Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.15244 -1.15854 0. C 1.37379 -1.15854 0. C 0.50329 1.24959 0. C -0.67018 0.27371 0.00078 H -0.52573 -1.70523 -0.9032 H -1.30788 0.45593 -0.9015 H 0.1222 2.30385 0.00003 H 1.75487 -2.21279 0. S 1.87241 -0.42659 1.24298 O 2.7246 -1.01049 2.28823 O 1.35522 1.00585 1.24265 C 1.35393 1.00538 -1.24345 C 1.87229 -0.42663 -1.24306 C 1.60878 1.92704 -2.20374 C 2.65902 -0.97176 -2.20246 H 2.61951 2.17022 -2.45712 H 0.79928 2.41155 -2.70857 H 3.72412 -0.92121 -2.1135 H 2.21509 -1.45273 -3.04893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.4696 estimate D2E/DX2 ! ! R13 R(9,11) 1.523 estimate D2E/DX2 ! ! R14 R(12,13) 1.5229 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(13,15) 1.3552 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,9) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,13) 109.8745 estimate D2E/DX2 ! ! A9 A(9,2,13) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,11) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,12) 109.8752 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,9,10) 125.3206 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.8743 estimate D2E/DX2 ! ! A21 A(10,9,11) 124.8051 estimate D2E/DX2 ! ! A22 A(3,11,9) 109.8738 estimate D2E/DX2 ! ! A23 A(3,12,13) 109.8742 estimate D2E/DX2 ! ! A24 A(3,12,14) 124.9807 estimate D2E/DX2 ! ! A25 A(13,12,14) 125.1451 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8738 estimate D2E/DX2 ! ! A27 A(2,13,15) 124.981 estimate D2E/DX2 ! ! A28 A(12,13,15) 125.1452 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(12,14,17) 120.0 estimate D2E/DX2 ! ! A31 A(16,14,17) 120.0 estimate D2E/DX2 ! ! A32 A(13,15,18) 120.0 estimate D2E/DX2 ! ! A33 A(13,15,19) 120.0 estimate D2E/DX2 ! ! A34 A(18,15,19) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,13) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,13) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,9,10) 120.4658 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -59.5342 estimate D2E/DX2 ! ! D13 D(8,2,9,10) -0.0257 estimate D2E/DX2 ! ! D14 D(8,2,9,11) 179.9743 estimate D2E/DX2 ! ! D15 D(13,2,9,10) -120.5159 estimate D2E/DX2 ! ! D16 D(13,2,9,11) 59.4841 estimate D2E/DX2 ! ! D17 D(1,2,13,12) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,13,15) -120.5203 estimate D2E/DX2 ! ! D19 D(8,2,13,12) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,13,15) -0.0318 estimate D2E/DX2 ! ! D21 D(9,2,13,12) -59.5415 estimate D2E/DX2 ! ! D22 D(9,2,13,15) 120.4584 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(11,3,4,6) 179.24 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,11,9) 59.4837 estimate D2E/DX2 ! ! D30 D(7,3,11,9) 179.973 estimate D2E/DX2 ! ! D31 D(12,3,11,9) -59.5352 estimate D2E/DX2 ! ! D32 D(4,3,12,13) -59.5417 estimate D2E/DX2 ! ! D33 D(4,3,12,14) 120.4581 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 179.9679 estimate D2E/DX2 ! ! D35 D(7,3,12,14) -0.0324 estimate D2E/DX2 ! ! D36 D(11,3,12,13) 59.4778 estimate D2E/DX2 ! ! D37 D(11,3,12,14) -120.5225 estimate D2E/DX2 ! ! D38 D(2,9,11,3) 0.0447 estimate D2E/DX2 ! ! D39 D(10,9,11,3) -179.9553 estimate D2E/DX2 ! ! D40 D(3,12,13,2) 0.0517 estimate D2E/DX2 ! ! D41 D(3,12,13,15) -179.9482 estimate D2E/DX2 ! ! D42 D(14,12,13,2) -179.9481 estimate D2E/DX2 ! ! D43 D(14,12,13,15) 0.052 estimate D2E/DX2 ! ! D44 D(3,12,14,16) 123.9601 estimate D2E/DX2 ! ! D45 D(3,12,14,17) -56.0399 estimate D2E/DX2 ! ! D46 D(13,12,14,16) -56.0402 estimate D2E/DX2 ! ! D47 D(13,12,14,17) 123.9598 estimate D2E/DX2 ! ! D48 D(2,13,15,18) -89.4675 estimate D2E/DX2 ! ! D49 D(2,13,15,19) 90.5325 estimate D2E/DX2 ! ! D50 D(12,13,15,18) 90.5325 estimate D2E/DX2 ! ! D51 D(12,13,15,19) -89.4675 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152439 -1.158537 0.000000 2 6 0 1.373794 -1.158537 0.000000 3 6 0 0.503288 1.249594 0.000000 4 6 0 -0.670177 0.273705 0.000781 5 1 0 -0.525731 -1.705234 -0.903203 6 1 0 -1.307884 0.455927 -0.901503 7 1 0 0.122200 2.303849 0.000032 8 1 0 1.754870 -2.212788 0.000002 9 16 0 1.872410 -0.426592 1.242975 10 8 0 2.724598 -1.010495 2.288230 11 8 0 1.355219 1.005850 1.242648 12 6 0 1.353927 1.005381 -1.243446 13 6 0 1.872291 -0.426632 -1.243064 14 6 0 1.608783 1.927036 -2.203742 15 6 0 2.659024 -0.971764 -2.202465 16 1 0 2.619507 2.170216 -2.457117 17 1 0 0.799279 2.411550 -2.708569 18 1 0 3.724120 -0.921212 -2.113496 19 1 0 2.215094 -1.452725 -3.048929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 S 2.486110 1.526220 2.495813 2.915169 3.462959 10 O 3.679029 2.661312 3.908736 4.290232 4.607878 11 O 2.915781 2.495815 1.526228 2.486061 3.936067 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 C 2.486046 1.526235 2.495819 2.915779 2.738766 14 C 4.180806 3.799007 2.556858 3.575903 4.409187 15 C 3.576319 2.556863 3.799010 4.181993 3.516919 16 H 4.980131 4.320859 3.370957 4.523277 5.227455 17 H 4.581226 4.517957 2.962111 3.751035 4.686460 18 H 4.421640 3.169735 4.421880 5.020741 4.487842 19 H 3.871399 3.176523 4.419138 4.539392 3.489989 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 S 3.935975 3.473248 2.179287 0.000000 10 O 5.346559 4.795122 2.760773 1.469600 0.000000 11 O 3.462935 2.179273 3.473258 1.522950 2.652185 12 C 2.739354 2.179314 3.473259 2.915761 4.291297 13 C 3.317994 3.473274 2.179301 2.486039 3.679315 14 C 3.516665 2.684872 4.692118 4.181976 5.481965 15 C 4.412160 4.692133 2.684864 3.575895 4.491340 16 H 4.558851 3.505993 5.098603 4.581730 5.713692 17 H 3.395598 2.794022 5.443713 4.982104 6.354938 18 H 5.355978 5.276537 3.164330 3.865149 4.514666 19 H 4.545962 5.271454 3.175765 4.426152 5.379631 11 12 13 14 15 11 O 0.000000 12 C 2.486094 0.000000 13 C 2.915156 1.522945 0.000000 14 C 3.576378 1.355200 2.555795 0.000000 15 C 4.180869 2.555797 1.355200 3.083188 0.000000 16 H 4.079514 2.105120 2.962410 1.070000 3.152530 17 H 4.230506 2.105120 3.369619 1.070000 3.893790 18 H 4.537506 3.175935 2.105120 3.548987 1.070000 19 H 5.020121 3.169174 2.105120 3.536205 1.070000 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 3.300783 4.473936 0.000000 19 H 3.693169 4.129528 1.853294 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 -0.296900 -0.443784 1.854229 2 6 0 -0.508676 0.640452 0.801152 3 6 0 0.575792 -1.415820 -0.272418 4 6 0 0.347383 -1.667049 1.215565 5 1 0 0.354308 -0.046025 2.673812 6 1 0 1.326144 -1.892702 1.710638 7 1 0 1.050530 -2.316039 -0.742430 8 1 0 -0.983442 1.540647 1.271162 9 16 0 -1.410932 0.094520 -0.302135 10 8 0 -2.709711 0.659110 -0.694736 11 8 0 -0.765641 -1.128063 -0.941093 12 6 0 1.486434 -0.202421 -0.439087 13 6 0 0.841103 1.020719 0.198751 14 6 0 2.689802 -0.213889 -1.062258 15 6 0 1.382883 2.262563 0.228168 16 1 0 2.876397 0.453334 -1.877670 17 1 0 3.453327 -0.890166 -0.738872 18 1 0 1.174729 2.955874 -0.559799 19 1 0 2.018800 2.549750 1.039359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5693686 1.0086255 0.8881122 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 351.2816026816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.319181686873 A.U. after 30 cycles NFock= 29 Conv=0.51D-08 -V/T= 1.0093 ********************************************************************** 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 -- -1.19901 -1.09179 -1.06299 -1.01053 -0.97644 Alpha occ. eigenvalues -- -0.91651 -0.85701 -0.78684 -0.77999 -0.69664 Alpha occ. eigenvalues -- -0.65513 -0.62447 -0.60678 -0.59639 -0.56673 Alpha occ. eigenvalues -- -0.54787 -0.53203 -0.52492 -0.51701 -0.50424 Alpha occ. eigenvalues -- -0.48957 -0.47753 -0.45414 -0.41650 -0.41154 Alpha occ. eigenvalues -- -0.38309 -0.34814 -0.30676 -0.25573 Alpha virt. eigenvalues -- -0.06148 -0.04044 -0.02479 0.00695 0.04262 Alpha virt. eigenvalues -- 0.08714 0.10249 0.11240 0.12217 0.12594 Alpha virt. eigenvalues -- 0.12813 0.13432 0.15243 0.17484 0.18162 Alpha virt. eigenvalues -- 0.18790 0.18997 0.19447 0.19780 0.20108 Alpha virt. eigenvalues -- 0.20731 0.23148 0.24699 0.28320 0.30558 Alpha virt. eigenvalues -- 0.31650 0.31941 0.33873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.620379 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.228997 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833807 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.850724 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.768115 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.612284 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.650371 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501789 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167999 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.752106 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.226200 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.618696 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832643 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805402 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.808627 Mulliken charges: 1 1 C -0.122541 2 C -0.620379 3 C 0.081193 4 C -0.228997 5 H 0.166193 6 H 0.163672 7 H 0.149276 8 H 0.231885 9 S 1.387716 10 O -0.650371 11 O -0.501789 12 C -0.167999 13 C 0.247894 14 C -0.226200 15 C -0.618696 16 H 0.167357 17 H 0.155817 18 H 0.194598 19 H 0.191373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043652 2 C -0.388494 3 C 0.230469 4 C -0.065325 9 S 1.387716 10 O -0.650371 11 O -0.501789 12 C -0.167999 13 C 0.247894 14 C 0.096974 15 C -0.232725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3647 Y= -0.5037 Z= 1.6539 Tot= 4.6947 N-N= 3.512816026816D+02 E-N=-6.304052228178D+02 KE=-3.432692793077D+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 -0.022524606 0.126392565 -0.055101290 2 6 -0.080274751 -0.108745884 -0.165241337 3 6 -0.041181226 0.020604678 0.013147871 4 6 0.078752129 -0.105239329 -0.051080811 5 1 -0.009807331 -0.013299462 0.034346381 6 1 -0.016777399 0.002193424 0.034687858 7 1 0.008671496 -0.005104031 0.009535855 8 1 -0.000558708 -0.012435491 -0.008813862 9 16 0.119478903 0.029325619 0.248775182 10 8 -0.017466604 0.004366995 -0.036681429 11 8 -0.046680769 0.060316262 -0.059429546 12 6 0.033884933 -0.027277228 0.023667579 13 6 -0.007631918 0.043836993 0.015557106 14 6 -0.008162971 -0.014264277 0.018421439 15 6 -0.002902874 -0.005063327 0.001767847 16 1 0.004416093 -0.008345816 -0.017735813 17 1 -0.000300857 0.017303011 0.005005448 18 1 0.003213337 0.018530913 -0.018068505 19 1 0.005853123 -0.023095615 0.007240026 ------------------------------------------------------------------- Cartesian Forces: Max 0.248775182 RMS 0.057129026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190527703 RMS 0.025788295 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00571 0.00788 0.00983 0.01571 0.02190 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03192 Eigenvalues --- 0.03419 0.03904 0.05407 0.05600 0.06969 Eigenvalues --- 0.07045 0.08486 0.09027 0.10064 0.11275 Eigenvalues --- 0.11662 0.12861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18577 0.20513 0.25000 0.25000 Eigenvalues --- 0.25000 0.26791 0.27929 0.28277 0.28311 Eigenvalues --- 0.29196 0.29836 0.29846 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.60102 0.65386 Eigenvalues --- 0.87694 RFO step: Lambda=-1.41069429D-01 EMin= 5.70993962D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.03917326 RMS(Int)= 0.00156579 Iteration 2 RMS(Cart)= 0.00155095 RMS(Int)= 0.00055590 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00055590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00247 0.00000 -0.00720 -0.00718 2.87699 R2 2.87795 -0.08787 0.00000 -0.15574 -0.15551 2.72244 R3 2.11616 -0.01794 0.00000 -0.02688 -0.02688 2.08927 R4 2.11840 0.01150 0.00000 0.01729 0.01729 2.13569 R5 2.88414 0.19053 0.00000 0.17219 0.17253 3.05667 R6 2.88417 -0.00449 0.00000 -0.00473 -0.00491 2.87926 R7 2.88416 -0.00672 0.00000 -0.02054 -0.02040 2.86375 R8 2.11842 -0.00775 0.00000 -0.01164 -0.01164 2.10678 R9 2.88415 -0.02153 0.00000 -0.04405 -0.04414 2.84001 R10 2.88416 0.00078 0.00000 -0.00449 -0.00474 2.87942 R11 2.11615 -0.01804 0.00000 -0.02703 -0.02703 2.08912 R12 2.77714 -0.03795 0.00000 -0.02553 -0.02553 2.75162 R13 2.87796 0.04539 0.00000 0.05014 0.05051 2.92847 R14 2.87795 -0.01807 0.00000 -0.03299 -0.03360 2.84435 R15 2.56096 -0.00840 0.00000 -0.00846 -0.00846 2.55250 R16 2.56096 0.01387 0.00000 0.01395 0.01395 2.57491 R17 2.02201 0.00647 0.00000 0.00863 0.00863 2.03064 R18 2.02201 0.00570 0.00000 0.00760 0.00760 2.02961 R19 2.02201 0.00257 0.00000 0.00343 0.00343 2.02544 R20 2.02201 0.00223 0.00000 0.00297 0.00297 2.02498 A1 1.91767 0.01395 0.00000 0.02858 0.02836 1.94603 A2 1.91065 0.01072 0.00000 0.05029 0.04888 1.95953 A3 1.92433 -0.00239 0.00000 0.01277 0.01013 1.93446 A4 1.91765 0.00999 0.00000 0.01225 0.01226 1.92991 A5 1.90361 -0.00561 0.00000 -0.01022 -0.01055 1.89306 A6 1.90352 -0.01353 0.00000 -0.02083 -0.02059 1.88294 A7 1.91767 0.00132 0.00000 0.01052 0.01055 1.92822 A8 1.91767 0.00430 0.00000 0.00860 0.00843 1.92610 A9 1.90352 0.00329 0.00000 -0.00078 -0.00093 1.90259 A10 1.91767 0.01665 0.00000 0.03089 0.03074 1.94840 A11 1.90355 0.00993 0.00000 0.00330 0.00307 1.90661 A12 1.90353 -0.02592 0.00000 -0.02323 -0.02299 1.88054 A13 1.91763 -0.02357 0.00000 -0.03200 -0.03167 1.88597 A14 1.91768 0.01233 0.00000 0.03025 0.03002 1.94771 A15 1.90358 0.01050 0.00000 -0.00963 -0.00986 1.89372 A16 1.91766 0.02569 0.00000 0.03926 0.03898 1.95664 A17 1.92433 -0.01156 0.00000 0.00612 0.00319 1.92752 A18 1.91069 0.01382 0.00000 0.04979 0.04808 1.95877 A19 2.18726 0.01163 0.00000 0.00177 0.00138 2.18864 A20 1.91767 -0.06255 0.00000 -0.07232 -0.07161 1.84606 A21 2.17826 0.05092 0.00000 0.07055 0.07016 2.24842 A22 1.91766 0.03072 0.00000 0.04472 0.04506 1.96272 A23 1.91767 0.01449 0.00000 0.01934 0.01890 1.93657 A24 2.18132 -0.00763 0.00000 -0.01035 -0.01020 2.17112 A25 2.18419 -0.00685 0.00000 -0.00899 -0.00883 2.17537 A26 1.91766 -0.00128 0.00000 0.00093 0.00057 1.91823 A27 2.18133 -0.00363 0.00000 -0.00793 -0.00778 2.17355 A28 2.18420 0.00491 0.00000 0.00701 0.00716 2.19136 A29 2.09440 0.00285 0.00000 0.00647 0.00646 2.10086 A30 2.09440 0.00478 0.00000 0.01087 0.01086 2.10526 A31 2.09440 -0.00763 0.00000 -0.01734 -0.01735 2.07704 A32 2.09440 0.00419 0.00000 0.00953 0.00953 2.10392 A33 2.09440 0.00543 0.00000 0.01236 0.01236 2.10675 A34 2.09440 -0.00962 0.00000 -0.02189 -0.02189 2.07250 D1 3.14105 0.00333 0.00000 0.00693 0.00646 -3.13568 D2 1.03806 -0.00092 0.00000 -0.00713 -0.00741 1.03064 D3 -1.03920 0.00632 0.00000 0.01204 0.01134 -1.02786 D4 -1.02650 0.01603 0.00000 0.07285 0.07355 -0.95295 D5 -3.12949 0.01177 0.00000 0.05878 0.05967 -3.06982 D6 1.07643 0.01902 0.00000 0.07795 0.07843 1.15486 D7 0.00091 -0.00523 0.00000 0.00187 0.00216 0.00308 D8 2.10837 0.02110 0.00000 0.09299 0.09304 2.20141 D9 -2.10650 -0.02602 0.00000 -0.08725 -0.08706 -2.19355 D10 0.00096 0.00032 0.00000 0.00387 0.00382 0.00478 D11 2.10252 0.01432 0.00000 0.03249 0.03222 2.13475 D12 -1.03907 0.01358 0.00000 0.02108 0.02138 -1.01769 D13 -0.00045 0.00474 0.00000 0.01735 0.01730 0.01685 D14 3.14114 0.00400 0.00000 0.00595 0.00645 -3.13559 D15 -2.10340 -0.00340 0.00000 0.00082 0.00092 -2.10248 D16 1.03819 -0.00414 0.00000 -0.01058 -0.00993 1.02827 D17 1.03812 -0.01486 0.00000 -0.02718 -0.02678 1.01134 D18 -2.10348 -0.00812 0.00000 -0.01605 -0.01595 -2.11943 D19 3.14104 -0.00837 0.00000 -0.01984 -0.01951 3.12153 D20 -0.00055 -0.00163 0.00000 -0.00870 -0.00868 -0.00923 D21 -1.03920 -0.00206 0.00000 -0.00213 -0.00183 -1.04103 D22 2.10240 0.00468 0.00000 0.00901 0.00900 2.11139 D23 3.14108 -0.00045 0.00000 0.01459 0.01515 -3.12695 D24 1.02541 -0.01119 0.00000 -0.04953 -0.05038 0.97504 D25 -1.03919 -0.01299 0.00000 -0.00368 -0.00299 -1.04218 D26 3.12833 -0.02373 0.00000 -0.06781 -0.06852 3.05981 D27 1.03811 -0.00966 0.00000 -0.02704 -0.02629 1.01182 D28 -1.07755 -0.02041 0.00000 -0.09116 -0.09182 -1.16937 D29 1.03819 -0.01828 0.00000 -0.04102 -0.04134 0.99685 D30 3.14112 -0.00612 0.00000 -0.02068 -0.02130 3.11982 D31 -1.03909 0.00109 0.00000 -0.00919 -0.00976 -1.04885 D32 -1.03920 0.01734 0.00000 0.04110 0.04047 -0.99872 D33 2.10239 0.00970 0.00000 0.02448 0.02399 2.12638 D34 3.14103 0.00547 0.00000 -0.00092 -0.00141 3.13963 D35 -0.00057 -0.00217 0.00000 -0.01754 -0.01790 -0.01846 D36 1.03808 0.02031 0.00000 0.02580 0.02551 1.06359 D37 -2.10351 0.01267 0.00000 0.00918 0.00902 -2.09449 D38 0.00078 0.00419 0.00000 0.01588 0.01570 0.01648 D39 -3.14081 0.00346 0.00000 0.00455 0.00435 -3.13647 D40 0.00090 0.00282 0.00000 -0.00604 -0.00629 -0.00539 D41 -3.14069 -0.00394 0.00000 -0.01720 -0.01726 3.12524 D42 -3.14069 0.01047 0.00000 0.01062 0.01025 -3.13044 D43 0.00091 0.00372 0.00000 -0.00054 -0.00072 0.00019 D44 2.16351 0.02042 0.00000 0.07491 0.07471 2.23822 D45 -0.97808 0.01836 0.00000 0.06651 0.06631 -0.91177 D46 -0.97809 0.01163 0.00000 0.05579 0.05599 -0.92209 D47 2.16351 0.00957 0.00000 0.04739 0.04759 2.21110 D48 -1.56150 -0.02580 0.00000 -0.09581 -0.09566 -1.65716 D49 1.58009 -0.02459 0.00000 -0.09088 -0.09073 1.48936 D50 1.58009 -0.01805 0.00000 -0.08300 -0.08315 1.49694 D51 -1.56150 -0.01684 0.00000 -0.07807 -0.07822 -1.63972 Item Value Threshold Converged? Maximum Force 0.190528 0.000450 NO RMS Force 0.025788 0.000300 NO Maximum Displacement 0.125447 0.001800 NO RMS Displacement 0.039479 0.001200 NO Predicted change in Energy=-7.706416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151425 -1.116183 -0.037618 2 6 0 1.370126 -1.165341 -0.020958 3 6 0 0.494356 1.249699 -0.008328 4 6 0 -0.635987 0.240502 -0.028011 5 1 0 -0.579653 -1.680720 -0.886299 6 1 0 -1.331562 0.407982 -0.870796 7 1 0 0.110688 2.296218 0.014170 8 1 0 1.733120 -2.235526 -0.035012 9 16 0 1.892619 -0.407960 1.309359 10 8 0 2.731632 -0.999330 2.342095 11 8 0 1.330073 1.033357 1.221869 12 6 0 1.363702 0.997333 -1.234003 13 6 0 1.875888 -0.417933 -1.248581 14 6 0 1.621632 1.917053 -2.189014 15 6 0 2.663575 -0.965559 -2.216201 16 1 0 2.633822 2.124722 -2.484045 17 1 0 0.820045 2.445794 -2.670073 18 1 0 3.729264 -0.858237 -2.176491 19 1 0 2.230257 -1.507273 -3.032929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522436 0.000000 3 C 2.452609 2.568960 0.000000 4 C 1.440656 2.449681 1.515434 0.000000 5 H 1.105595 2.194554 3.242173 2.104977 0.000000 6 H 2.099997 3.239859 2.187765 1.105514 2.219974 7 H 3.422845 3.683722 1.114858 2.187526 4.135632 8 H 2.191904 1.130158 3.698924 3.426869 2.526146 9 S 2.548341 1.617520 2.537572 2.933072 3.543016 10 O 3.740148 2.732267 3.948168 4.300633 4.674551 11 O 2.898563 2.525965 1.502868 2.460937 3.931620 12 C 2.862498 2.479653 1.523723 2.454784 3.327085 13 C 2.462516 1.523638 2.495568 2.869293 2.784881 14 C 4.119800 3.776887 2.543915 3.546490 4.414373 15 C 3.562743 2.555781 3.806257 4.138825 3.577516 16 H 4.924031 4.299796 3.387058 4.502670 5.230736 17 H 4.534452 4.512283 2.936257 3.736821 4.708409 18 H 4.438588 3.210322 4.428201 4.987846 4.572509 19 H 3.846719 3.150986 4.445499 4.505508 3.540296 6 7 8 9 10 6 H 0.000000 7 H 2.535486 0.000000 8 H 4.132668 4.813668 0.000000 9 S 3.976705 3.487889 2.274373 0.000000 10 O 5.367750 4.811363 2.859344 1.456093 0.000000 11 O 3.443057 2.130787 3.525307 1.549679 2.711289 12 C 2.782751 2.194330 3.467769 2.953522 4.318145 13 C 3.333556 3.475210 2.190154 2.558014 3.736747 14 C 3.568802 2.698284 4.679322 4.209243 5.501667 15 C 4.433718 4.704358 2.690009 3.651693 4.558930 16 H 4.612379 3.554813 5.081416 4.621015 5.749861 17 H 3.466913 2.780418 5.449037 5.013003 6.375333 18 H 5.377742 5.276711 3.235344 3.965749 4.629558 19 H 4.585801 5.314502 3.124901 4.491988 5.422202 11 12 13 14 15 11 O 0.000000 12 C 2.456366 0.000000 13 C 2.916724 1.505166 0.000000 14 C 3.535541 1.350725 2.530063 0.000000 15 C 4.194546 2.550947 1.362584 3.065263 0.000000 16 H 4.077332 2.108748 2.926761 1.074569 3.102010 17 H 4.171609 2.110900 3.366953 1.074024 3.904092 18 H 4.569802 3.150763 2.118935 3.484896 1.071815 19 H 5.036709 3.203140 2.120409 3.578913 1.071571 16 17 18 19 16 H 0.000000 17 H 1.851346 0.000000 18 H 3.192590 4.429876 0.000000 19 H 3.695339 4.212731 1.844385 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 -0.214057 -0.440399 1.846945 2 6 0 -0.462000 0.663131 0.827848 3 6 0 0.566110 -1.424964 -0.259536 4 6 0 0.360159 -1.609061 1.230509 5 1 0 0.408027 -0.096658 2.693818 6 1 0 1.292247 -1.900327 1.748715 7 1 0 0.996642 -2.338899 -0.730994 8 1 0 -0.906326 1.573678 1.328582 9 16 0 -1.464593 0.095955 -0.307708 10 8 0 -2.751417 0.677173 -0.663343 11 8 0 -0.758501 -1.144289 -0.911639 12 6 0 1.468851 -0.213511 -0.457450 13 6 0 0.873065 1.012010 0.181815 14 6 0 2.654882 -0.243073 -1.103141 15 6 0 1.439273 2.251259 0.199335 16 1 0 2.861081 0.455840 -1.892889 17 1 0 3.408196 -0.958643 -0.831106 18 1 0 1.293765 2.928244 -0.618776 19 1 0 2.041515 2.566054 1.027871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5704066 0.9938023 0.8792666 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 350.8848760340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.004308 -0.008391 0.004220 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235344539436 A.U. after 21 cycles NFock= 20 Conv=0.56D-08 -V/T= 1.0068 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 -0.005116784 0.090061562 -0.044370963 2 6 -0.058269900 -0.084478553 -0.112188711 3 6 -0.029926259 0.019604281 0.017376517 4 6 0.052729824 -0.073665367 -0.044188090 5 1 -0.008161049 -0.019561874 0.028406801 6 1 -0.018922307 0.008345707 0.027864259 7 1 0.006026244 -0.002850266 0.006070970 8 1 -0.002378884 -0.000873253 -0.005275838 9 16 0.088730147 0.011707936 0.177705351 10 8 -0.015518862 0.000903335 -0.033113125 11 8 -0.039770051 0.045185702 -0.053626630 12 6 0.032348191 -0.017142510 0.016917499 13 6 0.000366987 0.028589295 0.016335876 14 6 -0.006343848 -0.008766729 0.012617201 15 6 -0.005399362 -0.000808509 0.007079510 16 1 0.001300660 -0.008516169 -0.016284319 17 1 0.001818511 0.015666814 0.006586525 18 1 0.000546002 0.018823488 -0.017754470 19 1 0.005940742 -0.022224890 0.009841635 ------------------------------------------------------------------- Cartesian Forces: Max 0.177705351 RMS 0.041877616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122772778 RMS 0.017884470 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.38D-02 DEPred=-7.71D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D-01 1.3150D+00 Trust test= 1.09D+00 RLast= 4.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06884870 RMS(Int)= 0.01816922 Iteration 2 RMS(Cart)= 0.02323255 RMS(Int)= 0.00329477 Iteration 3 RMS(Cart)= 0.00016618 RMS(Int)= 0.00329158 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00329158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87699 -0.00395 -0.01435 0.00000 -0.01397 2.86302 R2 2.72244 -0.04946 -0.31102 0.00000 -0.30937 2.41307 R3 2.08927 -0.00866 -0.05377 0.00000 -0.05377 2.03550 R4 2.13569 0.00013 0.03457 0.00000 0.03457 2.17026 R5 3.05667 0.12277 0.34506 0.00000 0.34683 3.40350 R6 2.87926 -0.00605 -0.00981 0.00000 -0.01097 2.86829 R7 2.86375 0.00141 -0.04081 0.00000 -0.03977 2.82398 R8 2.10678 -0.00463 -0.02328 0.00000 -0.02328 2.08349 R9 2.84001 -0.02161 -0.08829 0.00000 -0.08875 2.75126 R10 2.87942 0.00312 -0.00948 0.00000 -0.01110 2.86832 R11 2.08912 -0.00807 -0.05406 0.00000 -0.05406 2.03506 R12 2.75162 -0.03279 -0.05105 0.00000 -0.05105 2.70057 R13 2.92847 0.04086 0.10102 0.00000 0.10293 3.03140 R14 2.84435 -0.00942 -0.06720 0.00000 -0.07102 2.77333 R15 2.55250 -0.00378 -0.01691 0.00000 -0.01691 2.53559 R16 2.57491 0.00291 0.02791 0.00000 0.02791 2.60282 R17 2.03064 0.00405 0.01727 0.00000 0.01727 2.04791 R18 2.02961 0.00341 0.01521 0.00000 0.01521 2.04482 R19 2.02544 0.00177 0.00686 0.00000 0.00686 2.03230 R20 2.02498 0.00133 0.00594 0.00000 0.00594 2.03091 A1 1.94603 0.01089 0.05672 0.00000 0.05520 2.00122 A2 1.95953 0.00645 0.09775 0.00000 0.08880 2.04832 A3 1.93446 0.00145 0.02026 0.00000 0.00468 1.93914 A4 1.92991 0.00645 0.02452 0.00000 0.02434 1.95425 A5 1.89306 -0.00118 -0.02109 0.00000 -0.02268 1.87038 A6 1.88294 -0.00876 -0.04117 0.00000 -0.03953 1.84341 A7 1.92822 -0.00094 0.02111 0.00000 0.02139 1.94961 A8 1.92610 0.00489 0.01685 0.00000 0.01580 1.94190 A9 1.90259 -0.00081 -0.00186 0.00000 -0.00303 1.89957 A10 1.94840 0.01116 0.06147 0.00000 0.06012 2.00852 A11 1.90661 0.00699 0.00614 0.00000 0.00479 1.91140 A12 1.88054 -0.01610 -0.04598 0.00000 -0.04445 1.83609 A13 1.88597 -0.01493 -0.06333 0.00000 -0.06124 1.82473 A14 1.94771 0.00977 0.06005 0.00000 0.05833 2.00604 A15 1.89372 0.00327 -0.01972 0.00000 -0.02086 1.87286 A16 1.95664 0.01416 0.07796 0.00000 0.07609 2.03273 A17 1.92752 -0.00271 0.00638 0.00000 -0.01062 1.91690 A18 1.95877 0.00885 0.09617 0.00000 0.08579 2.04457 A19 2.18864 0.00007 0.00277 0.00000 0.00046 2.18910 A20 1.84606 -0.04347 -0.14321 0.00000 -0.13882 1.70724 A21 2.24842 0.04340 0.14033 0.00000 0.13793 2.38635 A22 1.96272 0.02479 0.09011 0.00000 0.09188 2.05459 A23 1.93657 0.00709 0.03781 0.00000 0.03519 1.97176 A24 2.17112 -0.00539 -0.02041 0.00000 -0.01960 2.15152 A25 2.17537 -0.00178 -0.01765 0.00000 -0.01656 2.15881 A26 1.91823 0.00283 0.00114 0.00000 -0.00118 1.91705 A27 2.17355 -0.00539 -0.01556 0.00000 -0.01455 2.15900 A28 2.19136 0.00252 0.01432 0.00000 0.01533 2.20668 A29 2.10086 0.00251 0.01292 0.00000 0.01287 2.11372 A30 2.10526 0.00419 0.02172 0.00000 0.02167 2.12692 A31 2.07704 -0.00671 -0.03470 0.00000 -0.03476 2.04228 A32 2.10392 0.00330 0.01905 0.00000 0.01903 2.12295 A33 2.10675 0.00388 0.02471 0.00000 0.02469 2.13144 A34 2.07250 -0.00718 -0.04378 0.00000 -0.04380 2.02870 D1 -3.13568 0.00048 0.01292 0.00000 0.01015 -3.12553 D2 1.03064 -0.00159 -0.01483 0.00000 -0.01658 1.01406 D3 -1.02786 0.00483 0.02268 0.00000 0.01860 -1.00926 D4 -0.95295 0.01582 0.14709 0.00000 0.15105 -0.80190 D5 -3.06982 0.01375 0.11934 0.00000 0.12432 -2.94549 D6 1.15486 0.02016 0.15686 0.00000 0.15951 1.31437 D7 0.00308 -0.00271 0.00432 0.00000 0.00591 0.00899 D8 2.20141 0.01754 0.18607 0.00000 0.18409 2.38549 D9 -2.19355 -0.02050 -0.17412 0.00000 -0.17102 -2.36457 D10 0.00478 -0.00025 0.00763 0.00000 0.00715 0.01193 D11 2.13475 0.00979 0.06445 0.00000 0.06261 2.19736 D12 -1.01769 0.00993 0.04275 0.00000 0.04448 -0.97321 D13 0.01685 0.00317 0.03460 0.00000 0.03405 0.05090 D14 -3.13559 0.00331 0.01290 0.00000 0.01591 -3.11967 D15 -2.10248 -0.00177 0.00184 0.00000 0.00237 -2.10011 D16 1.02827 -0.00163 -0.01986 0.00000 -0.01576 1.01251 D17 1.01134 -0.00968 -0.05356 0.00000 -0.05105 0.96029 D18 -2.11943 -0.00541 -0.03191 0.00000 -0.03123 -2.15065 D19 3.12153 -0.00435 -0.03901 0.00000 -0.03699 3.08455 D20 -0.00923 -0.00008 -0.01736 0.00000 -0.01716 -0.02639 D21 -1.04103 -0.00296 -0.00366 0.00000 -0.00200 -1.04302 D22 2.11139 0.00131 0.01799 0.00000 0.01783 2.12922 D23 -3.12695 0.00189 0.03031 0.00000 0.03358 -3.09338 D24 0.97504 -0.01249 -0.10075 0.00000 -0.10531 0.86973 D25 -1.04218 -0.00515 -0.00597 0.00000 -0.00225 -1.04443 D26 3.05981 -0.01953 -0.13703 0.00000 -0.14114 2.91867 D27 1.01182 -0.00650 -0.05258 0.00000 -0.04831 0.96351 D28 -1.16937 -0.02088 -0.18364 0.00000 -0.18719 -1.35657 D29 0.99685 -0.01355 -0.08268 0.00000 -0.08414 0.91271 D30 3.11982 -0.00492 -0.04260 0.00000 -0.04603 3.07379 D31 -1.04885 -0.00002 -0.01952 0.00000 -0.02273 -1.07157 D32 -0.99872 0.01123 0.08095 0.00000 0.07733 -0.92140 D33 2.12638 0.00650 0.04797 0.00000 0.04512 2.17149 D34 3.13963 0.00198 -0.00281 0.00000 -0.00564 3.13399 D35 -0.01846 -0.00276 -0.03579 0.00000 -0.03785 -0.05631 D36 1.06359 0.01242 0.05102 0.00000 0.04949 1.11308 D37 -2.09449 0.00768 0.01804 0.00000 0.01728 -2.07722 D38 0.01648 0.00217 0.03139 0.00000 0.03030 0.04678 D39 -3.13647 0.00192 0.00869 0.00000 0.00720 -3.12927 D40 -0.00539 0.00167 -0.01258 0.00000 -0.01406 -0.01945 D41 3.12524 -0.00271 -0.03451 0.00000 -0.03480 3.09044 D42 -3.13044 0.00647 0.02049 0.00000 0.01833 -3.11211 D43 0.00019 0.00208 -0.00143 0.00000 -0.00240 -0.00221 D44 2.23822 0.01786 0.14942 0.00000 0.14829 2.38651 D45 -0.91177 0.01653 0.13262 0.00000 0.13149 -0.78028 D46 -0.92209 0.01256 0.11199 0.00000 0.11311 -0.80898 D47 2.21110 0.01123 0.09519 0.00000 0.09631 2.30741 D48 -1.65716 -0.02452 -0.19132 0.00000 -0.19047 -1.84763 D49 1.48936 -0.02371 -0.18146 0.00000 -0.18061 1.30875 D50 1.49694 -0.01958 -0.16629 0.00000 -0.16714 1.32980 D51 -1.63972 -0.01877 -0.15643 0.00000 -0.15728 -1.79700 Item Value Threshold Converged? Maximum Force 0.122773 0.000450 NO RMS Force 0.017884 0.000300 NO Maximum Displacement 0.251861 0.001800 NO RMS Displacement 0.079207 0.001200 NO Predicted change in Energy=-8.850773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147699 -1.029859 -0.110209 2 6 0 1.359664 -1.175309 -0.064779 3 6 0 0.476241 1.243611 -0.028093 4 6 0 -0.567647 0.175796 -0.085245 5 1 0 -0.679128 -1.610521 -0.845498 6 1 0 -1.360287 0.301498 -0.803332 7 1 0 0.088204 2.273314 0.040666 8 1 0 1.686623 -2.275443 -0.106552 9 16 0 1.926290 -0.368822 1.442638 10 8 0 2.738992 -0.973753 2.450525 11 8 0 1.279666 1.074481 1.174222 12 6 0 1.381740 0.979003 -1.217178 13 6 0 1.881259 -0.400256 -1.261047 14 6 0 1.646670 1.896875 -2.159348 15 6 0 2.672097 -0.952954 -2.243999 16 1 0 2.652521 2.036648 -2.537703 17 1 0 0.868977 2.512705 -2.591579 18 1 0 3.724149 -0.739285 -2.308143 19 1 0 2.273839 -1.609134 -2.996211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515045 0.000000 3 C 2.358963 2.575452 0.000000 4 C 1.276943 2.353812 1.494388 0.000000 5 H 1.077142 2.226118 3.185765 1.944567 0.000000 6 H 1.929585 3.181909 2.204859 1.076906 2.030165 7 H 3.315021 3.677055 1.102538 2.201267 4.056878 8 H 2.217257 1.148452 3.722220 3.330280 2.566114 9 S 2.673899 1.801053 2.620235 2.975023 3.683149 10 O 3.859209 2.875748 4.022474 4.322668 4.790907 11 O 2.848751 2.569645 1.455905 2.409660 3.889136 12 C 2.756826 2.443270 1.517850 2.393016 3.330309 13 C 2.416091 1.517836 2.489287 2.776956 2.862342 14 C 3.998062 3.729331 2.517719 3.488154 4.408783 15 C 3.536979 2.553609 3.815353 4.053423 3.690380 16 H 4.810137 4.254820 3.415149 4.454974 5.221616 17 H 4.443038 4.497437 2.887265 3.715742 4.737766 18 H 4.461675 3.288402 4.436148 4.919162 4.720935 19 H 3.811615 3.101164 4.492131 4.442268 3.653160 6 7 8 9 10 6 H 0.000000 7 H 2.588150 0.000000 8 H 4.050899 4.823672 0.000000 9 S 4.036743 3.510694 2.468326 0.000000 10 O 5.386830 4.835034 3.056226 1.429078 0.000000 11 O 3.387857 2.035125 3.609430 1.604149 2.820257 12 C 2.854644 2.220507 3.452226 3.031137 4.371206 13 C 3.348071 3.472388 2.210671 2.704243 3.852321 14 C 3.664123 2.722239 4.650141 4.264490 5.539369 15 C 4.461982 4.722817 2.699780 3.806407 4.695047 16 H 4.703340 3.644134 5.043568 4.707102 5.826870 17 H 3.613431 2.756017 5.456214 5.069124 6.408991 18 H 5.403625 5.273780 3.370206 4.175871 4.865227 19 H 4.654686 5.391941 3.023065 4.621964 5.503364 11 12 13 14 15 11 O 0.000000 12 C 2.395481 0.000000 13 C 2.909862 1.467582 0.000000 14 C 3.453073 1.341776 2.477658 0.000000 15 C 4.211127 2.540047 1.377351 3.029883 0.000000 16 H 4.072944 2.115958 2.857130 1.083708 3.004058 17 H 4.051964 2.122297 3.358626 1.082071 3.922097 18 H 4.625160 3.103159 2.146530 3.359672 1.075445 19 H 5.057933 3.264851 2.150884 3.658659 1.074712 16 17 18 19 16 H 0.000000 17 H 1.846770 0.000000 18 H 2.984441 4.336794 0.000000 19 H 3.693963 4.373434 1.825781 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 -0.057757 -0.447087 1.818580 2 6 0 -0.363094 0.699934 0.877053 3 6 0 0.546441 -1.437368 -0.235440 4 6 0 0.386476 -1.500112 1.249037 5 1 0 0.505231 -0.220593 2.708513 6 1 0 1.209485 -1.902211 1.815340 7 1 0 0.885880 -2.373431 -0.708892 8 1 0 -0.742799 1.627132 1.438364 9 16 0 -1.572975 0.101248 -0.315238 10 8 0 -2.830550 0.717493 -0.599863 11 8 0 -0.743258 -1.162212 -0.852387 12 6 0 1.434633 -0.233018 -0.489458 13 6 0 0.937967 0.990326 0.151284 14 6 0 2.584043 -0.298298 -1.178629 15 6 0 1.553204 2.222630 0.148958 16 1 0 2.840591 0.456850 -1.912357 17 1 0 3.304815 -1.088361 -1.013816 18 1 0 1.535892 2.860131 -0.716995 19 1 0 2.087492 2.596218 1.003343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5803136 0.9642770 0.8606190 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 350.6137423375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.006402 -0.015914 0.008842 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156941878980 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0045 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 0.061212678 -0.088236728 -0.022731066 2 6 -0.019333278 -0.059434722 -0.040553441 3 6 -0.013924543 0.020896889 0.015690309 4 6 -0.029655232 0.093389128 -0.023910934 5 1 -0.007594829 -0.037973757 0.013489086 6 1 -0.030954000 0.023920002 0.012381820 7 1 0.000313944 0.002553802 -0.000562175 8 1 -0.004910607 0.017628452 0.000801917 9 16 0.030672655 0.002615307 0.064529808 10 8 -0.009068198 -0.004390156 -0.024181597 11 8 -0.013790912 0.015896637 -0.022408209 12 6 0.027458192 0.006216023 0.004582816 13 6 0.020577349 -0.006385913 0.011238355 14 6 -0.002195911 0.003517849 -0.000392582 15 6 -0.011343043 0.007179276 0.017405342 16 1 -0.004172420 -0.008029425 -0.012579712 17 1 0.005462174 0.011543178 0.008909844 18 1 -0.004964028 0.017156070 -0.015575822 19 1 0.006210010 -0.018061912 0.013866240 ------------------------------------------------------------------- Cartesian Forces: Max 0.093389128 RMS 0.027340064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130924792 RMS 0.016970395 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00696 0.00973 0.01345 0.01417 Eigenvalues --- 0.02195 0.02510 0.02682 0.02682 0.02684 Eigenvalues --- 0.02887 0.03878 0.05032 0.05600 0.06852 Eigenvalues --- 0.07318 0.09331 0.10227 0.10338 0.11594 Eigenvalues --- 0.12405 0.13307 0.15781 0.16000 0.16000 Eigenvalues --- 0.16001 0.18869 0.20481 0.21834 0.24953 Eigenvalues --- 0.24981 0.26509 0.27369 0.27594 0.28232 Eigenvalues --- 0.29287 0.29829 0.31372 0.31450 0.31510 Eigenvalues --- 0.31581 0.36202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37606 0.51565 0.53930 0.57036 0.64662 Eigenvalues --- 0.87215 RFO step: Lambda=-9.06902876D-02 EMin= 5.41000762D-03 Quartic linear search produced a step of 0.05650. Iteration 1 RMS(Cart)= 0.07879193 RMS(Int)= 0.00512112 Iteration 2 RMS(Cart)= 0.00492323 RMS(Int)= 0.00119845 Iteration 3 RMS(Cart)= 0.00002147 RMS(Int)= 0.00119829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86302 -0.00556 -0.00079 -0.01348 -0.01389 2.84913 R2 2.41307 0.13092 -0.01748 0.21992 0.20328 2.61635 R3 2.03550 0.01501 -0.00304 0.02033 0.01729 2.05280 R4 2.17026 -0.01831 0.00195 -0.03301 -0.03106 2.13920 R5 3.40350 0.03142 0.01960 0.10593 0.12579 3.52928 R6 2.86829 -0.00263 -0.00062 -0.01160 -0.01269 2.85561 R7 2.82398 0.01240 -0.00225 0.02591 0.02399 2.84798 R8 2.08349 0.00224 -0.00132 -0.00005 -0.00137 2.08213 R9 2.75126 -0.00410 -0.00501 -0.03237 -0.03769 2.71357 R10 2.86832 0.01575 -0.00063 0.02887 0.02810 2.89642 R11 2.03506 0.01732 -0.00305 0.02516 0.02211 2.05716 R12 2.70057 -0.02035 -0.00288 -0.02958 -0.03247 2.66810 R13 3.03140 0.02819 0.00582 0.05169 0.05741 3.08881 R14 2.77333 0.02417 -0.00401 0.02949 0.02468 2.79800 R15 2.53559 0.00748 -0.00096 0.00654 0.00559 2.54117 R16 2.60282 -0.01952 0.00158 -0.02100 -0.01943 2.58339 R17 2.04791 -0.00052 0.00098 0.00257 0.00354 2.05145 R18 2.04482 -0.00092 0.00086 0.00139 0.00225 2.04707 R19 2.03230 -0.00052 0.00039 0.00055 0.00093 2.03323 R20 2.03091 -0.00098 0.00034 -0.00054 -0.00020 2.03071 A1 2.00122 -0.00705 0.00312 -0.00328 -0.00087 2.00036 A2 2.04832 -0.00226 0.00502 0.02265 0.02153 2.06986 A3 1.93914 0.01793 0.00026 0.08880 0.08422 2.02337 A4 1.95425 -0.00706 0.00138 -0.00051 0.00035 1.95460 A5 1.87038 0.00622 -0.00128 0.00655 0.00535 1.87573 A6 1.84341 0.00612 -0.00223 0.00568 0.00346 1.84687 A7 1.94961 0.00133 0.00121 -0.00639 -0.00510 1.94452 A8 1.94190 0.00910 0.00089 0.03354 0.03408 1.97598 A9 1.89957 -0.01596 -0.00017 -0.04040 -0.04026 1.85931 A10 2.00852 -0.00530 0.00340 0.01096 0.01349 2.02201 A11 1.91140 0.00606 0.00027 0.00609 0.00604 1.91744 A12 1.83609 0.00416 -0.00251 -0.00117 -0.00326 1.83284 A13 1.82473 0.00176 -0.00346 -0.01142 -0.01426 1.81047 A14 2.00604 0.00745 0.00330 0.03491 0.03730 2.04334 A15 1.87286 -0.01508 -0.00118 -0.04441 -0.04567 1.82719 A16 2.03273 -0.01669 0.00430 -0.02152 -0.01758 2.01515 A17 1.91690 0.02170 -0.00060 0.09501 0.08976 2.00666 A18 2.04457 0.00129 0.00485 0.02957 0.02909 2.07366 A19 2.18910 -0.02149 0.00003 -0.05940 -0.05970 2.12939 A20 1.70724 -0.00082 -0.00784 -0.02295 -0.03024 1.67700 A21 2.38635 0.02210 0.00779 0.08151 0.08866 2.47501 A22 2.05459 0.01479 0.00519 0.06040 0.06569 2.12029 A23 1.97176 0.00214 0.00199 0.01081 0.01282 1.98459 A24 2.15152 -0.00558 -0.00111 -0.01727 -0.01843 2.13309 A25 2.15881 0.00360 -0.00094 0.00678 0.00584 2.16465 A26 1.91705 0.01425 -0.00007 0.03613 0.03575 1.95279 A27 2.15900 -0.01085 -0.00082 -0.03031 -0.03098 2.12802 A28 2.20668 -0.00332 0.00087 -0.00572 -0.00471 2.20197 A29 2.11372 0.00187 0.00073 0.00894 0.00966 2.12338 A30 2.12692 0.00292 0.00122 0.01431 0.01553 2.14245 A31 2.04228 -0.00479 -0.00196 -0.02330 -0.02526 2.01702 A32 2.12295 0.00148 0.00108 0.00878 0.00986 2.13281 A33 2.13144 0.00098 0.00140 0.00806 0.00946 2.14090 A34 2.02870 -0.00247 -0.00247 -0.01688 -0.01935 2.00935 D1 -3.12553 -0.00399 0.00057 -0.01898 -0.01853 3.13912 D2 1.01406 -0.00545 -0.00094 -0.01514 -0.01603 0.99804 D3 -1.00926 0.00700 0.00105 0.02532 0.02587 -0.98339 D4 -0.80190 0.01385 0.00853 0.14316 0.15175 -0.65015 D5 -2.94549 0.01240 0.00702 0.14700 0.15426 -2.79123 D6 1.31437 0.02484 0.00901 0.18746 0.19615 1.51052 D7 0.00899 -0.00050 0.00033 -0.00234 -0.00180 0.00719 D8 2.38549 0.00787 0.01040 0.12438 0.13761 2.52310 D9 -2.36457 -0.00884 -0.00966 -0.12728 -0.13994 -2.50452 D10 0.01193 -0.00047 0.00040 -0.00056 -0.00054 0.01139 D11 2.19736 -0.00230 0.00354 0.01406 0.01616 2.21351 D12 -0.97321 -0.00785 0.00251 -0.00880 -0.00590 -0.97912 D13 0.05090 0.00146 0.00192 0.01427 0.01532 0.06621 D14 -3.11967 -0.00409 0.00090 -0.00859 -0.00674 -3.12642 D15 -2.10011 0.00020 0.00013 0.00430 0.00349 -2.09662 D16 1.01251 -0.00535 -0.00089 -0.01856 -0.01857 0.99393 D17 0.96029 0.00626 -0.00288 -0.00119 -0.00385 0.95644 D18 -2.15065 0.00362 -0.00176 -0.00434 -0.00600 -2.15666 D19 3.08455 0.00672 -0.00209 0.02086 0.01907 3.10362 D20 -0.02639 0.00408 -0.00097 0.01771 0.01691 -0.00948 D21 -1.04302 0.00342 -0.00011 0.00718 0.00668 -1.03635 D22 2.12922 0.00077 0.00101 0.00403 0.00452 2.13374 D23 -3.09338 0.00299 0.00190 0.03042 0.03239 -3.06098 D24 0.86973 -0.01408 -0.00595 -0.13198 -0.13822 0.73151 D25 -1.04443 0.00614 -0.00013 0.02719 0.02718 -1.01725 D26 2.91867 -0.01093 -0.00797 -0.13521 -0.14343 2.77524 D27 0.96351 -0.00635 -0.00273 -0.02203 -0.02445 0.93907 D28 -1.35657 -0.02343 -0.01058 -0.18444 -0.19506 -1.55163 D29 0.91271 0.00385 -0.00475 -0.01481 -0.01959 0.89312 D30 3.07379 0.00190 -0.00260 -0.00523 -0.00877 3.06502 D31 -1.07157 0.00387 -0.00128 0.00680 0.00471 -1.06686 D32 -0.92140 -0.00612 0.00437 0.00000 0.00382 -0.91758 D33 2.17149 -0.00244 0.00255 0.00738 0.00948 2.18097 D34 3.13399 -0.00773 -0.00032 -0.03789 -0.03907 3.09492 D35 -0.05631 -0.00405 -0.00214 -0.03051 -0.03341 -0.08972 D36 1.11308 -0.00411 0.00280 -0.01401 -0.01099 1.10208 D37 -2.07722 -0.00043 0.00098 -0.00663 -0.00533 -2.08255 D38 0.04678 0.00178 0.00171 0.01144 0.01345 0.06022 D39 -3.12927 -0.00615 0.00041 -0.02018 -0.02213 3.13179 D40 -0.01945 0.00140 -0.00079 0.00428 0.00325 -0.01620 D41 3.09044 0.00399 -0.00197 0.00704 0.00499 3.09543 D42 -3.11211 -0.00200 0.00104 -0.00236 -0.00175 -3.11386 D43 -0.00221 0.00058 -0.00014 0.00039 -0.00001 -0.00222 D44 2.38651 0.01123 0.00838 0.11371 0.12201 2.50852 D45 -0.78028 0.01115 0.00743 0.11071 0.11806 -0.66222 D46 -0.80898 0.01522 0.00639 0.12188 0.12835 -0.68063 D47 2.30741 0.01514 0.00544 0.11888 0.12440 2.43181 D48 -1.84763 -0.01873 -0.01076 -0.17699 -0.18770 -2.03533 D49 1.30875 -0.01856 -0.01020 -0.17435 -0.18450 1.12426 D50 1.32980 -0.02209 -0.00944 -0.18129 -0.19079 1.13901 D51 -1.79700 -0.02192 -0.00889 -0.17865 -0.18759 -1.98459 Item Value Threshold Converged? Maximum Force 0.130925 0.000450 NO RMS Force 0.016970 0.000300 NO Maximum Displacement 0.319436 0.001800 NO RMS Displacement 0.078109 0.001200 NO Predicted change in Energy=-6.815675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142748 -1.088596 -0.153728 2 6 0 1.358443 -1.217096 -0.098406 3 6 0 0.448669 1.282343 -0.048841 4 6 0 -0.611528 0.213770 -0.122581 5 1 0 -0.701006 -1.779559 -0.778990 6 1 0 -1.500059 0.396930 -0.724265 7 1 0 0.082352 2.316177 0.056015 8 1 0 1.692551 -2.298385 -0.123878 9 16 0 1.937535 -0.360988 1.457140 10 8 0 2.760385 -1.007439 2.405018 11 8 0 1.257645 1.087008 1.121365 12 6 0 1.388436 0.991035 -1.224087 13 6 0 1.884496 -0.403619 -1.258153 14 6 0 1.679755 1.916247 -2.155440 15 6 0 2.690926 -0.949790 -2.217448 16 1 0 2.667325 1.985023 -2.600935 17 1 0 0.947656 2.621188 -2.530333 18 1 0 3.702870 -0.618700 -2.372343 19 1 0 2.358468 -1.726951 -2.880978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 C 2.445839 2.660327 0.000000 4 C 1.384515 2.434902 1.507085 0.000000 5 H 1.086294 2.240735 3.351136 2.100533 0.000000 6 H 2.091553 3.341828 2.244482 1.088604 2.319178 7 H 3.418647 3.759824 1.101815 2.221145 4.252757 8 H 2.198363 1.132017 3.791369 3.408768 2.535245 9 S 2.729815 1.867617 2.680529 3.053455 3.738251 10 O 3.870653 2.876896 4.075360 4.387472 4.766058 11 O 2.884478 2.609002 1.435959 2.409098 3.957886 12 C 2.795543 2.478689 1.532718 2.411910 3.498582 13 C 2.408043 1.511122 2.523193 2.810841 2.967766 14 C 4.044435 3.761977 2.520946 3.504415 4.606693 15 C 3.508264 2.517400 3.835752 4.080262 3.776623 16 H 4.830370 4.269589 3.453893 4.475539 5.370030 17 H 4.538693 4.562394 2.863442 3.744861 5.015164 18 H 4.464509 3.320423 4.427466 4.936443 4.824987 19 H 3.755193 3.000451 4.552382 4.493998 3.712345 6 7 8 9 10 6 H 0.000000 7 H 2.606986 0.000000 8 H 4.221131 4.890735 0.000000 9 S 4.141259 3.545711 2.512597 0.000000 10 O 5.469557 4.871972 3.033501 1.411898 0.000000 11 O 3.389320 2.006774 3.633270 1.634529 2.879705 12 C 2.991018 2.258433 3.481843 3.052615 4.364236 13 C 3.518683 3.517393 2.216656 2.716146 3.814526 14 C 3.803657 2.757204 4.678732 4.278199 5.523901 15 C 4.648399 4.758134 2.683002 3.796957 4.623348 16 H 4.838494 3.721711 5.043172 4.743874 5.832929 17 H 3.768358 2.744263 5.527033 5.076728 6.388319 18 H 5.551409 5.255338 3.452292 4.224662 4.884934 19 H 4.904132 5.491221 2.893369 4.567528 5.349859 11 12 13 14 15 11 O 0.000000 12 C 2.351056 0.000000 13 C 2.876980 1.480640 0.000000 14 C 3.406357 1.344731 2.495760 0.000000 15 C 4.165395 2.539695 1.367070 3.039816 0.000000 16 H 4.080337 2.125860 2.849824 1.085583 2.959857 17 H 3.972996 2.134939 3.412560 1.083261 3.986072 18 H 4.592882 3.044067 2.143400 3.250538 1.075939 19 H 5.014870 3.327716 2.146955 3.776234 1.074606 16 17 18 19 16 H 0.000000 17 H 1.834925 0.000000 18 H 2.811403 4.255942 0.000000 19 H 3.735314 4.584719 1.815033 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 -0.062565 -0.398577 1.862182 2 6 0 -0.389991 0.720707 0.906595 3 6 0 0.618242 -1.461695 -0.232672 4 6 0 0.457098 -1.533939 1.264030 5 1 0 0.343980 -0.147161 2.837653 6 1 0 1.212369 -2.056572 1.848394 7 1 0 0.956310 -2.387737 -0.724764 8 1 0 -0.813369 1.624260 1.441202 9 16 0 -1.593288 0.048197 -0.353483 10 8 0 -2.825841 0.681664 -0.623646 11 8 0 -0.651214 -1.192781 -0.847605 12 6 0 1.446772 -0.196588 -0.482208 13 6 0 0.891846 1.015288 0.162548 14 6 0 2.595734 -0.218245 -1.180577 15 6 0 1.449272 2.263473 0.148777 16 1 0 2.878804 0.598435 -1.837384 17 1 0 3.309811 -1.029688 -1.109100 18 1 0 1.557828 2.832960 -0.757614 19 1 0 1.824868 2.740743 1.035298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5302036 0.9597755 0.8564392 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 348.7405595570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.001322 0.005280 -0.014943 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.966778188342E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0028 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 0.005723197 0.048348014 -0.021234357 2 6 -0.024638860 -0.032330731 -0.020481203 3 6 -0.012782389 -0.007159609 0.001677193 4 6 0.017315474 -0.038481305 -0.029775480 5 1 -0.002144735 -0.014789558 0.019551900 6 1 -0.009256814 0.009427598 0.019354062 7 1 -0.000513674 0.001417006 -0.004367712 8 1 -0.002331729 0.013343657 0.000306807 9 16 0.003691997 0.014781459 0.025465860 10 8 -0.001072031 -0.009549864 -0.013331093 11 8 -0.001614079 0.001008290 -0.002168223 12 6 0.019886938 0.009799488 0.000021278 13 6 0.017020461 -0.001137361 0.010224751 14 6 -0.001753158 -0.003326061 0.003477403 15 6 -0.008477665 0.008467224 0.012809726 16 1 -0.005963854 -0.006755178 -0.009546573 17 1 0.006193677 0.007955656 0.009309606 18 1 -0.006753990 0.014002616 -0.015241855 19 1 0.007471233 -0.015021340 0.013947912 ------------------------------------------------------------------- Cartesian Forces: Max 0.048348014 RMS 0.015001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024205348 RMS 0.007108318 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.03D-02 DEPred=-6.82D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 8.4853D-01 2.1728D+00 Trust test= 8.84D-01 RLast= 7.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00670 0.00961 0.01251 0.01291 Eigenvalues --- 0.01914 0.02245 0.02682 0.02683 0.02686 Eigenvalues --- 0.02765 0.03858 0.04873 0.05419 0.06943 Eigenvalues --- 0.07541 0.09178 0.10390 0.11298 0.11697 Eigenvalues --- 0.12829 0.13769 0.15713 0.16000 0.16000 Eigenvalues --- 0.16000 0.18747 0.19658 0.21046 0.24957 Eigenvalues --- 0.24982 0.26845 0.27298 0.27675 0.28236 Eigenvalues --- 0.29303 0.29825 0.31170 0.31415 0.31504 Eigenvalues --- 0.31582 0.36302 0.37228 0.37230 0.37230 Eigenvalues --- 0.37585 0.53408 0.53684 0.62069 0.74336 Eigenvalues --- 0.86966 RFO step: Lambda=-8.33157019D-02 EMin= 5.43309407D-03 Quartic linear search produced a step of 0.91006. Iteration 1 RMS(Cart)= 0.08622856 RMS(Int)= 0.04348158 Iteration 2 RMS(Cart)= 0.04681660 RMS(Int)= 0.00597641 Iteration 3 RMS(Cart)= 0.00355075 RMS(Int)= 0.00489790 Iteration 4 RMS(Cart)= 0.00001866 RMS(Int)= 0.00489787 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00489787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84913 -0.00797 -0.01264 -0.02744 -0.03788 2.81125 R2 2.61635 -0.02421 0.18500 -0.20352 -0.01501 2.60134 R3 2.05280 -0.00074 0.01574 -0.01554 0.00020 2.05300 R4 2.13920 -0.01344 -0.02827 -0.02719 -0.05546 2.08374 R5 3.52928 0.00522 0.11447 -0.00590 0.10850 3.63778 R6 2.85561 -0.00465 -0.01155 -0.00861 -0.02163 2.83397 R7 2.84798 0.00232 0.02183 -0.01025 0.01244 2.86041 R8 2.08213 0.00108 -0.00124 0.00205 0.00081 2.08294 R9 2.71357 0.00286 -0.03430 0.02366 -0.01148 2.70208 R10 2.89642 0.00140 0.02557 -0.00950 0.01578 2.91220 R11 2.05716 -0.00156 0.02012 -0.02058 -0.00046 2.05671 R12 2.66810 -0.00520 -0.02955 0.00369 -0.02586 2.64224 R13 3.08881 -0.00197 0.05225 -0.01661 0.03439 3.12320 R14 2.79800 -0.00063 0.02246 -0.01791 0.00231 2.80032 R15 2.54117 -0.00404 0.00508 -0.01385 -0.00876 2.53241 R16 2.58339 -0.01563 -0.01768 -0.02045 -0.03814 2.54525 R17 2.05145 -0.00194 0.00322 -0.00556 -0.00234 2.04912 R18 2.04707 -0.00223 0.00205 -0.00605 -0.00400 2.04307 R19 2.03323 0.00015 0.00085 0.00067 0.00152 2.03475 R20 2.03071 -0.00006 -0.00018 0.00052 0.00033 2.03105 A1 2.00036 0.00534 -0.00079 0.02801 0.02531 2.02567 A2 2.06986 -0.00241 0.01960 0.01662 0.01148 2.08134 A3 2.02337 0.00353 0.07665 0.03682 0.09314 2.11650 A4 1.95460 0.00218 0.00032 0.02325 0.02014 1.97475 A5 1.87573 -0.00008 0.00487 -0.01405 -0.00792 1.86780 A6 1.84687 0.00202 0.00315 0.02008 0.02391 1.87077 A7 1.94452 -0.00365 -0.00464 -0.02723 -0.03147 1.91304 A8 1.97598 0.00175 0.03101 0.00650 0.03548 2.01146 A9 1.85931 -0.00222 -0.03664 -0.00879 -0.04500 1.81430 A10 2.02201 0.00093 0.01228 0.00311 0.01280 2.03482 A11 1.91744 -0.00060 0.00549 -0.00748 -0.00076 1.91667 A12 1.83284 0.00210 -0.00297 0.01468 0.01362 1.84646 A13 1.81047 -0.00138 -0.01298 -0.00427 -0.01665 1.79382 A14 2.04334 -0.00145 0.03394 -0.01497 0.01675 2.06009 A15 1.82719 0.00020 -0.04156 0.00864 -0.03372 1.79346 A16 2.01515 0.00046 -0.01599 0.01800 -0.00056 2.01460 A17 2.00666 0.00632 0.08169 0.04548 0.10768 2.11434 A18 2.07366 -0.00080 0.02647 0.01893 0.02241 2.09607 A19 2.12939 -0.01896 -0.05434 -0.05320 -0.10672 2.02268 A20 1.67700 -0.00294 -0.02752 -0.00778 -0.03555 1.64145 A21 2.47501 0.02189 0.08069 0.06045 0.13965 2.61466 A22 2.12029 -0.00097 0.05978 -0.02476 0.03477 2.15505 A23 1.98459 -0.00653 0.01167 -0.02831 -0.01675 1.96784 A24 2.13309 0.00109 -0.01677 0.01043 -0.00632 2.12676 A25 2.16465 0.00541 0.00531 0.01771 0.02310 2.18774 A26 1.95279 0.00286 0.03253 -0.00008 0.03110 1.98390 A27 2.12802 -0.00122 -0.02819 0.00514 -0.02245 2.10557 A28 2.20197 -0.00171 -0.00428 -0.00564 -0.00938 2.19260 A29 2.12338 0.00144 0.00879 0.00530 0.01409 2.13747 A30 2.14245 0.00120 0.01413 0.00227 0.01640 2.15885 A31 2.01702 -0.00263 -0.02299 -0.00742 -0.03042 1.98660 A32 2.13281 0.00113 0.00897 0.00383 0.01280 2.14561 A33 2.14090 0.00022 0.00861 -0.00076 0.00784 2.14874 A34 2.00935 -0.00136 -0.01761 -0.00307 -0.02068 1.98867 D1 3.13912 -0.00208 -0.01687 -0.00836 -0.02533 3.11379 D2 0.99804 0.00116 -0.01459 0.02056 0.00684 1.00488 D3 -0.98339 0.00278 0.02354 0.02747 0.05071 -0.93269 D4 -0.65015 0.00901 0.13810 0.12726 0.26302 -0.38713 D5 -2.79123 0.01225 0.14039 0.15618 0.29519 -2.49604 D6 1.51052 0.01387 0.17851 0.16309 0.33906 1.84958 D7 0.00719 -0.00045 -0.00164 -0.01105 -0.01266 -0.00547 D8 2.52310 0.00797 0.12523 0.11603 0.25334 2.77644 D9 -2.50452 -0.00893 -0.12736 -0.13528 -0.27542 -2.77994 D10 0.01139 -0.00051 -0.00049 -0.00820 -0.00942 0.00197 D11 2.21351 0.00102 0.01470 0.01325 0.02130 2.23482 D12 -0.97912 0.00189 -0.00537 0.00850 0.00226 -0.97686 D13 0.06621 0.00066 0.01394 0.01091 0.02095 0.08716 D14 -3.12642 0.00154 -0.00614 0.00616 0.00190 -3.12452 D15 -2.09662 0.00225 0.00317 0.02568 0.02453 -2.07209 D16 0.99393 0.00312 -0.01690 0.02093 0.00548 0.99942 D17 0.95644 -0.00500 -0.00350 -0.05007 -0.05344 0.90300 D18 -2.15666 -0.00274 -0.00546 -0.02876 -0.03397 -2.19063 D19 3.10362 0.00020 0.01736 -0.00301 0.01462 3.11824 D20 -0.00948 0.00247 0.01539 0.01830 0.03409 0.02461 D21 -1.03635 -0.00484 0.00608 -0.03932 -0.03479 -1.07114 D22 2.13374 -0.00257 0.00411 -0.01801 -0.01532 2.11842 D23 -3.06098 0.00118 0.02948 0.00268 0.03128 -3.02970 D24 0.73151 -0.01028 -0.12579 -0.13948 -0.26398 0.46753 D25 -1.01725 -0.00043 0.02474 -0.00625 0.01757 -0.99968 D26 2.77524 -0.01189 -0.13053 -0.14841 -0.27769 2.49756 D27 0.93907 0.00059 -0.02225 0.00773 -0.01478 0.92429 D28 -1.55163 -0.01087 -0.17752 -0.13442 -0.31003 -1.86166 D29 0.89312 -0.00216 -0.01783 -0.01211 -0.02839 0.86474 D30 3.06502 -0.00222 -0.00798 -0.01505 -0.02356 3.04147 D31 -1.06686 -0.00442 0.00428 -0.03002 -0.02708 -1.09395 D32 -0.91758 0.00281 0.00347 0.01390 0.01605 -0.90153 D33 2.18097 0.00188 0.00863 0.00994 0.01732 2.19829 D34 3.09492 0.00078 -0.03556 0.00822 -0.02849 3.06643 D35 -0.08972 -0.00014 -0.03040 0.00425 -0.02721 -0.11693 D36 1.10208 0.00310 -0.01001 0.01537 0.00646 1.10855 D37 -2.08255 0.00218 -0.00485 0.01141 0.00773 -2.07482 D38 0.06022 -0.00070 0.01224 -0.00072 0.01218 0.07240 D39 3.13179 -0.00228 -0.02014 -0.01497 -0.04340 3.08839 D40 -0.01620 0.00169 0.00296 0.02129 0.02404 0.00784 D41 3.09543 -0.00068 0.00454 -0.00090 0.00322 3.09866 D42 -3.11386 0.00276 -0.00159 0.02557 0.02360 -3.09025 D43 -0.00222 0.00039 -0.00001 0.00339 0.00279 0.00056 D44 2.50852 0.01184 0.11103 0.12405 0.23504 2.74355 D45 -0.66222 0.01224 0.10744 0.13054 0.23793 -0.42430 D46 -0.68063 0.01051 0.11681 0.11851 0.23536 -0.44527 D47 2.43181 0.01091 0.11321 0.12499 0.23825 2.67007 D48 -2.03533 -0.01995 -0.17082 -0.21865 -0.38935 -2.42468 D49 1.12426 -0.01991 -0.16791 -0.21902 -0.38680 0.73745 D50 1.13901 -0.01743 -0.17363 -0.19429 -0.36805 0.77097 D51 -1.98459 -0.01738 -0.17072 -0.19466 -0.36550 -2.35009 Item Value Threshold Converged? Maximum Force 0.024205 0.000450 NO RMS Force 0.007108 0.000300 NO Maximum Displacement 0.497793 0.001800 NO RMS Displacement 0.124032 0.001200 NO Predicted change in Energy=-5.777119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150194 -1.085249 -0.214608 2 6 0 1.328840 -1.234137 -0.156295 3 6 0 0.423987 1.288224 -0.103137 4 6 0 -0.629519 0.204977 -0.191951 5 1 0 -0.751259 -1.903353 -0.601504 6 1 0 -1.626092 0.441743 -0.559803 7 1 0 0.060276 2.320660 0.026199 8 1 0 1.658572 -2.286328 -0.149162 9 16 0 1.919902 -0.360948 1.454273 10 8 0 2.735363 -1.122006 2.297372 11 8 0 1.228211 1.087923 1.062052 12 6 0 1.412565 1.007053 -1.251420 13 6 0 1.902766 -0.391375 -1.256015 14 6 0 1.728013 1.942173 -2.158004 15 6 0 2.735619 -0.927805 -2.168544 16 1 0 2.647203 1.909523 -2.732313 17 1 0 1.089466 2.779473 -2.403076 18 1 0 3.615420 -0.421280 -2.527374 19 1 0 2.573034 -1.890672 -2.617557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.444480 2.680278 0.000000 4 C 1.376572 2.430533 1.513666 0.000000 5 H 1.086398 2.229993 3.437402 2.151188 0.000000 6 H 2.151544 3.420967 2.264486 1.088362 2.503307 7 H 3.420892 3.778775 1.102242 2.235960 4.346824 8 H 2.172213 1.102669 3.782029 3.382867 2.481646 9 S 2.755915 1.925031 2.717177 3.087048 3.706795 10 O 3.825942 2.830435 4.112677 4.390904 4.601143 11 O 2.872723 2.624207 1.429882 2.408999 3.953916 12 C 2.809790 2.495845 1.541070 2.436371 3.684424 13 C 2.404296 1.499675 2.517333 2.810753 3.123830 14 C 4.058293 3.775596 2.520043 3.527204 4.832965 15 C 3.488635 2.474270 3.810556 4.063775 3.945330 16 H 4.809670 4.272768 3.498752 4.482835 5.534249 17 H 4.611099 4.605909 2.820711 3.804209 5.344416 18 H 4.468735 3.392817 4.357129 4.885274 4.997339 19 H 3.720060 2.834937 4.587602 4.531187 3.887873 6 7 8 9 10 6 H 0.000000 7 H 2.591826 0.000000 8 H 4.289524 4.879512 0.000000 9 S 4.156306 3.562109 2.519203 0.000000 10 O 5.443441 4.915920 2.915588 1.398214 0.000000 11 O 3.345894 1.989146 3.610792 1.652725 2.946406 12 C 3.167230 2.277402 3.481645 3.074018 4.344722 13 C 3.692105 3.520508 2.208077 2.710512 3.722042 14 C 4.006939 2.774048 4.681932 4.288325 5.500393 15 C 4.846466 4.746250 2.661488 3.756531 4.470137 16 H 5.013504 3.804025 5.025458 4.817832 5.873302 17 H 4.029503 2.677895 5.573720 5.042917 6.326510 18 H 5.664768 5.165077 3.600493 4.328041 4.954159 19 H 5.225627 5.571240 2.661909 4.398459 4.977322 11 12 13 14 15 11 O 0.000000 12 C 2.322214 0.000000 13 C 2.831392 1.481863 0.000000 14 C 3.368725 1.340095 2.507901 0.000000 15 C 4.095387 2.516995 1.346889 3.041736 0.000000 16 H 4.133493 2.128809 2.833332 1.084345 2.894147 17 H 3.858459 2.138266 3.468643 1.081145 4.063095 18 H 4.567323 2.919035 2.133174 3.047072 1.076744 19 H 4.921392 3.407320 2.133295 3.951702 1.074783 16 17 18 19 16 H 0.000000 17 H 1.814319 0.000000 18 H 2.532210 4.079303 0.000000 19 H 3.802651 4.904817 1.803833 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 -0.101265 -0.468575 1.843887 2 6 0 -0.427719 0.671763 0.946019 3 6 0 0.708089 -1.442622 -0.246964 4 6 0 0.486148 -1.560395 1.245703 5 1 0 -0.009831 -0.293779 2.912226 6 1 0 1.057893 -2.281091 1.827283 7 1 0 1.075521 -2.344232 -0.763714 8 1 0 -0.920972 1.507814 1.469086 9 16 0 -1.592544 -0.008208 -0.427504 10 8 0 -2.783765 0.697509 -0.622340 11 8 0 -0.536205 -1.186849 -0.903374 12 6 0 1.479164 -0.124435 -0.453662 13 6 0 0.828782 1.029969 0.209869 14 6 0 2.638016 -0.080770 -1.125235 15 6 0 1.304013 2.289968 0.235718 16 1 0 3.007914 0.826652 -1.589525 17 1 0 3.299209 -0.928933 -1.236223 18 1 0 1.711503 2.779854 -0.632233 19 1 0 1.327865 2.890340 1.126865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5117172 0.9685511 0.8621230 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 348.9015844996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.018302 0.016049 -0.016469 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.367685841828E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0011 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 -0.009492155 0.036986813 -0.012264487 2 6 -0.014287367 -0.009771379 -0.000501835 3 6 -0.005561761 -0.013323859 -0.006660195 4 6 0.011939466 -0.028351969 -0.017634453 5 1 0.000107117 -0.003495788 0.013398234 6 1 0.001342906 0.002935239 0.013195978 7 1 -0.001648206 0.000478553 -0.006605235 8 1 0.001761339 0.001204723 -0.001258657 9 16 -0.015622468 0.026005695 -0.002659050 10 8 0.007306309 -0.015235766 -0.002412057 11 8 0.005329115 -0.009463190 0.012505264 12 6 0.006694911 0.012578113 0.000642291 13 6 0.011628681 0.000141051 0.005920608 14 6 0.000015917 -0.005111905 0.002313885 15 6 -0.000557136 0.005789524 0.001697572 16 1 -0.005105174 -0.003604382 -0.005377803 17 1 0.004765780 0.004059138 0.006872984 18 1 -0.007168619 0.006403983 -0.012060913 19 1 0.008551345 -0.008224592 0.010887869 ------------------------------------------------------------------- Cartesian Forces: Max 0.036986813 RMS 0.010624535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028973656 RMS 0.005747373 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.99D-02 DEPred=-5.78D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 1.4270D+00 3.7434D+00 Trust test= 1.04D+00 RLast= 1.25D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00515 0.00596 0.00950 0.01020 0.01041 Eigenvalues --- 0.01640 0.01701 0.02682 0.02683 0.02683 Eigenvalues --- 0.02738 0.03822 0.04650 0.05061 0.07247 Eigenvalues --- 0.07861 0.08564 0.10486 0.12040 0.13066 Eigenvalues --- 0.13954 0.14475 0.15725 0.15999 0.16000 Eigenvalues --- 0.16006 0.18270 0.19084 0.20581 0.24930 Eigenvalues --- 0.25007 0.26654 0.27086 0.28121 0.28544 Eigenvalues --- 0.29295 0.29864 0.31412 0.31421 0.31511 Eigenvalues --- 0.31625 0.36384 0.37228 0.37230 0.37237 Eigenvalues --- 0.37682 0.53353 0.53858 0.61976 0.74496 Eigenvalues --- 0.87606 RFO step: Lambda=-1.92687953D-02 EMin= 5.15157371D-03 Quartic linear search produced a step of 1.30951. Iteration 1 RMS(Cart)= 0.10379895 RMS(Int)= 0.10107923 Iteration 2 RMS(Cart)= 0.06984176 RMS(Int)= 0.04510095 Iteration 3 RMS(Cart)= 0.04721753 RMS(Int)= 0.01340038 Iteration 4 RMS(Cart)= 0.00705440 RMS(Int)= 0.01176009 Iteration 5 RMS(Cart)= 0.00012274 RMS(Int)= 0.01175950 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01175950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81125 0.00044 -0.04960 0.04185 -0.00278 2.80848 R2 2.60134 -0.02897 -0.01966 -0.03427 -0.04658 2.55476 R3 2.05300 -0.00220 0.00026 -0.00306 -0.00280 2.05019 R4 2.08374 -0.00063 -0.07262 0.04472 -0.02790 2.05584 R5 3.63778 -0.00585 0.14208 -0.05912 0.08207 3.71985 R6 2.83397 0.00368 -0.02833 0.04784 0.01481 2.84879 R7 2.86041 -0.00378 0.01629 -0.03333 -0.01554 2.84487 R8 2.08294 0.00022 0.00106 -0.00061 0.00045 2.08338 R9 2.70208 0.00973 -0.01504 0.06092 0.04505 2.74714 R10 2.91220 -0.00274 0.02067 -0.02339 -0.00187 2.91033 R11 2.05671 -0.00505 -0.00060 -0.01772 -0.01832 2.03839 R12 2.64224 0.01110 -0.03386 0.03878 0.00492 2.64716 R13 3.12320 -0.01322 0.04503 -0.04330 -0.00046 3.12274 R14 2.80032 -0.00094 0.00303 0.00665 0.00479 2.80510 R15 2.53241 -0.00590 -0.01147 -0.01056 -0.02203 2.51038 R16 2.54525 -0.00143 -0.04994 0.02846 -0.02148 2.52377 R17 2.04912 -0.00137 -0.00306 -0.00237 -0.00544 2.04368 R18 2.04307 -0.00123 -0.00524 -0.00042 -0.00566 2.03741 R19 2.03475 0.00117 0.00199 0.00534 0.00733 2.04208 R20 2.03105 0.00153 0.00044 0.00804 0.00848 2.03953 A1 2.02567 0.00233 0.03314 -0.01294 0.01718 2.04285 A2 2.08134 -0.00147 0.01504 0.00499 -0.03062 2.05072 A3 2.11650 0.00084 0.12196 0.00126 0.07304 2.18954 A4 1.97475 0.00254 0.02638 0.01267 0.02918 2.00393 A5 1.86780 -0.00268 -0.01037 -0.02900 -0.03735 1.83046 A6 1.87077 0.00221 0.03130 0.02644 0.06107 1.93184 A7 1.91304 -0.00213 -0.04121 0.00475 -0.03457 1.87847 A8 2.01146 -0.00109 0.04646 -0.02842 0.01233 2.02380 A9 1.81430 0.00086 -0.05893 0.01269 -0.04666 1.76764 A10 2.03482 -0.00097 0.01677 -0.03795 -0.02595 2.00887 A11 1.91667 -0.00216 -0.00100 -0.01776 -0.01513 1.90154 A12 1.84646 0.00397 0.01784 0.02654 0.05036 1.89682 A13 1.79382 0.00045 -0.02180 0.04162 0.02049 1.81432 A14 2.06009 -0.00404 0.02194 -0.05072 -0.03259 2.02750 A15 1.79346 0.00296 -0.04416 0.05026 0.00349 1.79696 A16 2.01460 0.00238 -0.00073 0.00058 -0.00780 2.00680 A17 2.11434 0.00208 0.14100 0.00654 0.09800 2.21234 A18 2.09607 -0.00269 0.02935 -0.01193 -0.03202 2.06405 A19 2.02268 -0.01750 -0.13975 -0.04834 -0.18149 1.84118 A20 1.64145 0.00187 -0.04655 0.03431 -0.01329 1.62817 A21 2.61466 0.01565 0.18287 0.01384 0.19083 2.80549 A22 2.15505 -0.00504 0.04553 -0.05163 -0.00886 2.14619 A23 1.96784 -0.00377 -0.02193 -0.00031 -0.02176 1.94608 A24 2.12676 0.00189 -0.00828 0.01061 0.00196 2.12872 A25 2.18774 0.00186 0.03024 -0.00944 0.02044 2.20818 A26 1.98390 -0.00296 0.04073 -0.02958 0.00578 1.98968 A27 2.10557 0.00466 -0.02939 0.03965 0.01285 2.11842 A28 2.19260 -0.00178 -0.01228 -0.00985 -0.01987 2.17273 A29 2.13747 0.00108 0.01845 0.00217 0.02049 2.15797 A30 2.15885 -0.00055 0.02147 -0.01585 0.00550 2.16435 A31 1.98660 -0.00052 -0.03983 0.01422 -0.02574 1.96086 A32 2.14561 0.00061 0.01676 -0.00192 0.01478 2.16039 A33 2.14874 0.00013 0.01027 -0.00121 0.00900 2.15775 A34 1.98867 -0.00073 -0.02708 0.00352 -0.02362 1.96505 D1 3.11379 -0.00055 -0.03317 0.02680 -0.00639 3.10740 D2 1.00488 0.00238 0.00896 0.03286 0.04462 1.04949 D3 -0.93269 0.00162 0.06640 0.01963 0.08923 -0.84346 D4 -0.38713 0.00457 0.34443 0.00761 0.34038 -0.04675 D5 -2.49604 0.00750 0.38655 0.01367 0.39139 -2.10465 D6 1.84958 0.00674 0.44400 0.00043 0.43600 2.28558 D7 -0.00547 -0.00046 -0.01658 -0.01579 -0.03311 -0.03858 D8 2.77644 0.00422 0.33175 -0.03264 0.32921 3.10565 D9 -2.77994 -0.00519 -0.36066 0.00308 -0.38657 3.11668 D10 0.00197 -0.00051 -0.01234 -0.01377 -0.02424 -0.02227 D11 2.23482 -0.00021 0.02790 -0.00416 0.00189 2.23671 D12 -0.97686 0.00110 0.00296 -0.00410 -0.00325 -0.98011 D13 0.08716 -0.00036 0.02743 -0.00433 0.00821 0.09537 D14 -3.12452 0.00095 0.00249 -0.00426 0.00307 -3.12145 D15 -2.07209 0.00156 0.03212 0.01939 0.03612 -2.03597 D16 0.99942 0.00288 0.00718 0.01945 0.03098 1.03040 D17 0.90300 -0.00498 -0.06998 -0.03419 -0.10675 0.79625 D18 -2.19063 -0.00325 -0.04448 -0.03846 -0.08422 -2.27485 D19 3.11824 -0.00059 0.01914 -0.01665 0.00035 3.11859 D20 0.02461 0.00114 0.04464 -0.02091 0.02288 0.04749 D21 -1.07114 -0.00324 -0.04556 -0.01792 -0.06648 -1.13762 D22 2.11842 -0.00151 -0.02006 -0.02219 -0.04396 2.07446 D23 -3.02970 -0.00074 0.04096 -0.05474 -0.01903 -3.04873 D24 0.46753 -0.00641 -0.34568 -0.04213 -0.37707 0.09046 D25 -0.99968 -0.00238 0.02301 -0.03865 -0.02003 -1.01970 D26 2.49756 -0.00806 -0.36363 -0.02604 -0.37807 2.11949 D27 0.92429 0.00201 -0.01935 0.02431 0.00189 0.92618 D28 -1.86166 -0.00366 -0.40599 0.03692 -0.35615 -2.21781 D29 0.86474 0.00119 -0.03717 0.06819 0.03823 0.90296 D30 3.04147 -0.00083 -0.03085 0.03864 0.01160 3.05307 D31 -1.09395 -0.00388 -0.03547 0.02087 -0.01449 -1.10844 D32 -0.90153 0.00120 0.02102 -0.02989 -0.01044 -0.91197 D33 2.19829 0.00070 0.02269 -0.00852 0.01133 2.20962 D34 3.06643 0.00222 -0.03730 0.04270 0.00645 3.07288 D35 -0.11693 0.00172 -0.03564 0.06407 0.02822 -0.08871 D36 1.10855 0.00157 0.00846 -0.01834 -0.00572 1.10283 D37 -2.07482 0.00106 0.01013 0.00303 0.01605 -2.05876 D38 0.07240 -0.00105 0.01595 -0.03236 -0.01712 0.05528 D39 3.08839 -0.00316 -0.05683 -0.03821 -0.11291 2.97548 D40 0.00784 0.00130 0.03149 0.02862 0.05909 0.06693 D41 3.09866 -0.00032 0.00422 0.03469 0.03684 3.13550 D42 -3.09025 0.00183 0.03091 0.00579 0.03670 -3.05355 D43 0.00056 0.00021 0.00365 0.01186 0.01445 0.01502 D44 2.74355 0.00734 0.30778 0.01631 0.32451 3.06806 D45 -0.42430 0.00819 0.31157 0.04314 0.35512 -0.06918 D46 -0.44527 0.00664 0.30821 0.04079 0.34858 -0.09669 D47 2.67007 0.00748 0.31199 0.06761 0.37920 3.04926 D48 -2.42468 -0.01409 -0.50986 -0.10640 -0.61660 -3.04128 D49 0.73745 -0.01461 -0.50652 -0.13177 -0.63864 0.09882 D50 0.77097 -0.01214 -0.48196 -0.11088 -0.59250 0.17846 D51 -2.35009 -0.01266 -0.47863 -0.13626 -0.61454 -2.96463 Item Value Threshold Converged? Maximum Force 0.028974 0.000450 NO RMS Force 0.005747 0.000300 NO Maximum Displacement 0.950987 0.001800 NO RMS Displacement 0.194273 0.001200 NO Predicted change in Energy=-4.321260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201955 -1.066574 -0.258325 2 6 0 1.272617 -1.249885 -0.230477 3 6 0 0.399822 1.266981 -0.184407 4 6 0 -0.663496 0.204118 -0.262047 5 1 0 -0.817321 -1.959657 -0.286021 6 1 0 -1.694850 0.516137 -0.311825 7 1 0 0.023472 2.299351 -0.094773 8 1 0 1.603384 -2.285666 -0.194560 9 16 0 1.858847 -0.378807 1.434573 10 8 0 2.636732 -1.333355 2.102418 11 8 0 1.176184 1.070342 1.028813 12 6 0 1.431752 1.014704 -1.299448 13 6 0 1.936981 -0.380705 -1.267657 14 6 0 1.771676 1.958912 -2.169888 15 6 0 2.834583 -0.879620 -2.121482 16 1 0 2.539276 1.832900 -2.921210 17 1 0 1.318856 2.936679 -2.206401 18 1 0 3.399338 -0.277945 -2.819178 19 1 0 3.076275 -1.929312 -2.188973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486183 0.000000 3 C 2.411033 2.664303 0.000000 4 C 1.351922 2.421499 1.505440 0.000000 5 H 1.084915 2.207873 3.450067 2.169369 0.000000 6 H 2.176367 3.454173 2.228824 1.078668 2.626838 7 H 3.377428 3.765084 1.102479 2.211313 4.345418 8 H 2.179334 1.087905 3.750995 3.367837 2.444271 9 S 2.754239 1.968461 2.731019 3.095244 3.552662 10 O 3.701678 2.703734 4.122509 4.341200 4.245866 11 O 2.849983 2.641698 1.453722 2.408544 3.857945 12 C 2.843353 2.509261 1.540078 2.474534 3.864220 13 C 2.462563 1.507513 2.500232 2.848816 3.323084 14 C 4.086913 3.782427 2.510555 3.556575 5.060341 15 C 3.567473 2.480470 3.779976 4.107133 4.227505 16 H 4.797109 4.283461 3.519606 4.470104 5.709156 17 H 4.704668 4.629658 2.778664 3.895782 5.676726 18 H 4.488787 3.488407 4.280878 4.824720 5.198582 19 H 3.901090 2.747819 4.625795 4.717039 4.333848 6 7 8 9 10 6 H 0.000000 7 H 2.485879 0.000000 8 H 4.329226 4.850614 0.000000 9 S 4.059507 3.588876 2.521001 0.000000 10 O 5.292617 4.985311 2.692732 1.400815 0.000000 11 O 3.216720 2.025254 3.597489 1.652483 3.010579 12 C 3.316566 2.254953 3.484634 3.098250 4.305583 13 C 3.861106 3.495694 2.211719 2.703360 3.571357 14 C 4.189368 2.734633 4.684729 4.297054 5.462595 15 C 5.073338 4.702738 2.684370 3.721344 4.252804 16 H 5.144957 3.812558 5.027236 4.932289 5.938982 17 H 4.304749 2.557964 5.603690 4.953860 6.207730 18 H 5.733074 5.045920 3.760986 4.525228 5.090929 19 H 5.680452 5.620220 2.504811 4.125080 4.354813 11 12 13 14 15 11 O 0.000000 12 C 2.342906 0.000000 13 C 2.821015 1.484397 0.000000 14 C 3.372812 1.328436 2.512997 0.000000 15 C 4.059186 2.496425 1.335523 3.031399 0.000000 16 H 4.247611 2.127479 2.827905 1.081469 2.843332 17 H 3.737670 2.128215 3.502622 1.078150 4.107162 18 H 4.644064 2.802127 2.134541 2.841547 1.080621 19 H 4.791912 3.487541 2.131900 4.101297 1.079270 16 17 18 19 16 H 0.000000 17 H 1.794076 0.000000 18 H 2.281618 3.877849 0.000000 19 H 3.870243 5.173655 1.796815 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 -0.224080 -0.646338 1.784417 2 6 0 -0.483864 0.579073 0.984654 3 6 0 0.789479 -1.396037 -0.270754 4 6 0 0.444273 -1.649591 1.172470 5 1 0 -0.574301 -0.657985 2.811184 6 1 0 0.741847 -2.588917 1.611379 7 1 0 1.252234 -2.246908 -0.797382 8 1 0 -1.052678 1.349320 1.501091 9 16 0 -1.561923 -0.034146 -0.543937 10 8 0 -2.683710 0.804390 -0.571008 11 8 0 -0.435876 -1.148958 -1.012888 12 6 0 1.531475 -0.050243 -0.371355 13 6 0 0.773650 1.039849 0.292598 14 6 0 2.713092 0.058476 -0.968602 15 6 0 1.182147 2.309280 0.365366 16 1 0 3.227316 0.998892 -1.112708 17 1 0 3.266254 -0.776574 -1.367488 18 1 0 2.024650 2.701895 -0.185801 19 1 0 0.705098 3.056342 0.981115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4995087 0.9903424 0.8633092 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 349.3017665660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 -0.035877 0.028521 -0.008723 Ang= -5.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565359833286E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624459 0.005600133 0.000356587 2 6 -0.002976194 0.012669785 0.006200816 3 6 0.008515330 -0.003763362 -0.004559486 4 6 0.005668559 -0.006138935 0.001345149 5 1 -0.001056047 0.001701027 0.000744260 6 1 -0.000230160 -0.001969923 0.001078770 7 1 0.000218764 0.000694718 -0.002652013 8 1 0.002184679 -0.004764508 -0.002682814 9 16 -0.020466340 0.026261693 -0.015681308 10 8 0.009707725 -0.014241887 0.003825680 11 8 0.001409201 -0.013472814 0.007159683 12 6 -0.007183775 -0.001194300 0.008300335 13 6 -0.002732703 -0.005008028 0.000914053 14 6 0.003421617 0.002552247 -0.004175463 15 6 0.003725470 0.000698720 -0.001340409 16 1 -0.000718668 -0.000950338 -0.001139207 17 1 0.000011919 0.001551370 0.001556961 18 1 -0.002183138 -0.000093157 -0.001535124 19 1 0.002059302 -0.000132441 0.002283530 ------------------------------------------------------------------- Cartesian Forces: Max 0.026261693 RMS 0.006757584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016919447 RMS 0.003176893 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.24D-02 DEPred=-4.32D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.82D+00 DXNew= 2.4000D+00 5.4693D+00 Trust test= 9.82D-01 RLast= 1.82D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00577 0.00708 0.00908 0.00965 Eigenvalues --- 0.01540 0.01825 0.02681 0.02682 0.02690 Eigenvalues --- 0.02814 0.03760 0.04576 0.04708 0.07626 Eigenvalues --- 0.07773 0.08073 0.10801 0.12376 0.13294 Eigenvalues --- 0.14844 0.15943 0.16000 0.16001 0.16005 Eigenvalues --- 0.16028 0.17911 0.19005 0.20373 0.24888 Eigenvalues --- 0.25002 0.26568 0.27063 0.28170 0.28465 Eigenvalues --- 0.29292 0.29968 0.31412 0.31437 0.31514 Eigenvalues --- 0.31621 0.36339 0.37230 0.37231 0.37239 Eigenvalues --- 0.37687 0.53404 0.53893 0.62004 0.73090 Eigenvalues --- 0.87487 RFO step: Lambda=-3.60683360D-03 EMin= 4.42830022D-03 Quartic linear search produced a step of 0.16564. Iteration 1 RMS(Cart)= 0.05402631 RMS(Int)= 0.00256502 Iteration 2 RMS(Cart)= 0.00269292 RMS(Int)= 0.00124613 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00124612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80848 -0.00417 -0.00046 -0.01407 -0.01390 2.79457 R2 2.55476 -0.01037 -0.00772 -0.00619 -0.01305 2.54171 R3 2.05019 -0.00082 -0.00046 0.00060 0.00013 2.05032 R4 2.05584 0.00511 -0.00462 0.01920 0.01458 2.07042 R5 3.71985 -0.00854 0.01359 -0.03484 -0.02122 3.69863 R6 2.84879 -0.00351 0.00245 -0.01830 -0.01630 2.83248 R7 2.84487 -0.00182 -0.00257 -0.00030 -0.00276 2.84211 R8 2.08338 0.00036 0.00007 0.00224 0.00231 2.08570 R9 2.74714 0.00020 0.00746 -0.00246 0.00486 2.75199 R10 2.91033 -0.00570 -0.00031 -0.01904 -0.01941 2.89092 R11 2.03839 -0.00040 -0.00303 0.00378 0.00074 2.03913 R12 2.64716 0.01692 0.00081 0.02381 0.02463 2.67179 R13 3.12274 -0.01502 -0.00008 -0.02915 -0.02942 3.09332 R14 2.80510 -0.00037 0.00079 -0.00057 -0.00043 2.80467 R15 2.51038 0.00540 -0.00365 0.01454 0.01089 2.52127 R16 2.52377 0.00262 -0.00356 0.00616 0.00260 2.52637 R17 2.04368 0.00039 -0.00090 0.00111 0.00021 2.04389 R18 2.03741 0.00135 -0.00094 0.00416 0.00323 2.04063 R19 2.04208 -0.00020 0.00121 -0.00156 -0.00035 2.04173 R20 2.03953 0.00045 0.00140 0.00036 0.00177 2.04129 A1 2.04285 -0.00047 0.00285 -0.00774 -0.00545 2.03739 A2 2.05072 0.00210 -0.00507 0.01818 0.00775 2.05847 A3 2.18954 -0.00164 0.01210 -0.01029 -0.00373 2.18581 A4 2.00393 0.00004 0.00483 -0.00096 0.00293 2.00686 A5 1.83046 -0.00254 -0.00619 -0.00807 -0.01414 1.81631 A6 1.93184 0.00222 0.01012 0.00735 0.01814 1.94999 A7 1.87847 0.00139 -0.00573 0.02063 0.01513 1.89360 A8 2.02380 -0.00233 0.00204 -0.02544 -0.02419 1.99960 A9 1.76764 0.00126 -0.00773 0.01073 0.00300 1.77064 A10 2.00887 0.00055 -0.00430 0.00320 -0.00139 2.00748 A11 1.90154 -0.00296 -0.00251 -0.02793 -0.03055 1.87099 A12 1.89682 0.00063 0.00834 0.00341 0.01250 1.90932 A13 1.81432 0.00056 0.00339 0.01023 0.01385 1.82817 A14 2.02750 -0.00171 -0.00540 -0.01712 -0.02303 2.00446 A15 1.79696 0.00300 0.00058 0.02979 0.03050 1.82746 A16 2.00680 0.00101 -0.00129 0.00281 0.00044 2.00724 A17 2.21234 -0.00246 0.01623 -0.01786 -0.00701 2.20533 A18 2.06405 0.00145 -0.00530 0.01505 0.00465 2.06870 A19 1.84118 -0.00739 -0.03006 -0.01783 -0.04708 1.79410 A20 1.62817 0.00340 -0.00220 0.01922 0.01693 1.64509 A21 2.80549 0.00403 0.03161 -0.00074 0.03035 2.83583 A22 2.14619 -0.00234 -0.00147 -0.01900 -0.02138 2.12481 A23 1.94608 -0.00050 -0.00360 0.00492 0.00143 1.94751 A24 2.12872 0.00156 0.00032 0.00417 0.00429 2.13301 A25 2.20818 -0.00104 0.00339 -0.00871 -0.00553 2.20266 A26 1.98968 -0.00243 0.00096 -0.00919 -0.00924 1.98044 A27 2.11842 0.00236 0.00213 0.01101 0.01242 2.13085 A28 2.17273 0.00012 -0.00329 0.00317 -0.00084 2.17190 A29 2.15797 0.00001 0.00339 -0.00206 0.00132 2.15929 A30 2.16435 -0.00083 0.00091 -0.00648 -0.00559 2.15876 A31 1.96086 0.00082 -0.00426 0.00856 0.00428 1.96514 A32 2.16039 -0.00033 0.00245 -0.00415 -0.00173 2.15866 A33 2.15775 -0.00017 0.00149 -0.00256 -0.00110 2.15665 A34 1.96505 0.00050 -0.00391 0.00670 0.00276 1.96780 D1 3.10740 0.00060 -0.00106 0.00932 0.00808 3.11548 D2 1.04949 0.00056 0.00739 -0.01017 -0.00269 1.04681 D3 -0.84346 -0.00055 0.01478 -0.02149 -0.00641 -0.84987 D4 -0.04675 0.00068 0.05638 0.02130 0.07658 0.02983 D5 -2.10465 0.00064 0.06483 0.00182 0.06581 -2.03884 D6 2.28558 -0.00047 0.07222 -0.00950 0.06209 2.34767 D7 -0.03858 -0.00013 -0.00548 0.02240 0.01677 -0.02181 D8 3.10565 -0.00011 0.05453 0.02471 0.08199 -3.09554 D9 3.11668 -0.00024 -0.06403 0.00912 -0.05741 3.05927 D10 -0.02227 -0.00023 -0.00402 0.01143 0.00780 -0.01447 D11 2.23671 -0.00165 0.00031 0.00095 -0.00111 2.23559 D12 -0.98011 -0.00096 -0.00054 0.00392 0.00352 -0.97659 D13 0.09537 -0.00102 0.00136 -0.00422 -0.00454 0.09083 D14 -3.12145 -0.00033 0.00051 -0.00126 0.00010 -3.12135 D15 -2.03597 0.00039 0.00598 0.01034 0.01490 -2.02107 D16 1.03040 0.00108 0.00513 0.01330 0.01953 1.04993 D17 0.79625 -0.00025 -0.01768 0.00988 -0.00795 0.78830 D18 -2.27485 -0.00103 -0.01395 -0.06489 -0.07905 -2.35390 D19 3.11859 -0.00018 0.00006 -0.00877 -0.00885 3.10974 D20 0.04749 -0.00096 0.00379 -0.08354 -0.07995 -0.03245 D21 -1.13762 0.00122 -0.01101 0.01121 0.00005 -1.13758 D22 2.07446 0.00044 -0.00728 -0.06356 -0.07105 2.00341 D23 -3.04873 -0.00088 -0.00315 -0.03766 -0.04148 -3.09021 D24 0.09046 -0.00090 -0.06246 -0.03982 -0.10127 -0.01081 D25 -1.01970 -0.00189 -0.00332 -0.04210 -0.04575 -1.06546 D26 2.11949 -0.00191 -0.06262 -0.04425 -0.10555 2.01394 D27 0.92618 0.00045 0.00031 -0.01949 -0.01944 0.90674 D28 -2.21781 0.00043 -0.05899 -0.02164 -0.07923 -2.29704 D29 0.90296 0.00173 0.00633 0.04407 0.05063 0.95359 D30 3.05307 0.00115 0.00192 0.03913 0.04091 3.09398 D31 -1.10844 0.00078 -0.00240 0.03728 0.03491 -1.07353 D32 -0.91197 0.00051 -0.00173 0.00711 0.00500 -0.90697 D33 2.20962 0.00103 0.00188 0.02656 0.02801 2.23763 D34 3.07288 0.00064 0.00107 0.01452 0.01549 3.08837 D35 -0.08871 0.00116 0.00467 0.03397 0.03850 -0.05021 D36 1.10283 -0.00114 -0.00095 -0.00875 -0.00939 1.09344 D37 -2.05876 -0.00062 0.00266 0.01070 0.01362 -2.04515 D38 0.05528 -0.00128 -0.00284 -0.03164 -0.03470 0.02058 D39 2.97548 -0.00228 -0.01870 -0.02343 -0.04384 2.93164 D40 0.06693 0.00071 0.00979 0.00016 0.00982 0.07675 D41 3.13550 0.00161 0.00610 0.07796 0.08346 -3.06422 D42 -3.05355 0.00012 0.00608 -0.02056 -0.01444 -3.06800 D43 0.01502 0.00103 0.00239 0.05723 0.05920 0.07422 D44 3.06806 0.00101 0.05375 0.00145 0.05524 3.12331 D45 -0.06918 0.00099 0.05882 -0.00575 0.05312 -0.01606 D46 -0.09669 0.00163 0.05774 0.02416 0.08186 -0.01482 D47 3.04926 0.00161 0.06281 0.01697 0.07974 3.12900 D48 -3.04128 -0.00184 -0.10213 0.03067 -0.07127 -3.11254 D49 0.09882 -0.00218 -0.10579 0.02184 -0.08375 0.01506 D50 0.17846 -0.00262 -0.09814 -0.05175 -0.15009 0.02837 D51 -2.96463 -0.00296 -0.10179 -0.06058 -0.16257 -3.12720 Item Value Threshold Converged? Maximum Force 0.016919 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.269973 0.001800 NO RMS Displacement 0.053963 0.001200 NO Predicted change in Energy=-2.920728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218301 -1.059968 -0.259376 2 6 0 1.248932 -1.244739 -0.256081 3 6 0 0.402535 1.262177 -0.200531 4 6 0 -0.668565 0.207378 -0.246402 5 1 0 -0.842448 -1.946505 -0.218328 6 1 0 -1.700856 0.519092 -0.206616 7 1 0 0.032987 2.300324 -0.138533 8 1 0 1.583971 -2.287765 -0.240956 9 16 0 1.833496 -0.380762 1.399992 10 8 0 2.613959 -1.384565 2.018234 11 8 0 1.152200 1.061355 1.031726 12 6 0 1.415841 1.006180 -1.317664 13 6 0 1.918096 -0.390143 -1.289784 14 6 0 1.774434 1.955488 -2.183867 15 6 0 2.873074 -0.866370 -2.095093 16 1 0 2.499891 1.806095 -2.972038 17 1 0 1.373497 2.958102 -2.173611 18 1 0 3.390290 -0.267412 -2.830677 19 1 0 3.219139 -1.889363 -2.071262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478825 0.000000 3 C 2.404424 2.646526 0.000000 4 C 1.345017 2.405313 1.503981 0.000000 5 H 1.084985 2.206302 3.441793 2.161073 0.000000 6 H 2.166606 3.437266 2.230800 1.079061 2.610780 7 H 3.371840 3.749641 1.103703 2.210030 4.336855 8 H 2.180828 1.095620 3.741592 3.361501 2.450404 9 S 2.724829 1.957230 2.703437 3.052349 3.497311 10 O 3.648913 2.656193 4.101044 4.293929 4.155085 11 O 2.836411 2.643081 1.456291 2.382871 3.819487 12 C 2.838901 2.494284 1.529807 2.475971 3.876436 13 C 2.464670 1.498885 2.492700 2.852453 3.345277 14 C 4.094829 3.772792 2.509264 3.574619 5.092834 15 C 3.600547 2.482532 3.771424 4.136883 4.300470 16 H 4.791808 4.271875 3.517954 4.474830 5.730285 17 H 4.726838 4.621289 2.777044 3.930729 5.726143 18 H 4.501295 3.488427 4.264268 4.835101 5.249742 19 H 3.973263 2.755383 4.622239 4.779192 4.464652 6 7 8 9 10 6 H 0.000000 7 H 2.486691 0.000000 8 H 4.320847 4.844234 0.000000 9 S 3.985294 3.577305 2.528168 0.000000 10 O 5.214547 4.989135 2.642080 1.413848 0.000000 11 O 3.157130 2.038918 3.608705 1.636914 3.015372 12 C 3.344471 2.231019 3.469530 3.079561 4.275437 13 C 3.885457 3.481038 2.193776 2.691122 3.523647 14 C 4.248576 2.708310 4.670800 4.278504 5.433084 15 C 5.138744 4.682112 2.668328 3.678608 4.153929 16 H 5.191360 3.789279 5.005739 4.933668 5.924200 17 H 4.389703 2.524121 5.594513 4.912255 6.161904 18 H 5.781354 5.011227 3.748503 4.509436 5.036135 19 H 5.786529 5.607181 2.486467 4.030569 4.164738 11 12 13 14 15 11 O 0.000000 12 C 2.364780 0.000000 13 C 2.843035 1.484167 0.000000 14 C 3.395097 1.334197 2.514359 0.000000 15 C 4.056418 2.496871 1.336899 3.029484 0.000000 16 H 4.289643 2.133538 2.827000 1.081582 2.837318 17 H 3.731059 2.131769 3.505493 1.079857 4.108708 18 H 4.657555 2.794582 2.134659 2.823231 1.080438 19 H 4.754735 3.493416 2.133327 4.108859 1.080205 16 17 18 19 16 H 0.000000 17 H 1.798157 0.000000 18 H 2.261023 3.860457 0.000000 19 H 3.871063 5.187946 1.799091 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 -0.276208 -0.695761 1.756000 2 6 0 -0.493379 0.548940 0.987573 3 6 0 0.794434 -1.381561 -0.284749 4 6 0 0.389661 -1.683761 1.131864 5 1 0 -0.707587 -0.761795 2.749350 6 1 0 0.598023 -2.665140 1.529174 7 1 0 1.295801 -2.210306 -0.813873 8 1 0 -1.060630 1.324641 1.513784 9 16 0 -1.528347 -0.028125 -0.570178 10 8 0 -2.630760 0.857046 -0.559047 11 8 0 -0.427603 -1.144627 -1.040574 12 6 0 1.541460 -0.047185 -0.326015 13 6 0 0.771080 1.030728 0.342841 14 6 0 2.735440 0.081780 -0.907275 15 6 0 1.143797 2.314033 0.381714 16 1 0 3.277384 1.016016 -0.964886 17 1 0 3.265915 -0.735022 -1.373667 18 1 0 2.035571 2.693710 -0.095709 19 1 0 0.578272 3.085267 0.883930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4988623 1.0095315 0.8690507 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 349.9731316872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.010123 0.009620 0.001414 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888509406690E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9997 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 -0.000974617 -0.002163813 0.003492397 2 6 0.000707224 0.003922076 0.003539823 3 6 0.002883365 0.001647477 -0.002895859 4 6 -0.000407482 0.001377560 0.001963542 5 1 -0.000916524 0.000860723 -0.001433226 6 1 -0.000352976 -0.001011975 -0.001164645 7 1 -0.000057458 0.000478032 -0.000625011 8 1 0.000754673 -0.002664287 -0.000797024 9 16 -0.009742487 0.013529565 -0.004309381 10 8 0.004812761 -0.006228285 0.000759933 11 8 0.002448006 -0.009730322 0.002575608 12 6 -0.002240081 0.002082428 0.000021084 13 6 0.002190869 -0.000693337 -0.001882584 14 6 0.000354782 -0.001528774 0.000324723 15 6 0.002072989 0.000604979 -0.000006277 16 1 -0.000294695 -0.000627973 0.000026741 17 1 -0.000266022 0.000308167 0.000601700 18 1 -0.000755017 -0.000105684 -0.000291700 19 1 -0.000217310 -0.000056556 0.000100156 ------------------------------------------------------------------- Cartesian Forces: Max 0.013529565 RMS 0.003190342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007651638 RMS 0.001363594 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.23D-03 DEPred=-2.92D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 4.0363D+00 1.3037D+00 Trust test= 1.11D+00 RLast= 4.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00578 0.00712 0.00904 0.01006 Eigenvalues --- 0.01588 0.01814 0.02682 0.02687 0.02719 Eigenvalues --- 0.02866 0.03732 0.04561 0.04760 0.07499 Eigenvalues --- 0.07680 0.08056 0.10781 0.11971 0.13267 Eigenvalues --- 0.14500 0.15905 0.15970 0.16000 0.16004 Eigenvalues --- 0.16006 0.17968 0.18885 0.20451 0.24489 Eigenvalues --- 0.24985 0.25925 0.27158 0.27862 0.28174 Eigenvalues --- 0.29366 0.30467 0.30937 0.31427 0.31547 Eigenvalues --- 0.31634 0.35162 0.37215 0.37230 0.37238 Eigenvalues --- 0.37358 0.53480 0.54742 0.60910 0.71911 Eigenvalues --- 0.85104 RFO step: Lambda=-9.51869341D-04 EMin= 4.45882225D-03 Quartic linear search produced a step of 0.22791. Iteration 1 RMS(Cart)= 0.02630553 RMS(Int)= 0.00060190 Iteration 2 RMS(Cart)= 0.00064632 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79457 0.00143 -0.00317 0.00697 0.00395 2.79853 R2 2.54171 -0.00004 -0.00297 0.00830 0.00540 2.54711 R3 2.05032 -0.00023 0.00003 -0.00029 -0.00026 2.05006 R4 2.07042 0.00276 0.00332 0.00679 0.01012 2.08054 R5 3.69863 -0.00258 -0.00484 -0.00031 -0.00513 3.69350 R6 2.83248 0.00179 -0.00372 0.00597 0.00226 2.83475 R7 2.84211 0.00050 -0.00063 0.00424 0.00352 2.84564 R8 2.08570 0.00043 0.00053 0.00165 0.00218 2.08787 R9 2.75199 0.00140 0.00111 0.00483 0.00593 2.75792 R10 2.89092 -0.00117 -0.00442 -0.00315 -0.00765 2.88327 R11 2.03913 0.00000 0.00017 0.00097 0.00114 2.04027 R12 2.67179 0.00741 0.00561 0.00750 0.01311 2.68490 R13 3.09332 -0.00765 -0.00671 -0.01056 -0.01726 3.07606 R14 2.80467 0.00035 -0.00010 0.00096 0.00079 2.80545 R15 2.52127 -0.00199 0.00248 -0.00473 -0.00225 2.51902 R16 2.52637 0.00075 0.00059 -0.00058 0.00002 2.52639 R17 2.04389 -0.00013 0.00005 -0.00042 -0.00037 2.04352 R18 2.04063 0.00039 0.00074 0.00108 0.00181 2.04245 R19 2.04173 -0.00022 -0.00008 -0.00076 -0.00084 2.04090 R20 2.04129 -0.00001 0.00040 -0.00027 0.00014 2.04143 A1 2.03739 -0.00078 -0.00124 -0.00007 -0.00173 2.03567 A2 2.05847 0.00168 0.00177 0.00993 0.01056 2.06903 A3 2.18581 -0.00086 -0.00085 -0.00541 -0.00738 2.17843 A4 2.00686 -0.00030 0.00067 -0.00082 -0.00024 2.00662 A5 1.81631 -0.00099 -0.00322 -0.00773 -0.01093 1.80539 A6 1.94999 0.00111 0.00414 0.01012 0.01445 1.96444 A7 1.89360 0.00083 0.00345 0.00818 0.01171 1.90530 A8 1.99960 -0.00075 -0.00551 -0.00603 -0.01158 1.98803 A9 1.77064 0.00012 0.00068 -0.00440 -0.00375 1.76689 A10 2.00748 -0.00030 -0.00032 0.00309 0.00275 2.01023 A11 1.87099 -0.00150 -0.00696 -0.01049 -0.01750 1.85349 A12 1.90932 0.00098 0.00285 -0.00371 -0.00075 1.90857 A13 1.82817 0.00120 0.00316 0.00663 0.00988 1.83805 A14 2.00446 -0.00060 -0.00525 -0.00209 -0.00741 1.99706 A15 1.82746 0.00016 0.00695 0.00676 0.01367 1.84113 A16 2.00724 -0.00018 0.00010 -0.00208 -0.00197 2.00527 A17 2.20533 -0.00103 -0.00160 -0.00477 -0.00673 2.19860 A18 2.06870 0.00124 0.00106 0.00924 0.00993 2.07863 A19 1.79410 -0.00324 -0.01073 -0.01555 -0.02605 1.76806 A20 1.64509 0.00127 0.00386 -0.00314 0.00063 1.64572 A21 2.83583 0.00194 0.00692 0.01762 0.02444 2.86027 A22 2.12481 0.00069 -0.00487 0.01081 0.00560 2.13041 A23 1.94751 0.00058 0.00033 0.00393 0.00411 1.95163 A24 2.13301 0.00053 0.00098 0.00092 0.00193 2.13494 A25 2.20266 -0.00111 -0.00126 -0.00484 -0.00606 2.19660 A26 1.98044 -0.00144 -0.00211 -0.00246 -0.00479 1.97565 A27 2.13085 0.00147 0.00283 0.00374 0.00638 2.13722 A28 2.17190 -0.00003 -0.00019 -0.00128 -0.00166 2.17024 A29 2.15929 -0.00040 0.00030 -0.00241 -0.00212 2.15717 A30 2.15876 -0.00037 -0.00127 -0.00130 -0.00258 2.15618 A31 1.96514 0.00076 0.00097 0.00372 0.00469 1.96983 A32 2.15866 -0.00018 -0.00039 -0.00046 -0.00098 2.15768 A33 2.15665 -0.00014 -0.00025 -0.00036 -0.00073 2.15591 A34 1.96780 0.00032 0.00063 0.00118 0.00168 1.96948 D1 3.11548 0.00033 0.00184 0.02311 0.02493 3.14040 D2 1.04681 0.00013 -0.00061 0.01867 0.01798 1.06478 D3 -0.84987 0.00005 -0.00146 0.02359 0.02217 -0.82770 D4 0.02983 -0.00035 0.01745 -0.05895 -0.04173 -0.01190 D5 -2.03884 -0.00055 0.01500 -0.06339 -0.04868 -2.08752 D6 2.34767 -0.00063 0.01415 -0.05847 -0.04448 2.30318 D7 -0.02181 -0.00008 0.00382 -0.02044 -0.01659 -0.03840 D8 -3.09554 -0.00063 0.01869 -0.06301 -0.04411 -3.13965 D9 3.05927 0.00076 -0.01309 0.06889 0.05538 3.11465 D10 -0.01447 0.00020 0.00178 0.02632 0.02787 0.01340 D11 2.23559 -0.00072 -0.00025 0.00386 0.00308 2.23868 D12 -0.97659 -0.00056 0.00080 0.00141 0.00222 -0.97437 D13 0.09083 -0.00024 -0.00103 0.00495 0.00354 0.09437 D14 -3.12135 -0.00009 0.00002 0.00250 0.00268 -3.11867 D15 -2.02107 0.00020 0.00340 0.01051 0.01360 -2.00747 D16 1.04993 0.00035 0.00445 0.00806 0.01274 1.06267 D17 0.78830 -0.00004 -0.00181 -0.02239 -0.02415 0.76415 D18 -2.35390 -0.00024 -0.01802 -0.01784 -0.03585 -2.38975 D19 3.10974 -0.00010 -0.00202 -0.01937 -0.02142 3.08832 D20 -0.03245 -0.00030 -0.01822 -0.01482 -0.03313 -0.06558 D21 -1.13758 0.00062 0.00001 -0.01509 -0.01504 -1.15262 D22 2.00341 0.00042 -0.01619 -0.01053 -0.02675 1.97666 D23 -3.09021 -0.00006 -0.00945 0.01061 0.00113 -3.08908 D24 -0.01081 0.00035 -0.02308 0.04908 0.02596 0.01515 D25 -1.06546 0.00025 -0.01043 0.01358 0.00324 -1.06222 D26 2.01394 0.00067 -0.02405 0.05205 0.02807 2.04201 D27 0.90674 0.00014 -0.00443 0.01427 0.00983 0.91657 D28 -2.29704 0.00056 -0.01806 0.05275 0.03466 -2.26238 D29 0.95359 0.00105 0.01154 0.01343 0.02491 0.97850 D30 3.09398 0.00058 0.00932 0.01522 0.02439 3.11837 D31 -1.07353 0.00053 0.00796 0.01911 0.02721 -1.04633 D32 -0.90697 -0.00033 0.00114 -0.01617 -0.01509 -0.92206 D33 2.23763 0.00004 0.00638 -0.01787 -0.01151 2.22611 D34 3.08837 -0.00028 0.00353 -0.01527 -0.01186 3.07651 D35 -0.05021 0.00009 0.00877 -0.01698 -0.00828 -0.05850 D36 1.09344 -0.00154 -0.00214 -0.02649 -0.02868 1.06476 D37 -2.04515 -0.00117 0.00310 -0.02820 -0.02510 -2.07025 D38 0.02058 -0.00043 -0.00791 -0.01328 -0.02131 -0.00073 D39 2.93164 -0.00155 -0.00999 -0.03535 -0.04569 2.88595 D40 0.07675 0.00018 0.00224 0.02046 0.02270 0.09945 D41 -3.06422 0.00039 0.01902 0.01578 0.03466 -3.02956 D42 -3.06800 -0.00020 -0.00329 0.02226 0.01899 -3.04901 D43 0.07422 0.00000 0.01349 0.01758 0.03095 0.10517 D44 3.12331 0.00011 0.01259 0.02982 0.04241 -3.11747 D45 -0.01606 0.00001 0.01211 0.02413 0.03624 0.02018 D46 -0.01482 0.00053 0.01866 0.02784 0.04649 0.03167 D47 3.12900 0.00044 0.01817 0.02215 0.04032 -3.11387 D48 -3.11254 -0.00052 -0.01624 -0.05051 -0.06669 3.10396 D49 0.01506 0.00019 -0.01909 -0.01665 -0.03567 -0.02060 D50 0.02837 -0.00075 -0.03421 -0.04544 -0.07972 -0.05134 D51 -3.12720 -0.00003 -0.03705 -0.01158 -0.04870 3.10728 Item Value Threshold Converged? Maximum Force 0.007652 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.115520 0.001800 NO RMS Displacement 0.026291 0.001200 NO Predicted change in Energy=-6.170130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224861 -1.053657 -0.237243 2 6 0 1.243697 -1.243739 -0.255132 3 6 0 0.410546 1.267446 -0.194841 4 6 0 -0.669457 0.218775 -0.232989 5 1 0 -0.861372 -1.932145 -0.238774 6 1 0 -1.703434 0.529212 -0.218865 7 1 0 0.050998 2.310652 -0.138735 8 1 0 1.576536 -2.293196 -0.257037 9 16 0 1.832931 -0.386691 1.399679 10 8 0 2.618201 -1.417263 1.982696 11 8 0 1.148497 1.046934 1.044809 12 6 0 1.410635 1.004335 -1.316686 13 6 0 1.921991 -0.389030 -1.284520 14 6 0 1.761044 1.944595 -2.194203 15 6 0 2.897219 -0.852958 -2.072569 16 1 0 2.450778 1.774888 -3.009594 17 1 0 1.382813 2.956728 -2.167887 18 1 0 3.375141 -0.264779 -2.842002 19 1 0 3.280269 -1.861512 -2.016972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480916 0.000000 3 C 2.406877 2.646474 0.000000 4 C 1.347875 2.408235 1.505846 0.000000 5 H 1.084846 2.214833 3.443413 2.159473 0.000000 6 H 2.166101 3.439513 2.239303 1.079666 2.601489 7 H 3.377037 3.750970 1.104854 2.214473 4.340940 8 H 2.186750 1.100974 3.747208 3.369727 2.464566 9 S 2.712722 1.954514 2.702192 3.048629 3.511726 10 O 3.625374 2.631966 4.101594 4.288890 4.160223 11 O 2.818200 2.635544 1.459427 2.371407 3.816028 12 C 2.841720 2.491706 1.525759 2.473517 3.866112 13 C 2.479414 1.500083 2.493147 2.861948 3.349910 14 C 4.094267 3.767375 2.505957 3.568213 5.072463 15 C 3.627132 2.487956 3.769022 4.153775 4.319080 16 H 4.779712 4.261011 3.513244 4.457229 5.691210 17 H 4.732356 4.617565 2.773425 3.930907 5.714799 18 H 4.512994 3.491892 4.259578 4.837308 5.244516 19 H 4.013228 2.762852 4.620157 4.807341 4.507790 6 7 8 9 10 6 H 0.000000 7 H 2.501596 0.000000 8 H 4.327314 4.851462 0.000000 9 S 3.995553 3.580177 2.538740 0.000000 10 O 5.226104 4.998835 2.620825 1.420787 0.000000 11 O 3.162027 2.049942 3.610330 1.627779 3.018597 12 C 3.335923 2.223207 3.467577 3.080897 4.267115 13 C 3.888766 3.478753 2.191098 2.685677 3.495236 14 C 4.231770 2.698741 4.663210 4.284396 5.429852 15 C 5.149042 4.674305 2.667330 3.661505 4.103836 16 H 5.157263 3.779924 4.989006 4.949328 5.927970 17 H 4.383656 2.511694 5.590222 4.910049 6.155105 18 H 5.770892 4.999043 3.745865 4.514990 5.017857 19 H 5.812577 5.600261 2.487254 3.992917 4.078362 11 12 13 14 15 11 O 0.000000 12 C 2.376381 0.000000 13 C 2.843600 1.484583 0.000000 14 C 3.416461 1.333008 2.509827 0.000000 15 C 4.047922 2.496163 1.336907 3.021919 0.000000 16 H 4.320190 2.131100 2.817452 1.081387 2.825403 17 H 3.744814 2.130060 3.502163 1.080816 4.100759 18 H 4.667530 2.792226 2.133737 2.811813 1.079996 19 H 4.730541 3.492709 2.132981 4.101940 1.080277 16 17 18 19 16 H 0.000000 17 H 1.801601 0.000000 18 H 2.245613 3.847325 0.000000 19 H 3.859632 5.180594 1.799786 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 -0.292146 -0.736348 1.735877 2 6 0 -0.500403 0.526887 0.991579 3 6 0 0.808093 -1.370769 -0.308639 4 6 0 0.395259 -1.705956 1.100187 5 1 0 -0.686981 -0.815683 2.743200 6 1 0 0.631199 -2.681355 1.498445 7 1 0 1.326301 -2.181258 -0.852027 8 1 0 -1.065816 1.299148 1.535699 9 16 0 -1.524457 -0.033058 -0.576191 10 8 0 -2.618537 0.872301 -0.532049 11 8 0 -0.427063 -1.137868 -1.050309 12 6 0 1.545367 -0.034982 -0.315223 13 6 0 0.759080 1.032578 0.352649 14 6 0 2.747177 0.113059 -0.872581 15 6 0 1.110376 2.322183 0.381472 16 1 0 3.297286 1.044065 -0.870222 17 1 0 3.276485 -0.686186 -1.371783 18 1 0 2.028283 2.701623 -0.042628 19 1 0 0.512534 3.093190 0.845297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5013542 1.0161558 0.8678283 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 350.1001684145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006691 0.001748 -0.003006 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937593429830E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9997 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 -0.000514482 0.001593799 -0.003214790 2 6 0.000797723 0.002134106 0.004242267 3 6 0.000140378 0.000556329 0.000309518 4 6 0.000721053 -0.001428496 0.000034024 5 1 0.000100596 0.000550896 0.000982708 6 1 0.000437989 -0.000466152 0.000068352 7 1 0.000110678 -0.000358348 0.000493749 8 1 -0.000288076 -0.000308519 0.000190877 9 16 -0.005871108 0.005828039 -0.001586122 10 8 0.002706677 -0.001874259 -0.000051207 11 8 0.002688472 -0.005521480 0.000454707 12 6 -0.001031051 0.000005180 -0.000024079 13 6 -0.000205625 -0.000608262 -0.001097332 14 6 -0.000140826 0.000288413 -0.000803779 15 6 -0.000088391 -0.000534654 -0.000908160 16 1 0.000471451 -0.000031232 0.000372852 17 1 -0.000392001 -0.000113147 -0.000124387 18 1 0.000837870 0.000514721 0.000918223 19 1 -0.000481326 -0.000226933 -0.000257419 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871108 RMS 0.001719711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093066 RMS 0.000753971 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.91D-04 DEPred=-6.17D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 4.0363D+00 7.0886D-01 Trust test= 7.96D-01 RLast= 2.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00546 0.00858 0.00993 0.01067 Eigenvalues --- 0.01604 0.02106 0.02683 0.02691 0.02796 Eigenvalues --- 0.02802 0.03605 0.04532 0.04870 0.07545 Eigenvalues --- 0.07919 0.08010 0.10691 0.11647 0.13343 Eigenvalues --- 0.13888 0.15945 0.15999 0.16003 0.16005 Eigenvalues --- 0.16016 0.17825 0.18750 0.20439 0.22287 Eigenvalues --- 0.24986 0.25437 0.27213 0.27489 0.28160 Eigenvalues --- 0.29324 0.30426 0.30639 0.31435 0.31545 Eigenvalues --- 0.31624 0.34274 0.37199 0.37230 0.37238 Eigenvalues --- 0.37295 0.53355 0.54813 0.58626 0.70753 Eigenvalues --- 0.84074 RFO step: Lambda=-5.83731093D-04 EMin= 4.47666628D-03 Quartic linear search produced a step of -0.14661. Iteration 1 RMS(Cart)= 0.02315453 RMS(Int)= 0.00033382 Iteration 2 RMS(Cart)= 0.00034715 RMS(Int)= 0.00015890 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79853 -0.00051 -0.00058 0.00365 0.00318 2.80171 R2 2.54711 -0.00255 -0.00079 -0.00698 -0.00770 2.53941 R3 2.05006 -0.00051 0.00004 -0.00126 -0.00122 2.04884 R4 2.08054 0.00021 -0.00148 0.01102 0.00953 2.09008 R5 3.69350 -0.00151 0.00075 -0.02654 -0.02571 3.66779 R6 2.83475 0.00023 -0.00033 0.00417 0.00386 2.83860 R7 2.84564 -0.00054 -0.00052 -0.00067 -0.00124 2.84440 R8 2.08787 -0.00035 -0.00032 0.00084 0.00052 2.08840 R9 2.75792 0.00032 -0.00087 0.00793 0.00696 2.76488 R10 2.88327 -0.00015 0.00112 -0.00568 -0.00459 2.87868 R11 2.04027 -0.00055 -0.00017 -0.00062 -0.00079 2.03949 R12 2.68490 0.00283 -0.00192 0.01513 0.01321 2.69811 R13 3.07606 -0.00509 0.00253 -0.02515 -0.02268 3.05338 R14 2.80545 -0.00003 -0.00012 0.00329 0.00314 2.80860 R15 2.51902 0.00045 0.00033 0.00046 0.00079 2.51981 R16 2.52639 0.00043 0.00000 0.00358 0.00358 2.52997 R17 2.04352 0.00002 0.00005 -0.00050 -0.00045 2.04308 R18 2.04245 0.00003 -0.00027 0.00104 0.00077 2.04322 R19 2.04090 0.00000 0.00012 -0.00084 -0.00072 2.04018 R20 2.04143 0.00003 -0.00002 -0.00002 -0.00004 2.04138 A1 2.03567 0.00008 0.00025 -0.00251 -0.00264 2.03302 A2 2.06903 0.00022 -0.00155 0.01179 0.00937 2.07840 A3 2.17843 -0.00029 0.00108 -0.00866 -0.00839 2.17004 A4 2.00662 -0.00010 0.00004 -0.00289 -0.00298 2.00364 A5 1.80539 0.00028 0.00160 0.00216 0.00386 1.80925 A6 1.96444 -0.00020 -0.00212 0.00112 -0.00094 1.96349 A7 1.90530 -0.00005 -0.00172 0.00634 0.00458 1.90988 A8 1.98803 -0.00015 0.00170 -0.00935 -0.00767 1.98035 A9 1.76689 0.00032 0.00055 0.00556 0.00605 1.77293 A10 2.01023 -0.00004 -0.00040 0.00016 -0.00023 2.01001 A11 1.85349 -0.00018 0.00257 -0.01130 -0.00867 1.84482 A12 1.90857 -0.00004 0.00011 -0.00406 -0.00407 1.90450 A13 1.83805 0.00019 -0.00145 0.00543 0.00395 1.84200 A14 1.99706 0.00002 0.00109 -0.00385 -0.00276 1.99430 A15 1.84113 0.00006 -0.00200 0.01498 0.01301 1.85414 A16 2.00527 0.00002 0.00029 -0.00077 -0.00032 2.00494 A17 2.19860 -0.00036 0.00099 -0.01000 -0.00909 2.18951 A18 2.07863 0.00032 -0.00146 0.01056 0.00903 2.08766 A19 1.76806 -0.00057 0.00382 -0.00729 -0.00365 1.76441 A20 1.64572 0.00018 -0.00009 0.00520 0.00514 1.65086 A21 2.86027 0.00034 -0.00358 -0.00067 -0.00431 2.85596 A22 2.13041 0.00073 -0.00082 -0.00075 -0.00163 2.12878 A23 1.95163 -0.00044 -0.00060 0.00156 0.00084 1.95247 A24 2.13494 0.00042 -0.00028 0.00388 0.00366 2.13860 A25 2.19660 0.00002 0.00089 -0.00545 -0.00450 2.19209 A26 1.97565 -0.00061 0.00070 -0.00967 -0.00903 1.96662 A27 2.13722 0.00017 -0.00093 0.00792 0.00698 2.14420 A28 2.17024 0.00044 0.00024 0.00157 0.00181 2.17205 A29 2.15717 -0.00016 0.00031 -0.00378 -0.00347 2.15370 A30 2.15618 -0.00006 0.00038 -0.00412 -0.00374 2.15244 A31 1.96983 0.00022 -0.00069 0.00790 0.00721 1.97704 A32 2.15768 -0.00006 0.00014 -0.00266 -0.00250 2.15518 A33 2.15591 -0.00013 0.00011 -0.00265 -0.00253 2.15338 A34 1.96948 0.00020 -0.00025 0.00536 0.00512 1.97460 D1 3.14040 -0.00058 -0.00365 -0.00209 -0.00580 3.13461 D2 1.06478 -0.00066 -0.00264 -0.00975 -0.01238 1.05240 D3 -0.82770 -0.00110 -0.00325 -0.01771 -0.02099 -0.84869 D4 -0.01190 0.00043 0.00612 0.05869 0.06507 0.05318 D5 -2.08752 0.00036 0.00714 0.05103 0.05849 -2.02903 D6 2.30318 -0.00008 0.00652 0.04307 0.04988 2.35306 D7 -0.03840 0.00038 0.00243 0.01905 0.02143 -0.01697 D8 -3.13965 0.00081 0.00647 0.02513 0.03133 -3.10832 D9 3.11465 -0.00071 -0.00812 -0.04613 -0.05371 3.06095 D10 0.01340 -0.00028 -0.00409 -0.04005 -0.04381 -0.03041 D11 2.23868 0.00047 -0.00045 0.01141 0.01101 2.24969 D12 -0.97437 0.00034 -0.00033 0.00076 0.00032 -0.97404 D13 0.09437 0.00045 -0.00052 0.01035 0.00996 0.10433 D14 -3.11867 0.00032 -0.00039 -0.00030 -0.00073 -3.11940 D15 -2.00747 0.00047 -0.00199 0.01541 0.01358 -1.99389 D16 1.06267 0.00034 -0.00187 0.00476 0.00289 1.06557 D17 0.76415 0.00060 0.00354 -0.00939 -0.00574 0.75841 D18 -2.38975 0.00030 0.00526 -0.02457 -0.01924 -2.40899 D19 3.08832 0.00011 0.00314 -0.02175 -0.01848 3.06985 D20 -0.06558 -0.00019 0.00486 -0.03693 -0.03198 -0.09756 D21 -1.15262 0.00018 0.00221 -0.01512 -0.01292 -1.16555 D22 1.97666 -0.00011 0.00392 -0.03030 -0.02643 1.95023 D23 -3.08908 0.00052 -0.00017 -0.01166 -0.01187 -3.10095 D24 0.01515 0.00010 -0.00381 -0.01778 -0.02159 -0.00644 D25 -1.06222 0.00061 -0.00047 -0.01238 -0.01288 -1.07510 D26 2.04201 0.00019 -0.00411 -0.01850 -0.02259 2.01942 D27 0.91657 0.00057 -0.00144 -0.00266 -0.00412 0.91246 D28 -2.26238 0.00015 -0.00508 -0.00879 -0.01383 -2.27621 D29 0.97850 -0.00033 -0.00365 0.00892 0.00520 0.98370 D30 3.11837 -0.00037 -0.00358 0.00616 0.00255 3.12092 D31 -1.04633 -0.00022 -0.00399 0.01174 0.00784 -1.03849 D32 -0.92206 -0.00044 0.00221 -0.02275 -0.02058 -0.94264 D33 2.22611 -0.00026 0.00169 -0.02111 -0.01945 2.20667 D34 3.07651 -0.00036 0.00174 -0.01599 -0.01426 3.06225 D35 -0.05850 -0.00018 0.00121 -0.01435 -0.01313 -0.07163 D36 1.06476 -0.00064 0.00420 -0.03007 -0.02591 1.03885 D37 -2.07025 -0.00046 0.00368 -0.02843 -0.02478 -2.09503 D38 -0.00073 -0.00002 0.00312 -0.00426 -0.00114 -0.00187 D39 2.88595 -0.00082 0.00670 -0.04283 -0.03602 2.84993 D40 0.09945 -0.00006 -0.00333 0.02573 0.02240 0.12185 D41 -3.02956 0.00024 -0.00508 0.04120 0.03611 -2.99345 D42 -3.04901 -0.00024 -0.00278 0.02407 0.02126 -3.02774 D43 0.10517 0.00006 -0.00454 0.03953 0.03498 0.14015 D44 -3.11747 -0.00058 -0.00622 -0.00974 -0.01596 -3.13343 D45 0.02018 -0.00044 -0.00531 -0.00852 -0.01384 0.00634 D46 0.03167 -0.00039 -0.00682 -0.00789 -0.01470 0.01697 D47 -3.11387 -0.00024 -0.00591 -0.00667 -0.01258 -3.12644 D48 3.10396 0.00131 0.00978 0.03225 0.04209 -3.13714 D49 -0.02060 0.00065 0.00523 0.02848 0.03377 0.01316 D50 -0.05134 0.00097 0.01169 0.01528 0.02691 -0.02443 D51 3.10728 0.00032 0.00714 0.01151 0.01859 3.12588 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.096404 0.001800 NO RMS Displacement 0.023118 0.001200 NO Predicted change in Energy=-3.183893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231612 -1.043123 -0.252861 2 6 0 1.237938 -1.239260 -0.260005 3 6 0 0.420718 1.268525 -0.191460 4 6 0 -0.666399 0.228185 -0.229810 5 1 0 -0.879023 -1.911709 -0.209216 6 1 0 -1.700283 0.535564 -0.192613 7 1 0 0.068472 2.314315 -0.131773 8 1 0 1.564913 -2.295775 -0.272056 9 16 0 1.820228 -0.402044 1.391399 10 8 0 2.611951 -1.443591 1.963149 11 8 0 1.153225 1.030069 1.052431 12 6 0 1.405375 1.003217 -1.323093 13 6 0 1.926457 -0.388261 -1.288654 14 6 0 1.742374 1.936402 -2.213950 15 6 0 2.921686 -0.843554 -2.059767 16 1 0 2.433716 1.761379 -3.026537 17 1 0 1.349829 2.943701 -2.196416 18 1 0 3.426156 -0.239925 -2.799167 19 1 0 3.296449 -1.855518 -2.010467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482599 0.000000 3 C 2.402712 2.638472 0.000000 4 C 1.343799 2.404331 1.505191 0.000000 5 H 1.084198 2.221776 3.435626 2.150530 0.000000 6 H 2.157053 3.433320 2.244076 1.079250 2.581451 7 H 3.372996 3.743260 1.105131 2.213952 4.331630 8 H 2.190207 1.106020 3.744318 3.369112 2.474728 9 S 2.706404 1.940909 2.693487 3.034604 3.482386 10 O 3.627248 2.621464 4.098709 4.283863 4.138261 11 O 2.814194 2.622884 1.463110 2.366050 3.791549 12 C 2.830659 2.487347 1.523330 2.467425 3.867297 13 C 2.481728 1.502125 2.493197 2.867762 3.369985 14 C 4.076771 3.762605 2.506652 3.557668 5.069382 15 C 3.639784 2.496144 3.769125 4.167940 4.360147 16 H 4.760513 4.252931 3.511799 4.447817 5.692373 17 H 4.708835 4.610789 2.772961 3.912383 5.700153 18 H 4.528583 3.497758 4.255376 4.854866 5.295023 19 H 4.024473 2.771527 4.619336 4.818374 4.547772 6 7 8 9 10 6 H 0.000000 7 H 2.509213 0.000000 8 H 4.322533 4.848911 0.000000 9 S 3.972681 3.573137 2.533473 0.000000 10 O 5.211499 4.997984 2.611254 1.427776 0.000000 11 O 3.152328 2.056286 3.603470 1.615779 3.012688 12 C 3.337932 2.219354 3.466046 3.084692 4.271075 13 C 3.899744 3.477700 2.191527 2.682193 3.486811 14 C 4.230843 2.698189 4.659803 4.298015 5.443223 15 C 5.172120 4.672272 2.673142 3.649479 4.079196 16 H 5.159815 3.778859 4.980208 4.957310 5.933006 17 H 4.372360 2.510129 5.585833 4.928255 6.176023 18 H 5.803092 4.991310 3.751936 4.490672 4.979096 19 H 5.830025 5.597931 2.492813 3.983028 4.053129 11 12 13 14 15 11 O 0.000000 12 C 2.389019 0.000000 13 C 2.844333 1.486245 0.000000 14 C 3.440607 1.333428 2.508809 0.000000 15 C 4.040260 2.500490 1.338801 3.023692 0.000000 16 H 4.337332 2.129323 2.810427 1.081150 2.821070 17 H 3.775664 2.128675 3.501215 1.081226 4.102769 18 H 4.649076 2.794236 2.133717 2.813184 1.079615 19 H 4.722433 3.495856 2.133245 4.103074 1.080254 16 17 18 19 16 H 0.000000 17 H 1.806045 0.000000 18 H 2.245407 3.848366 0.000000 19 H 3.854691 5.182317 1.802501 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 -0.281421 -0.759924 1.723822 2 6 0 -0.501763 0.509196 0.989736 3 6 0 0.809358 -1.361254 -0.330838 4 6 0 0.394939 -1.720185 1.070956 5 1 0 -0.713894 -0.879797 2.710779 6 1 0 0.610396 -2.705504 1.455018 7 1 0 1.330625 -2.161894 -0.886330 8 1 0 -1.066977 1.277166 1.550124 9 16 0 -1.522349 -0.034155 -0.569206 10 8 0 -2.616013 0.882066 -0.514587 11 8 0 -0.434871 -1.122551 -1.062689 12 6 0 1.551149 -0.030956 -0.306675 13 6 0 0.756249 1.034114 0.358669 14 6 0 2.764358 0.123341 -0.838040 15 6 0 1.091884 2.330033 0.376889 16 1 0 3.306374 1.058679 -0.822331 17 1 0 3.304959 -0.675594 -1.326408 18 1 0 1.991153 2.718818 -0.076686 19 1 0 0.493504 3.092302 0.854211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5081060 1.0199158 0.8656301 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 350.2460223286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004936 0.000671 -0.001048 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951748452025E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 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 0.001835195 -0.003043091 0.002229149 2 6 0.000099710 -0.002402414 -0.001949624 3 6 -0.001821658 0.001896352 0.000290495 4 6 -0.001702707 0.002689333 -0.000483348 5 1 0.000674500 -0.000579354 -0.001505928 6 1 0.000193752 0.000720131 -0.000437749 7 1 0.000373269 -0.000494967 0.001045687 8 1 -0.000961464 0.001542499 0.000478819 9 16 0.000014456 -0.000873619 0.005061676 10 8 -0.000001897 0.002173233 -0.002369836 11 8 0.001077879 -0.001487143 -0.003002087 12 6 0.002023077 -0.000531713 0.000059265 13 6 0.000965568 -0.000347446 -0.000714893 14 6 -0.000621639 0.000124917 0.000155163 15 6 -0.002592686 0.000416630 0.001533643 16 1 0.000067879 0.000230171 -0.000121466 17 1 0.000135259 -0.000139374 -0.000359685 18 1 0.000347107 0.000093357 0.000220185 19 1 -0.000105599 0.000012497 -0.000129467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061676 RMS 0.001442053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773619 RMS 0.000744487 Search for a local minimum. Step number 9 out of a maximum of 114 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= -1.42D-04 DEPred=-3.18D-04 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.91D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00461 0.00517 0.00878 0.00997 0.01473 Eigenvalues --- 0.01620 0.02122 0.02589 0.02685 0.02725 Eigenvalues --- 0.02805 0.03169 0.04601 0.04961 0.07616 Eigenvalues --- 0.07935 0.08005 0.11288 0.11745 0.13317 Eigenvalues --- 0.15237 0.15955 0.15999 0.16002 0.16005 Eigenvalues --- 0.16052 0.17326 0.18842 0.20452 0.22682 Eigenvalues --- 0.24996 0.25430 0.27246 0.27759 0.28149 Eigenvalues --- 0.29304 0.30464 0.30720 0.31443 0.31542 Eigenvalues --- 0.31612 0.34017 0.37205 0.37230 0.37239 Eigenvalues --- 0.37280 0.54590 0.55074 0.56209 0.75103 Eigenvalues --- 0.85062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.07499939D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64859 0.35141 Iteration 1 RMS(Cart)= 0.01032787 RMS(Int)= 0.00015842 Iteration 2 RMS(Cart)= 0.00013320 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80171 -0.00101 -0.00112 -0.00219 -0.00328 2.79843 R2 2.53941 0.00377 0.00271 0.00113 0.00383 2.54325 R3 2.04884 0.00000 0.00043 -0.00118 -0.00075 2.04809 R4 2.09008 -0.00176 -0.00335 0.00006 -0.00329 2.08678 R5 3.66779 0.00151 0.00903 -0.00515 0.00386 3.67165 R6 2.83860 -0.00078 -0.00136 0.00020 -0.00118 2.83742 R7 2.84440 0.00006 0.00043 -0.00008 0.00033 2.84473 R8 2.08840 -0.00053 -0.00018 -0.00114 -0.00132 2.08707 R9 2.76488 -0.00084 -0.00245 0.00026 -0.00216 2.76271 R10 2.87868 0.00077 0.00161 -0.00039 0.00125 2.87992 R11 2.03949 0.00000 0.00028 -0.00083 -0.00056 2.03893 R12 2.69811 -0.00254 -0.00464 0.00361 -0.00104 2.69707 R13 3.05338 -0.00036 0.00797 -0.01037 -0.00240 3.05098 R14 2.80860 -0.00019 -0.00110 0.00153 0.00044 2.80904 R15 2.51981 0.00026 -0.00028 0.00069 0.00041 2.52023 R16 2.52997 -0.00286 -0.00126 -0.00224 -0.00349 2.52647 R17 2.04308 0.00010 0.00016 0.00013 0.00029 2.04336 R18 2.04322 -0.00018 -0.00027 0.00021 -0.00007 2.04315 R19 2.04018 0.00006 0.00025 -0.00018 0.00007 2.04025 R20 2.04138 -0.00005 0.00002 -0.00009 -0.00007 2.04131 A1 2.03302 -0.00005 0.00093 0.00007 0.00102 2.03404 A2 2.07840 -0.00088 -0.00329 0.00112 -0.00226 2.07615 A3 2.17004 0.00095 0.00295 0.00000 0.00286 2.17290 A4 2.00364 -0.00044 0.00105 -0.00291 -0.00188 2.00176 A5 1.80925 0.00072 -0.00136 0.00435 0.00301 1.81226 A6 1.96349 -0.00006 0.00033 -0.00154 -0.00119 1.96231 A7 1.90988 0.00016 -0.00161 0.00181 0.00021 1.91009 A8 1.98035 0.00042 0.00270 -0.00105 0.00166 1.98202 A9 1.77293 -0.00080 -0.00213 0.00059 -0.00155 1.77139 A10 2.01001 -0.00004 0.00008 0.00289 0.00297 2.01298 A11 1.84482 0.00052 0.00305 0.00008 0.00311 1.84793 A12 1.90450 0.00003 0.00143 -0.00482 -0.00337 1.90113 A13 1.84200 0.00009 -0.00139 -0.00289 -0.00427 1.83772 A14 1.99430 0.00050 0.00097 0.00460 0.00556 1.99986 A15 1.85414 -0.00122 -0.00457 -0.00033 -0.00490 1.84924 A16 2.00494 -0.00068 0.00011 -0.00098 -0.00086 2.00409 A17 2.18951 0.00106 0.00320 -0.00102 0.00217 2.19168 A18 2.08766 -0.00038 -0.00317 0.00212 -0.00106 2.08660 A19 1.76441 0.00018 0.00128 -0.00434 -0.00299 1.76142 A20 1.65086 -0.00074 -0.00181 -0.00357 -0.00538 1.64548 A21 2.85596 0.00047 0.00152 0.00440 0.00582 2.86178 A22 2.12878 0.00156 0.00057 0.00824 0.00883 2.13762 A23 1.95247 -0.00024 -0.00029 -0.00087 -0.00113 1.95133 A24 2.13860 -0.00010 -0.00129 0.00161 0.00027 2.13887 A25 2.19209 0.00034 0.00158 -0.00065 0.00088 2.19297 A26 1.96662 0.00090 0.00317 -0.00098 0.00220 1.96883 A27 2.14420 -0.00103 -0.00245 -0.00035 -0.00279 2.14141 A28 2.17205 0.00012 -0.00063 0.00116 0.00053 2.17258 A29 2.15370 0.00011 0.00122 -0.00095 0.00027 2.15397 A30 2.15244 0.00029 0.00132 -0.00007 0.00124 2.15368 A31 1.97704 -0.00039 -0.00253 0.00102 -0.00151 1.97553 A32 2.15518 0.00009 0.00088 -0.00041 0.00047 2.15564 A33 2.15338 -0.00002 0.00089 -0.00093 -0.00005 2.15333 A34 1.97460 -0.00007 -0.00180 0.00142 -0.00039 1.97421 D1 3.13461 0.00002 0.00204 0.00334 0.00537 3.13997 D2 1.05240 -0.00042 0.00435 -0.00021 0.00412 1.05652 D3 -0.84869 0.00015 0.00738 -0.00255 0.00482 -0.84388 D4 0.05318 -0.00049 -0.02287 -0.01766 -0.04058 0.01260 D5 -2.02903 -0.00093 -0.02055 -0.02121 -0.04182 -2.07085 D6 2.35306 -0.00036 -0.01753 -0.02355 -0.04113 2.31194 D7 -0.01697 -0.00011 -0.00753 -0.00038 -0.00791 -0.02488 D8 -3.10832 0.00002 -0.01101 -0.00325 -0.01421 -3.12253 D9 3.06095 0.00035 0.01887 0.02190 0.04067 3.10161 D10 -0.03041 0.00049 0.01539 0.01903 0.03437 0.00396 D11 2.24969 0.00027 -0.00387 0.01180 0.00776 2.25746 D12 -0.97404 0.00000 -0.00011 0.00065 0.00059 -0.97345 D13 0.10433 0.00029 -0.00350 0.01178 0.00813 0.11246 D14 -3.11940 0.00003 0.00026 0.00064 0.00096 -3.11845 D15 -1.99389 0.00016 -0.00477 0.01188 0.00695 -1.98694 D16 1.06557 -0.00010 -0.00102 0.00074 -0.00022 1.06534 D17 0.75841 0.00041 0.00202 -0.00157 0.00044 0.75885 D18 -2.40899 0.00033 0.00676 -0.00863 -0.00185 -2.41085 D19 3.06985 0.00012 0.00649 -0.00830 -0.00184 3.06801 D20 -0.09756 0.00004 0.01124 -0.01535 -0.00413 -0.10169 D21 -1.16555 0.00001 0.00454 -0.00629 -0.00176 -1.16731 D22 1.95023 -0.00006 0.00929 -0.01334 -0.00406 1.94618 D23 -3.10095 0.00061 0.00417 0.01013 0.01432 -3.08663 D24 -0.00644 0.00053 0.00759 0.01273 0.02031 0.01388 D25 -1.07510 0.00105 0.00453 0.00820 0.01274 -1.06236 D26 2.01942 0.00097 0.00794 0.01080 0.01873 2.03815 D27 0.91246 -0.00008 0.00145 0.00563 0.00710 0.91956 D28 -2.27621 -0.00016 0.00486 0.00823 0.01309 -2.26312 D29 0.98370 -0.00032 -0.00183 -0.00360 -0.00541 0.97829 D30 3.12092 -0.00005 -0.00090 -0.00169 -0.00258 3.11834 D31 -1.03849 -0.00004 -0.00275 0.00199 -0.00079 -1.03928 D32 -0.94264 -0.00001 0.00723 -0.00920 -0.00196 -0.94460 D33 2.20667 -0.00017 0.00683 -0.02097 -0.01412 2.19255 D34 3.06225 -0.00040 0.00501 -0.01278 -0.00776 3.05449 D35 -0.07163 -0.00057 0.00462 -0.02455 -0.01993 -0.09156 D36 1.03885 -0.00001 0.00911 -0.01153 -0.00238 1.03646 D37 -2.09503 -0.00017 0.00871 -0.02330 -0.01455 -2.10958 D38 -0.00187 0.00010 0.00040 0.00058 0.00094 -0.00093 D39 2.84993 -0.00132 0.01266 -0.04450 -0.03197 2.81796 D40 0.12185 -0.00025 -0.00787 0.00735 -0.00051 0.12134 D41 -2.99345 -0.00016 -0.01269 0.01456 0.00189 -2.99156 D42 -3.02774 -0.00009 -0.00747 0.01956 0.01211 -3.01564 D43 0.14015 0.00001 -0.01229 0.02677 0.01451 0.15465 D44 -3.13343 0.00005 0.00561 0.00430 0.00992 -3.12351 D45 0.00634 -0.00004 0.00486 0.00408 0.00895 0.01529 D46 0.01697 -0.00013 0.00517 -0.00913 -0.00397 0.01299 D47 -3.12644 -0.00022 0.00442 -0.00935 -0.00494 -3.13138 D48 -3.13714 0.00039 -0.01479 0.02090 0.00609 -3.13105 D49 0.01316 0.00017 -0.01187 0.00854 -0.00335 0.00981 D50 -0.02443 0.00031 -0.00946 0.01298 0.00354 -0.02089 D51 3.12588 0.00009 -0.00653 0.00061 -0.00590 3.11998 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.066196 0.001800 NO RMS Displacement 0.010349 0.001200 NO Predicted change in Energy=-1.605803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230358 -1.041436 -0.248397 2 6 0 1.237243 -1.239047 -0.255859 3 6 0 0.422476 1.271255 -0.186062 4 6 0 -0.665631 0.231928 -0.230164 5 1 0 -0.876883 -1.911271 -0.244246 6 1 0 -1.698847 0.541803 -0.205934 7 1 0 0.074510 2.317096 -0.116036 8 1 0 1.560490 -2.294869 -0.269226 9 16 0 1.827014 -0.403072 1.395921 10 8 0 2.625244 -1.445054 1.956351 11 8 0 1.159586 1.026346 1.052497 12 6 0 1.406589 1.004998 -1.318834 13 6 0 1.924762 -0.387806 -1.284066 14 6 0 1.734476 1.934079 -2.217674 15 6 0 2.918823 -0.844929 -2.052390 16 1 0 2.418285 1.755707 -3.036088 17 1 0 1.341411 2.941183 -2.203086 18 1 0 3.428504 -0.242012 -2.788844 19 1 0 3.294476 -1.856300 -1.998729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480864 0.000000 3 C 2.403875 2.640139 0.000000 4 C 1.345828 2.405278 1.505364 0.000000 5 H 1.083801 2.218457 3.438051 2.153632 0.000000 6 H 2.159840 3.434318 2.243324 1.078955 2.587405 7 H 3.374937 3.744015 1.104431 2.215572 4.335975 8 H 2.186015 1.104277 3.744227 3.367766 2.467500 9 S 2.709994 1.942951 2.697920 3.043133 3.503694 10 O 3.630190 2.619706 4.101275 4.292200 4.162316 11 O 2.810693 2.617218 1.461965 2.368066 3.802413 12 C 2.830781 2.488842 1.523990 2.465144 3.856632 13 C 2.478787 1.501500 2.492982 2.864423 3.354309 14 C 4.073366 3.763600 2.507614 3.550778 5.049785 15 C 3.634604 2.492100 3.767382 4.162745 4.337494 16 H 4.755054 4.253596 3.512918 4.439105 5.665619 17 H 4.706647 4.612686 2.775156 3.906495 5.683679 18 H 4.525507 3.494526 4.254487 4.851124 5.272358 19 H 4.018970 2.766009 4.616898 4.813623 4.525646 6 7 8 9 10 6 H 0.000000 7 H 2.510885 0.000000 8 H 4.321341 4.847868 0.000000 9 S 3.986279 3.571638 2.534294 0.000000 10 O 5.226934 4.995478 2.609422 1.427228 0.000000 11 O 3.160549 2.051559 3.596964 1.614508 3.012130 12 C 3.331191 2.223232 3.466192 3.086958 4.267870 13 C 3.893210 3.479112 2.190773 2.681812 3.479763 14 C 4.215832 2.705378 4.659476 4.304521 5.443757 15 C 5.162877 4.673113 2.669657 3.643917 4.064031 16 H 5.141412 3.786178 4.979809 4.965141 5.933983 17 H 4.357616 2.519981 5.586059 4.936872 6.179662 18 H 5.794438 4.994218 3.748623 4.483633 4.960788 19 H 5.822223 5.597316 2.488018 3.973533 4.032327 11 12 13 14 15 11 O 0.000000 12 C 2.384256 0.000000 13 C 2.836344 1.486477 0.000000 14 C 3.442164 1.333647 2.509777 0.000000 15 C 4.029504 2.499437 1.336952 3.025373 0.000000 16 H 4.339679 2.129801 2.812079 1.081302 2.825156 17 H 3.781333 2.129545 3.502437 1.081190 4.104337 18 H 4.638170 2.793583 2.132335 2.816263 1.079652 19 H 4.709287 3.494768 2.131510 4.104693 1.080215 16 17 18 19 16 H 0.000000 17 H 1.805244 0.000000 18 H 2.252233 3.851208 0.000000 19 H 3.858810 5.183828 1.802268 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 -0.270129 -0.767127 1.722078 2 6 0 -0.504840 0.499977 0.992477 3 6 0 0.819279 -1.356510 -0.338124 4 6 0 0.418180 -1.719912 1.066575 5 1 0 -0.665535 -0.875911 2.725296 6 1 0 0.656193 -2.699379 1.451459 7 1 0 1.336984 -2.152187 -0.902611 8 1 0 -1.073497 1.259264 1.557755 9 16 0 -1.527019 -0.044629 -0.567527 10 8 0 -2.620148 0.871052 -0.507734 11 8 0 -0.428704 -1.119778 -1.061891 12 6 0 1.549354 -0.019004 -0.313387 13 6 0 0.746091 1.036115 0.358260 14 6 0 2.764875 0.144748 -0.837130 15 6 0 1.066593 2.333934 0.377853 16 1 0 3.302191 1.082791 -0.813049 17 1 0 3.313712 -0.647830 -1.326589 18 1 0 1.957417 2.734897 -0.081829 19 1 0 0.459255 3.088901 0.855380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5096492 1.0199337 0.8658447 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 350.3096743355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001119 -0.001121 -0.003949 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972052887977E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 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 -0.000129325 -0.000384440 -0.000979434 2 6 0.000474435 -0.001721339 -0.000516708 3 6 -0.000805316 0.000886589 0.000393826 4 6 -0.000731905 0.000545094 -0.000010232 5 1 0.000309145 -0.000396724 0.000215692 6 1 0.000150005 0.000475357 -0.000224951 7 1 0.000178186 -0.000300863 0.000502885 8 1 -0.000461104 0.000745815 0.000511036 9 16 -0.001183737 -0.001191967 0.003535364 10 8 0.000537614 0.001977168 -0.001922084 11 8 0.001310568 -0.000841727 -0.001179170 12 6 0.000864937 -0.000259736 -0.000924528 13 6 -0.000019435 0.000753243 0.000390553 14 6 -0.000504545 -0.000161679 0.000373205 15 6 -0.000311391 0.000014393 0.000384142 16 1 0.000147365 0.000201028 0.000049504 17 1 0.000087243 -0.000196600 -0.000222456 18 1 0.000254782 0.000033082 -0.000014052 19 1 -0.000167522 -0.000176695 -0.000362591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535364 RMS 0.000832538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897545 RMS 0.000376283 Search for a local minimum. Step number 10 out of a maximum of 114 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 10 DE= -2.03D-04 DEPred=-1.61D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.0363D+00 3.3986D-01 Trust test= 1.26D+00 RLast= 1.13D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00438 0.00526 0.00896 0.00982 0.01295 Eigenvalues --- 0.01628 0.02117 0.02285 0.02694 0.02720 Eigenvalues --- 0.02873 0.02907 0.04738 0.04869 0.07619 Eigenvalues --- 0.07874 0.08009 0.11110 0.11821 0.13382 Eigenvalues --- 0.14733 0.15953 0.16000 0.16001 0.16005 Eigenvalues --- 0.16019 0.17652 0.18827 0.20486 0.23479 Eigenvalues --- 0.24980 0.25528 0.27247 0.27786 0.28201 Eigenvalues --- 0.29304 0.30546 0.30918 0.31405 0.31546 Eigenvalues --- 0.31598 0.33933 0.37219 0.37231 0.37262 Eigenvalues --- 0.37276 0.53941 0.55367 0.56073 0.73442 Eigenvalues --- 0.85445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.24238488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55071 -0.41381 -0.13689 Iteration 1 RMS(Cart)= 0.01490448 RMS(Int)= 0.00019186 Iteration 2 RMS(Cart)= 0.00017680 RMS(Int)= 0.00011624 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79843 0.00031 -0.00137 0.00203 0.00069 2.79912 R2 2.54325 0.00117 0.00106 0.00107 0.00210 2.54535 R3 2.04809 0.00013 -0.00058 -0.00021 -0.00079 2.04730 R4 2.08678 -0.00085 -0.00051 -0.00182 -0.00232 2.08446 R5 3.67165 0.00084 -0.00139 0.00074 -0.00060 3.67104 R6 2.83742 0.00008 -0.00012 0.00145 0.00130 2.83872 R7 2.84473 0.00014 0.00001 0.00032 0.00027 2.84500 R8 2.08707 -0.00031 -0.00066 -0.00148 -0.00214 2.08493 R9 2.76271 0.00000 -0.00024 -0.00008 -0.00035 2.76237 R10 2.87992 0.00061 0.00006 0.00170 0.00178 2.88171 R11 2.03893 -0.00001 -0.00042 -0.00065 -0.00106 2.03787 R12 2.69707 -0.00190 0.00124 -0.00072 0.00052 2.69759 R13 3.05098 -0.00061 -0.00443 -0.00616 -0.01058 3.04040 R14 2.80904 -0.00031 0.00067 -0.00057 0.00011 2.80915 R15 2.52023 -0.00031 0.00034 -0.00103 -0.00069 2.51953 R16 2.52647 -0.00013 -0.00143 -0.00008 -0.00152 2.52496 R17 2.04336 0.00002 0.00010 0.00016 0.00026 2.04363 R18 2.04315 -0.00022 0.00007 -0.00046 -0.00039 2.04276 R19 2.04025 0.00015 -0.00006 0.00046 0.00040 2.04065 R20 2.04131 0.00009 -0.00005 0.00040 0.00035 2.04166 A1 2.03404 -0.00009 0.00020 0.00034 0.00055 2.03459 A2 2.07615 -0.00045 0.00004 -0.00245 -0.00265 2.07350 A3 2.17290 0.00053 0.00043 0.00192 0.00211 2.17502 A4 2.00176 -0.00009 -0.00144 -0.00064 -0.00216 1.99960 A5 1.81226 0.00044 0.00219 0.00559 0.00786 1.82013 A6 1.96231 -0.00020 -0.00078 -0.00277 -0.00354 1.95877 A7 1.91009 -0.00007 0.00074 -0.00233 -0.00162 1.90847 A8 1.98202 0.00030 -0.00013 0.00274 0.00264 1.98466 A9 1.77139 -0.00041 -0.00002 -0.00259 -0.00265 1.76874 A10 2.01298 -0.00009 0.00161 0.00256 0.00414 2.01712 A11 1.84793 0.00044 0.00053 0.00269 0.00323 1.85117 A12 1.90113 0.00000 -0.00241 -0.00346 -0.00586 1.89528 A13 1.83772 -0.00003 -0.00181 -0.00394 -0.00575 1.83198 A14 1.99986 0.00020 0.00269 0.00425 0.00694 2.00681 A15 1.84924 -0.00055 -0.00092 -0.00264 -0.00358 1.84566 A16 2.00409 -0.00024 -0.00052 -0.00076 -0.00138 2.00271 A17 2.19168 0.00061 -0.00005 0.00310 0.00284 2.19452 A18 2.08660 -0.00037 0.00065 -0.00113 -0.00068 2.08592 A19 1.76142 0.00039 -0.00215 -0.00274 -0.00525 1.75617 A20 1.64548 -0.00025 -0.00226 -0.00364 -0.00604 1.63944 A21 2.86178 -0.00027 0.00262 0.00018 0.00205 2.86384 A22 2.13762 0.00064 0.00464 0.00722 0.01196 2.14958 A23 1.95133 -0.00015 -0.00051 -0.00106 -0.00163 1.94970 A24 2.13887 -0.00009 0.00065 0.00051 0.00115 2.14002 A25 2.19297 0.00023 -0.00013 0.00054 0.00039 2.19337 A26 1.96883 0.00036 -0.00002 0.00042 0.00029 1.96912 A27 2.14141 -0.00037 -0.00058 -0.00072 -0.00128 2.14013 A28 2.17258 0.00001 0.00054 0.00059 0.00116 2.17374 A29 2.15397 0.00009 -0.00033 0.00026 -0.00006 2.15390 A30 2.15368 0.00015 0.00017 0.00084 0.00101 2.15469 A31 1.97553 -0.00023 0.00016 -0.00109 -0.00094 1.97459 A32 2.15564 0.00009 -0.00009 0.00060 0.00050 2.15614 A33 2.15333 0.00007 -0.00037 0.00042 0.00003 2.15336 A34 1.97421 -0.00016 0.00049 -0.00101 -0.00054 1.97367 D1 3.13997 -0.00027 0.00216 -0.00628 -0.00417 3.13580 D2 1.05652 -0.00043 0.00058 -0.00680 -0.00625 1.05027 D3 -0.84388 -0.00010 -0.00022 -0.00560 -0.00585 -0.84972 D4 0.01260 0.00001 -0.01344 0.00813 -0.00532 0.00728 D5 -2.07085 -0.00015 -0.01502 0.00761 -0.00740 -2.07825 D6 2.31194 0.00018 -0.01582 0.00881 -0.00700 2.30494 D7 -0.02488 0.00008 -0.00142 0.00707 0.00563 -0.01926 D8 -3.12253 0.00021 -0.00354 -0.02541 -0.02902 3.13163 D9 3.10161 -0.00023 0.01505 -0.00827 0.00681 3.10842 D10 0.00396 -0.00010 0.01293 -0.04075 -0.02784 -0.02388 D11 2.25746 0.00059 0.00578 0.01898 0.02441 2.28186 D12 -0.97345 0.00015 0.00037 0.00041 0.00089 -0.97257 D13 0.11246 0.00047 0.00584 0.01770 0.02324 0.13570 D14 -3.11845 0.00003 0.00043 -0.00086 -0.00028 -3.11872 D15 -1.98694 0.00037 0.00569 0.01695 0.02231 -1.96463 D16 1.06534 -0.00007 0.00027 -0.00161 -0.00121 1.06413 D17 0.75885 0.00017 -0.00054 -0.00487 -0.00540 0.75345 D18 -2.41085 0.00021 -0.00365 0.00585 0.00221 -2.40864 D19 3.06801 0.00015 -0.00354 -0.00584 -0.00942 3.05859 D20 -0.10169 0.00018 -0.00665 0.00488 -0.00181 -0.10350 D21 -1.16731 -0.00004 -0.00274 -0.00890 -0.01171 -1.17902 D22 1.94618 0.00000 -0.00585 0.00182 -0.00411 1.94207 D23 -3.08663 0.00027 0.00626 0.00497 0.01124 -3.07540 D24 0.01388 0.00018 0.00823 0.03545 0.04365 0.05753 D25 -1.06236 0.00048 0.00525 0.00329 0.00857 -1.05379 D26 2.03815 0.00039 0.00722 0.03378 0.04098 2.07913 D27 0.91956 0.00007 0.00335 0.00000 0.00335 0.92291 D28 -2.26312 -0.00003 0.00532 0.03049 0.03577 -2.22735 D29 0.97829 -0.00021 -0.00227 -0.00728 -0.00953 0.96876 D30 3.11834 -0.00011 -0.00107 -0.00498 -0.00606 3.11228 D31 -1.03928 -0.00017 0.00064 -0.00339 -0.00273 -1.04201 D32 -0.94460 -0.00024 -0.00389 -0.01038 -0.01431 -0.95890 D33 2.19255 -0.00020 -0.01044 -0.01398 -0.02446 2.16809 D34 3.05449 -0.00029 -0.00623 -0.01443 -0.02067 3.03381 D35 -0.09156 -0.00025 -0.01277 -0.01803 -0.03082 -0.12238 D36 1.03646 0.00000 -0.00486 -0.01018 -0.01503 1.02143 D37 -2.10958 0.00003 -0.01140 -0.01378 -0.02518 -2.13476 D38 -0.00093 0.00012 0.00036 0.00552 0.00582 0.00489 D39 2.81796 -0.00117 -0.02254 -0.06419 -0.08694 2.73103 D40 0.12134 -0.00003 0.00279 0.01103 0.01379 0.13512 D41 -2.99156 -0.00006 0.00598 0.00012 0.00605 -2.98551 D42 -3.01564 -0.00007 0.00958 0.01477 0.02431 -2.99133 D43 0.15465 -0.00010 0.01278 0.00385 0.01658 0.17123 D44 -3.12351 -0.00019 0.00328 -0.00306 0.00023 -3.12329 D45 0.01529 -0.00012 0.00303 0.00026 0.00330 0.01860 D46 0.01299 -0.00015 -0.00420 -0.00718 -0.01139 0.00161 D47 -3.13138 -0.00008 -0.00444 -0.00386 -0.00831 -3.13970 D48 -3.13105 0.00012 0.00912 -0.00413 0.00499 -3.12606 D49 0.00981 0.00033 0.00278 0.00963 0.01241 0.02223 D50 -0.02089 0.00016 0.00563 0.00785 0.01348 -0.00741 D51 3.11998 0.00037 -0.00070 0.02161 0.02091 3.14088 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.060107 0.001800 NO RMS Displacement 0.014936 0.001200 NO Predicted change in Energy=-1.135712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232141 -1.036310 -0.254353 2 6 0 1.235266 -1.238184 -0.250850 3 6 0 0.426841 1.274157 -0.176615 4 6 0 -0.664976 0.238962 -0.230156 5 1 0 -0.878603 -1.905635 -0.263377 6 1 0 -1.696190 0.554352 -0.237741 7 1 0 0.087337 2.320385 -0.090523 8 1 0 1.552949 -2.294395 -0.265295 9 16 0 1.829110 -0.410079 1.403058 10 8 0 2.645962 -1.450506 1.939745 11 8 0 1.169290 1.015618 1.055754 12 6 0 1.406708 1.006573 -1.314017 13 6 0 1.928773 -0.384705 -1.274173 14 6 0 1.718859 1.928306 -2.225391 15 6 0 2.924175 -0.842657 -2.038863 16 1 0 2.399124 1.747481 -3.046400 17 1 0 1.318234 2.932290 -2.219005 18 1 0 3.442093 -0.238588 -2.768909 19 1 0 3.289361 -1.858467 -1.993756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481231 0.000000 3 C 2.403863 2.640249 0.000000 4 C 1.346941 2.406929 1.505510 0.000000 5 H 1.083384 2.216774 3.438428 2.155466 0.000000 6 H 2.161926 3.436101 2.242569 1.078392 2.592420 7 H 3.375841 3.742573 1.103299 2.217609 4.338451 8 H 2.183905 1.103047 3.743066 3.367243 2.462434 9 S 2.718074 1.942632 2.701550 3.051083 3.513602 10 O 3.642677 2.614163 4.102104 4.304078 4.181321 11 O 2.809056 2.605991 1.461782 2.370927 3.803642 12 C 2.825258 2.489709 1.524934 2.460865 3.848044 13 C 2.476725 1.502188 2.492440 2.864693 3.349074 14 C 4.059598 3.762889 2.508926 3.538011 5.029455 15 C 3.631020 2.491154 3.766370 4.162130 4.329364 16 H 4.740102 4.252512 3.514200 4.426688 5.642160 17 H 4.691833 4.612306 2.777651 3.891357 5.661810 18 H 4.523201 3.494267 4.254425 4.851942 5.265468 19 H 4.012784 2.764377 4.616205 4.811058 4.513132 6 7 8 9 10 6 H 0.000000 7 H 2.514261 0.000000 8 H 4.321229 4.845075 0.000000 9 S 4.006255 3.566509 2.531859 0.000000 10 O 5.255015 4.988804 2.601736 1.427504 0.000000 11 O 3.177557 2.046213 3.584488 1.608911 3.007286 12 C 3.315245 2.227954 3.466640 3.093189 4.261449 13 C 3.885405 3.479860 2.192258 2.679205 3.461150 14 C 4.183428 2.715374 4.658402 4.318083 5.442816 15 C 5.152033 4.674239 2.670833 3.637734 4.034377 16 H 5.107222 3.796023 4.978686 4.977715 5.928717 17 H 4.320503 2.533767 5.584828 4.954973 6.186029 18 H 5.782518 4.997648 3.750105 4.476207 4.926864 19 H 5.810422 5.598041 2.488521 3.970957 4.006597 11 12 13 14 15 11 O 0.000000 12 C 2.381651 0.000000 13 C 2.822460 1.486537 0.000000 14 C 3.449774 1.333280 2.509761 0.000000 15 C 4.013660 2.499552 1.336150 3.027510 0.000000 16 H 4.344627 2.129550 2.812158 1.081440 2.828360 17 H 3.797349 2.129605 3.502559 1.080983 4.106303 18 H 4.622415 2.794625 2.132070 2.821414 1.079864 19 H 4.696230 3.494979 2.130956 4.106066 1.080401 16 17 18 19 16 H 0.000000 17 H 1.804627 0.000000 18 H 2.260366 3.855858 0.000000 19 H 3.860498 5.185309 1.802276 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 -0.243574 -0.783553 1.719347 2 6 0 -0.508647 0.482021 0.996778 3 6 0 0.831080 -1.347438 -0.355673 4 6 0 0.450267 -1.724978 1.051098 5 1 0 -0.622551 -0.898078 2.727802 6 1 0 0.731792 -2.692080 1.436308 7 1 0 1.342665 -2.132849 -0.937635 8 1 0 -1.083684 1.226924 1.572248 9 16 0 -1.535690 -0.060992 -0.560186 10 8 0 -2.621381 0.863541 -0.494747 11 8 0 -0.424911 -1.109866 -1.064793 12 6 0 1.547658 -0.001805 -0.320859 13 6 0 0.729412 1.039603 0.354222 14 6 0 2.767507 0.176096 -0.828752 15 6 0 1.029628 2.341365 0.378395 16 1 0 3.294090 1.120121 -0.796509 17 1 0 3.330826 -0.608080 -1.314822 18 1 0 1.907880 2.759893 -0.090232 19 1 0 0.420372 3.082756 0.874796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5123792 1.0210981 0.8655052 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 350.4155697373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003170 -0.001892 -0.005446 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987166527409E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 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 -0.000376631 0.000975390 -0.000145921 2 6 -0.000003691 -0.001145992 -0.000673123 3 6 0.000336174 -0.000263231 0.000242075 4 6 0.000125143 -0.000551486 -0.001889756 5 1 -0.000011103 -0.000337176 0.000248367 6 1 -0.000057233 0.000275676 0.000898523 7 1 -0.000069225 0.000040035 -0.000094207 8 1 -0.000085010 0.000234201 0.000318968 9 16 -0.002044224 -0.003217426 0.002894973 10 8 0.001218538 0.002265021 -0.001626303 11 8 0.000817046 0.001425109 0.000158352 12 6 0.000391675 -0.000078633 -0.000591165 13 6 -0.000823994 0.000549219 0.000657150 14 6 -0.000049897 0.000115256 0.000329721 15 6 0.000195731 -0.000291335 -0.000618437 16 1 0.000036734 0.000139882 0.000011285 17 1 0.000034024 -0.000132689 -0.000139980 18 1 0.000197949 -0.000000464 0.000022756 19 1 0.000167992 -0.000001357 -0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217426 RMS 0.000896662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564996 RMS 0.000362014 Search for a local minimum. Step number 11 out of a maximum of 114 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 10 11 DE= -1.51D-04 DEPred=-1.14D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.4908D-01 Trust test= 1.33D+00 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00311 0.00590 0.00760 0.01038 0.01098 Eigenvalues --- 0.01621 0.02001 0.02197 0.02695 0.02720 Eigenvalues --- 0.02876 0.03018 0.04680 0.04991 0.07614 Eigenvalues --- 0.07891 0.08067 0.10818 0.11988 0.13687 Eigenvalues --- 0.14687 0.15944 0.16000 0.16004 0.16009 Eigenvalues --- 0.16032 0.18745 0.19015 0.20799 0.24481 Eigenvalues --- 0.25133 0.25883 0.27295 0.28010 0.28208 Eigenvalues --- 0.29417 0.30591 0.31030 0.31424 0.31566 Eigenvalues --- 0.31624 0.36840 0.37221 0.37230 0.37256 Eigenvalues --- 0.37966 0.54590 0.55162 0.58215 0.73524 Eigenvalues --- 0.85981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.12918845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06709 0.77264 -0.48003 -0.35970 Iteration 1 RMS(Cart)= 0.01675739 RMS(Int)= 0.00042194 Iteration 2 RMS(Cart)= 0.00030277 RMS(Int)= 0.00026023 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00026023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79912 0.00034 -0.00156 0.00313 0.00164 2.80076 R2 2.54535 -0.00009 0.00059 -0.00041 0.00007 2.54542 R3 2.04730 0.00028 -0.00112 0.00030 -0.00082 2.04648 R4 2.08446 -0.00025 0.00051 -0.00080 -0.00029 2.08417 R5 3.67104 0.00058 -0.00605 -0.00117 -0.00701 3.66403 R6 2.83872 0.00024 0.00048 0.00299 0.00346 2.84218 R7 2.84500 0.00022 -0.00015 0.00064 0.00031 2.84531 R8 2.08493 0.00005 -0.00107 -0.00092 -0.00198 2.08295 R9 2.76237 0.00051 0.00066 0.00197 0.00251 2.76488 R10 2.88171 0.00025 -0.00048 0.00069 0.00021 2.88192 R11 2.03787 0.00013 -0.00082 -0.00035 -0.00117 2.03670 R12 2.69759 -0.00156 0.00392 -0.00056 0.00336 2.70095 R13 3.04040 0.00059 -0.01088 -0.00626 -0.01706 3.02334 R14 2.80915 -0.00010 0.00151 -0.00071 0.00079 2.80993 R15 2.51953 -0.00005 0.00059 -0.00127 -0.00068 2.51885 R16 2.52496 0.00086 -0.00175 0.00124 -0.00050 2.52445 R17 2.04363 -0.00001 0.00010 0.00004 0.00014 2.04376 R18 2.04276 -0.00014 0.00020 -0.00055 -0.00036 2.04241 R19 2.04065 0.00008 -0.00017 0.00044 0.00027 2.04091 R20 2.04166 0.00006 -0.00005 0.00042 0.00036 2.04202 A1 2.03459 -0.00006 -0.00006 -0.00025 -0.00039 2.03419 A2 2.07350 -0.00017 0.00130 -0.00147 -0.00052 2.07298 A3 2.17502 0.00023 -0.00048 0.00180 0.00098 2.17599 A4 1.99960 0.00022 -0.00279 0.00100 -0.00196 1.99764 A5 1.82013 0.00002 0.00444 0.00222 0.00687 1.82700 A6 1.95877 -0.00019 -0.00157 -0.00122 -0.00278 1.95598 A7 1.90847 -0.00012 0.00171 -0.00242 -0.00082 1.90765 A8 1.98466 0.00010 -0.00119 0.00154 0.00040 1.98506 A9 1.76874 -0.00008 0.00070 -0.00149 -0.00083 1.76792 A10 2.01712 0.00001 0.00269 0.00143 0.00412 2.02124 A11 1.85117 0.00027 -0.00029 0.00415 0.00385 1.85502 A12 1.89528 -0.00016 -0.00469 -0.00370 -0.00841 1.88687 A13 1.83198 -0.00025 -0.00255 -0.00280 -0.00532 1.82665 A14 2.00681 -0.00002 0.00414 0.00237 0.00655 2.01336 A15 1.84566 0.00019 0.00033 -0.00136 -0.00108 1.84458 A16 2.00271 0.00016 -0.00093 -0.00048 -0.00153 2.00118 A17 2.19452 0.00020 -0.00126 0.00218 0.00091 2.19543 A18 2.08592 -0.00036 0.00231 -0.00184 0.00045 2.08637 A19 1.75617 0.00104 -0.00418 -0.00102 -0.00652 1.74966 A20 1.63944 0.00020 -0.00307 -0.00174 -0.00524 1.63420 A21 2.86384 -0.00150 0.00348 -0.00684 -0.00525 2.85859 A22 2.14958 -0.00045 0.00763 0.00437 0.01231 2.16189 A23 1.94970 -0.00013 -0.00076 -0.00150 -0.00245 1.94725 A24 2.14002 -0.00015 0.00162 0.00060 0.00220 2.14222 A25 2.19337 0.00028 -0.00085 0.00087 0.00001 2.19337 A26 1.96912 0.00025 -0.00138 0.00100 -0.00053 1.96859 A27 2.14013 -0.00007 0.00008 -0.00036 -0.00020 2.13992 A28 2.17374 -0.00018 0.00118 -0.00053 0.00072 2.17446 A29 2.15390 0.00010 -0.00103 0.00027 -0.00076 2.15314 A30 2.15469 0.00006 -0.00024 0.00051 0.00027 2.15496 A31 1.97459 -0.00015 0.00126 -0.00077 0.00049 1.97508 A32 2.15614 0.00007 -0.00048 0.00052 0.00004 2.15618 A33 2.15336 0.00008 -0.00095 0.00045 -0.00050 2.15285 A34 1.97367 -0.00015 0.00148 -0.00100 0.00047 1.97414 D1 3.13580 0.00000 0.00214 0.00465 0.00671 -3.14067 D2 1.05027 0.00001 -0.00141 0.00559 0.00420 1.05447 D3 -0.84972 0.00017 -0.00390 0.00666 0.00273 -0.84699 D4 0.00728 0.00007 -0.01102 -0.00159 -0.01259 -0.00531 D5 -2.07825 0.00009 -0.01458 -0.00064 -0.01510 -2.09336 D6 2.30494 0.00024 -0.01706 0.00043 -0.01657 2.28837 D7 -0.01926 -0.00017 0.00144 -0.01083 -0.00941 -0.02866 D8 3.13163 0.00029 -0.00261 0.00605 0.00344 3.13507 D9 3.10842 -0.00026 0.01529 -0.00422 0.01115 3.11957 D10 -0.02388 0.00021 0.01124 0.01266 0.02400 0.00012 D11 2.28186 0.00097 0.01212 0.02498 0.03657 2.31843 D12 -0.97257 0.00004 0.00067 0.00172 0.00251 -0.97006 D13 0.13570 0.00076 0.01197 0.02379 0.03531 0.17101 D14 -3.11872 -0.00017 0.00052 0.00052 0.00125 -3.11747 D15 -1.96463 0.00074 0.01222 0.02386 0.03564 -1.92899 D16 1.06413 -0.00019 0.00077 0.00060 0.00158 1.06571 D17 0.75345 -0.00002 -0.00206 -0.00111 -0.00313 0.75032 D18 -2.40864 -0.00006 -0.00833 0.00474 -0.00354 -2.41218 D19 3.05859 0.00021 -0.00882 0.00063 -0.00824 3.05034 D20 -0.10350 0.00018 -0.01510 0.00648 -0.00866 -0.11216 D21 -1.17902 0.00007 -0.00691 -0.00242 -0.00952 -1.18854 D22 1.94207 0.00004 -0.01319 0.00342 -0.00993 1.93214 D23 -3.07540 0.00007 0.00851 0.01277 0.02127 -3.05413 D24 0.05753 -0.00036 0.01222 -0.00295 0.00929 0.06682 D25 -1.05379 -0.00005 0.00664 0.01287 0.01955 -1.03425 D26 2.07913 -0.00048 0.01035 -0.00285 0.00757 2.08670 D27 0.92291 0.00023 0.00470 0.01164 0.01633 0.93924 D28 -2.22735 -0.00020 0.00842 -0.00408 0.00435 -2.22300 D29 0.96876 -0.00010 -0.00331 -0.00252 -0.00579 0.96297 D30 3.11228 -0.00008 -0.00166 -0.00022 -0.00184 3.11044 D31 -1.04201 -0.00013 0.00197 0.00043 0.00250 -1.03950 D32 -0.95890 -0.00005 -0.01000 -0.00599 -0.01599 -0.97490 D33 2.16809 -0.00003 -0.02049 -0.00758 -0.02812 2.13997 D34 3.03381 0.00009 -0.01304 -0.00663 -0.01964 3.01418 D35 -0.12238 0.00011 -0.02352 -0.00822 -0.03176 -0.15414 D36 1.02143 0.00028 -0.01233 -0.00357 -0.01589 1.00554 D37 -2.13476 0.00030 -0.02282 -0.00516 -0.02802 -2.16278 D38 0.00489 0.00003 0.00077 -0.00115 -0.00053 0.00436 D39 2.73103 -0.00117 -0.04563 -0.08122 -0.12700 2.60402 D40 0.13512 0.00002 0.00855 0.00159 0.01007 0.14520 D41 -2.98551 0.00005 0.01498 -0.00440 0.01051 -2.97500 D42 -2.99133 0.00000 0.01944 0.00324 0.02261 -2.96872 D43 0.17123 0.00004 0.02587 -0.00274 0.02304 0.19427 D44 -3.12329 -0.00007 0.00260 -0.00573 -0.00309 -3.12638 D45 0.01860 -0.00009 0.00276 -0.00424 -0.00145 0.01715 D46 0.00161 -0.00006 -0.00939 -0.00757 -0.01699 -0.01538 D47 -3.13970 -0.00007 -0.00923 -0.00608 -0.01534 3.12815 D48 -3.12606 0.00014 0.02059 0.00252 0.02312 -3.10295 D49 0.02223 -0.00008 0.01017 0.01077 0.02094 0.04316 D50 -0.00741 0.00011 0.01356 0.00909 0.02264 0.01523 D51 3.14088 -0.00011 0.00314 0.01733 0.02046 -3.12185 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.060004 0.001800 NO RMS Displacement 0.016803 0.001200 NO Predicted change in Energy=-1.329554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236930 -1.030080 -0.257491 2 6 0 1.230643 -1.236705 -0.244910 3 6 0 0.431091 1.276369 -0.169327 4 6 0 -0.665350 0.246819 -0.239264 5 1 0 -0.885184 -1.897097 -0.286217 6 1 0 -1.694546 0.566540 -0.250643 7 1 0 0.100801 2.322960 -0.066811 8 1 0 1.542997 -2.294315 -0.261403 9 16 0 1.827972 -0.417774 1.407958 10 8 0 2.677449 -1.451175 1.911262 11 8 0 1.174908 1.000715 1.060081 12 6 0 1.406665 1.008181 -1.310418 13 6 0 1.930328 -0.382814 -1.266371 14 6 0 1.704093 1.921781 -2.234293 15 6 0 2.930719 -0.840841 -2.024006 16 1 0 2.383737 1.738120 -3.055280 17 1 0 1.292531 2.921139 -2.238509 18 1 0 3.466323 -0.231779 -2.737156 19 1 0 3.283924 -1.861446 -1.988069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482101 0.000000 3 C 2.402859 2.638284 0.000000 4 C 1.346976 2.407419 1.505672 0.000000 5 H 1.082948 2.216877 3.437605 2.155668 0.000000 6 H 2.161917 3.436344 2.242499 1.077773 2.593422 7 H 3.375396 3.738915 1.102249 2.219705 4.339261 8 H 2.183219 1.102894 3.740935 3.366697 2.460581 9 S 2.722583 1.938923 2.703559 3.061320 3.524179 10 O 3.657104 2.605440 4.100545 4.322296 4.209526 11 O 2.802393 2.590783 1.463110 2.375543 3.801816 12 C 2.822156 2.491146 1.525044 2.453628 3.839557 13 C 2.476651 1.504019 2.490804 2.861631 3.343779 14 C 4.048308 3.762690 2.510214 3.521349 5.008311 15 C 3.631857 2.492419 3.764380 4.159330 4.323968 16 H 4.728472 4.251752 3.514935 4.410313 5.618572 17 H 4.677158 4.611500 2.780083 3.870693 5.636424 18 H 4.527704 3.495631 4.252164 4.851726 5.264599 19 H 4.010297 2.764935 4.614365 4.806232 4.503224 6 7 8 9 10 6 H 0.000000 7 H 2.518348 0.000000 8 H 4.320450 4.841180 0.000000 9 S 4.015964 3.559451 2.527723 0.000000 10 O 5.278195 4.979556 2.591975 1.429280 0.000000 11 O 3.184379 2.042528 3.569178 1.599883 2.998984 12 C 3.306914 2.231700 3.467780 3.098455 4.247652 13 C 3.882356 3.479558 2.194043 2.676516 3.434667 14 C 4.162005 2.725705 4.657651 4.330688 5.432299 15 C 5.149623 4.674258 2.673038 3.629520 3.990362 16 H 5.086352 3.805888 4.977260 4.987710 5.909687 17 H 4.291663 2.548394 5.583246 4.973104 6.185121 18 H 5.783998 4.998418 3.752678 4.461027 4.870014 19 H 5.805077 5.597567 2.489895 3.966987 3.967482 11 12 13 14 15 11 O 0.000000 12 C 2.381813 0.000000 13 C 2.810194 1.486953 0.000000 14 C 3.461401 1.332918 2.509823 0.000000 15 C 3.998224 2.500166 1.335883 3.030002 0.000000 16 H 4.352152 2.128855 2.811429 1.081512 2.830857 17 H 3.818711 2.129269 3.502562 1.080794 4.108790 18 H 4.603112 2.795581 2.131971 2.827747 1.080005 19 H 4.683069 3.495436 2.130592 4.107225 1.080593 16 17 18 19 16 H 0.000000 17 H 1.804821 0.000000 18 H 2.270176 3.861983 0.000000 19 H 3.860849 5.186664 1.802836 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 -0.218372 -0.811715 1.711791 2 6 0 -0.514498 0.455632 1.002733 3 6 0 0.844731 -1.334518 -0.378716 4 6 0 0.491884 -1.731170 1.030260 5 1 0 -0.573961 -0.936369 2.727072 6 1 0 0.793988 -2.696660 1.401957 7 1 0 1.350744 -2.105879 -0.981963 8 1 0 -1.096494 1.183556 1.592463 9 16 0 -1.543677 -0.079496 -0.550925 10 8 0 -2.614503 0.864811 -0.484166 11 8 0 -0.423858 -1.098282 -1.068328 12 6 0 1.545226 0.019207 -0.328762 13 6 0 0.710930 1.041447 0.356806 14 6 0 2.768496 0.216454 -0.820062 15 6 0 0.985833 2.348381 0.387378 16 1 0 3.280068 1.168392 -0.777895 17 1 0 3.349083 -0.557208 -1.302226 18 1 0 1.842531 2.789533 -0.100334 19 1 0 0.374377 3.072046 0.907101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5139806 1.0242433 0.8658833 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 350.5804958316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005209 -0.001830 -0.006056 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999108557852E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9997 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 0.000024174 0.001150898 -0.001616934 2 6 -0.000653277 -0.001391088 -0.002198238 3 6 0.001133876 -0.001020881 -0.000439328 4 6 0.000457704 -0.000594128 0.000256379 5 1 -0.000164588 -0.000451840 0.000839503 6 1 -0.000319002 0.000355857 0.000531070 7 1 -0.000260554 0.000339486 -0.000530027 8 1 0.000083871 0.000125989 0.000161439 9 16 -0.001749390 -0.007179335 0.003731915 10 8 0.001583526 0.003376492 -0.001670363 11 8 -0.000472217 0.005149547 0.000366396 12 6 0.000339789 -0.000311393 -0.000284908 13 6 -0.000969492 0.000288769 0.001379727 14 6 0.000296738 0.000349180 0.000329604 15 6 0.000348939 -0.000289325 -0.000676684 16 1 -0.000145751 0.000117274 -0.000138789 17 1 0.000160799 0.000000986 -0.000036337 18 1 -0.000155600 -0.000181201 -0.000287762 19 1 0.000460452 0.000164714 0.000283337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007179335 RMS 0.001528039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369120 RMS 0.000681099 Search for a local minimum. Step number 12 out of a maximum of 114 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 10 11 12 DE= -1.19D-04 DEPred=-1.33D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 4.0363D+00 5.3026D-01 Trust test= 8.98D-01 RLast= 1.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00580 0.00759 0.01033 0.01295 Eigenvalues --- 0.01646 0.01961 0.02298 0.02696 0.02732 Eigenvalues --- 0.02839 0.03003 0.04633 0.05033 0.07587 Eigenvalues --- 0.07941 0.08378 0.10505 0.11920 0.13650 Eigenvalues --- 0.14663 0.15933 0.16000 0.16004 0.16009 Eigenvalues --- 0.16030 0.18597 0.19590 0.20832 0.24783 Eigenvalues --- 0.25148 0.26538 0.27308 0.28184 0.28276 Eigenvalues --- 0.29479 0.30727 0.31320 0.31507 0.31560 Eigenvalues --- 0.32065 0.37173 0.37212 0.37230 0.37262 Eigenvalues --- 0.41391 0.54799 0.56363 0.62894 0.74185 Eigenvalues --- 0.84578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.01111875D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88516 0.28820 0.18615 -0.20960 -0.14991 Iteration 1 RMS(Cart)= 0.01161417 RMS(Int)= 0.00055755 Iteration 2 RMS(Cart)= 0.00035234 RMS(Int)= 0.00025403 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00025403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80076 0.00019 -0.00077 0.00097 0.00022 2.80098 R2 2.54542 0.00024 0.00058 -0.00016 0.00032 2.54573 R3 2.04648 0.00044 -0.00050 0.00011 -0.00038 2.04610 R4 2.08417 -0.00010 -0.00012 -0.00161 -0.00173 2.08244 R5 3.66403 0.00107 -0.00177 0.00009 -0.00140 3.66264 R6 2.84218 -0.00018 -0.00002 0.00120 0.00118 2.84336 R7 2.84531 0.00032 -0.00006 0.00030 0.00014 2.84545 R8 2.08295 0.00035 -0.00054 -0.00095 -0.00149 2.08145 R9 2.76488 0.00034 -0.00008 0.00059 0.00036 2.76524 R10 2.88192 0.00018 0.00005 0.00139 0.00135 2.88327 R11 2.03670 0.00040 -0.00037 -0.00033 -0.00070 2.03599 R12 2.70095 -0.00209 0.00131 -0.00102 0.00030 2.70124 R13 3.02334 0.00337 -0.00414 -0.00507 -0.00907 3.01427 R14 2.80993 0.00006 0.00056 -0.00059 -0.00012 2.80981 R15 2.51885 0.00028 0.00023 -0.00052 -0.00029 2.51856 R16 2.52445 0.00098 -0.00092 0.00022 -0.00070 2.52375 R17 2.04376 -0.00001 0.00007 0.00014 0.00020 2.04397 R18 2.04241 -0.00006 0.00007 -0.00049 -0.00043 2.04198 R19 2.04091 0.00001 -0.00004 0.00033 0.00028 2.04120 R20 2.04202 0.00000 -0.00001 0.00026 0.00024 2.04227 A1 2.03419 -0.00004 0.00011 -0.00018 -0.00015 2.03405 A2 2.07298 -0.00012 0.00019 -0.00208 -0.00203 2.07096 A3 2.17599 0.00016 0.00002 0.00228 0.00216 2.17815 A4 1.99764 0.00049 -0.00127 0.00084 -0.00051 1.99713 A5 1.82700 -0.00038 0.00224 0.00396 0.00639 1.83338 A6 1.95598 -0.00014 -0.00086 -0.00296 -0.00383 1.95215 A7 1.90765 -0.00010 0.00057 -0.00225 -0.00182 1.90583 A8 1.98506 -0.00006 -0.00014 0.00137 0.00121 1.98627 A9 1.76792 0.00010 -0.00001 -0.00095 -0.00091 1.76700 A10 2.02124 0.00013 0.00128 0.00135 0.00261 2.02385 A11 1.85502 0.00007 -0.00006 0.00235 0.00218 1.85720 A12 1.88687 -0.00023 -0.00187 -0.00185 -0.00366 1.88320 A13 1.82665 -0.00050 -0.00133 -0.00328 -0.00454 1.82212 A14 2.01336 -0.00008 0.00204 0.00306 0.00508 2.01844 A15 1.84458 0.00069 -0.00031 -0.00198 -0.00230 1.84228 A16 2.00118 0.00041 -0.00042 -0.00004 -0.00054 2.00064 A17 2.19543 0.00008 -0.00019 0.00228 0.00211 2.19754 A18 2.08637 -0.00048 0.00080 -0.00229 -0.00147 2.08490 A19 1.74966 0.00194 -0.00178 -0.00077 -0.00434 1.74531 A20 1.63420 0.00037 -0.00161 -0.00158 -0.00372 1.63049 A21 2.85859 -0.00291 0.00241 -0.01346 -0.01264 2.84595 A22 2.16189 -0.00137 0.00359 0.00378 0.00780 2.16969 A23 1.94725 0.00000 -0.00028 -0.00141 -0.00188 1.94538 A24 2.14222 -0.00029 0.00059 0.00027 0.00086 2.14308 A25 2.19337 0.00028 -0.00029 0.00108 0.00080 2.19418 A26 1.96859 0.00049 -0.00045 0.00120 0.00070 1.96929 A27 2.13992 -0.00012 -0.00016 -0.00102 -0.00116 2.13876 A28 2.17446 -0.00037 0.00058 -0.00012 0.00048 2.17495 A29 2.15314 0.00016 -0.00035 0.00041 0.00006 2.15321 A30 2.15496 0.00003 0.00003 0.00076 0.00079 2.15575 A31 1.97508 -0.00020 0.00032 -0.00117 -0.00085 1.97423 A32 2.15618 0.00007 -0.00013 0.00053 0.00040 2.15658 A33 2.15285 0.00012 -0.00033 0.00034 0.00000 2.15285 A34 1.97414 -0.00019 0.00048 -0.00086 -0.00039 1.97375 D1 -3.14067 0.00011 -0.00043 -0.00235 -0.00278 3.13974 D2 1.05447 0.00021 -0.00194 -0.00270 -0.00455 1.04992 D3 -0.84699 0.00035 -0.00274 -0.00243 -0.00519 -0.85218 D4 -0.00531 0.00026 -0.00431 -0.00032 -0.00459 -0.00991 D5 -2.09336 0.00036 -0.00582 -0.00067 -0.00637 -2.09973 D6 2.28837 0.00050 -0.00662 -0.00040 -0.00701 2.28136 D7 -0.02866 0.00005 0.00242 0.00064 0.00308 -0.02558 D8 3.13507 -0.00013 -0.00584 0.00309 -0.00274 3.13233 D9 3.11957 -0.00010 0.00647 -0.00151 0.00504 3.12462 D10 0.00012 -0.00029 -0.00179 0.00095 -0.00078 -0.00066 D11 2.31843 0.00160 0.00447 0.03201 0.03636 2.35478 D12 -0.97006 -0.00022 0.00013 0.00195 0.00211 -0.96795 D13 0.17101 0.00129 0.00439 0.02990 0.03419 0.20520 D14 -3.11747 -0.00054 0.00004 -0.00016 -0.00006 -3.11753 D15 -1.92899 0.00135 0.00431 0.02980 0.03407 -1.89492 D16 1.06571 -0.00048 -0.00004 -0.00026 -0.00018 1.06553 D17 0.75032 -0.00033 -0.00128 0.00211 0.00089 0.75121 D18 -2.41218 -0.00025 -0.00276 0.00480 0.00209 -2.41009 D19 3.05034 0.00019 -0.00412 0.00178 -0.00236 3.04798 D20 -0.11216 0.00027 -0.00560 0.00447 -0.00116 -0.11331 D21 -1.18854 0.00010 -0.00351 -0.00082 -0.00451 -1.19305 D22 1.93214 0.00019 -0.00499 0.00186 -0.00330 1.92884 D23 -3.05413 -0.00054 0.00287 0.00619 0.00909 -3.04504 D24 0.06682 -0.00036 0.01057 0.00396 0.01455 0.08137 D25 -1.03425 -0.00104 0.00189 0.00446 0.00638 -1.02786 D26 2.08670 -0.00087 0.00958 0.00223 0.01185 2.09855 D27 0.93924 -0.00033 0.00064 0.00246 0.00312 0.94236 D28 -2.22300 -0.00015 0.00833 0.00023 0.00858 -2.21442 D29 0.96297 0.00008 -0.00215 -0.00300 -0.00510 0.95787 D30 3.11044 0.00000 -0.00139 -0.00197 -0.00334 3.10710 D31 -1.03950 0.00000 0.00013 -0.00105 -0.00088 -1.04038 D32 -0.97490 0.00031 -0.00443 -0.00233 -0.00676 -0.98166 D33 2.13997 0.00030 -0.00900 -0.00486 -0.01389 2.12608 D34 3.01418 0.00041 -0.00626 -0.00512 -0.01138 3.00279 D35 -0.15414 0.00040 -0.01083 -0.00765 -0.01851 -0.17265 D36 1.00554 0.00061 -0.00552 -0.00142 -0.00700 0.99854 D37 -2.16278 0.00060 -0.01009 -0.00396 -0.01413 -2.17690 D38 0.00436 0.00009 0.00124 0.00046 0.00158 0.00593 D39 2.60402 -0.00110 -0.01738 -0.09409 -0.11121 2.49281 D40 0.14520 0.00018 0.00441 0.00003 0.00436 0.14956 D41 -2.97500 0.00009 0.00594 -0.00271 0.00315 -2.97185 D42 -2.96872 0.00021 0.00916 0.00267 0.01174 -2.95698 D43 0.19427 0.00011 0.01069 -0.00007 0.01053 0.20479 D44 -3.12638 0.00014 0.00157 -0.00534 -0.00375 -3.13013 D45 0.01715 0.00010 0.00188 -0.00499 -0.00308 0.01407 D46 -0.01538 0.00012 -0.00366 -0.00828 -0.01196 -0.02734 D47 3.12815 0.00008 -0.00334 -0.00793 -0.01129 3.11685 D48 -3.10295 -0.00035 0.00671 0.01057 0.01729 -3.08566 D49 0.04316 -0.00052 0.00361 0.00730 0.01092 0.05408 D50 0.01523 -0.00025 0.00504 0.01360 0.01864 0.03386 D51 -3.12185 -0.00041 0.00194 0.01033 0.01226 -3.10958 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.057554 0.001800 NO RMS Displacement 0.011699 0.001200 NO Predicted change in Energy=-1.021849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240678 -1.027150 -0.263354 2 6 0 1.226494 -1.236596 -0.241018 3 6 0 0.432027 1.277290 -0.164703 4 6 0 -0.666727 0.250683 -0.242774 5 1 0 -0.888395 -1.893922 -0.302201 6 1 0 -1.694078 0.574646 -0.262555 7 1 0 0.107074 2.323587 -0.051227 8 1 0 1.536156 -2.294051 -0.256974 9 16 0 1.825895 -0.421900 1.412327 10 8 0 2.707905 -1.442082 1.886219 11 8 0 1.177336 0.992640 1.061977 12 6 0 1.406792 1.008721 -1.307351 13 6 0 1.929699 -0.382404 -1.260729 14 6 0 1.697242 1.918340 -2.237131 15 6 0 2.931273 -0.842088 -2.015138 16 1 0 2.378709 1.734651 -3.056743 17 1 0 1.278704 2.914495 -2.248568 18 1 0 3.480351 -0.230486 -2.715988 19 1 0 3.276395 -1.865777 -1.984935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482215 0.000000 3 C 2.402645 2.637542 0.000000 4 C 1.347145 2.407549 1.505748 0.000000 5 H 1.082747 2.215531 3.437878 2.156849 0.000000 6 H 2.162897 3.436685 2.241340 1.077401 2.597022 7 H 3.375407 3.736848 1.101458 2.220898 4.340660 8 H 2.182250 1.101978 3.739263 3.365794 2.457763 9 S 2.728545 1.938185 2.705021 3.066740 3.531831 10 O 3.672462 2.600373 4.096448 4.334306 4.233996 11 O 2.801217 2.582578 1.463303 2.377697 3.802693 12 C 2.819371 2.492192 1.525759 2.451005 3.834520 13 C 2.474063 1.504643 2.489755 2.859801 3.338430 14 C 4.040698 3.762937 2.511309 3.513814 4.996280 15 C 3.628259 2.491869 3.763257 4.157046 4.316292 16 H 4.721414 4.252555 3.516056 4.404005 5.606069 17 H 4.667565 4.611350 2.782049 3.860545 5.621880 18 H 4.527266 3.495369 4.251437 4.852480 5.261114 19 H 4.004614 2.763912 4.613301 4.802368 4.491978 6 7 8 9 10 6 H 0.000000 7 H 2.519445 0.000000 8 H 4.320170 4.838098 0.000000 9 S 4.023499 3.554439 2.524968 0.000000 10 O 5.297346 4.969737 2.586914 1.429436 0.000000 11 O 3.189690 2.038653 3.559596 1.595086 2.991637 12 C 3.300820 2.235171 3.468188 3.101446 4.230628 13 C 3.878667 3.479547 2.194719 2.675362 3.410542 14 C 4.147954 2.733320 4.657382 4.337259 5.414415 15 C 5.145149 4.674885 2.673141 3.625732 3.953538 16 H 5.073529 3.813174 4.977855 4.992885 5.884970 17 H 4.272772 2.559335 5.582264 4.983282 6.174046 18 H 5.782930 5.000324 3.752990 4.451611 4.821300 19 H 5.798954 5.597731 2.489518 3.966121 3.935547 11 12 13 14 15 11 O 0.000000 12 C 2.380467 0.000000 13 C 2.802099 1.486888 0.000000 14 C 3.465738 1.332764 2.510144 0.000000 15 C 3.988879 2.500100 1.335512 3.031844 0.000000 16 H 4.354048 2.128843 2.812330 1.081620 2.833700 17 H 3.829296 2.129383 3.502737 1.080569 4.110644 18 H 4.590526 2.796344 2.131989 2.833061 1.080154 19 H 4.675497 3.495322 2.130366 4.108147 1.080722 16 17 18 19 16 H 0.000000 17 H 1.804214 0.000000 18 H 2.278485 3.867381 0.000000 19 H 3.862343 5.187607 1.802834 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 -0.196811 -0.828820 1.709611 2 6 0 -0.518068 0.437170 1.008881 3 6 0 0.853620 -1.326105 -0.393246 4 6 0 0.518592 -1.735747 1.016445 5 1 0 -0.538918 -0.959589 2.728534 6 1 0 0.840952 -2.697559 1.379481 7 1 0 1.355305 -2.088093 -1.010413 8 1 0 -1.105389 1.152628 1.606818 9 16 0 -1.550192 -0.094686 -0.543024 10 8 0 -2.602990 0.870388 -0.483555 11 8 0 -0.422465 -1.092062 -1.070066 12 6 0 1.541589 0.034511 -0.335255 13 6 0 0.697198 1.041896 0.359738 14 6 0 2.764754 0.246085 -0.820398 15 6 0 0.955067 2.351731 0.397537 16 1 0 3.265287 1.203852 -0.775116 17 1 0 3.356769 -0.519651 -1.300810 18 1 0 1.794724 2.809785 -0.104356 19 1 0 0.342325 3.062666 0.933333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5123522 1.0273724 0.8672852 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 350.7146157415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003460 -0.001435 -0.004175 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101405506323E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9997 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 -0.000056989 0.001367332 -0.001224941 2 6 -0.001076636 -0.001103289 -0.002865882 3 6 0.002015002 -0.001706125 -0.000937640 4 6 0.000719347 -0.000709865 0.000255499 5 1 -0.000411132 -0.000375677 0.000928094 6 1 -0.000517964 0.000229162 0.000643457 7 1 -0.000410301 0.000624275 -0.000931472 8 1 0.000291374 -0.000295002 0.000010003 9 16 -0.002684736 -0.009267099 0.003484686 10 8 0.002571530 0.003541332 -0.001386200 11 8 -0.000992660 0.007472220 0.001089166 12 6 -0.000133300 -0.000120470 -0.000022530 13 6 -0.000883787 0.000154967 0.001637500 14 6 0.000532954 0.000367885 0.000313524 15 6 0.001033043 -0.000248783 -0.000768066 16 1 -0.000272699 0.000022256 -0.000190439 17 1 0.000209070 0.000127591 0.000117406 18 1 -0.000497870 -0.000304153 -0.000579098 19 1 0.000565752 0.000223444 0.000426932 ------------------------------------------------------------------- Cartesian Forces: Max 0.009267099 RMS 0.001955128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004984470 RMS 0.000935171 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.49D-04 DEPred=-1.02D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2248D-01 Trust test= 1.46D+00 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00581 0.00637 0.01026 0.01261 Eigenvalues --- 0.01626 0.01954 0.02309 0.02691 0.02724 Eigenvalues --- 0.02800 0.03044 0.04605 0.05065 0.07531 Eigenvalues --- 0.07933 0.08398 0.10054 0.11852 0.13571 Eigenvalues --- 0.15015 0.15904 0.16000 0.16004 0.16008 Eigenvalues --- 0.16032 0.18541 0.20140 0.22007 0.24780 Eigenvalues --- 0.25229 0.26833 0.27478 0.27707 0.28233 Eigenvalues --- 0.29472 0.30694 0.31302 0.31522 0.31552 Eigenvalues --- 0.32033 0.37196 0.37218 0.37231 0.37266 Eigenvalues --- 0.45384 0.54757 0.56449 0.73298 0.78830 Eigenvalues --- 1.10041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.56478651D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.71128 0.00000 0.00089 0.00396 0.28387 Iteration 1 RMS(Cart)= 0.09912790 RMS(Int)= 0.13527012 Iteration 2 RMS(Cart)= 0.03708395 RMS(Int)= 0.10520170 Iteration 3 RMS(Cart)= 0.03196731 RMS(Int)= 0.08024888 Iteration 4 RMS(Cart)= 0.02171490 RMS(Int)= 0.06210183 Iteration 5 RMS(Cart)= 0.01621913 RMS(Int)= 0.04974987 Iteration 6 RMS(Cart)= 0.01226150 RMS(Int)= 0.04176983 Iteration 7 RMS(Cart)= 0.00935761 RMS(Int)= 0.03714381 Iteration 8 RMS(Cart)= 0.00717221 RMS(Int)= 0.03490963 Iteration 9 RMS(Cart)= 0.00746301 RMS(Int)= 0.03418355 Iteration 10 RMS(Cart)= 0.00396381 RMS(Int)= 0.03429118 Iteration 11 RMS(Cart)= 0.00139836 RMS(Int)= 0.03437452 Iteration 12 RMS(Cart)= 0.00047972 RMS(Int)= 0.03440839 Iteration 13 RMS(Cart)= 0.00016613 RMS(Int)= 0.03442052 Iteration 14 RMS(Cart)= 0.00005724 RMS(Int)= 0.03442478 Iteration 15 RMS(Cart)= 0.00001974 RMS(Int)= 0.03442625 Iteration 16 RMS(Cart)= 0.00000680 RMS(Int)= 0.03442676 Iteration 17 RMS(Cart)= 0.00000235 RMS(Int)= 0.03442694 Iteration 18 RMS(Cart)= 0.00000081 RMS(Int)= 0.03442700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80098 0.00038 0.00019 0.00312 -0.00239 2.79859 R2 2.54573 0.00015 -0.00181 0.00518 -0.01581 2.52992 R3 2.04610 0.00051 0.00079 -0.00543 -0.00464 2.04145 R4 2.08244 0.00036 0.00219 -0.02026 -0.01807 2.06436 R5 3.66264 0.00107 0.00150 -0.02091 0.00519 3.66783 R6 2.84336 -0.00001 -0.00138 0.01761 0.02031 2.86368 R7 2.84545 0.00052 -0.00030 0.00219 -0.00915 2.83630 R8 2.08145 0.00062 0.00200 -0.01898 -0.01699 2.06447 R9 2.76524 0.00058 -0.00012 0.00774 -0.00342 2.76183 R10 2.88327 -0.00017 -0.00132 0.01299 0.00725 2.89052 R11 2.03599 0.00055 0.00101 -0.00888 -0.00787 2.02812 R12 2.70124 -0.00140 -0.00091 0.00826 0.00735 2.70860 R13 3.01427 0.00498 0.01127 -0.11743 -0.09447 2.91980 R14 2.80981 0.00026 -0.00035 -0.00125 -0.00052 2.80929 R15 2.51856 0.00029 0.00036 -0.00317 -0.00281 2.51575 R16 2.52375 0.00146 0.00178 -0.00883 -0.00706 2.51669 R17 2.04397 -0.00003 -0.00025 0.00275 0.00249 2.04646 R18 2.04198 0.00004 0.00036 -0.00494 -0.00459 2.03739 R19 2.04120 -0.00005 -0.00029 0.00331 0.00302 2.04421 R20 2.04227 -0.00002 -0.00026 0.00304 0.00278 2.04505 A1 2.03405 -0.00011 -0.00029 -0.00357 -0.00292 2.03112 A2 2.07096 0.00016 0.00214 -0.02268 -0.02121 2.04974 A3 2.17815 -0.00005 -0.00233 0.02569 0.02253 2.20068 A4 1.99713 0.00072 0.00187 -0.00532 -0.01419 1.98294 A5 1.83338 -0.00074 -0.00694 0.07739 0.10065 1.93403 A6 1.95215 -0.00005 0.00327 -0.04362 -0.04060 1.91155 A7 1.90583 -0.00010 0.00117 -0.02148 -0.03210 1.87374 A8 1.98627 -0.00025 -0.00170 0.01058 0.01359 1.99986 A9 1.76700 0.00031 0.00170 -0.01113 -0.02015 1.74685 A10 2.02385 0.00019 -0.00398 0.03393 0.01878 2.04262 A11 1.85720 -0.00010 -0.00356 0.03020 0.01914 1.87634 A12 1.88320 -0.00027 0.00613 -0.05115 -0.03577 1.84743 A13 1.82212 -0.00062 0.00571 -0.05790 -0.04419 1.77793 A14 2.01844 -0.00023 -0.00694 0.06430 0.06130 2.07974 A15 1.84228 0.00116 0.00340 -0.02650 -0.02677 1.81551 A16 2.00064 0.00065 0.00124 -0.00765 -0.01158 1.98906 A17 2.19754 -0.00022 -0.00231 0.02453 0.02474 2.22228 A18 2.08490 -0.00043 0.00079 -0.01625 -0.01312 2.07178 A19 1.74531 0.00237 0.00550 -0.06105 -0.33049 1.41482 A20 1.63049 0.00066 0.00585 -0.04965 -0.08715 1.54334 A21 2.84595 -0.00406 0.00292 -0.21007 -0.29077 2.55518 A22 2.16969 -0.00217 -0.01176 0.10210 0.12881 2.29850 A23 1.94538 0.00019 0.00204 -0.02461 -0.03288 1.91250 A24 2.14308 -0.00037 -0.00129 0.01160 0.01276 2.15584 A25 2.19418 0.00018 -0.00060 0.00987 0.01340 2.20758 A26 1.96929 0.00044 -0.00076 0.00963 0.00565 1.97494 A27 2.13876 0.00008 0.00156 -0.01483 -0.01176 2.12701 A28 2.17495 -0.00052 -0.00083 0.00557 0.00629 2.18124 A29 2.15321 0.00015 0.00014 -0.00018 -0.00005 2.15316 A30 2.15575 -0.00004 -0.00095 0.00968 0.00871 2.16447 A31 1.97423 -0.00011 0.00080 -0.00953 -0.00875 1.96548 A32 2.15658 0.00005 -0.00040 0.00475 0.00407 2.16065 A33 2.15285 0.00012 0.00015 -0.00091 -0.00103 2.15182 A34 1.97375 -0.00017 0.00024 -0.00391 -0.00393 1.96981 D1 3.13974 0.00039 -0.00146 -0.00235 -0.00548 3.13425 D2 1.04992 0.00060 0.00073 -0.02511 -0.02688 1.02304 D3 -0.85218 0.00065 0.00103 -0.03379 -0.03567 -0.88785 D4 -0.00991 0.00031 0.01801 -0.07452 -0.05507 -0.06497 D5 -2.09973 0.00052 0.02020 -0.09728 -0.07646 -2.17619 D6 2.28136 0.00057 0.02050 -0.10595 -0.08526 2.19611 D7 -0.02558 -0.00005 0.00245 -0.00730 -0.00488 -0.03046 D8 3.13233 -0.00039 0.01218 -0.05230 -0.03397 3.09837 D9 3.12462 0.00003 -0.01818 0.07008 0.04981 -3.10875 D10 -0.00066 -0.00031 -0.00845 0.02508 0.02073 0.02008 D11 2.35478 0.00227 -0.03028 0.52149 0.44043 2.79522 D12 -0.96795 -0.00049 -0.00176 0.03207 0.06261 -0.90534 D13 0.20520 0.00190 -0.02906 0.49385 0.41541 0.62061 D14 -3.11753 -0.00086 -0.00054 0.00442 0.03758 -3.07995 D15 -1.89492 0.00207 -0.02852 0.49685 0.42308 -1.47184 D16 1.06553 -0.00068 0.00001 0.00742 0.04526 1.11079 D17 0.75121 -0.00057 0.00208 0.01491 0.02315 0.77436 D18 -2.41009 -0.00040 0.00031 0.03481 0.04159 -2.36850 D19 3.04798 0.00019 0.00629 -0.02416 -0.02180 3.02619 D20 -0.11331 0.00035 0.00453 -0.00426 -0.00335 -0.11667 D21 -1.19305 0.00014 0.00792 -0.05144 -0.06565 -1.25870 D22 1.92884 0.00030 0.00615 -0.03154 -0.04720 1.88163 D23 -3.04504 -0.00084 -0.01606 0.14473 0.14101 -2.90403 D24 0.08137 -0.00053 -0.02521 0.18700 0.16776 0.24914 D25 -1.02786 -0.00158 -0.01357 0.11219 0.10947 -0.91840 D26 2.09855 -0.00126 -0.02272 0.15446 0.13622 2.23477 D27 0.94236 -0.00042 -0.00859 0.07285 0.07150 1.01386 D28 -2.21442 -0.00011 -0.01774 0.11511 0.09825 -2.11616 D29 0.95787 0.00024 0.00742 -0.05200 -0.00634 0.95153 D30 3.10710 0.00009 0.00397 -0.02778 0.00152 3.10862 D31 -1.04038 0.00008 0.00054 0.00453 0.03785 -1.00253 D32 -0.98166 0.00047 0.01124 -0.08409 -0.07047 -1.05213 D33 2.12608 0.00045 0.02318 -0.18031 -0.15849 1.96759 D34 3.00279 0.00065 0.01711 -0.13944 -0.11719 2.88561 D35 -0.17265 0.00064 0.02904 -0.23566 -0.20521 -0.37786 D36 0.99854 0.00077 0.01161 -0.08486 -0.07577 0.92277 D37 -2.17690 0.00076 0.02355 -0.18108 -0.16379 -2.34069 D38 0.00593 0.00011 -0.00224 -0.00037 -0.05420 -0.04826 D39 2.49281 -0.00088 0.10287 -1.53057 -1.29830 1.19451 D40 0.14956 0.00031 -0.00799 0.04175 0.02328 0.17284 D41 -2.97185 0.00013 -0.00622 0.02163 0.00440 -2.96745 D42 -2.95698 0.00033 -0.02035 0.14137 0.11463 -2.84236 D43 0.20479 0.00016 -0.01858 0.12126 0.09575 0.30054 D44 -3.13013 0.00027 -0.00090 -0.04603 -0.04351 3.10954 D45 0.01407 0.00024 -0.00218 -0.03222 -0.03098 -0.01691 D46 -0.02734 0.00025 0.01276 -0.15700 -0.14766 -0.17500 D47 3.11685 0.00022 0.01148 -0.14319 -0.13513 2.98173 D48 -3.08566 -0.00079 -0.01483 0.20266 0.18766 -2.89800 D49 0.05408 -0.00072 -0.01182 0.15281 0.14083 0.19491 D50 0.03386 -0.00060 -0.01680 0.22495 0.20831 0.24217 D51 -3.10958 -0.00053 -0.01379 0.17510 0.16148 -2.94810 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 1.208127 0.001800 NO RMS Displacement 0.162865 0.001200 NO Predicted change in Energy=-1.263567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267754 -0.991776 -0.295928 2 6 0 1.189176 -1.214989 -0.151908 3 6 0 0.431137 1.279144 -0.117539 4 6 0 -0.676376 0.283102 -0.302019 5 1 0 -0.892686 -1.861012 -0.440549 6 1 0 -1.678434 0.644692 -0.432275 7 1 0 0.141341 2.306718 0.113974 8 1 0 1.471653 -2.270229 -0.145231 9 16 0 1.847699 -0.428845 1.495981 10 8 0 2.916027 -1.351376 1.246905 11 8 0 1.170182 0.897294 1.084114 12 6 0 1.418416 1.021966 -1.257190 13 6 0 1.933699 -0.369464 -1.165410 14 6 0 1.639198 1.884164 -2.247228 15 6 0 2.944112 -0.858200 -1.882231 16 1 0 2.359657 1.712185 -3.037239 17 1 0 1.134579 2.831846 -2.345447 18 1 0 3.633175 -0.244774 -2.447110 19 1 0 3.187370 -1.911850 -1.924536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480950 0.000000 3 C 2.382718 2.607011 0.000000 4 C 1.338776 2.397310 1.500905 0.000000 5 H 1.080290 2.198820 3.423071 2.159445 0.000000 6 H 2.164864 3.429316 2.225281 1.073235 2.626027 7 H 3.348946 3.683894 1.092469 2.221876 4.329744 8 H 2.163952 1.092415 3.698850 3.340376 2.417596 9 S 2.828953 1.940931 2.743597 3.179721 3.648419 10 O 3.556136 2.226498 3.867302 4.239816 4.196846 11 O 2.746045 2.447418 1.461495 2.389220 3.766732 12 C 2.796847 2.505628 1.529596 2.417939 3.784132 13 C 2.447379 1.515392 2.464474 2.825558 3.276978 14 C 3.964223 3.767975 2.522109 3.421860 4.868354 15 C 3.584729 2.490204 3.741313 4.111882 4.219608 16 H 4.661489 4.273583 3.525814 4.329112 5.485277 17 H 4.559293 4.603420 2.805226 3.735138 5.455397 18 H 4.516950 3.490329 4.242908 4.842757 5.207871 19 H 3.928967 2.760544 4.587428 4.730635 4.341849 6 7 8 9 10 6 H 0.000000 7 H 2.524341 0.000000 8 H 4.301419 4.773402 0.000000 9 S 4.159840 3.507835 2.495132 0.000000 10 O 5.283275 4.729066 2.206479 1.433327 0.000000 11 O 3.236952 1.996538 3.411067 1.545092 2.851489 12 C 3.226964 2.271915 3.475319 3.141511 3.761128 13 C 3.822761 3.465735 2.206165 2.663443 2.783593 14 C 3.979576 2.827968 4.658911 4.405122 4.930312 15 C 5.072375 4.675155 2.679391 3.577539 3.167887 16 H 4.922556 3.899300 5.001189 5.039464 5.296117 17 H 4.044368 2.703892 5.566484 5.088931 5.794645 18 H 5.750121 5.026148 3.751439 4.332409 3.922323 19 H 5.695506 5.588393 2.497608 3.961560 3.231996 11 12 13 14 15 11 O 0.000000 12 C 2.357726 0.000000 13 C 2.692210 1.486613 0.000000 14 C 3.505956 1.331279 2.517121 0.000000 15 C 3.876570 2.500690 1.331777 3.058853 0.000000 16 H 4.366286 2.128594 2.831686 1.082938 2.877935 17 H 3.937722 2.130853 3.504207 1.078142 4.135870 18 H 4.454234 2.815261 2.132257 2.923743 1.081752 19 H 4.583919 3.490247 2.127656 4.112261 1.082193 16 17 18 19 16 H 0.000000 17 H 1.798064 0.000000 18 H 2.408275 3.964708 0.000000 19 H 3.880315 5.185920 1.803044 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 -0.040623 -0.975424 1.664338 2 6 0 -0.619274 0.216824 1.003339 3 6 0 0.956724 -1.232180 -0.484318 4 6 0 0.788460 -1.722028 0.924388 5 1 0 -0.279500 -1.132159 2.706162 6 1 0 1.330068 -2.595070 1.234700 7 1 0 1.429837 -1.914655 -1.194164 8 1 0 -1.293890 0.788556 1.644731 9 16 0 -1.618245 -0.290173 -0.581661 10 8 0 -2.197838 1.001314 -0.356809 11 8 0 -0.378319 -1.078929 -1.058897 12 6 0 1.477240 0.201475 -0.368727 13 6 0 0.489332 1.032178 0.368828 14 6 0 2.698297 0.573046 -0.747223 15 6 0 0.539359 2.358281 0.480989 16 1 0 3.054366 1.594224 -0.690960 17 1 0 3.434846 -0.100994 -1.154108 18 1 0 1.175088 2.989839 -0.124956 19 1 0 -0.086729 2.920913 1.161137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4980146 1.1174804 0.9120308 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 355.1955471433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998476 -0.030014 -0.002576 -0.046240 Ang= -6.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160549330920E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0005 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 -0.000331048 -0.008794830 -0.002890049 2 6 -0.030851008 0.001734472 -0.021414892 3 6 0.009378087 -0.008333996 -0.006897573 4 6 -0.004667041 0.006838871 0.003446419 5 1 -0.003865159 -0.000434320 0.002288029 6 1 -0.003296817 -0.000484038 0.001200824 7 1 -0.000825712 0.005264521 -0.003513412 8 1 0.002788136 -0.005541162 -0.002153394 9 16 -0.014859555 -0.036537801 -0.031295496 10 8 0.049663018 -0.000598884 0.036257442 11 8 -0.006689925 0.047377992 0.021900546 12 6 -0.003355364 0.000666842 0.001278305 13 6 -0.000685668 -0.001625013 0.004313778 14 6 0.003433955 0.000944866 0.000483968 15 6 0.006837516 -0.000620914 -0.003728425 16 1 -0.001765567 -0.001402979 -0.000682346 17 1 0.000727907 0.001598976 0.001714002 18 1 -0.003871768 -0.000714457 -0.003844744 19 1 0.002236016 0.000661855 0.003537017 ------------------------------------------------------------------- Cartesian Forces: Max 0.049663018 RMS 0.013989885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054052869 RMS 0.009499757 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 14 13 DE= 2.62D-02 DEPred=-1.26D-02 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.71D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83002. Iteration 1 RMS(Cart)= 0.09030010 RMS(Int)= 0.08108661 Iteration 2 RMS(Cart)= 0.03769723 RMS(Int)= 0.05007498 Iteration 3 RMS(Cart)= 0.01401172 RMS(Int)= 0.02837206 Iteration 4 RMS(Cart)= 0.01185608 RMS(Int)= 0.00968434 Iteration 5 RMS(Cart)= 0.00522843 RMS(Int)= 0.00439188 Iteration 6 RMS(Cart)= 0.00017932 RMS(Int)= 0.00438552 Iteration 7 RMS(Cart)= 0.00000254 RMS(Int)= 0.00438552 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00438552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79859 0.00421 0.00198 0.00000 0.00249 2.80108 R2 2.52992 0.00795 0.01313 0.00000 0.01555 2.54547 R3 2.04145 0.00228 0.00385 0.00000 0.00385 2.04531 R4 2.06436 0.00606 0.01500 0.00000 0.01500 2.07936 R5 3.66783 0.02716 -0.00431 0.00000 -0.00958 3.65825 R6 2.86368 0.00357 -0.01686 0.00000 -0.01692 2.84675 R7 2.83630 0.00648 0.00760 0.00000 0.00925 2.84555 R8 2.06447 0.00443 0.01410 0.00000 0.01410 2.07857 R9 2.76183 0.00385 0.00283 0.00000 0.00540 2.76723 R10 2.89052 -0.00203 -0.00602 0.00000 -0.00453 2.88598 R11 2.02812 0.00277 0.00653 0.00000 0.00653 2.03465 R12 2.70860 0.03110 -0.00610 0.00000 -0.00610 2.70249 R13 2.91980 0.03304 0.07842 0.00000 0.07559 2.99539 R14 2.80929 0.00410 0.00043 0.00000 0.00195 2.81124 R15 2.51575 0.00001 0.00233 0.00000 0.00233 2.51808 R16 2.51669 0.00637 0.00586 0.00000 0.00586 2.52255 R17 2.04646 -0.00045 -0.00207 0.00000 -0.00207 2.04439 R18 2.03739 0.00091 0.00381 0.00000 0.00381 2.04120 R19 2.04421 -0.00086 -0.00251 0.00000 -0.00251 2.04171 R20 2.04505 -0.00028 -0.00231 0.00000 -0.00231 2.04274 A1 2.03112 -0.00252 0.00242 0.00000 0.00263 2.03376 A2 2.04974 0.00405 0.01761 0.00000 0.01757 2.06731 A3 2.20068 -0.00162 -0.01870 0.00000 -0.01870 2.18198 A4 1.98294 0.00043 0.01178 0.00000 0.01266 1.99560 A5 1.93403 0.00315 -0.08354 0.00000 -0.08669 1.84734 A6 1.91155 0.00066 0.03370 0.00000 0.03373 1.94528 A7 1.87374 -0.00126 0.02664 0.00000 0.02914 1.90288 A8 1.99986 -0.00090 -0.01128 0.00000 -0.01085 1.98900 A9 1.74685 -0.00222 0.01673 0.00000 0.01568 1.76253 A10 2.04262 -0.00176 -0.01558 0.00000 -0.01448 2.02814 A11 1.87634 -0.00151 -0.01588 0.00000 -0.01433 1.86200 A12 1.84743 -0.00013 0.02969 0.00000 0.02764 1.87507 A13 1.77793 -0.00299 0.03668 0.00000 0.03508 1.81300 A14 2.07974 0.00086 -0.05088 0.00000 -0.05039 2.02935 A15 1.81551 0.00621 0.02222 0.00000 0.02298 1.83849 A16 1.98906 0.00266 0.00961 0.00000 0.01095 2.00001 A17 2.22228 -0.00284 -0.02054 0.00000 -0.02117 2.20111 A18 2.07178 0.00016 0.01089 0.00000 0.01023 2.08201 A19 1.41482 0.04521 0.27432 0.00000 0.30729 1.72211 A20 1.54334 -0.00570 0.07233 0.00000 0.08126 1.62460 A21 2.55518 0.01534 0.24134 0.00000 0.26526 2.82044 A22 2.29850 -0.00351 -0.10692 0.00000 -0.11474 2.18376 A23 1.91250 0.00146 0.02729 0.00000 0.02906 1.94157 A24 2.15584 -0.00072 -0.01059 0.00000 -0.01114 2.14471 A25 2.20758 -0.00084 -0.01112 0.00000 -0.01181 2.19577 A26 1.97494 0.00166 -0.00469 0.00000 -0.00459 1.97035 A27 2.12701 0.00151 0.00976 0.00000 0.00975 2.13675 A28 2.18124 -0.00316 -0.00522 0.00000 -0.00529 2.17595 A29 2.15316 -0.00021 0.00004 0.00000 0.00004 2.15320 A30 2.16447 -0.00066 -0.00723 0.00000 -0.00723 2.15723 A31 1.96548 0.00088 0.00726 0.00000 0.00726 1.97274 A32 2.16065 0.00005 -0.00338 0.00000 -0.00334 2.15731 A33 2.15182 -0.00037 0.00085 0.00000 0.00089 2.15272 A34 1.96981 0.00036 0.00327 0.00000 0.00330 1.97312 D1 3.13425 0.00375 0.00455 0.00000 0.00424 3.13850 D2 1.02304 0.00276 0.02231 0.00000 0.02068 1.04372 D3 -0.88785 0.00344 0.02961 0.00000 0.03042 -0.85744 D4 -0.06497 0.00207 0.04571 0.00000 0.04513 -0.01984 D5 -2.17619 0.00109 0.06346 0.00000 0.06157 -2.11462 D6 2.19611 0.00176 0.07076 0.00000 0.07130 2.26741 D7 -0.03046 -0.00105 0.00405 0.00000 0.00317 -0.02729 D8 3.09837 -0.00232 0.02819 0.00000 0.02713 3.12549 D9 -3.10875 0.00058 -0.04135 0.00000 -0.04215 3.13228 D10 0.02008 -0.00069 -0.01721 0.00000 -0.01820 0.00188 D11 2.79522 -0.00015 -0.36557 0.00000 -0.36357 2.43165 D12 -0.90534 0.00428 -0.05197 0.00000 -0.05246 -0.95779 D13 0.62061 -0.00186 -0.34480 0.00000 -0.34338 0.27723 D14 -3.07995 0.00258 -0.03119 0.00000 -0.03227 -3.11221 D15 -1.47184 0.00066 -0.35116 0.00000 -0.35060 -1.82244 D16 1.11079 0.00510 -0.03756 0.00000 -0.03948 1.07131 D17 0.77436 -0.00017 -0.01921 0.00000 -0.02019 0.75417 D18 -2.36850 0.00058 -0.03452 0.00000 -0.03548 -2.40398 D19 3.02619 0.00025 0.01809 0.00000 0.01862 3.04481 D20 -0.11667 0.00101 0.00278 0.00000 0.00332 -0.11335 D21 -1.25870 -0.00288 0.05449 0.00000 0.05754 -1.20116 D22 1.88163 -0.00213 0.03918 0.00000 0.04224 1.92387 D23 -2.90403 -0.00151 -0.11704 0.00000 -0.11807 -3.02209 D24 0.24914 -0.00033 -0.13925 0.00000 -0.14000 0.10913 D25 -0.91840 -0.00732 -0.09086 0.00000 -0.09219 -1.01059 D26 2.23477 -0.00615 -0.11306 0.00000 -0.11413 2.12064 D27 1.01386 -0.00100 -0.05935 0.00000 -0.06001 0.95385 D28 -2.11616 0.00018 -0.08155 0.00000 -0.08195 -2.19811 D29 0.95153 0.01442 0.00527 0.00000 0.00285 0.95438 D30 3.10862 0.01016 -0.00126 0.00000 -0.00241 3.10621 D31 -1.00253 0.01243 -0.03142 0.00000 -0.03254 -1.03507 D32 -1.05213 0.00260 0.05849 0.00000 0.05860 -0.99353 D33 1.96759 0.00177 0.13155 0.00000 0.13180 2.09939 D34 2.88561 0.00454 0.09727 0.00000 0.09747 2.98307 D35 -0.37786 0.00370 0.17033 0.00000 0.17066 -0.20720 D36 0.92277 0.00346 0.06289 0.00000 0.06403 0.98680 D37 -2.34069 0.00262 0.13595 0.00000 0.13722 -2.20347 D38 -0.04826 -0.01382 0.04499 0.00000 0.04769 -0.00058 D39 1.19451 0.05405 1.07762 0.00000 1.07034 2.26485 D40 0.17284 0.00000 -0.01932 0.00000 -0.01797 0.15486 D41 -2.96745 -0.00078 -0.00365 0.00000 -0.00229 -2.96973 D42 -2.84236 0.00085 -0.09514 0.00000 -0.09396 -2.93632 D43 0.30054 0.00006 -0.07947 0.00000 -0.07827 0.22227 D44 3.10954 0.00233 0.03612 0.00000 0.03584 -3.13780 D45 -0.01691 0.00223 0.02571 0.00000 0.02543 0.00852 D46 -0.17500 0.00151 0.12256 0.00000 0.12284 -0.05216 D47 2.98173 0.00141 0.11216 0.00000 0.11243 3.09416 D48 -2.89800 -0.00503 -0.15576 0.00000 -0.15576 -3.05377 D49 0.19491 -0.00403 -0.11689 0.00000 -0.11689 0.07801 D50 0.24217 -0.00418 -0.17290 0.00000 -0.17290 0.06927 D51 -2.94810 -0.00318 -0.13403 0.00000 -0.13403 -3.08213 Item Value Threshold Converged? Maximum Force 0.054053 0.000450 NO RMS Force 0.009500 0.000300 NO Maximum Displacement 1.075840 0.001800 NO RMS Displacement 0.139692 0.001200 NO Predicted change in Energy=-2.181450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248958 -1.023873 -0.279794 2 6 0 1.217113 -1.237567 -0.234117 3 6 0 0.429512 1.277029 -0.155016 4 6 0 -0.671405 0.255010 -0.259356 5 1 0 -0.894576 -1.890302 -0.342371 6 1 0 -1.695179 0.585892 -0.300255 7 1 0 0.111609 2.321161 -0.018729 8 1 0 1.522009 -2.294722 -0.249463 9 16 0 1.817435 -0.431532 1.420416 10 8 0 2.761961 -1.429727 1.816216 11 8 0 1.170851 0.972776 1.070617 12 6 0 1.409373 1.012159 -1.296089 13 6 0 1.930747 -0.380252 -1.246584 14 6 0 1.690853 1.917198 -2.232712 15 6 0 2.936145 -0.841686 -1.993678 16 1 0 2.380876 1.736844 -3.046178 17 1 0 1.258388 2.906705 -2.256953 18 1 0 3.512216 -0.224627 -2.667993 19 1 0 3.263200 -1.871888 -1.978827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482267 0.000000 3 C 2.402091 2.636241 0.000000 4 C 1.347005 2.407265 1.505798 0.000000 5 H 1.082329 2.212919 3.438066 2.158486 0.000000 6 H 2.164098 3.436687 2.238990 1.076693 2.602744 7 H 3.374525 3.732703 1.099930 2.222609 4.342070 8 H 2.179977 1.100352 3.736292 3.363376 2.451952 9 S 2.740723 1.935861 2.706936 3.080146 3.548300 10 O 3.691017 2.574363 4.080760 4.351361 4.271052 11 O 2.797512 2.567116 1.464354 2.382839 3.802596 12 C 2.815732 2.495199 1.527197 2.444939 3.826492 13 C 2.469827 1.506437 2.488335 2.854711 3.328709 14 C 4.028232 3.764485 2.513487 3.498180 4.975428 15 C 3.621529 2.491555 3.762027 4.150306 4.301260 16 H 4.710676 4.255485 3.518248 4.390744 5.585279 17 H 4.650881 4.611785 2.785860 3.840050 5.595726 18 H 4.526447 3.495325 4.251246 4.851214 5.253837 19 H 3.992630 2.762761 4.612131 4.791805 4.468269 6 7 8 9 10 6 H 0.000000 7 H 2.520892 0.000000 8 H 4.318659 4.832064 0.000000 9 S 4.041574 3.543769 2.519375 0.000000 10 O 5.329940 4.945760 2.559829 1.430097 0.000000 11 O 3.200484 2.031456 3.541534 1.585090 2.976502 12 C 3.288104 2.242615 3.470386 3.103250 4.180759 13 C 3.869924 3.480592 2.196933 2.669899 3.342612 14 C 4.119705 2.749348 4.658546 4.344870 5.361249 15 C 5.133695 4.677823 2.674580 3.616045 3.858941 16 H 5.047673 3.828374 4.981244 4.996977 5.815090 17 H 4.235374 2.582172 5.581609 4.997940 6.136455 18 H 5.777550 5.006372 3.754398 4.430596 4.703539 19 H 5.783062 5.599658 2.490228 3.964810 3.853453 11 12 13 14 15 11 O 0.000000 12 C 2.379021 0.000000 13 C 2.788825 1.487646 0.000000 14 C 3.474812 1.332512 2.511627 0.000000 15 C 3.974726 2.500882 1.334877 3.036336 0.000000 16 H 4.358436 2.128802 2.814827 1.081844 2.839877 17 H 3.849736 2.129638 3.503855 1.080156 4.115170 18 H 4.570883 2.798877 2.132057 2.845039 1.080426 19 H 4.665742 3.495788 2.129927 4.110220 1.080972 16 17 18 19 16 H 0.000000 17 H 1.803172 0.000000 18 H 2.295718 3.879940 0.000000 19 H 3.865317 5.189564 1.802894 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 -0.158652 -0.862788 1.704119 2 6 0 -0.530560 0.397761 1.018688 3 6 0 0.873681 -1.308831 -0.418468 4 6 0 0.575215 -1.740351 0.992962 5 1 0 -0.476147 -1.005471 2.728949 6 1 0 0.940075 -2.691574 1.341273 7 1 0 1.369563 -2.052737 -1.059211 8 1 0 -1.131855 1.086525 1.630917 9 16 0 -1.559724 -0.128716 -0.534116 10 8 0 -2.566059 0.885941 -0.479901 11 8 0 -0.417706 -1.087174 -1.072320 12 6 0 1.531641 0.067492 -0.346693 13 6 0 0.663906 1.043260 0.366051 14 6 0 2.753419 0.310828 -0.819592 15 6 0 0.885441 2.358514 0.420156 16 1 0 3.228304 1.281600 -0.769864 17 1 0 3.370251 -0.437463 -1.295320 18 1 0 1.690685 2.851390 -0.105177 19 1 0 0.270272 3.041739 0.988725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5066888 1.0371512 0.8721289 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 351.0897722892 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.006689 -0.002020 -0.009048 Ang= -1.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999035 0.023644 0.000315 0.037000 Ang= 5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102511172040E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9997 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 -0.000127714 0.001358261 -0.001186401 2 6 -0.002327671 0.000001874 -0.004681211 3 6 0.003728465 -0.003130355 -0.001956492 4 6 0.000919962 -0.000495445 0.001028246 5 1 -0.000907536 -0.000303207 0.001159113 6 1 -0.000941501 0.000044004 0.000768185 7 1 -0.000591870 0.001226431 -0.001699076 8 1 0.000788686 -0.001036560 -0.000245110 9 16 -0.004184688 -0.014439422 0.002202613 10 8 0.005236336 0.003963182 0.000632251 11 8 -0.002306887 0.012597227 0.002122438 12 6 -0.000831958 -0.000170774 0.000582202 13 6 -0.000981536 0.000175744 0.002047902 14 6 0.001033173 0.000314523 0.000410066 15 6 0.001954670 -0.000164888 -0.001032097 16 1 -0.000543114 -0.000173864 -0.000306395 17 1 0.000303900 0.000365464 0.000409315 18 1 -0.001079578 -0.000471800 -0.001096613 19 1 0.000858861 0.000339605 0.000841064 ------------------------------------------------------------------- Cartesian Forces: Max 0.014439422 RMS 0.003051820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008872031 RMS 0.001575874 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 15 ITU= 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00569 0.00635 0.01037 0.01329 Eigenvalues --- 0.01643 0.02019 0.02285 0.02694 0.02718 Eigenvalues --- 0.02979 0.03079 0.04618 0.04988 0.07452 Eigenvalues --- 0.07921 0.08400 0.09652 0.11853 0.13387 Eigenvalues --- 0.14867 0.15880 0.16000 0.16005 0.16009 Eigenvalues --- 0.16033 0.17858 0.20089 0.22486 0.24588 Eigenvalues --- 0.25160 0.26265 0.27343 0.27746 0.28183 Eigenvalues --- 0.29458 0.30678 0.31278 0.31521 0.31557 Eigenvalues --- 0.32005 0.37174 0.37221 0.37231 0.37271 Eigenvalues --- 0.42904 0.54743 0.56558 0.71433 0.74089 Eigenvalues --- 1.06871 RFO step: Lambda=-5.68737990D-04 EMin= 3.05583759D-03 Quartic linear search produced a step of -0.18374. Iteration 1 RMS(Cart)= 0.01949252 RMS(Int)= 0.00057917 Iteration 2 RMS(Cart)= 0.00045899 RMS(Int)= 0.00011459 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00011459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80108 0.00085 -0.00002 0.00139 0.00133 2.80241 R2 2.54547 0.00039 0.00005 0.00077 0.00085 2.54632 R3 2.04531 0.00072 0.00015 0.00097 0.00111 2.04642 R4 2.07936 0.00122 0.00056 -0.00627 -0.00570 2.07366 R5 3.65825 0.00198 0.00081 0.00927 0.01015 3.66839 R6 2.84675 0.00013 -0.00062 0.00032 -0.00031 2.84645 R7 2.84555 0.00089 -0.00002 0.00014 0.00018 2.84573 R8 2.07857 0.00112 0.00053 -0.00163 -0.00110 2.07747 R9 2.76723 0.00054 -0.00037 -0.00151 -0.00190 2.76533 R10 2.88598 -0.00107 -0.00050 0.00422 0.00365 2.88963 R11 2.03465 0.00088 0.00025 -0.00027 -0.00003 2.03463 R12 2.70249 0.00087 -0.00023 -0.00688 -0.00711 2.69538 R13 2.99539 0.00887 0.00347 0.00296 0.00648 3.00187 R14 2.81124 -0.00001 -0.00026 -0.00410 -0.00446 2.80678 R15 2.51808 0.00015 0.00009 -0.00085 -0.00076 2.51732 R16 2.52255 0.00213 0.00022 0.00037 0.00059 2.52314 R17 2.04439 -0.00009 -0.00008 0.00037 0.00030 2.04469 R18 2.04120 0.00020 0.00014 -0.00138 -0.00123 2.03997 R19 2.04171 -0.00016 -0.00009 0.00086 0.00077 2.04247 R20 2.04274 -0.00005 -0.00009 0.00042 0.00034 2.04308 A1 2.03376 -0.00036 0.00005 -0.00050 -0.00049 2.03327 A2 2.06731 0.00073 0.00067 -0.00687 -0.00617 2.06114 A3 2.18198 -0.00038 -0.00070 0.00740 0.00672 2.18870 A4 1.99560 0.00121 0.00028 0.00339 0.00372 1.99932 A5 1.84734 -0.00120 -0.00256 0.00983 0.00725 1.85458 A6 1.94528 0.00002 0.00126 -0.00721 -0.00593 1.93935 A7 1.90288 -0.00036 0.00054 -0.00865 -0.00813 1.89476 A8 1.98900 -0.00068 -0.00050 0.00349 0.00293 1.99194 A9 1.76253 0.00088 0.00082 -0.00100 -0.00015 1.76239 A10 2.02814 0.00025 -0.00079 0.00120 0.00039 2.02853 A11 1.86200 -0.00056 -0.00088 0.00564 0.00471 1.86671 A12 1.87507 -0.00017 0.00149 0.00059 0.00212 1.87720 A13 1.81300 -0.00080 0.00167 -0.00789 -0.00618 1.80682 A14 2.02935 -0.00055 -0.00200 0.00509 0.00304 2.03239 A15 1.83849 0.00202 0.00070 -0.00557 -0.00487 1.83362 A16 2.00001 0.00095 0.00012 -0.00064 -0.00055 1.99946 A17 2.20111 -0.00067 -0.00066 0.00796 0.00721 2.20833 A18 2.08201 -0.00028 0.00053 -0.00751 -0.00706 2.07495 A19 1.72211 0.00398 0.00426 0.00641 0.01028 1.73239 A20 1.62460 0.00033 0.00108 -0.00694 -0.00594 1.61865 A21 2.82044 -0.00655 0.00469 -0.03734 -0.03197 2.78847 A22 2.18376 -0.00299 -0.00259 0.00660 0.00405 2.18781 A23 1.94157 0.00054 0.00070 -0.00325 -0.00264 1.93893 A24 2.14471 -0.00048 -0.00030 -0.00099 -0.00124 2.14347 A25 2.19577 -0.00006 -0.00029 0.00412 0.00389 2.19965 A26 1.97035 0.00057 -0.00019 0.00529 0.00509 1.97544 A27 2.13675 0.00036 0.00037 -0.00431 -0.00394 2.13281 A28 2.17595 -0.00093 -0.00018 -0.00090 -0.00109 2.17486 A29 2.15320 0.00012 0.00000 0.00205 0.00206 2.15526 A30 2.15723 -0.00017 -0.00027 0.00256 0.00228 2.15952 A31 1.97274 0.00005 0.00027 -0.00461 -0.00434 1.96840 A32 2.15731 0.00002 -0.00013 0.00172 0.00156 2.15887 A33 2.15272 0.00010 0.00002 0.00132 0.00131 2.15402 A34 1.97312 -0.00011 0.00012 -0.00317 -0.00309 1.97003 D1 3.13850 0.00098 0.00023 -0.00292 -0.00261 3.13589 D2 1.04372 0.00154 0.00114 -0.00089 0.00032 1.04404 D3 -0.85744 0.00112 0.00097 -0.00163 -0.00061 -0.85805 D4 -0.01984 0.00053 0.00183 -0.00050 0.00139 -0.01845 D5 -2.11462 0.00109 0.00274 0.00154 0.00432 -2.11030 D6 2.26741 0.00067 0.00256 0.00080 0.00339 2.27080 D7 -0.02729 0.00001 0.00031 -0.00582 -0.00547 -0.03276 D8 3.12549 -0.00083 0.00126 0.01487 0.01624 -3.14145 D9 3.13228 0.00048 -0.00141 -0.00826 -0.00965 3.12263 D10 0.00188 -0.00037 -0.00047 0.01243 0.01206 0.01394 D11 2.43165 0.00383 -0.01412 0.05877 0.04501 2.47666 D12 -0.95779 -0.00117 -0.00187 0.00958 0.00757 -0.95022 D13 0.27723 0.00330 -0.01323 0.05372 0.04084 0.31807 D14 -3.11221 -0.00169 -0.00098 0.00452 0.00340 -3.10881 D15 -1.82244 0.00378 -0.01332 0.05394 0.04102 -1.78142 D16 1.07131 -0.00121 -0.00106 0.00475 0.00358 1.07488 D17 0.75417 -0.00085 -0.00054 0.01615 0.01565 0.76982 D18 -2.40398 -0.00061 -0.00112 0.02068 0.01957 -2.38441 D19 3.04481 0.00026 0.00058 0.01741 0.01806 3.06287 D20 -0.11335 0.00051 0.00001 0.02194 0.02199 -0.09136 D21 -1.20116 0.00006 0.00149 0.00814 0.00968 -1.19148 D22 1.92387 0.00030 0.00091 0.01267 0.01360 1.93747 D23 -3.02209 -0.00152 -0.00422 0.01463 0.01037 -3.01172 D24 0.10913 -0.00074 -0.00510 -0.00443 -0.00946 0.09967 D25 -1.01059 -0.00276 -0.00317 0.00931 0.00610 -1.00449 D26 2.12064 -0.00198 -0.00406 -0.00975 -0.01373 2.10690 D27 0.95385 -0.00079 -0.00211 0.00583 0.00369 0.95754 D28 -2.19811 -0.00001 -0.00300 -0.01323 -0.01614 -2.21425 D29 0.95438 0.00080 0.00064 0.00432 0.00498 0.95936 D30 3.10621 0.00040 0.00016 0.00437 0.00451 3.11072 D31 -1.03507 0.00033 -0.00098 0.00371 0.00274 -1.03233 D32 -0.99353 0.00075 0.00218 0.00900 0.01116 -0.98237 D33 2.09939 0.00075 0.00490 0.00651 0.01142 2.11080 D34 2.98307 0.00104 0.00362 0.00231 0.00591 2.98898 D35 -0.20720 0.00104 0.00635 -0.00018 0.00616 -0.20103 D36 0.98680 0.00097 0.00216 0.01308 0.01517 1.00197 D37 -2.20347 0.00097 0.00488 0.01060 0.01543 -2.18804 D38 -0.00058 0.00011 0.00120 -0.01042 -0.00916 -0.00974 D39 2.26485 0.00080 0.04188 -0.10786 -0.06564 2.19921 D40 0.15486 0.00043 -0.00097 -0.01890 -0.01988 0.13498 D41 -2.96973 0.00017 -0.00039 -0.02351 -0.02388 -2.99361 D42 -2.93632 0.00044 -0.00380 -0.01614 -0.01996 -2.95628 D43 0.22227 0.00018 -0.00321 -0.02075 -0.02397 0.19830 D44 -3.13780 0.00054 0.00141 -0.01499 -0.01359 3.13179 D45 0.00852 0.00049 0.00102 -0.01502 -0.01401 -0.00549 D46 -0.05216 0.00055 0.00456 -0.01808 -0.01351 -0.06567 D47 3.09416 0.00050 0.00417 -0.01811 -0.01393 3.08023 D48 -3.05377 -0.00151 -0.00586 0.02656 0.02073 -3.03304 D49 0.07801 -0.00121 -0.00440 0.00843 0.00405 0.08207 D50 0.06927 -0.00122 -0.00651 0.03169 0.02516 0.09444 D51 -3.08213 -0.00092 -0.00504 0.01356 0.00849 -3.07364 Item Value Threshold Converged? Maximum Force 0.008872 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.089870 0.001800 NO RMS Displacement 0.019473 0.001200 NO Predicted change in Energy=-2.907635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253261 -1.030078 -0.284827 2 6 0 1.213791 -1.239849 -0.230394 3 6 0 0.419734 1.272445 -0.159728 4 6 0 -0.678610 0.248421 -0.272580 5 1 0 -0.891440 -1.903044 -0.342890 6 1 0 -1.701117 0.583977 -0.306038 7 1 0 0.099622 2.314796 -0.019719 8 1 0 1.524449 -2.292275 -0.236369 9 16 0 1.818076 -0.426565 1.425440 10 8 0 2.807458 -1.382170 1.802766 11 8 0 1.157624 0.973238 1.068026 12 6 0 1.412142 1.011210 -1.293356 13 6 0 1.922576 -0.382818 -1.246261 14 6 0 1.707926 1.923136 -2.218241 15 6 0 2.916952 -0.852328 -2.003563 16 1 0 2.414693 1.753132 -3.019681 17 1 0 1.272629 2.910559 -2.247244 18 1 0 3.505810 -0.236995 -2.669001 19 1 0 3.233118 -1.886197 -1.997209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482973 0.000000 3 C 2.402121 2.635744 0.000000 4 C 1.347454 2.407885 1.505895 0.000000 5 H 1.082919 2.210086 3.440415 2.163109 0.000000 6 H 2.168389 3.439296 2.234593 1.076680 2.615761 7 H 3.373869 3.731121 1.099350 2.222496 4.344746 8 H 2.180767 1.097335 3.732761 3.363022 2.449361 9 S 2.753121 1.941231 2.711965 3.093916 3.556467 10 O 3.721560 2.587231 4.074259 4.372477 4.307783 11 O 2.798943 2.566477 1.463348 2.386281 3.802939 12 C 2.820914 2.497299 1.529128 2.448484 3.834417 13 C 2.465272 1.506275 2.485757 2.848277 3.323530 14 C 4.038046 3.768313 2.514024 3.505113 4.991323 15 C 3.610526 2.488988 3.761714 4.139567 4.285521 16 H 4.726908 4.263828 3.519979 4.402185 5.609220 17 H 4.659189 4.614871 2.787215 3.846246 5.610751 18 H 4.521491 3.493690 4.254260 4.846424 5.246172 19 H 3.977440 2.759907 4.611777 4.778342 4.443989 6 7 8 9 10 6 H 0.000000 7 H 2.514036 0.000000 8 H 4.322263 4.827233 0.000000 9 S 4.050177 3.543534 2.515691 0.000000 10 O 5.351639 4.931671 2.575359 1.426335 0.000000 11 O 3.195619 2.025422 3.535475 1.588519 2.968121 12 C 3.293890 2.245929 3.470281 3.102230 4.154653 13 C 3.866505 3.479180 2.196454 2.674102 3.328405 14 C 4.131760 2.752007 4.661671 4.337009 5.320011 15 C 5.125537 4.680135 2.671233 3.625861 3.844588 16 H 5.066624 3.830769 4.990459 4.986596 5.765447 17 H 4.245519 2.587034 5.583593 4.992246 6.098016 18 H 5.776650 5.013228 3.750688 4.432700 4.668599 19 H 5.771351 5.601572 2.486967 3.980879 3.856817 11 12 13 14 15 11 O 0.000000 12 C 2.375362 0.000000 13 C 2.789259 1.485286 0.000000 14 C 3.464779 1.332108 2.511622 0.000000 15 C 3.982786 2.498323 1.335189 3.034968 0.000000 16 H 4.347161 2.129731 2.819483 1.082001 2.841335 17 H 3.841543 2.129998 3.502960 1.079503 4.113696 18 H 4.576463 2.798903 2.133561 2.846355 1.080831 19 H 4.677575 3.493755 2.131101 4.109268 1.081150 16 17 18 19 16 H 0.000000 17 H 1.800168 0.000000 18 H 2.296545 3.882276 0.000000 19 H 3.867814 5.187957 1.801536 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 -0.143644 -0.874873 1.709989 2 6 0 -0.529552 0.385470 1.030415 3 6 0 0.874159 -1.307469 -0.422409 4 6 0 0.593740 -1.743989 0.991286 5 1 0 -0.460932 -1.019255 2.735267 6 1 0 0.959873 -2.700800 1.322494 7 1 0 1.363038 -2.047854 -1.071560 8 1 0 -1.133802 1.066974 1.642443 9 16 0 -1.567678 -0.132125 -0.526108 10 8 0 -2.545022 0.906537 -0.505857 11 8 0 -0.421528 -1.089921 -1.066811 12 6 0 1.523013 0.075666 -0.357929 13 6 0 0.661443 1.036502 0.377304 14 6 0 2.732014 0.329762 -0.856188 15 6 0 0.886018 2.350342 0.455523 16 1 0 3.197751 1.305879 -0.824388 17 1 0 3.350166 -0.412835 -1.337609 18 1 0 1.675478 2.856721 -0.081625 19 1 0 0.280541 3.023763 1.046106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951633 1.0385180 0.8756018 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 351.0714278340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002900 -0.002038 -0.000705 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107373945976E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 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 0.000194871 0.001483415 -0.000411776 2 6 -0.002440575 0.001627364 -0.003510904 3 6 0.005016731 -0.003637660 -0.003097871 4 6 0.001518245 -0.000903469 0.002773935 5 1 -0.001199505 0.000432198 0.000936146 6 1 -0.001049355 -0.000637501 0.000042123 7 1 -0.000794659 0.001599734 -0.002145358 8 1 0.000882047 -0.002293680 -0.000681060 9 16 -0.009247231 -0.011852588 -0.000205974 10 8 0.007778163 0.002007734 0.000538730 11 8 -0.001699638 0.012143452 0.003407957 12 6 -0.002659571 0.000783716 0.001600462 13 6 0.000771537 -0.001265840 0.001588384 14 6 0.001424924 0.000440471 -0.000209876 15 6 0.003092855 0.000028392 -0.000491274 16 1 -0.000681467 -0.000509816 -0.000352774 17 1 0.000221413 0.000724384 0.000801897 18 1 -0.001783396 -0.000550927 -0.001473244 19 1 0.000654611 0.000380621 0.000890477 ------------------------------------------------------------------- Cartesian Forces: Max 0.012143452 RMS 0.003215688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007728693 RMS 0.001719502 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 15 16 DE= -4.86D-04 DEPred=-2.91D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.0182D+00 4.1948D-01 Trust test= 1.67D+00 RLast= 1.40D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00554 0.00619 0.01032 0.01424 Eigenvalues --- 0.01644 0.01915 0.02314 0.02689 0.02701 Eigenvalues --- 0.03005 0.03197 0.04554 0.05002 0.07043 Eigenvalues --- 0.07969 0.08425 0.08773 0.11692 0.13038 Eigenvalues --- 0.13845 0.15901 0.16000 0.16004 0.16007 Eigenvalues --- 0.16030 0.17284 0.20055 0.21689 0.24880 Eigenvalues --- 0.25360 0.26974 0.27426 0.28015 0.29137 Eigenvalues --- 0.29553 0.30604 0.31367 0.31515 0.31590 Eigenvalues --- 0.33115 0.37113 0.37230 0.37242 0.37291 Eigenvalues --- 0.43712 0.54825 0.56606 0.63784 0.74990 Eigenvalues --- 1.28206 RFO step: Lambda=-1.25200904D-03 EMin= 1.28073412D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06470888 RMS(Int)= 0.02912340 Iteration 2 RMS(Cart)= 0.01983360 RMS(Int)= 0.00913767 Iteration 3 RMS(Cart)= 0.00659266 RMS(Int)= 0.00560058 Iteration 4 RMS(Cart)= 0.00022812 RMS(Int)= 0.00559567 Iteration 5 RMS(Cart)= 0.00000406 RMS(Int)= 0.00559567 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00559567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80241 0.00034 0.00267 -0.00190 -0.00072 2.80169 R2 2.54632 -0.00064 0.00169 0.00091 -0.00019 2.54613 R3 2.04642 0.00031 0.00223 0.00007 0.00230 2.04872 R4 2.07366 0.00245 -0.01140 -0.00620 -0.01760 2.05606 R5 3.66839 -0.00007 0.02029 0.00634 0.03344 3.70183 R6 2.84645 0.00040 -0.00061 0.00118 0.00130 2.84775 R7 2.84573 0.00090 0.00037 0.00059 -0.00004 2.84569 R8 2.07747 0.00147 -0.00219 -0.00247 -0.00466 2.07281 R9 2.76533 0.00086 -0.00380 -0.00051 -0.00762 2.75770 R10 2.88963 -0.00190 0.00730 0.00449 0.00901 2.89864 R11 2.03463 0.00080 -0.00005 -0.00063 -0.00068 2.03395 R12 2.69538 0.00419 -0.01422 -0.00226 -0.01648 2.67890 R13 3.00187 0.00773 0.01296 -0.01536 0.00125 3.00311 R14 2.80678 0.00121 -0.00892 0.00057 -0.01082 2.79596 R15 2.51732 0.00050 -0.00153 0.00032 -0.00120 2.51611 R16 2.52314 0.00212 0.00118 -0.00096 0.00022 2.52336 R17 2.04469 -0.00010 0.00059 0.00071 0.00130 2.04599 R18 2.03997 0.00055 -0.00247 -0.00132 -0.00379 2.03618 R19 2.04247 -0.00038 0.00153 0.00073 0.00226 2.04474 R20 2.04308 -0.00017 0.00068 0.00058 0.00125 2.04433 A1 2.03327 -0.00027 -0.00098 -0.00009 -0.00227 2.03100 A2 2.06114 0.00137 -0.01235 -0.00851 -0.02037 2.04077 A3 2.18870 -0.00111 0.01344 0.00874 0.02269 2.21139 A4 1.99932 0.00122 0.00744 0.00201 0.00906 2.00838 A5 1.85458 -0.00208 0.01450 0.02010 0.03907 1.89365 A6 1.93935 0.00054 -0.01186 -0.01065 -0.02251 1.91684 A7 1.89476 0.00017 -0.01625 -0.00679 -0.02622 1.86853 A8 1.99194 -0.00106 0.00586 0.00370 0.00853 2.00046 A9 1.76239 0.00105 -0.00029 -0.00797 -0.00748 1.75490 A10 2.02853 0.00041 0.00078 0.00387 0.00257 2.03110 A11 1.86671 -0.00118 0.00941 -0.00123 0.00519 1.87190 A12 1.87720 -0.00015 0.00424 -0.00058 0.00667 1.88387 A13 1.80682 -0.00064 -0.01236 -0.01078 -0.02072 1.78610 A14 2.03239 -0.00082 0.00608 0.01021 0.01563 2.04802 A15 1.83362 0.00257 -0.00974 -0.00385 -0.01397 1.81965 A16 1.99946 0.00131 -0.00110 -0.00030 -0.00233 1.99713 A17 2.20833 -0.00154 0.01443 0.00927 0.02373 2.23205 A18 2.07495 0.00026 -0.01413 -0.00835 -0.02217 2.05278 A19 1.73239 0.00254 0.02056 -0.02592 -0.05199 1.68040 A20 1.61865 0.00169 -0.01189 -0.00802 -0.03108 1.58757 A21 2.78847 -0.00688 -0.06394 -0.08439 -0.15294 2.63553 A22 2.18781 -0.00418 0.00810 0.01485 0.03226 2.22007 A23 1.93893 0.00087 -0.00528 -0.00529 -0.01381 1.92512 A24 2.14347 -0.00048 -0.00248 -0.00080 -0.00178 2.14168 A25 2.19965 -0.00039 0.00777 0.00569 0.01517 2.21483 A26 1.97544 -0.00020 0.01017 0.00404 0.01468 1.99012 A27 2.13281 0.00090 -0.00789 -0.00458 -0.01277 2.12004 A28 2.17486 -0.00069 -0.00218 0.00065 -0.00184 2.17302 A29 2.15526 -0.00006 0.00411 0.00178 0.00589 2.16115 A30 2.15952 -0.00036 0.00457 0.00329 0.00786 2.16738 A31 1.96840 0.00042 -0.00868 -0.00507 -0.01375 1.95466 A32 2.15887 -0.00009 0.00311 0.00230 0.00511 2.16398 A33 2.15402 -0.00002 0.00261 0.00079 0.00310 2.15713 A34 1.97003 0.00013 -0.00618 -0.00330 -0.00978 1.96024 D1 3.13589 0.00114 -0.00522 -0.01714 -0.02063 3.11526 D2 1.04404 0.00164 0.00065 -0.02380 -0.02092 1.02313 D3 -0.85805 0.00125 -0.00122 -0.02008 -0.02151 -0.87956 D4 -0.01845 0.00041 0.00278 -0.00518 -0.00093 -0.01938 D5 -2.11030 0.00092 0.00864 -0.01183 -0.00122 -2.11151 D6 2.27080 0.00052 0.00677 -0.00812 -0.00181 2.26898 D7 -0.03276 -0.00004 -0.01094 0.01911 0.00944 -0.02333 D8 -3.14145 -0.00141 0.03248 -0.00310 0.03151 -3.10994 D9 3.12263 0.00073 -0.01930 0.00630 -0.01209 3.11053 D10 0.01394 -0.00065 0.02412 -0.01590 0.00998 0.02392 D11 2.47666 0.00404 0.09002 0.15000 0.24156 2.71822 D12 -0.95022 -0.00144 0.01514 0.02003 0.03595 -0.91427 D13 0.31807 0.00372 0.08168 0.13948 0.22277 0.54083 D14 -3.10881 -0.00176 0.00680 0.00951 0.01716 -3.09166 D15 -1.78142 0.00432 0.08203 0.14213 0.22743 -1.55399 D16 1.07488 -0.00115 0.00716 0.01216 0.02182 1.09670 D17 0.76982 -0.00128 0.03129 0.01133 0.04460 0.81442 D18 -2.38441 -0.00087 0.03914 0.02065 0.06137 -2.32304 D19 3.06287 0.00000 0.03613 0.00757 0.04410 3.10697 D20 -0.09136 0.00041 0.04397 0.01689 0.06087 -0.03049 D21 -1.19148 0.00035 0.01936 -0.00356 0.01243 -1.17906 D22 1.93747 0.00076 0.02720 0.00576 0.02920 1.96667 D23 -3.01172 -0.00189 0.02074 0.01100 0.03332 -2.97840 D24 0.09967 -0.00067 -0.01892 0.03173 0.01455 0.11423 D25 -1.00449 -0.00327 0.01220 -0.00113 0.01243 -0.99206 D26 2.10690 -0.00205 -0.02746 0.01960 -0.00634 2.10056 D27 0.95754 -0.00094 0.00739 -0.00638 0.00192 0.95947 D28 -2.21425 0.00028 -0.03227 0.01434 -0.01684 -2.23109 D29 0.95936 0.00080 0.00995 0.01057 0.02585 0.98521 D30 3.11072 0.00036 0.00902 0.00881 0.02055 3.13127 D31 -1.03233 0.00031 0.00549 0.01351 0.02246 -1.00986 D32 -0.98237 0.00099 0.02232 -0.00035 0.02201 -0.96036 D33 2.11080 0.00102 0.02284 -0.00861 0.01419 2.12500 D34 2.98898 0.00127 0.01182 -0.01434 -0.00264 2.98634 D35 -0.20103 0.00131 0.01233 -0.02260 -0.01046 -0.21149 D36 1.00197 0.00078 0.03034 -0.00379 0.02425 1.02622 D37 -2.18804 0.00082 0.03086 -0.01205 0.01643 -2.17162 D38 -0.00974 0.00022 -0.01832 -0.01897 -0.04268 -0.05242 D39 2.19921 0.00076 -0.13128 -0.31343 -0.42200 1.77721 D40 0.13498 0.00076 -0.03976 -0.00358 -0.04508 0.08991 D41 -2.99361 0.00032 -0.04776 -0.01311 -0.06235 -3.05596 D42 -2.95628 0.00072 -0.03992 0.00524 -0.03622 -2.99251 D43 0.19830 0.00028 -0.04793 -0.00430 -0.05350 0.14481 D44 3.13179 0.00071 -0.02718 -0.00904 -0.03603 3.09576 D45 -0.00549 0.00070 -0.02802 -0.00999 -0.03782 -0.04331 D46 -0.06567 0.00079 -0.02702 -0.01892 -0.04613 -0.11180 D47 3.08023 0.00078 -0.02786 -0.01987 -0.04792 3.03231 D48 -3.03304 -0.00222 0.04145 0.02261 0.06436 -2.96868 D49 0.08207 -0.00122 0.00811 0.01234 0.02076 0.10282 D50 0.09444 -0.00176 0.05032 0.03304 0.08305 0.17749 D51 -3.07364 -0.00075 0.01698 0.02277 0.03945 -3.03419 Item Value Threshold Converged? Maximum Force 0.007729 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.379547 0.001800 NO RMS Displacement 0.072774 0.001200 NO Predicted change in Energy=-1.047934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271396 -1.042847 -0.309494 2 6 0 1.193641 -1.244492 -0.204245 3 6 0 0.392470 1.259237 -0.165392 4 6 0 -0.701345 0.234064 -0.307653 5 1 0 -0.886258 -1.933492 -0.373135 6 1 0 -1.716386 0.589789 -0.347798 7 1 0 0.071123 2.294981 -0.000701 8 1 0 1.515590 -2.283546 -0.181818 9 16 0 1.817682 -0.413543 1.456321 10 8 0 2.980039 -1.211888 1.601918 11 8 0 1.111949 0.956230 1.067544 12 6 0 1.421792 1.008862 -1.274735 13 6 0 1.901760 -0.389745 -1.223519 14 6 0 1.749110 1.933952 -2.174672 15 6 0 2.869185 -0.886324 -1.998463 16 1 0 2.501995 1.790978 -2.939485 17 1 0 1.300193 2.912017 -2.228182 18 1 0 3.507498 -0.283026 -2.630424 19 1 0 3.143530 -1.932609 -2.016932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482589 0.000000 3 C 2.400224 2.629076 0.000000 4 C 1.347354 2.405783 1.505872 0.000000 5 H 1.084138 2.197550 3.445552 2.176415 0.000000 6 H 2.180588 3.442884 2.220070 1.076318 2.656446 7 H 3.369535 3.718782 1.096883 2.222230 4.351468 8 H 2.179209 1.088020 3.716581 3.356932 2.434751 9 S 2.806844 1.958924 2.731186 3.142689 3.601173 10 O 3.775435 2.540573 3.990659 4.392019 4.401114 11 O 2.793955 2.543088 1.459313 2.387619 3.797221 12 C 2.829856 2.505116 1.533894 2.458306 3.846742 13 C 2.446343 1.506965 2.473202 2.829153 3.298387 14 C 4.052489 3.780692 2.516528 3.518538 5.014761 15 C 3.569365 2.480918 3.754690 4.106433 4.223933 16 H 4.758058 4.290385 3.525398 4.428533 5.651379 17 H 4.668213 4.624310 2.794771 3.855648 5.630341 18 H 4.499343 3.487793 4.261263 4.834978 5.208118 19 H 3.920299 2.749802 4.602653 4.732776 4.352156 6 7 8 9 10 6 H 0.000000 7 H 2.494663 0.000000 8 H 4.327732 4.804393 0.000000 9 S 4.092818 3.536875 2.504330 0.000000 10 O 5.394798 4.829939 2.544559 1.417613 0.000000 11 O 3.183858 2.004176 3.495708 1.589177 2.911366 12 C 3.298939 2.258666 3.470333 3.104615 3.954112 13 C 3.849332 3.471926 2.195620 2.681264 3.133959 14 C 4.141728 2.769861 4.670469 4.324297 5.066964 15 C 5.092256 4.684112 2.661701 3.642076 3.616771 16 H 5.094549 3.847025 5.017914 4.965008 5.465352 17 H 4.245979 2.617827 5.588191 4.990262 5.873513 18 H 5.767249 5.036888 3.737038 4.424251 4.365057 19 H 5.724272 5.601552 2.478102 4.016083 3.693541 11 12 13 14 15 11 O 0.000000 12 C 2.363270 0.000000 13 C 2.772078 1.479559 0.000000 14 C 3.445849 1.331471 2.515464 0.000000 15 C 3.985384 2.492079 1.335305 3.039666 0.000000 16 H 4.322651 2.133058 2.839080 1.082689 2.861520 17 H 3.836971 2.132099 3.503265 1.077498 4.116055 18 H 4.577049 2.803041 2.137561 2.866118 1.082029 19 H 4.688998 3.488193 2.133525 4.113342 1.081813 16 17 18 19 16 H 0.000000 17 H 1.790812 0.000000 18 H 2.325521 3.904139 0.000000 19 H 3.889444 5.187767 1.797212 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 -0.078260 -0.949890 1.710626 2 6 0 -0.550418 0.299131 1.066356 3 6 0 0.893557 -1.282349 -0.458733 4 6 0 0.677100 -1.766683 0.950598 5 1 0 -0.379663 -1.116335 2.738637 6 1 0 1.091336 -2.723273 1.218566 7 1 0 1.366045 -1.990685 -1.150231 8 1 0 -1.179559 0.930451 1.690378 9 16 0 -1.603340 -0.177058 -0.515410 10 8 0 -2.366843 1.016604 -0.558558 11 8 0 -0.423330 -1.092687 -1.058259 12 6 0 1.483194 0.131866 -0.386933 13 6 0 0.610091 1.011651 0.421005 14 6 0 2.654561 0.451606 -0.933267 15 6 0 0.804692 2.321876 0.589772 16 1 0 3.068528 1.452020 -0.929009 17 1 0 3.301302 -0.250600 -1.432902 18 1 0 1.525123 2.903437 0.029815 19 1 0 0.214606 2.933314 1.259295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4541111 1.0672574 0.8985543 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 352.0314752292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.018115 -0.004091 -0.009229 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110483826263E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9997 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 -0.000389681 0.000490755 0.003577966 2 6 -0.005124370 0.006873744 -0.001937482 3 6 0.008711961 -0.006613028 -0.005923371 4 6 0.001909780 -0.000483238 0.004039962 5 1 -0.002732338 0.002372815 0.000228230 6 1 -0.001737009 -0.002710196 -0.001071348 7 1 -0.001211585 0.003216074 -0.003405591 8 1 0.001806498 -0.006334863 -0.001685965 9 16 -0.026143124 -0.013216160 -0.014820087 10 8 0.023058279 -0.001786512 0.006348601 11 8 -0.000568895 0.019185874 0.011928026 12 6 -0.007543007 0.003555339 0.003622387 13 6 0.005268382 -0.004945667 -0.000143221 14 6 0.002653310 0.000044256 -0.001319965 15 6 0.006658171 0.000190433 -0.000026676 16 1 -0.001083271 -0.001618948 -0.000379577 17 1 -0.000133221 0.001735111 0.002079242 18 1 -0.003796171 -0.000472315 -0.002588710 19 1 0.000396293 0.000516526 0.001477580 ------------------------------------------------------------------- Cartesian Forces: Max 0.026143124 RMS 0.006941615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020564531 RMS 0.003589192 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.11D-04 DEPred=-1.05D-03 R= 2.97D-01 Trust test= 2.97D-01 RLast= 6.55D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00592 0.00790 0.01061 0.01377 Eigenvalues --- 0.01679 0.01830 0.02307 0.02657 0.02700 Eigenvalues --- 0.03081 0.03601 0.04414 0.04904 0.06203 Eigenvalues --- 0.07918 0.08211 0.08803 0.11146 0.12480 Eigenvalues --- 0.13678 0.15904 0.15996 0.16001 0.16004 Eigenvalues --- 0.16021 0.17027 0.19812 0.20982 0.24873 Eigenvalues --- 0.25224 0.26955 0.27421 0.27979 0.29125 Eigenvalues --- 0.29524 0.30534 0.31363 0.31505 0.31577 Eigenvalues --- 0.33061 0.37086 0.37229 0.37239 0.37277 Eigenvalues --- 0.43217 0.54799 0.56587 0.60331 0.74887 Eigenvalues --- 1.25740 RFO step: Lambda=-3.26677214D-03 EMin= 4.16634251D-03 Quartic linear search produced a step of -0.35919. Iteration 1 RMS(Cart)= 0.05619569 RMS(Int)= 0.00340707 Iteration 2 RMS(Cart)= 0.00232638 RMS(Int)= 0.00248829 Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00248823 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00248823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80169 0.00101 0.00026 0.00168 0.00276 2.80444 R2 2.54613 -0.00200 0.00007 0.00448 0.00531 2.55144 R3 2.04872 -0.00041 -0.00083 0.00528 0.00445 2.05318 R4 2.05606 0.00655 0.00632 -0.01393 -0.00761 2.04845 R5 3.70183 -0.00316 -0.01201 0.04324 0.02858 3.73041 R6 2.84775 0.00210 -0.00047 -0.00665 -0.00768 2.84007 R7 2.84569 0.00228 0.00002 0.00342 0.00335 2.84904 R8 2.07281 0.00288 0.00167 0.00220 0.00387 2.07668 R9 2.75770 0.00301 0.00274 -0.00824 -0.00402 2.75368 R10 2.89864 -0.00410 -0.00324 0.00797 0.00624 2.90488 R11 2.03395 0.00078 0.00025 0.00287 0.00312 2.03706 R12 2.67890 0.02056 0.00592 -0.02316 -0.01724 2.66166 R13 3.00311 0.01000 -0.00045 0.04722 0.04537 3.04848 R14 2.79596 0.00425 0.00389 -0.01298 -0.00790 2.78806 R15 2.51611 0.00021 0.00043 0.00013 0.00057 2.51668 R16 2.52336 0.00293 -0.00008 0.00437 0.00429 2.52765 R17 2.04599 -0.00027 -0.00047 0.00045 -0.00002 2.04596 R18 2.03618 0.00153 0.00136 -0.00288 -0.00152 2.03466 R19 2.04474 -0.00099 -0.00081 0.00140 0.00059 2.04533 R20 2.04433 -0.00042 -0.00045 0.00021 -0.00024 2.04409 A1 2.03100 -0.00050 0.00082 -0.00083 0.00078 2.03178 A2 2.04077 0.00392 0.00732 -0.01650 -0.00975 2.03102 A3 2.21139 -0.00341 -0.00815 0.01706 0.00826 2.21965 A4 2.00838 0.00156 -0.00325 0.01884 0.01520 2.02358 A5 1.89365 -0.00360 -0.01403 0.00384 -0.01165 1.88200 A6 1.91684 0.00168 0.00809 -0.00858 -0.00042 1.91642 A7 1.86853 0.00087 0.00942 -0.02027 -0.00941 1.85912 A8 2.00046 -0.00224 -0.00306 0.00545 0.00320 2.00366 A9 1.75490 0.00145 0.00269 -0.00284 -0.00105 1.75386 A10 2.03110 0.00058 -0.00092 -0.00541 -0.00551 2.02559 A11 1.87190 -0.00246 -0.00187 -0.00034 -0.00074 1.87116 A12 1.88387 -0.00050 -0.00240 0.02058 0.01677 1.90063 A13 1.78610 -0.00093 0.00744 -0.00700 -0.00050 1.78561 A14 2.04802 -0.00124 -0.00561 -0.00722 -0.01239 2.03563 A15 1.81965 0.00494 0.00502 -0.00225 0.00260 1.82225 A16 1.99713 0.00245 0.00084 0.00096 0.00162 1.99875 A17 2.23205 -0.00430 -0.00852 0.01810 0.00934 2.24140 A18 2.05278 0.00194 0.00796 -0.02149 -0.01393 2.03885 A19 1.68040 0.00329 0.01868 0.06603 0.10407 1.78446 A20 1.58757 0.00483 0.01116 -0.00405 0.01115 1.59872 A21 2.63553 -0.00844 0.05494 -0.10361 -0.05092 2.58461 A22 2.22007 -0.00852 -0.01159 -0.01482 -0.03032 2.18975 A23 1.92512 0.00234 0.00496 -0.00525 0.00066 1.92577 A24 2.14168 -0.00048 0.00064 -0.00789 -0.00776 2.13393 A25 2.21483 -0.00187 -0.00545 0.01384 0.00784 2.22267 A26 1.99012 -0.00211 -0.00527 0.01652 0.01007 2.00019 A27 2.12004 0.00272 0.00459 -0.01122 -0.00602 2.11402 A28 2.17302 -0.00061 0.00066 -0.00532 -0.00405 2.16897 A29 2.16115 -0.00072 -0.00212 0.00702 0.00490 2.16605 A30 2.16738 -0.00098 -0.00282 0.00590 0.00308 2.17045 A31 1.95466 0.00170 0.00494 -0.01291 -0.00798 1.94668 A32 2.16398 -0.00038 -0.00184 0.00430 0.00251 2.16649 A33 2.15713 -0.00039 -0.00112 0.00423 0.00315 2.16028 A34 1.96024 0.00090 0.00351 -0.01028 -0.00672 1.95352 D1 3.11526 0.00246 0.00741 -0.00985 -0.00348 3.11178 D2 1.02313 0.00295 0.00751 0.00103 0.00732 1.03045 D3 -0.87956 0.00224 0.00773 0.00654 0.01447 -0.86509 D4 -0.01938 0.00030 0.00033 0.02840 0.02773 0.00835 D5 -2.11151 0.00080 0.00044 0.03928 0.03853 -2.07298 D6 2.26898 0.00009 0.00065 0.04479 0.04568 2.31467 D7 -0.02333 -0.00109 -0.00339 -0.01067 -0.01481 -0.03813 D8 -3.10994 -0.00330 -0.01132 0.04455 0.03270 -3.07723 D9 3.11053 0.00134 0.00434 -0.05337 -0.04999 3.06054 D10 0.02392 -0.00087 -0.00359 0.00185 -0.00248 0.02144 D11 2.71822 0.00531 -0.08677 0.11742 0.02724 2.74546 D12 -0.91427 -0.00135 -0.01291 0.02510 0.01279 -0.90149 D13 0.54083 0.00504 -0.08002 0.10476 0.02155 0.56239 D14 -3.09166 -0.00161 -0.00616 0.01243 0.00710 -3.08456 D15 -1.55399 0.00654 -0.08169 0.10794 0.02213 -1.53187 D16 1.09670 -0.00012 -0.00784 0.01562 0.00767 1.10438 D17 0.81442 -0.00216 -0.01602 0.04546 0.02858 0.84300 D18 -2.32304 -0.00141 -0.02205 0.05195 0.02919 -2.29385 D19 3.10697 -0.00037 -0.01584 0.06889 0.05268 -3.12354 D20 -0.03049 0.00037 -0.02186 0.07538 0.05329 0.02280 D21 -1.17906 0.00058 -0.00446 0.04566 0.04231 -1.13674 D22 1.96667 0.00132 -0.01049 0.05214 0.04292 2.00959 D23 -2.97840 -0.00253 -0.01197 -0.00585 -0.01869 -2.99709 D24 0.11423 -0.00078 -0.00523 -0.05377 -0.05966 0.05457 D25 -0.99206 -0.00504 -0.00446 -0.01784 -0.02286 -1.01493 D26 2.10056 -0.00329 0.00228 -0.06576 -0.06384 2.03673 D27 0.95947 -0.00076 -0.00069 -0.01104 -0.01234 0.94712 D28 -2.23109 0.00099 0.00605 -0.05896 -0.05332 -2.28441 D29 0.98521 0.00269 -0.00928 0.04821 0.03671 1.02191 D30 3.13127 0.00175 -0.00738 0.03827 0.02981 -3.12210 D31 -1.00986 0.00204 -0.00807 0.02617 0.01688 -0.99299 D32 -0.96036 0.00153 -0.00791 0.05768 0.04959 -0.91076 D33 2.12500 0.00153 -0.00510 0.07073 0.06534 2.19033 D34 2.98634 0.00236 0.00095 0.05130 0.05228 3.03862 D35 -0.21149 0.00236 0.00376 0.06435 0.06802 -0.14347 D36 1.02622 0.00084 -0.00871 0.06490 0.05718 1.08339 D37 -2.17162 0.00084 -0.00590 0.07795 0.07292 -2.09869 D38 -0.05242 -0.00140 0.01533 -0.04680 -0.02930 -0.08172 D39 1.77721 0.01044 0.15158 0.03442 0.17430 1.95151 D40 0.08991 0.00140 0.01619 -0.07222 -0.05559 0.03432 D41 -3.05596 0.00063 0.02239 -0.07895 -0.05623 -3.11219 D42 -2.99251 0.00133 0.01301 -0.08503 -0.07169 -3.06420 D43 0.14481 0.00057 0.01922 -0.09176 -0.07233 0.07248 D44 3.09576 0.00126 0.01294 -0.02375 -0.01085 3.08492 D45 -0.04331 0.00145 0.01359 -0.02916 -0.01562 -0.05893 D46 -0.11180 0.00141 0.01657 -0.00925 0.00736 -0.10444 D47 3.03231 0.00160 0.01721 -0.01467 0.00259 3.03489 D48 -2.96868 -0.00418 -0.02312 0.01079 -0.01243 -2.98111 D49 0.10282 -0.00165 -0.00746 -0.02306 -0.03062 0.07220 D50 0.17749 -0.00335 -0.02983 0.01793 -0.01179 0.16570 D51 -3.03419 -0.00082 -0.01417 -0.01592 -0.02998 -3.06417 Item Value Threshold Converged? Maximum Force 0.020565 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.250977 0.001800 NO RMS Displacement 0.056528 0.001200 NO Predicted change in Energy=-2.217415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275454 -1.067570 -0.312366 2 6 0 1.193255 -1.260567 -0.222687 3 6 0 0.373182 1.245268 -0.187709 4 6 0 -0.713903 0.209382 -0.322535 5 1 0 -0.880805 -1.969706 -0.325476 6 1 0 -1.730209 0.568710 -0.327089 7 1 0 0.037224 2.282624 -0.051056 8 1 0 1.535098 -2.288597 -0.186084 9 16 0 1.815065 -0.402631 1.442893 10 8 0 3.024764 -1.079076 1.693687 11 8 0 1.071155 0.977488 1.063099 12 6 0 1.431155 1.001263 -1.275885 13 6 0 1.882920 -0.402932 -1.246180 14 6 0 1.807159 1.953117 -2.128063 15 6 0 2.822592 -0.909083 -2.052365 16 1 0 2.583997 1.829588 -2.872008 17 1 0 1.377061 2.939459 -2.165738 18 1 0 3.448768 -0.313495 -2.704008 19 1 0 3.099147 -1.954646 -2.071294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484047 0.000000 3 C 2.405304 2.636845 0.000000 4 C 1.350165 2.409973 1.507645 0.000000 5 H 1.086494 2.194348 3.453624 2.185472 0.000000 6 H 2.189506 3.450187 2.213913 1.077968 2.676760 7 H 3.374884 3.730960 1.098930 2.221761 4.358943 8 H 2.187454 1.083994 3.719980 3.364004 2.440842 9 S 2.809511 1.974046 2.730103 3.144356 3.584768 10 O 3.862101 2.657039 3.996638 4.438796 4.485945 11 O 2.808473 2.583998 1.457186 2.386713 3.797925 12 C 2.849728 2.506331 1.537196 2.477342 3.882665 13 C 2.443835 1.502902 2.473102 2.823391 3.307665 14 C 4.093724 3.786172 2.514421 3.557568 5.085568 15 C 3.556769 2.475076 3.757363 4.092685 4.221636 16 H 4.808508 4.301410 3.526272 4.472250 5.737971 17 H 4.714030 4.631355 2.791174 3.901647 5.708277 18 H 4.489811 3.484428 4.268575 4.824172 5.210148 19 H 3.907514 2.744362 4.606325 4.720225 4.346047 6 7 8 9 10 6 H 0.000000 7 H 2.477400 0.000000 8 H 4.341234 4.812267 0.000000 9 S 4.079866 3.550098 2.507751 0.000000 10 O 5.422961 4.823956 2.686184 1.408491 0.000000 11 O 3.153943 2.003430 3.527466 1.613188 2.905803 12 C 3.328894 2.255024 3.467225 3.083839 3.960526 13 C 3.852728 3.470897 2.191008 2.689929 3.225492 14 C 4.203934 2.748673 4.673054 4.278006 5.028174 15 C 5.088069 4.685137 2.653997 3.672660 3.755353 16 H 5.165152 3.827410 5.027308 4.918580 5.431407 17 H 4.319283 2.588142 5.592546 4.937979 5.810225 18 H 5.766266 5.041490 3.728686 4.457995 4.483929 19 H 5.721211 5.604569 2.472203 4.050572 3.866166 11 12 13 14 15 11 O 0.000000 12 C 2.366645 0.000000 13 C 2.810212 1.475377 0.000000 14 C 3.417172 1.331770 2.516828 0.000000 15 C 4.041386 2.487658 1.337575 3.037931 0.000000 16 H 4.301143 2.136066 2.849381 1.082678 2.868635 17 H 3.790553 2.133394 3.503292 1.076696 4.112626 18 H 4.637971 2.799801 2.141294 2.857293 1.082340 19 H 4.747061 3.486011 2.137251 4.116196 1.081685 16 17 18 19 16 H 0.000000 17 H 1.785308 0.000000 18 H 2.317080 3.894023 0.000000 19 H 3.902173 5.189101 1.793304 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 -0.085412 -0.953952 1.729986 2 6 0 -0.513488 0.322760 1.106164 3 6 0 0.850834 -1.303728 -0.457842 4 6 0 0.637169 -1.789257 0.953399 5 1 0 -0.419426 -1.129002 2.748937 6 1 0 0.997326 -2.777989 1.187304 7 1 0 1.311322 -2.021626 -1.150821 8 1 0 -1.117394 0.974768 1.726830 9 16 0 -1.606930 -0.115261 -0.477939 10 8 0 -2.368090 1.057439 -0.648988 11 8 0 -0.465958 -1.102627 -1.048612 12 6 0 1.468458 0.103193 -0.412183 13 6 0 0.663439 0.988865 0.450526 14 6 0 2.601615 0.403042 -1.044367 15 6 0 0.931409 2.282338 0.660824 16 1 0 3.036161 1.394238 -1.074214 17 1 0 3.200972 -0.307798 -1.587278 18 1 0 1.672926 2.846287 0.109848 19 1 0 0.377242 2.907244 1.348164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4252899 1.0550882 0.9023109 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 351.1344158491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.001481 -0.006783 0.014568 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130756426465E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9996 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 0.000350416 0.002488934 0.006146870 2 6 -0.000767315 0.011091498 0.003853032 3 6 0.008850538 -0.005374236 -0.006559481 4 6 0.004286108 -0.002530490 0.006004774 5 1 -0.002637203 0.004017952 -0.001233610 6 1 -0.001215860 -0.004154411 -0.002362316 7 1 -0.001328489 0.002472055 -0.003417008 8 1 0.001048721 -0.007786849 -0.002000712 9 16 -0.038554327 -0.003515624 -0.011501287 10 8 0.024785780 -0.004790684 -0.000182103 11 8 0.003059687 0.009592290 0.009066536 12 6 -0.010846014 0.005277890 0.004828703 13 6 0.009591302 -0.007234133 -0.003235911 14 6 0.002806551 -0.000711329 -0.001979470 15 6 0.006905316 0.001000486 0.001632978 16 1 -0.000918172 -0.002093854 -0.000276996 17 1 -0.000576621 0.002063414 0.002580220 18 1 -0.004250433 -0.000231921 -0.002284558 19 1 -0.000589984 0.000419012 0.000920339 ------------------------------------------------------------------- Cartesian Forces: Max 0.038554327 RMS 0.007732759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023555915 RMS 0.003862650 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.03D-03 DEPred=-2.22D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 2.0182D+00 1.0742D+00 Trust test= 9.14D-01 RLast= 3.58D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00602 0.00908 0.01068 0.01496 Eigenvalues --- 0.01689 0.01854 0.02292 0.02677 0.02704 Eigenvalues --- 0.03126 0.03687 0.04543 0.05049 0.05941 Eigenvalues --- 0.08057 0.08295 0.08722 0.11396 0.12375 Eigenvalues --- 0.13621 0.15918 0.15925 0.16001 0.16005 Eigenvalues --- 0.16016 0.16818 0.19935 0.20951 0.24903 Eigenvalues --- 0.25170 0.27054 0.27520 0.28078 0.29289 Eigenvalues --- 0.30060 0.30556 0.31393 0.31509 0.31592 Eigenvalues --- 0.34077 0.36954 0.37229 0.37244 0.37282 Eigenvalues --- 0.41247 0.54774 0.56659 0.58874 0.75688 Eigenvalues --- 1.00762 RFO step: Lambda=-2.63425099D-03 EMin= 4.21103001D-03 Quartic linear search produced a step of 0.01472. Iteration 1 RMS(Cart)= 0.01633592 RMS(Int)= 0.00047271 Iteration 2 RMS(Cart)= 0.00047490 RMS(Int)= 0.00009280 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00009280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80444 -0.00087 0.00004 0.00032 0.00039 2.80484 R2 2.55144 -0.00597 0.00008 0.00042 0.00052 2.55196 R3 2.05318 -0.00185 0.00007 -0.00038 -0.00032 2.05286 R4 2.04845 0.00765 -0.00011 0.00514 0.00503 2.05348 R5 3.73041 -0.01058 0.00042 -0.01260 -0.01225 3.71816 R6 2.84007 0.00254 -0.00011 0.00170 0.00155 2.84162 R7 2.84904 0.00066 0.00005 0.00085 0.00089 2.84993 R8 2.07668 0.00231 0.00006 0.00167 0.00173 2.07841 R9 2.75368 0.00285 -0.00006 0.00551 0.00551 2.75919 R10 2.90488 -0.00550 0.00009 -0.00236 -0.00225 2.90263 R11 2.03706 -0.00023 0.00005 0.00064 0.00069 2.03776 R12 2.66166 0.02356 -0.00025 0.01227 0.01202 2.67368 R13 3.04848 0.00157 0.00067 -0.00261 -0.00194 3.04654 R14 2.78806 0.00516 -0.00012 0.00458 0.00444 2.79250 R15 2.51668 -0.00037 0.00001 -0.00077 -0.00076 2.51592 R16 2.52765 0.00084 0.00006 -0.00074 -0.00068 2.52697 R17 2.04596 -0.00023 0.00000 -0.00030 -0.00030 2.04566 R18 2.03466 0.00203 -0.00002 0.00093 0.00090 2.03557 R19 2.04533 -0.00121 0.00001 -0.00093 -0.00092 2.04441 R20 2.04409 -0.00057 0.00000 -0.00049 -0.00049 2.04359 A1 2.03178 0.00031 0.00001 0.00098 0.00096 2.03274 A2 2.03102 0.00449 -0.00014 0.00629 0.00613 2.03715 A3 2.21965 -0.00471 0.00012 -0.00677 -0.00668 2.21297 A4 2.02358 0.00114 0.00022 -0.00102 -0.00079 2.02279 A5 1.88200 -0.00545 -0.00017 -0.00708 -0.00730 1.87470 A6 1.91642 0.00219 -0.00001 0.00447 0.00448 1.92090 A7 1.85912 0.00210 -0.00014 0.00705 0.00699 1.86611 A8 2.00366 -0.00247 0.00005 -0.00146 -0.00141 2.00225 A9 1.75386 0.00224 -0.00002 -0.00271 -0.00276 1.75109 A10 2.02559 0.00123 -0.00008 -0.00028 -0.00034 2.02525 A11 1.87116 -0.00307 -0.00001 -0.00239 -0.00243 1.86873 A12 1.90063 -0.00065 0.00025 -0.00315 -0.00291 1.89772 A13 1.78561 -0.00014 -0.00001 0.00147 0.00147 1.78708 A14 2.03563 -0.00168 -0.00018 -0.00277 -0.00300 2.03263 A15 1.82225 0.00459 0.00004 0.00873 0.00880 1.83104 A16 1.99875 0.00258 0.00002 0.00064 0.00060 1.99934 A17 2.24140 -0.00548 0.00014 -0.00697 -0.00681 2.23459 A18 2.03885 0.00312 -0.00021 0.00587 0.00567 2.04452 A19 1.78446 -0.00335 0.00153 0.01661 0.01875 1.80321 A20 1.59872 0.00754 0.00016 0.01418 0.01443 1.61315 A21 2.58461 -0.00834 -0.00075 -0.05530 -0.05624 2.52837 A22 2.18975 -0.00917 -0.00045 -0.01593 -0.01652 2.17323 A23 1.92577 0.00317 0.00001 0.00502 0.00505 1.93082 A24 2.13393 -0.00016 -0.00011 -0.00085 -0.00097 2.13296 A25 2.22267 -0.00299 0.00012 -0.00410 -0.00400 2.21867 A26 2.00019 -0.00432 0.00015 -0.00464 -0.00453 1.99566 A27 2.11402 0.00408 -0.00009 0.00495 0.00488 2.11890 A28 2.16897 0.00024 -0.00006 -0.00031 -0.00035 2.16861 A29 2.16605 -0.00117 0.00007 -0.00284 -0.00277 2.16327 A30 2.17045 -0.00125 0.00005 -0.00197 -0.00192 2.16853 A31 1.94668 0.00241 -0.00012 0.00482 0.00470 1.95138 A32 2.16649 -0.00065 0.00004 -0.00144 -0.00141 2.16508 A33 2.16028 -0.00056 0.00005 -0.00123 -0.00120 2.15908 A34 1.95352 0.00144 -0.00010 0.00338 0.00326 1.95679 D1 3.11178 0.00189 -0.00005 0.00948 0.00942 3.12120 D2 1.03045 0.00247 0.00011 0.00629 0.00634 1.03678 D3 -0.86509 0.00152 0.00021 0.01082 0.01105 -0.85404 D4 0.00835 -0.00045 0.00041 -0.00337 -0.00303 0.00532 D5 -2.07298 0.00014 0.00057 -0.00656 -0.00611 -2.07909 D6 2.31467 -0.00081 0.00067 -0.00203 -0.00139 2.31328 D7 -0.03813 -0.00106 -0.00022 -0.01445 -0.01471 -0.05284 D8 -3.07723 -0.00392 0.00048 -0.00920 -0.00875 -3.08599 D9 3.06054 0.00182 -0.00074 0.00035 -0.00048 3.06006 D10 0.02144 -0.00105 -0.00004 0.00561 0.00547 0.02691 D11 2.74546 0.00490 0.00040 0.05556 0.05580 2.80125 D12 -0.90149 -0.00217 0.00019 0.00828 0.00858 -0.89291 D13 0.56239 0.00547 0.00032 0.05670 0.05687 0.61926 D14 -3.08456 -0.00160 0.00010 0.00943 0.00965 -3.07491 D15 -1.53187 0.00640 0.00033 0.05682 0.05700 -1.47487 D16 1.10438 -0.00067 0.00011 0.00955 0.00977 1.11415 D17 0.84300 -0.00280 0.00042 -0.00370 -0.00329 0.83971 D18 -2.29385 -0.00180 0.00043 -0.00305 -0.00265 -2.29650 D19 -3.12354 -0.00132 0.00078 -0.00219 -0.00140 -3.12494 D20 0.02280 -0.00033 0.00078 -0.00154 -0.00076 0.02204 D21 -1.13674 0.00146 0.00062 0.00391 0.00461 -1.13213 D22 2.00959 0.00246 0.00063 0.00457 0.00526 2.01485 D23 -2.99709 -0.00265 -0.00028 -0.00045 -0.00075 -2.99783 D24 0.05457 -0.00067 -0.00088 -0.00583 -0.00676 0.04781 D25 -1.01493 -0.00419 -0.00034 -0.00038 -0.00073 -1.01566 D26 2.03673 -0.00222 -0.00094 -0.00575 -0.00674 2.02999 D27 0.94712 -0.00071 -0.00018 0.00705 0.00686 0.95399 D28 -2.28441 0.00127 -0.00078 0.00168 0.00085 -2.28355 D29 1.02191 -0.00020 0.00054 0.01618 0.01657 1.03849 D30 -3.12210 -0.00026 0.00044 0.01551 0.01582 -3.10628 D31 -0.99299 -0.00027 0.00025 0.01672 0.01684 -0.97615 D32 -0.91076 0.00149 0.00073 0.00045 0.00117 -0.90960 D33 2.19033 0.00170 0.00096 0.00221 0.00318 2.19351 D34 3.03862 0.00195 0.00077 0.00672 0.00744 3.04606 D35 -0.14347 0.00215 0.00100 0.00848 0.00945 -0.13401 D36 1.08339 -0.00004 0.00084 0.00063 0.00142 1.08482 D37 -2.09869 0.00016 0.00107 0.00239 0.00344 -2.09526 D38 -0.08172 0.00114 -0.00043 -0.01639 -0.01676 -0.09848 D39 1.95151 0.00090 0.00257 -0.00243 -0.00030 1.95121 D40 0.03432 0.00187 -0.00082 -0.00004 -0.00087 0.03345 D41 -3.11219 0.00085 -0.00083 -0.00070 -0.00152 -3.11371 D42 -3.06420 0.00155 -0.00106 -0.00203 -0.00311 -3.06731 D43 0.07248 0.00054 -0.00106 -0.00269 -0.00376 0.06872 D44 3.08492 0.00105 -0.00016 -0.00038 -0.00054 3.08437 D45 -0.05893 0.00145 -0.00023 0.00559 0.00535 -0.05358 D46 -0.10444 0.00146 0.00011 0.00194 0.00205 -0.10239 D47 3.03489 0.00186 0.00004 0.00790 0.00795 3.04284 D48 -2.98111 -0.00437 -0.00018 -0.00716 -0.00733 -2.98845 D49 0.07220 -0.00086 -0.00045 0.00383 0.00339 0.07559 D50 0.16570 -0.00326 -0.00017 -0.00643 -0.00661 0.15909 D51 -3.06417 0.00024 -0.00044 0.00456 0.00411 -3.06007 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.116021 0.001800 NO RMS Displacement 0.016431 0.001200 NO Predicted change in Energy=-1.340745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280007 -1.069570 -0.308633 2 6 0 1.188640 -1.267166 -0.224705 3 6 0 0.372830 1.243275 -0.184972 4 6 0 -0.715280 0.208674 -0.326505 5 1 0 -0.893359 -1.966041 -0.324307 6 1 0 -1.733440 0.563726 -0.336153 7 1 0 0.036977 2.282506 -0.055110 8 1 0 1.527531 -2.299075 -0.191030 9 16 0 1.804486 -0.407747 1.434646 10 8 0 3.058979 -1.017681 1.671368 11 8 0 1.057574 0.975327 1.076468 12 6 0 1.431981 0.996767 -1.269755 13 6 0 1.883590 -0.410066 -1.246273 14 6 0 1.814663 1.949429 -2.117417 15 6 0 2.822772 -0.912638 -2.054669 16 1 0 2.593604 1.822118 -2.858285 17 1 0 1.391055 2.939334 -2.148254 18 1 0 3.444154 -0.313756 -2.707072 19 1 0 3.095421 -1.958816 -2.080209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484255 0.000000 3 C 2.406395 2.639969 0.000000 4 C 1.350441 2.411095 1.508116 0.000000 5 H 1.086327 2.198424 3.452877 2.181995 0.000000 6 H 2.186522 3.450092 2.218337 1.078334 2.665633 7 H 3.376561 3.735674 1.099847 2.222684 4.357539 8 H 2.189225 1.086654 3.725803 3.367100 2.447321 9 S 2.796809 1.967565 2.720050 3.135419 3.577788 10 O 3.882257 2.674976 3.971562 4.443025 4.528032 11 O 2.808778 2.595959 1.460103 2.387279 3.797362 12 C 2.850334 2.505341 1.536008 2.474175 3.883209 13 C 2.448523 1.503721 2.478364 2.825410 3.313989 14 C 4.095571 3.784276 2.512346 3.555026 5.087193 15 C 3.563777 2.478879 3.761109 4.094107 4.232427 16 H 4.808350 4.295736 3.523280 4.467867 5.738476 17 H 4.716775 4.629865 2.787091 3.900246 5.710344 18 H 4.493678 3.486901 4.268298 4.820885 5.217436 19 H 3.914429 2.749016 4.610619 4.721752 4.358166 6 7 8 9 10 6 H 0.000000 7 H 2.483459 0.000000 8 H 4.341730 4.819866 0.000000 9 S 4.073869 3.546960 2.509312 0.000000 10 O 5.431230 4.796295 2.730537 1.414853 0.000000 11 O 3.155103 2.007686 3.542474 1.612161 2.886452 12 C 3.328517 2.252670 3.469200 3.070050 3.918587 13 C 3.854801 3.475456 2.192868 2.682087 3.203648 14 C 4.205010 2.743031 4.673671 4.263043 4.970609 15 C 5.088420 4.686986 2.659512 3.669760 3.734993 16 H 5.164108 3.821792 5.023445 4.901456 5.366450 17 H 4.323158 2.578023 5.593771 4.920473 5.747125 18 H 5.761832 5.038089 3.734354 4.455466 4.451360 19 H 5.720389 5.607488 2.478518 4.052966 3.867996 11 12 13 14 15 11 O 0.000000 12 C 2.376006 0.000000 13 C 2.827852 1.477728 0.000000 14 C 3.423881 1.331369 2.516120 0.000000 15 C 4.060093 2.489221 1.337216 3.035070 0.000000 16 H 4.307985 2.134011 2.843475 1.082517 2.859583 17 H 3.790431 2.132370 3.503518 1.077175 4.110506 18 H 4.655392 2.798606 2.139759 2.850428 1.081853 19 H 4.767245 3.487024 2.136027 4.112919 1.081424 16 17 18 19 16 H 0.000000 17 H 1.788418 0.000000 18 H 2.303966 3.887169 0.000000 19 H 3.892645 5.186652 1.794657 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 -0.087493 -0.976303 1.723550 2 6 0 -0.507727 0.313854 1.121956 3 6 0 0.833720 -1.304522 -0.475172 4 6 0 0.631456 -1.802805 0.933806 5 1 0 -0.410429 -1.168110 2.742878 6 1 0 0.988705 -2.794572 1.160905 7 1 0 1.291916 -2.015925 -1.177757 8 1 0 -1.102412 0.963131 1.758828 9 16 0 -1.606285 -0.102566 -0.456358 10 8 0 -2.323243 1.096512 -0.679945 11 8 0 -0.491960 -1.103215 -1.053055 12 6 0 1.456949 0.098187 -0.417612 13 6 0 0.667120 0.983014 0.463826 14 6 0 2.583853 0.400881 -1.058711 15 6 0 0.948946 2.271373 0.684846 16 1 0 3.020189 1.391347 -1.079445 17 1 0 3.169938 -0.306403 -1.621348 18 1 0 1.694207 2.831262 0.135741 19 1 0 0.409112 2.891885 1.387001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4140308 1.0629676 0.9077491 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 351.1779058464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004282 -0.001553 0.004060 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155766242106E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9995 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 0.000427288 0.003011438 0.004242670 2 6 0.000351919 0.010510337 0.003911258 3 6 0.007994328 -0.005110728 -0.005980869 4 6 0.004299565 -0.002835304 0.007034022 5 1 -0.002110543 0.003590474 -0.000974723 6 1 -0.000857908 -0.003626178 -0.002290016 7 1 -0.001120819 0.001974570 -0.003058507 8 1 0.000666609 -0.006449083 -0.001889889 9 16 -0.033494760 -0.009140038 -0.005903583 10 8 0.020751367 -0.001500636 -0.002634897 11 8 0.001614823 0.010891965 0.004830965 12 6 -0.009557578 0.003691864 0.005485665 13 6 0.007572008 -0.005835713 -0.002798557 14 6 0.002937224 -0.000115645 -0.001884308 15 6 0.005929255 0.000701391 0.001487074 16 1 -0.000960206 -0.001788897 -0.000568296 17 1 -0.000434774 0.001874455 0.002214836 18 1 -0.003754074 -0.000199953 -0.002215366 19 1 -0.000253726 0.000355682 0.000992520 ------------------------------------------------------------------- Cartesian Forces: Max 0.033494760 RMS 0.006747038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018605466 RMS 0.003387125 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -2.50D-03 DEPred=-1.34D-03 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.0182D+00 3.9248D-01 Trust test= 1.87D+00 RLast= 1.31D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00596 0.00673 0.00997 0.01474 Eigenvalues --- 0.01641 0.01867 0.02282 0.02671 0.02708 Eigenvalues --- 0.02717 0.03233 0.04477 0.04889 0.06868 Eigenvalues --- 0.08051 0.08273 0.09472 0.11482 0.11657 Eigenvalues --- 0.13951 0.14752 0.15916 0.15959 0.16002 Eigenvalues --- 0.16017 0.16020 0.18513 0.20049 0.22509 Eigenvalues --- 0.25058 0.25752 0.27393 0.27702 0.28186 Eigenvalues --- 0.29328 0.30559 0.31022 0.31453 0.31552 Eigenvalues --- 0.31635 0.35471 0.37202 0.37230 0.37280 Eigenvalues --- 0.37323 0.54838 0.56797 0.58195 0.72364 Eigenvalues --- 0.85464 RFO step: Lambda=-5.82651334D-03 EMin= 2.16884709D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05377691 RMS(Int)= 0.00223627 Iteration 2 RMS(Cart)= 0.00218441 RMS(Int)= 0.00088748 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00088747 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80484 -0.00107 0.00079 -0.00736 -0.00695 2.79789 R2 2.55196 -0.00587 0.00104 -0.00773 -0.00761 2.54435 R3 2.05286 -0.00176 -0.00063 -0.00361 -0.00424 2.04862 R4 2.05348 0.00627 0.01006 0.01650 0.02655 2.08003 R5 3.71816 -0.01025 -0.02450 -0.02855 -0.05299 3.66516 R6 2.84162 0.00178 0.00310 0.00505 0.00771 2.84933 R7 2.84993 -0.00002 0.00178 -0.00042 0.00095 2.85088 R8 2.07841 0.00185 0.00346 0.00400 0.00746 2.08587 R9 2.75919 0.00107 0.01102 -0.00032 0.01104 2.77023 R10 2.90263 -0.00530 -0.00449 -0.01928 -0.02308 2.87955 R11 2.03776 -0.00036 0.00138 -0.00049 0.00090 2.03865 R12 2.67368 0.01861 0.02404 0.02677 0.05081 2.72449 R13 3.04654 0.00382 -0.00388 0.00801 0.00477 3.05131 R14 2.79250 0.00384 0.00889 0.00778 0.01693 2.80943 R15 2.51592 0.00057 -0.00152 0.00246 0.00095 2.51687 R16 2.52697 0.00087 -0.00136 0.00024 -0.00111 2.52586 R17 2.04566 -0.00009 -0.00061 -0.00032 -0.00092 2.04474 R18 2.03557 0.00183 0.00181 0.00471 0.00652 2.04209 R19 2.04441 -0.00093 -0.00184 -0.00169 -0.00353 2.04088 R20 2.04359 -0.00043 -0.00099 -0.00061 -0.00160 2.04200 A1 2.03274 0.00039 0.00192 -0.00442 -0.00320 2.02954 A2 2.03715 0.00374 0.01225 0.02149 0.03389 2.07103 A3 2.21297 -0.00407 -0.01336 -0.01810 -0.03122 2.18175 A4 2.02279 0.00117 -0.00158 -0.00591 -0.00780 2.01499 A5 1.87470 -0.00491 -0.01460 -0.02632 -0.04198 1.83272 A6 1.92090 0.00165 0.00897 0.01078 0.02057 1.94148 A7 1.86611 0.00166 0.01398 0.01654 0.03145 1.89756 A8 2.00225 -0.00225 -0.00282 -0.01401 -0.01651 1.98574 A9 1.75109 0.00255 -0.00553 0.02172 0.01561 1.76670 A10 2.02525 0.00128 -0.00067 -0.00440 -0.00558 2.01967 A11 1.86873 -0.00296 -0.00487 -0.01172 -0.01570 1.85304 A12 1.89772 -0.00046 -0.00582 0.01180 0.00600 1.90372 A13 1.78708 -0.00015 0.00294 0.00773 0.01142 1.79850 A14 2.03263 -0.00160 -0.00600 -0.00717 -0.01293 2.01970 A15 1.83104 0.00411 0.01759 0.00312 0.01918 1.85022 A16 1.99934 0.00237 0.00119 0.01122 0.01032 2.00966 A17 2.23459 -0.00474 -0.01361 -0.02009 -0.03491 2.19968 A18 2.04452 0.00262 0.01134 0.01916 0.02932 2.07384 A19 1.80321 -0.00335 0.03750 -0.03519 0.00506 1.80827 A20 1.61315 0.00606 0.02887 0.02177 0.04990 1.66306 A21 2.52837 -0.00815 -0.11249 -0.00236 -0.11576 2.41261 A22 2.17323 -0.00792 -0.03303 -0.02049 -0.05609 2.11714 A23 1.93082 0.00279 0.01010 0.01048 0.01964 1.95046 A24 2.13296 -0.00011 -0.00194 0.00262 0.00114 2.13409 A25 2.21867 -0.00268 -0.00799 -0.01298 -0.02051 2.19816 A26 1.99566 -0.00357 -0.00906 -0.01353 -0.02450 1.97116 A27 2.11890 0.00325 0.00976 0.01215 0.02284 2.14173 A28 2.16861 0.00032 -0.00070 0.00136 0.00161 2.17022 A29 2.16327 -0.00087 -0.00555 -0.00412 -0.00972 2.15356 A30 2.16853 -0.00107 -0.00385 -0.00633 -0.01023 2.15830 A31 1.95138 0.00194 0.00939 0.01053 0.01987 1.97125 A32 2.16508 -0.00055 -0.00283 -0.00359 -0.00659 2.15849 A33 2.15908 -0.00047 -0.00240 -0.00291 -0.00547 2.15362 A34 1.95679 0.00119 0.00653 0.00721 0.01358 1.97036 D1 3.12120 0.00172 0.01883 -0.04666 -0.02830 3.09290 D2 1.03678 0.00247 0.01267 -0.04476 -0.03322 1.00356 D3 -0.85404 0.00117 0.02211 -0.06188 -0.03935 -0.89339 D4 0.00532 -0.00028 -0.00606 -0.00596 -0.01154 -0.00622 D5 -2.07909 0.00047 -0.01222 -0.00405 -0.01646 -2.09555 D6 2.31328 -0.00083 -0.00278 -0.02117 -0.02260 2.29068 D7 -0.05284 -0.00043 -0.02942 0.11171 0.08244 0.02960 D8 -3.08599 -0.00351 -0.01751 -0.00714 -0.02214 -3.10812 D9 3.06006 0.00195 -0.00096 0.06700 0.06562 3.12568 D10 0.02691 -0.00114 0.01095 -0.05185 -0.03895 -0.01204 D11 2.80125 0.00512 0.11160 -0.07580 0.03474 2.83599 D12 -0.89291 -0.00248 0.01715 -0.08350 -0.06768 -0.96059 D13 0.61926 0.00563 0.11374 -0.06299 0.05080 0.67006 D14 -3.07491 -0.00197 0.01930 -0.07068 -0.05161 -3.12652 D15 -1.47487 0.00633 0.11399 -0.06368 0.04913 -1.42574 D16 1.11415 -0.00126 0.01955 -0.07137 -0.05329 1.06086 D17 0.83971 -0.00251 -0.00659 -0.04683 -0.05328 0.78643 D18 -2.29650 -0.00165 -0.00529 -0.04117 -0.04663 -2.34312 D19 -3.12494 -0.00132 -0.00281 -0.05786 -0.06005 3.09819 D20 0.02204 -0.00046 -0.00151 -0.05220 -0.05340 -0.03136 D21 -1.13213 0.00121 0.00922 -0.03141 -0.02088 -1.15302 D22 2.01485 0.00207 0.01051 -0.02575 -0.01423 2.00062 D23 -2.99783 -0.00271 -0.00149 -0.08230 -0.08441 -3.08225 D24 0.04781 -0.00048 -0.01352 0.02030 0.00796 0.05577 D25 -1.01566 -0.00418 -0.00146 -0.08295 -0.08367 -1.09933 D26 2.02999 -0.00194 -0.01349 0.01965 0.00870 2.03869 D27 0.95399 -0.00112 0.01373 -0.07955 -0.06650 0.88749 D28 -2.28355 0.00112 0.00170 0.02305 0.02588 -2.25768 D29 1.03849 -0.00077 0.03315 -0.09643 -0.06264 0.97584 D30 -3.10628 -0.00074 0.03164 -0.10290 -0.07049 3.10641 D31 -0.97615 -0.00085 0.03367 -0.10610 -0.07130 -1.04745 D32 -0.90960 0.00158 0.00233 -0.02422 -0.02251 -0.93211 D33 2.19351 0.00168 0.00636 -0.02135 -0.01521 2.17830 D34 3.04606 0.00169 0.01488 -0.02295 -0.00842 3.03764 D35 -0.13401 0.00179 0.01891 -0.02007 -0.00112 -0.13513 D36 1.08482 0.00000 0.00285 -0.03087 -0.02828 1.05654 D37 -2.09526 0.00010 0.00687 -0.02799 -0.02098 -2.11624 D38 -0.09848 0.00179 -0.03353 0.13125 0.09759 -0.00089 D39 1.95121 -0.00116 -0.00060 0.09763 0.09474 2.04595 D40 0.03345 0.00152 -0.00173 0.07719 0.07562 0.10907 D41 -3.11371 0.00064 -0.00304 0.07138 0.06891 -3.04479 D42 -3.06731 0.00133 -0.00621 0.07366 0.06735 -2.99996 D43 0.06872 0.00046 -0.00752 0.06786 0.06064 0.12937 D44 3.08437 0.00122 -0.00109 0.05162 0.05043 3.13480 D45 -0.05358 0.00135 0.01070 0.02176 0.03237 -0.02121 D46 -0.10239 0.00148 0.00410 0.05562 0.05983 -0.04257 D47 3.04284 0.00161 0.01590 0.02576 0.04176 3.08460 D48 -2.98845 -0.00398 -0.01467 -0.06887 -0.08342 -3.07186 D49 0.07559 -0.00101 0.00677 -0.05624 -0.04935 0.02623 D50 0.15909 -0.00303 -0.01322 -0.06258 -0.07593 0.08316 D51 -3.06007 -0.00005 0.00822 -0.04996 -0.04186 -3.10193 Item Value Threshold Converged? Maximum Force 0.018605 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.205176 0.001800 NO RMS Displacement 0.053670 0.001200 NO Predicted change in Energy=-5.267167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283373 -1.053524 -0.319278 2 6 0 1.178799 -1.274116 -0.245084 3 6 0 0.405024 1.252572 -0.167708 4 6 0 -0.696953 0.226462 -0.260835 5 1 0 -0.937258 -1.916431 -0.374630 6 1 0 -1.721749 0.563364 -0.271634 7 1 0 0.075791 2.300648 -0.060445 8 1 0 1.498919 -2.327242 -0.245819 9 16 0 1.725529 -0.458428 1.427484 10 8 0 3.021205 -1.038156 1.679970 11 8 0 1.099098 0.992652 1.097083 12 6 0 1.425043 0.989219 -1.268687 13 6 0 1.912147 -0.415190 -1.244038 14 6 0 1.778782 1.924091 -2.148890 15 6 0 2.885979 -0.889431 -2.027181 16 1 0 2.505156 1.758734 -2.933634 17 1 0 1.362746 2.921319 -2.163254 18 1 0 3.463290 -0.275810 -2.702869 19 1 0 3.203996 -1.922136 -2.021419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480579 0.000000 3 C 2.411419 2.643647 0.000000 4 C 1.346412 2.402172 1.508619 0.000000 5 H 1.084084 2.215185 3.447770 2.159325 0.000000 6 H 2.164607 3.433689 2.238073 1.078808 2.602963 7 H 3.383262 3.745618 1.103794 2.222507 4.348417 8 H 2.191875 1.100705 3.744032 3.368008 2.473926 9 S 2.727820 1.939521 2.686241 3.031157 3.530413 10 O 3.862314 2.675065 3.937734 4.380717 4.545566 11 O 2.846777 2.635527 1.465945 2.378401 3.843884 12 C 2.827164 2.496214 1.523794 2.469905 3.850013 13 C 2.466365 1.507800 2.492255 2.861085 3.335970 14 C 4.057851 3.770012 2.502645 3.546261 5.027373 15 C 3.603978 2.497662 3.768416 4.147602 4.289848 16 H 4.745476 4.264470 3.509573 4.443559 5.648500 17 H 4.680740 4.616805 2.772030 3.888935 5.647390 18 H 4.508196 3.500888 4.256288 4.850096 5.241865 19 H 3.976621 2.770689 4.620526 4.788897 4.456672 6 7 8 9 10 6 H 0.000000 7 H 2.508765 0.000000 8 H 4.327698 4.845309 0.000000 9 S 3.976781 3.542325 2.518682 0.000000 10 O 5.373010 4.780389 2.772682 1.441739 0.000000 11 O 3.164626 2.024323 3.603462 1.614686 2.856297 12 C 3.328328 2.236107 3.471401 3.074948 3.918234 13 C 3.886944 3.485523 2.196165 2.678380 3.188717 14 C 4.198736 2.720951 4.666244 4.297637 4.997869 15 C 5.140401 4.684209 2.676656 3.669757 3.712597 16 H 5.136329 3.801408 4.993201 4.954086 5.419801 17 H 4.318829 2.542300 5.589498 4.944461 5.761797 18 H 5.787896 5.009560 3.755559 4.484749 4.470559 19 H 5.788127 5.609188 2.494825 4.027808 3.809871 11 12 13 14 15 11 O 0.000000 12 C 2.388121 0.000000 13 C 2.850248 1.486688 0.000000 14 C 3.444691 1.331869 2.511729 0.000000 15 C 4.061552 2.497794 1.336625 3.025988 0.000000 16 H 4.337115 2.128579 2.816441 1.082028 2.824794 17 H 3.797245 2.130057 3.504154 1.080628 4.106163 18 H 4.651670 2.794929 2.133931 2.825602 1.079987 19 H 4.759374 3.493890 2.131685 4.103772 1.080578 16 17 18 19 16 H 0.000000 17 H 1.802829 0.000000 18 H 2.260673 3.863303 0.000000 19 H 3.856075 5.183568 1.800555 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 -0.133227 -0.941699 1.722306 2 6 0 -0.495557 0.359253 1.115384 3 6 0 0.785172 -1.319727 -0.475097 4 6 0 0.501822 -1.817379 0.920606 5 1 0 -0.426647 -1.136898 2.747508 6 1 0 0.810297 -2.815566 1.189477 7 1 0 1.252849 -2.049792 -1.158212 8 1 0 -1.056159 1.045870 1.767942 9 16 0 -1.602382 -0.090269 -0.412560 10 8 0 -2.273682 1.147798 -0.721036 11 8 0 -0.520875 -1.076262 -1.094742 12 6 0 1.469767 0.038959 -0.389939 13 6 0 0.692317 0.996604 0.439958 14 6 0 2.642232 0.282350 -0.973002 15 6 0 1.005486 2.286676 0.595547 16 1 0 3.141307 1.241412 -0.929297 17 1 0 3.200676 -0.458269 -1.527419 18 1 0 1.814527 2.773864 0.071647 19 1 0 0.449645 2.961166 1.230963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4240607 1.0717511 0.9042830 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 351.2269583364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.008355 0.005260 0.016431 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212473035014E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9994 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 -0.001087400 0.001043868 0.004374750 2 6 0.005420594 0.003694856 0.000360270 3 6 0.003595028 -0.002877629 0.002658924 4 6 0.000917852 0.000862710 -0.003279198 5 1 -0.000261358 0.000376760 -0.000197951 6 1 -0.000200156 -0.000336749 0.000003238 7 1 -0.000381203 0.000380868 -0.001201306 8 1 -0.000539585 -0.000300159 -0.000697347 9 16 -0.007793365 -0.023290889 0.006963417 10 8 0.003028814 0.007936134 -0.006533846 11 8 -0.001658209 0.013923434 -0.002996787 12 6 -0.001594354 -0.001504002 0.001237958 13 6 -0.000876139 -0.001116073 -0.001022038 14 6 0.000321664 0.000630439 -0.001880891 15 6 0.001419095 0.000289404 0.002435220 16 1 -0.000107361 -0.000055600 -0.000180163 17 1 0.000808251 0.000502216 0.000864718 18 1 -0.001149280 -0.000131632 -0.001198171 19 1 0.000137110 -0.000027956 0.000289205 ------------------------------------------------------------------- Cartesian Forces: Max 0.023290889 RMS 0.004405664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010505328 RMS 0.002018863 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 DE= -5.67D-03 DEPred=-5.27D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.0182D+00 1.2816D+00 Trust test= 1.08D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00618 0.00666 0.00984 0.01462 Eigenvalues --- 0.01604 0.01862 0.02205 0.02351 0.02694 Eigenvalues --- 0.02736 0.03246 0.04552 0.04953 0.07069 Eigenvalues --- 0.07980 0.08203 0.09277 0.11053 0.11604 Eigenvalues --- 0.13512 0.15716 0.15972 0.16002 0.16007 Eigenvalues --- 0.16030 0.16108 0.18343 0.20079 0.23501 Eigenvalues --- 0.25119 0.26195 0.27525 0.27694 0.28718 Eigenvalues --- 0.29328 0.30565 0.31072 0.31439 0.31570 Eigenvalues --- 0.31627 0.35160 0.37208 0.37230 0.37286 Eigenvalues --- 0.37297 0.54847 0.56424 0.58364 0.74293 Eigenvalues --- 0.88952 RFO step: Lambda=-1.27692179D-02 EMin= 2.10637144D-03 Quartic linear search produced a step of 0.52791. Iteration 1 RMS(Cart)= 0.05535941 RMS(Int)= 0.04613506 Iteration 2 RMS(Cart)= 0.05042103 RMS(Int)= 0.00805891 Iteration 3 RMS(Cart)= 0.00942817 RMS(Int)= 0.00150876 Iteration 4 RMS(Cart)= 0.00018442 RMS(Int)= 0.00149770 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00149770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79789 0.00123 -0.00367 0.00844 0.00384 2.80173 R2 2.54435 0.00053 -0.00402 0.00714 0.00261 2.54696 R3 2.04862 -0.00013 -0.00224 0.00352 0.00129 2.04991 R4 2.08003 0.00013 0.01402 -0.00005 0.01397 2.09400 R5 3.66516 -0.00498 -0.02798 -0.00921 -0.03722 3.62794 R6 2.84933 -0.00168 0.00407 -0.00396 -0.00006 2.84926 R7 2.85088 -0.00005 0.00050 0.00516 0.00614 2.85702 R8 2.08587 0.00036 0.00394 0.00751 0.01145 2.09732 R9 2.77023 -0.00165 0.00583 0.00968 0.01642 2.78665 R10 2.87955 -0.00031 -0.01218 -0.00056 -0.01324 2.86632 R11 2.03865 0.00008 0.00047 0.00461 0.00509 2.04374 R12 2.72449 -0.00161 0.02682 0.02124 0.04806 2.77255 R13 3.05131 0.01051 0.00252 0.05845 0.06250 3.11381 R14 2.80943 -0.00077 0.00894 -0.00296 0.00500 2.81443 R15 2.51687 0.00182 0.00050 0.00097 0.00147 2.51834 R16 2.52586 -0.00064 -0.00059 -0.00070 -0.00129 2.52457 R17 2.04474 0.00007 -0.00049 -0.00005 -0.00054 2.04420 R18 2.04209 0.00014 0.00344 -0.00013 0.00332 2.04541 R19 2.04088 0.00006 -0.00186 -0.00106 -0.00292 2.03796 R20 2.04200 0.00007 -0.00084 -0.00093 -0.00177 2.04022 A1 2.02954 -0.00008 -0.00169 0.00045 -0.00309 2.02645 A2 2.07103 0.00050 0.01789 0.00549 0.02395 2.09499 A3 2.18175 -0.00034 -0.01648 -0.00411 -0.02002 2.16173 A4 2.01499 0.00134 -0.00412 0.01988 0.01613 2.03113 A5 1.83272 -0.00161 -0.02216 -0.02977 -0.05224 1.78048 A6 1.94148 -0.00047 0.01086 0.01040 0.02209 1.96357 A7 1.89756 -0.00039 0.01660 0.00509 0.02293 1.92048 A8 1.98574 -0.00108 -0.00872 -0.00987 -0.01941 1.96633 A9 1.76670 0.00227 0.00824 -0.00088 0.00639 1.77310 A10 2.01967 0.00049 -0.00294 -0.00751 -0.01114 2.00853 A11 1.85304 0.00009 -0.00829 0.01201 0.00225 1.85528 A12 1.90372 -0.00110 0.00317 -0.00753 -0.00412 1.89960 A13 1.79850 -0.00052 0.00603 -0.00980 -0.00297 1.79553 A14 2.01970 -0.00042 -0.00683 -0.01402 -0.02140 1.99830 A15 1.85022 0.00174 0.01013 0.03448 0.04524 1.89546 A16 2.00966 0.00053 0.00545 0.00297 0.00731 2.01697 A17 2.19968 -0.00065 -0.01843 -0.00293 -0.02201 2.17767 A18 2.07384 0.00012 0.01548 -0.00025 0.01460 2.08844 A19 1.80827 -0.00102 0.00267 0.10480 0.09958 1.90785 A20 1.66306 0.00112 0.02634 0.04211 0.06688 1.72994 A21 2.41261 -0.00765 -0.06111 -0.40175 -0.45819 1.95442 A22 2.11714 -0.00364 -0.02961 -0.06875 -0.09769 2.01946 A23 1.95046 0.00060 0.01037 0.00532 0.01449 1.96495 A24 2.13409 0.00014 0.00060 -0.00639 -0.00526 2.12884 A25 2.19816 -0.00073 -0.01083 0.00140 -0.00889 2.18928 A26 1.97116 0.00078 -0.01293 0.00553 -0.00805 1.96311 A27 2.14173 -0.00090 0.01206 -0.00074 0.01158 2.15331 A28 2.17022 0.00012 0.00085 -0.00457 -0.00347 2.16675 A29 2.15356 0.00009 -0.00513 -0.00178 -0.00706 2.14649 A30 2.15830 -0.00014 -0.00540 -0.00001 -0.00557 2.15273 A31 1.97125 0.00006 0.01049 0.00224 0.01258 1.98383 A32 2.15849 -0.00011 -0.00348 -0.00069 -0.00438 2.15411 A33 2.15362 -0.00005 -0.00289 -0.00038 -0.00348 2.15014 A34 1.97036 0.00019 0.00717 0.00159 0.00854 1.97890 D1 3.09290 0.00200 -0.01494 0.05178 0.03684 3.12974 D2 1.00356 0.00284 -0.01754 0.05475 0.03582 1.03938 D3 -0.89339 0.00124 -0.02078 0.06637 0.04623 -0.84716 D4 -0.00622 0.00025 -0.00609 0.00689 0.00084 -0.00537 D5 -2.09555 0.00109 -0.00869 0.00987 -0.00018 -2.09573 D6 2.29068 -0.00052 -0.01193 0.02148 0.01023 2.30091 D7 0.02960 -0.00124 0.04352 -0.08984 -0.04670 -0.01711 D8 -3.10812 -0.00147 -0.01169 -0.02419 -0.03463 3.14043 D9 3.12568 0.00067 0.03464 -0.04148 -0.00795 3.11773 D10 -0.01204 0.00044 -0.02056 0.02417 0.00412 -0.00792 D11 2.83599 0.00649 0.01834 0.40065 0.42134 -3.02586 D12 -0.96059 -0.00205 -0.03573 0.01745 -0.01882 -0.97941 D13 0.67006 0.00607 0.02682 0.39173 0.42081 1.09087 D14 -3.12652 -0.00248 -0.02724 0.00853 -0.01935 3.13731 D15 -1.42574 0.00631 0.02593 0.40124 0.42976 -0.99598 D16 1.06086 -0.00224 -0.02813 0.01805 -0.01040 1.05046 D17 0.78643 -0.00048 -0.02813 0.00856 -0.01906 0.76737 D18 -2.34312 -0.00069 -0.02461 -0.01069 -0.03534 -2.37847 D19 3.09819 -0.00001 -0.03170 0.03782 0.00711 3.10530 D20 -0.03136 -0.00022 -0.02819 0.01856 -0.00917 -0.04053 D21 -1.15302 0.00040 -0.01102 0.03894 0.02916 -1.12386 D22 2.00062 0.00019 -0.00751 0.01969 0.01287 2.01349 D23 -3.08225 -0.00089 -0.04456 0.01604 -0.02817 -3.11042 D24 0.05577 -0.00068 0.00420 -0.04456 -0.03967 0.01610 D25 -1.09933 -0.00122 -0.04417 0.00788 -0.03618 -1.13551 D26 2.03869 -0.00101 0.00460 -0.05273 -0.04768 1.99101 D27 0.88749 0.00032 -0.03510 0.05034 0.01561 0.90309 D28 -2.25768 0.00053 0.01366 -0.01027 0.00411 -2.25357 D29 0.97584 -0.00059 -0.03307 0.05610 0.02456 1.00040 D30 3.10641 -0.00025 -0.03721 0.04826 0.01149 3.11790 D31 -1.04745 -0.00019 -0.03764 0.04322 0.00647 -1.04097 D32 -0.93211 -0.00005 -0.01188 0.01936 0.00729 -0.92482 D33 2.17830 0.00012 -0.00803 0.03040 0.02253 2.20083 D34 3.03764 0.00069 -0.00444 0.05025 0.04547 3.08311 D35 -0.13513 0.00086 -0.00059 0.06128 0.06071 -0.07443 D36 1.05654 0.00041 -0.01493 0.04717 0.03142 1.08796 D37 -2.11624 0.00058 -0.01107 0.05821 0.04666 -2.06957 D38 -0.00089 0.00169 0.05152 -0.05410 -0.00478 -0.00567 D39 2.04595 -0.00375 0.05001 -0.10001 -0.04078 2.00516 D40 0.10907 0.00017 0.03992 -0.03686 0.00297 0.11204 D41 -3.04479 0.00038 0.03638 -0.01721 0.01952 -3.02527 D42 -2.99996 -0.00003 0.03555 -0.04822 -0.01300 -3.01295 D43 0.12937 0.00018 0.03201 -0.02857 0.00355 0.13292 D44 3.13480 0.00006 0.02662 -0.02841 -0.00181 3.13300 D45 -0.02121 0.00097 0.01709 0.01384 0.03090 0.00969 D46 -0.04257 0.00029 0.03158 -0.01570 0.01590 -0.02666 D47 3.08460 0.00119 0.02205 0.02654 0.04861 3.13321 D48 -3.07186 -0.00128 -0.04404 -0.00243 -0.04618 -3.11804 D49 0.02623 -0.00013 -0.02605 0.01350 -0.01226 0.01397 D50 0.08316 -0.00153 -0.04008 -0.02397 -0.06435 0.01881 D51 -3.10193 -0.00037 -0.02210 -0.00805 -0.03043 -3.13236 Item Value Threshold Converged? Maximum Force 0.010505 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.903885 0.001800 NO RMS Displacement 0.107924 0.001200 NO Predicted change in Energy=-1.187535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315076 -1.076141 -0.313871 2 6 0 1.146041 -1.325393 -0.279999 3 6 0 0.422688 1.223384 -0.144190 4 6 0 -0.697966 0.214891 -0.257451 5 1 0 -1.006771 -1.909565 -0.374492 6 1 0 -1.724451 0.555059 -0.273491 7 1 0 0.097243 2.281643 -0.067089 8 1 0 1.465431 -2.385903 -0.314397 9 16 0 1.646235 -0.541987 1.399822 10 8 0 3.107732 -0.559840 1.527485 11 8 0 1.066659 0.981754 1.160209 12 6 0 1.435589 0.955261 -1.240910 13 6 0 1.902030 -0.459073 -1.255360 14 6 0 1.824002 1.905676 -2.090493 15 6 0 2.883270 -0.917099 -2.037744 16 1 0 2.550626 1.734651 -2.873394 17 1 0 1.456603 2.923125 -2.053448 18 1 0 3.438608 -0.293754 -2.720442 19 1 0 3.203680 -1.948090 -2.041610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482611 0.000000 3 C 2.420930 2.652913 0.000000 4 C 1.347795 2.402778 1.511870 0.000000 5 H 1.084764 2.232663 3.451342 2.149971 0.000000 6 H 2.156103 3.431597 2.252461 1.081500 2.568976 7 H 3.391994 3.762448 1.109852 2.222624 4.345063 8 H 2.210357 1.108095 3.760749 3.383439 2.518390 9 S 2.658723 1.919823 2.645293 2.968956 3.472305 10 O 3.920813 2.775123 3.630957 4.274289 4.729526 11 O 2.883927 2.720924 1.474632 2.389924 3.874809 12 C 2.837397 2.491701 1.516790 2.463208 3.863034 13 C 2.486509 1.507766 2.500762 2.865314 3.367637 14 C 4.077165 3.765279 2.493452 3.546705 5.051139 15 C 3.636818 2.504863 3.771164 4.156452 4.345551 16 H 4.760668 4.249992 3.498296 4.439164 5.672733 17 H 4.707345 4.614268 2.757420 3.899013 5.678204 18 H 4.527014 3.503699 4.246712 4.841104 5.279746 19 H 4.015846 2.779371 4.625188 4.804638 4.528649 6 7 8 9 10 6 H 0.000000 7 H 2.518385 0.000000 8 H 4.338925 4.870224 0.000000 9 S 3.919823 3.538940 2.524136 0.000000 10 O 5.276032 4.436186 3.069884 1.467171 0.000000 11 O 3.166679 2.033652 3.697917 1.647759 2.584064 12 C 3.328950 2.219980 3.467376 3.042958 3.571500 13 C 3.891515 3.490095 2.188310 2.668763 3.034485 14 C 4.209178 2.686486 4.658405 4.266727 4.562511 15 C 5.148876 4.677326 2.671624 3.672578 3.590109 16 H 5.140741 3.767444 4.970421 4.925585 4.994277 17 H 4.346848 2.490980 5.586604 4.895716 5.261213 18 H 5.776264 4.983741 3.749609 4.500089 4.269095 19 H 5.803315 5.607078 2.489268 4.030660 3.830782 11 12 13 14 15 11 O 0.000000 12 C 2.429441 0.000000 13 C 2.934075 1.489335 0.000000 14 C 3.463274 1.332646 2.509099 0.000000 15 C 4.139157 2.497290 1.335944 3.015442 0.000000 16 H 4.363366 2.125032 2.801989 1.081742 2.800133 17 H 3.774727 2.129119 3.503514 1.082384 4.096699 18 H 4.723613 2.785883 2.129523 2.800229 1.078441 19 H 4.837612 3.492380 2.128298 4.093582 1.079638 16 17 18 19 16 H 0.000000 17 H 1.811537 0.000000 18 H 2.219535 3.836865 0.000000 19 H 3.831570 5.175050 1.803560 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 -0.296198 -1.015443 1.699588 2 6 0 -0.420938 0.379249 1.212342 3 6 0 0.508939 -1.365561 -0.556531 4 6 0 0.185960 -1.911555 0.815813 5 1 0 -0.591578 -1.264948 2.713102 6 1 0 0.335065 -2.962637 1.022297 7 1 0 0.876021 -2.116140 -1.287047 8 1 0 -0.827841 1.117440 1.931632 9 16 0 -1.620601 0.177875 -0.272912 10 8 0 -1.734595 1.457523 -0.981499 11 8 0 -0.773808 -0.935814 -1.143400 12 6 0 1.401960 -0.149296 -0.402047 13 6 0 0.830977 0.865221 0.526851 14 6 0 2.571962 -0.048305 -1.032000 15 6 0 1.358991 2.075064 0.732342 16 1 0 3.217934 0.814471 -0.939778 17 1 0 2.958266 -0.811346 -1.695395 18 1 0 2.242478 2.431260 0.226762 19 1 0 0.936575 2.795974 1.416060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3747431 1.1094313 0.9520100 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 352.2125553272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996247 -0.020305 -0.000262 0.084134 Ang= -9.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.293920696969E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9991 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 -0.001870758 0.004077792 -0.002191599 2 6 0.010241674 0.004406089 0.006211467 3 6 -0.001937341 0.000739417 0.009954916 4 6 0.000499901 -0.002454312 -0.000639061 5 1 0.001760975 -0.000767415 0.000113234 6 1 0.001278770 0.001098246 0.000362474 7 1 0.000321382 -0.001452056 0.000705287 8 1 -0.003181679 0.002893931 0.000667889 9 16 0.016543716 -0.020967661 0.009563579 10 8 -0.011165382 -0.000929330 -0.005634440 11 8 -0.012056950 0.014819324 -0.017725818 12 6 0.003173979 -0.003673163 0.000755820 13 6 -0.004532776 0.002153026 -0.001871803 14 6 0.000725244 0.001231543 0.000083148 15 6 -0.001899340 -0.001578206 0.001525921 16 1 -0.000366631 0.000637995 -0.000861306 17 1 0.000769682 -0.000414708 -0.000479259 18 1 0.000924316 0.000365242 -0.000438110 19 1 0.000771216 -0.000185755 -0.000102340 ------------------------------------------------------------------- Cartesian Forces: Max 0.020967661 RMS 0.005974931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017183115 RMS 0.002926138 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -8.14D-03 DEPred=-1.19D-02 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 2.1555D+00 2.7380D+00 Trust test= 6.86D-01 RLast= 9.13D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00617 0.00938 0.01077 0.01469 Eigenvalues --- 0.01667 0.01926 0.02182 0.02497 0.02688 Eigenvalues --- 0.02745 0.03248 0.04445 0.05131 0.07027 Eigenvalues --- 0.07907 0.08194 0.09104 0.11170 0.11229 Eigenvalues --- 0.13360 0.15691 0.15977 0.16002 0.16010 Eigenvalues --- 0.16031 0.16099 0.18153 0.20163 0.23627 Eigenvalues --- 0.25124 0.26473 0.27619 0.27710 0.28675 Eigenvalues --- 0.29390 0.30570 0.31090 0.31439 0.31572 Eigenvalues --- 0.31626 0.35245 0.37209 0.37230 0.37287 Eigenvalues --- 0.37298 0.54845 0.55696 0.57510 0.73869 Eigenvalues --- 0.89232 RFO step: Lambda=-2.42652869D-03 EMin= 4.56423398D-03 Quartic linear search produced a step of -0.05702. Iteration 1 RMS(Cart)= 0.03237175 RMS(Int)= 0.00103680 Iteration 2 RMS(Cart)= 0.00092884 RMS(Int)= 0.00031645 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80173 0.00096 -0.00022 0.00340 0.00313 2.80486 R2 2.54696 -0.00179 -0.00015 -0.00397 -0.00454 2.54242 R3 2.04991 -0.00054 -0.00007 -0.00074 -0.00082 2.04909 R4 2.09400 -0.00371 -0.00080 -0.00780 -0.00860 2.08540 R5 3.62794 -0.00577 0.00212 0.01122 0.01353 3.64147 R6 2.84926 -0.00208 0.00000 -0.00125 -0.00127 2.84800 R7 2.85702 -0.00222 -0.00035 -0.00381 -0.00448 2.85254 R8 2.09732 -0.00143 -0.00065 -0.00234 -0.00299 2.09433 R9 2.78665 -0.01191 -0.00094 -0.02326 -0.02424 2.76241 R10 2.86632 0.00259 0.00075 0.01103 0.01195 2.87827 R11 2.04374 -0.00087 -0.00029 -0.00150 -0.00179 2.04195 R12 2.77255 -0.01160 -0.00274 -0.00529 -0.00803 2.76452 R13 3.11381 0.01718 -0.00356 0.01933 0.01596 3.12978 R14 2.81443 -0.00220 -0.00029 -0.00039 -0.00048 2.81395 R15 2.51834 0.00217 -0.00008 -0.00053 -0.00061 2.51773 R16 2.52457 -0.00025 0.00007 0.00089 0.00096 2.52553 R17 2.04420 0.00028 0.00003 0.00037 0.00040 2.04459 R18 2.04541 -0.00067 -0.00019 -0.00158 -0.00177 2.04364 R19 2.03796 0.00096 0.00017 0.00170 0.00186 2.03982 R20 2.04022 0.00041 0.00010 0.00077 0.00088 2.04110 A1 2.02645 0.00157 0.00018 0.00432 0.00461 2.03106 A2 2.09499 -0.00268 -0.00137 -0.01120 -0.01264 2.08235 A3 2.16173 0.00111 0.00114 0.00696 0.00804 2.16977 A4 2.03113 -0.00043 -0.00092 -0.01367 -0.01489 2.01624 A5 1.78048 0.00183 0.00298 0.01985 0.02301 1.80349 A6 1.96357 -0.00231 -0.00126 -0.00863 -0.00990 1.95368 A7 1.92048 -0.00236 -0.00131 -0.00620 -0.00739 1.91310 A8 1.96633 0.00086 0.00111 0.00865 0.00993 1.97626 A9 1.77310 0.00292 -0.00036 0.00349 0.00290 1.77600 A10 2.00853 0.00026 0.00064 0.00003 0.00047 2.00901 A11 1.85528 0.00092 -0.00013 0.00045 0.00056 1.85584 A12 1.89960 -0.00034 0.00024 0.00241 0.00273 1.90233 A13 1.79553 0.00009 0.00017 -0.00240 -0.00206 1.79347 A14 1.99830 0.00059 0.00122 0.00365 0.00502 2.00332 A15 1.89546 -0.00160 -0.00258 -0.00519 -0.00822 1.88725 A16 2.01697 -0.00066 -0.00042 -0.00611 -0.00672 2.01025 A17 2.17767 0.00182 0.00126 0.01162 0.01290 2.19057 A18 2.08844 -0.00115 -0.00083 -0.00575 -0.00654 2.08190 A19 1.90785 -0.00537 -0.00568 -0.03722 -0.04278 1.86506 A20 1.72994 -0.00650 -0.00381 -0.02695 -0.03102 1.69891 A21 1.95442 0.00330 0.02612 -0.02586 -0.00201 1.95241 A22 2.01946 0.00366 0.00557 0.02376 0.02905 2.04851 A23 1.96495 -0.00041 -0.00083 -0.00157 -0.00266 1.96229 A24 2.12884 0.00039 0.00030 -0.00088 -0.00046 2.12838 A25 2.18928 0.00001 0.00051 0.00257 0.00320 2.19248 A26 1.96311 0.00123 0.00046 -0.00071 -0.00073 1.96238 A27 2.15331 -0.00253 -0.00066 -0.00387 -0.00434 2.14898 A28 2.16675 0.00130 0.00020 0.00452 0.00492 2.17167 A29 2.14649 0.00072 0.00040 0.00242 0.00283 2.14932 A30 2.15273 0.00038 0.00032 0.00248 0.00280 2.15553 A31 1.98383 -0.00110 -0.00072 -0.00485 -0.00556 1.97827 A32 2.15411 0.00007 0.00025 0.00114 0.00139 2.15550 A33 2.15014 0.00053 0.00020 0.00305 0.00326 2.15340 A34 1.97890 -0.00061 -0.00049 -0.00420 -0.00468 1.97422 D1 3.12974 0.00017 -0.00210 0.00676 0.00429 3.13403 D2 1.03938 0.00205 -0.00204 0.00789 0.00556 1.04494 D3 -0.84716 -0.00138 -0.00264 -0.00302 -0.00569 -0.85285 D4 -0.00537 0.00038 -0.00005 -0.00652 -0.00667 -0.01204 D5 -2.09573 0.00225 0.00001 -0.00539 -0.00540 -2.10113 D6 2.30091 -0.00118 -0.00058 -0.01630 -0.01665 2.28426 D7 -0.01711 0.00094 0.00266 -0.01698 -0.01431 -0.03142 D8 3.14043 0.00076 0.00197 0.00076 0.00297 -3.13978 D9 3.11773 0.00071 0.00045 -0.00322 -0.00283 3.11490 D10 -0.00792 0.00052 -0.00023 0.01452 0.01446 0.00654 D11 -3.02586 0.00130 -0.02402 0.08761 0.06270 -2.96316 D12 -0.97941 -0.00004 0.00107 0.03237 0.03310 -0.94631 D13 1.09087 0.00193 -0.02399 0.09523 0.07060 1.16147 D14 3.13731 0.00058 0.00110 0.03999 0.04100 -3.10487 D15 -0.99598 0.00042 -0.02450 0.08614 0.06088 -0.93510 D16 1.05046 -0.00092 0.00059 0.03090 0.03129 1.08175 D17 0.76737 0.00086 0.00109 0.02983 0.03092 0.79829 D18 -2.37847 0.00055 0.00202 0.01475 0.01683 -2.36164 D19 3.10530 -0.00119 -0.00041 0.00988 0.00931 3.11461 D20 -0.04053 -0.00150 0.00052 -0.00520 -0.00479 -0.04532 D21 -1.12386 -0.00188 -0.00166 0.00851 0.00683 -1.11703 D22 2.01349 -0.00219 -0.00073 -0.00657 -0.00727 2.00622 D23 -3.11042 0.00007 0.00161 0.01969 0.02140 -3.08902 D24 0.01610 0.00027 0.00226 0.00310 0.00546 0.02156 D25 -1.13551 0.00089 0.00206 0.01708 0.01949 -1.11602 D26 1.99101 0.00110 0.00272 0.00048 0.00355 1.99456 D27 0.90309 -0.00066 -0.00089 0.01245 0.01154 0.91464 D28 -2.25357 -0.00046 -0.00023 -0.00415 -0.00440 -2.25797 D29 1.00040 -0.00158 -0.00140 0.03145 0.03050 1.03090 D30 3.11790 -0.00084 -0.00066 0.03053 0.03030 -3.13499 D31 -1.04097 -0.00087 -0.00037 0.03099 0.03112 -1.00985 D32 -0.92482 0.00039 -0.00042 0.01670 0.01624 -0.90857 D33 2.20083 -0.00015 -0.00128 0.02461 0.02326 2.22409 D34 3.08311 -0.00015 -0.00259 0.01147 0.00890 3.09201 D35 -0.07443 -0.00070 -0.00346 0.01938 0.01592 -0.05851 D36 1.08796 0.00044 -0.00179 0.01573 0.01394 1.10190 D37 -2.06957 -0.00011 -0.00266 0.02364 0.02096 -2.04861 D38 -0.00567 0.00198 0.00027 -0.04114 -0.04101 -0.04667 D39 2.00516 -0.00631 0.00233 -0.10711 -0.10548 1.89969 D40 0.11204 -0.00171 -0.00017 -0.03845 -0.03867 0.07337 D41 -3.02527 -0.00139 -0.00111 -0.02321 -0.02433 -3.04961 D42 -3.01295 -0.00114 0.00074 -0.04664 -0.04595 -3.05891 D43 0.13292 -0.00083 -0.00020 -0.03141 -0.03161 0.10130 D44 3.13300 0.00087 0.00010 0.00840 0.00850 3.14149 D45 0.00969 0.00045 -0.00176 0.00432 0.00255 0.01224 D46 -0.02666 0.00025 -0.00091 0.01732 0.01642 -0.01025 D47 3.13321 -0.00017 -0.00277 0.01323 0.01047 -3.13950 D48 -3.11804 0.00048 0.00263 0.00741 0.01005 -3.10800 D49 0.01397 -0.00017 0.00070 0.00580 0.00650 0.02047 D50 0.01881 0.00014 0.00367 -0.00944 -0.00577 0.01305 D51 -3.13236 -0.00051 0.00174 -0.01105 -0.00932 3.14151 Item Value Threshold Converged? Maximum Force 0.017183 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.188320 0.001800 NO RMS Displacement 0.032394 0.001200 NO Predicted change in Energy=-1.249938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315375 -1.079406 -0.309923 2 6 0 1.148489 -1.320159 -0.263112 3 6 0 0.402382 1.217395 -0.147885 4 6 0 -0.711053 0.205985 -0.274010 5 1 0 -0.990678 -1.925370 -0.373847 6 1 0 -1.735702 0.548190 -0.298270 7 1 0 0.072448 2.272230 -0.065849 8 1 0 1.457101 -2.379430 -0.285839 9 16 0 1.675608 -0.528713 1.412900 10 8 0 3.138200 -0.501366 1.427831 11 8 0 1.033255 0.974740 1.148261 12 6 0 1.436369 0.954568 -1.234931 13 6 0 1.892075 -0.462927 -1.254861 14 6 0 1.850085 1.914325 -2.061241 15 6 0 2.864995 -0.932824 -2.041457 16 1 0 2.583188 1.749361 -2.839680 17 1 0 1.496730 2.935357 -2.014723 18 1 0 3.421796 -0.318080 -2.732272 19 1 0 3.182259 -1.965279 -2.041957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484268 0.000000 3 C 2.411789 2.647477 0.000000 4 C 1.345393 2.405646 1.509502 0.000000 5 H 1.084332 2.225888 3.445091 2.151937 0.000000 6 H 2.160215 3.436644 2.245407 1.080554 2.584429 7 H 3.382816 3.755268 1.108270 2.219589 4.341077 8 H 2.198252 1.103545 3.750815 3.374226 2.491091 9 S 2.689870 1.926982 2.665718 3.013570 3.500315 10 O 3.909105 2.736541 3.594679 4.267711 4.724560 11 O 2.857380 2.696630 1.461806 2.378329 3.850163 12 C 2.839242 2.490319 1.523114 2.468839 3.863427 13 C 2.479071 1.507095 2.503610 2.861082 3.350402 14 C 4.088858 3.766616 2.498497 3.559782 5.065619 15 C 3.624148 2.501786 3.778031 4.148358 4.316513 16 H 4.775276 4.256644 3.504949 4.451595 5.688278 17 H 4.723175 4.615065 2.762982 3.918399 5.701433 18 H 4.518168 3.502691 4.260704 4.837162 5.255043 19 H 4.002269 2.777893 4.630836 4.795613 4.494172 6 7 8 9 10 6 H 0.000000 7 H 2.509132 0.000000 8 H 4.331870 4.858354 0.000000 9 S 3.965459 3.549944 2.521629 0.000000 10 O 5.275975 4.395765 3.047931 1.462923 0.000000 11 O 3.153017 2.020073 3.672430 1.656207 2.586086 12 C 3.332343 2.227839 3.466518 3.044399 3.479406 13 C 3.885639 3.493691 2.191162 2.677338 2.958233 14 C 4.222826 2.696234 4.662920 4.250710 4.434910 15 C 5.137948 4.687613 2.675262 3.675667 3.506673 16 H 5.153095 3.777744 4.983683 4.908947 4.856486 17 H 4.369598 2.503282 5.589058 4.876513 5.133874 18 H 5.768412 5.003764 3.754228 4.502887 4.173784 19 H 5.791744 5.615372 2.496326 4.033579 3.766219 11 12 13 14 15 11 O 0.000000 12 C 2.417128 0.000000 13 C 2.929070 1.489079 0.000000 14 C 3.442519 1.332323 2.510645 0.000000 15 C 4.143473 2.500741 1.336453 3.022696 0.000000 16 H 4.348104 2.126526 2.807758 1.081952 2.812595 17 H 3.750106 2.129611 3.504571 1.081448 4.103131 18 H 4.736565 2.793490 2.131612 2.811439 1.079428 19 H 4.841427 3.496416 2.130999 4.101998 1.080102 16 17 18 19 16 H 0.000000 17 H 1.807632 0.000000 18 H 2.233632 3.847806 0.000000 19 H 3.846271 5.182469 1.801993 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 -0.328991 -1.042588 1.684559 2 6 0 -0.438527 0.359391 1.209682 3 6 0 0.483269 -1.379380 -0.561222 4 6 0 0.158017 -1.935516 0.803886 5 1 0 -0.633310 -1.285555 2.696554 6 1 0 0.298336 -2.990265 0.992067 7 1 0 0.834905 -2.125523 -1.301415 8 1 0 -0.846505 1.078479 1.940627 9 16 0 -1.629015 0.225577 -0.299653 10 8 0 -1.599311 1.520540 -0.979604 11 8 0 -0.783870 -0.928753 -1.134083 12 6 0 1.388552 -0.165273 -0.399106 13 6 0 0.833988 0.833495 0.556026 14 6 0 2.545212 -0.056233 -1.051280 15 6 0 1.378999 2.029085 0.800228 16 1 0 3.202886 0.796989 -0.950789 17 1 0 2.914807 -0.803442 -1.740198 18 1 0 2.273484 2.386781 0.313284 19 1 0 0.961978 2.741119 1.497166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605991 1.1239207 0.9616725 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 352.7027343599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.008219 0.004565 0.010379 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310038903452E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9991 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 -0.001335355 0.001268932 -0.001949898 2 6 0.006770025 0.004351265 0.008459519 3 6 0.001231902 0.000049777 0.004253380 4 6 -0.000292940 -0.001339250 0.000170610 5 1 0.000839416 -0.000430780 0.000322584 6 1 0.000578221 0.000278525 -0.000106928 7 1 0.000208422 -0.000396612 -0.000165894 8 1 -0.001453842 0.001014887 0.000058309 9 16 0.010488033 -0.015161667 -0.003250733 10 8 -0.006680846 -0.001231563 -0.000973846 11 8 -0.008395194 0.011954811 -0.006939648 12 6 0.000613116 -0.003076513 0.001265925 13 6 -0.002194119 0.002129996 -0.001108417 14 6 0.000539545 0.000787340 -0.000538717 15 6 -0.001881881 -0.000819114 0.001140916 16 1 -0.000049451 0.000392558 -0.000348958 17 1 0.000359048 -0.000123774 -0.000215267 18 1 0.000309144 0.000260644 -0.000199467 19 1 0.000346757 0.000090538 0.000126528 ------------------------------------------------------------------- Cartesian Forces: Max 0.015161667 RMS 0.003880880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012574688 RMS 0.001848804 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.61D-03 DEPred=-1.25D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.6250D+00 6.6958D-01 Trust test= 1.29D+00 RLast= 2.23D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00614 0.00948 0.01131 0.01479 Eigenvalues --- 0.01664 0.01943 0.02176 0.02472 0.02687 Eigenvalues --- 0.02746 0.03239 0.04450 0.05081 0.07310 Eigenvalues --- 0.07807 0.07997 0.09562 0.11112 0.11262 Eigenvalues --- 0.13288 0.15685 0.15956 0.15988 0.16003 Eigenvalues --- 0.16025 0.16035 0.18348 0.20089 0.23455 Eigenvalues --- 0.24811 0.25976 0.27695 0.27805 0.28679 Eigenvalues --- 0.29254 0.30564 0.31032 0.31432 0.31549 Eigenvalues --- 0.31628 0.34218 0.37200 0.37226 0.37286 Eigenvalues --- 0.37295 0.40584 0.54902 0.57020 0.72887 Eigenvalues --- 0.84191 RFO step: Lambda=-8.95080908D-04 EMin= 4.50663565D-03 Quartic linear search produced a step of 0.44012. Iteration 1 RMS(Cart)= 0.02051784 RMS(Int)= 0.00020956 Iteration 2 RMS(Cart)= 0.00020508 RMS(Int)= 0.00015817 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80486 0.00063 0.00138 0.00212 0.00348 2.80834 R2 2.54242 -0.00066 -0.00200 -0.00254 -0.00473 2.53769 R3 2.04909 -0.00021 -0.00036 -0.00025 -0.00061 2.04848 R4 2.08540 -0.00138 -0.00378 -0.00255 -0.00633 2.07907 R5 3.64147 -0.00838 0.00595 -0.02266 -0.01662 3.62485 R6 2.84800 -0.00130 -0.00056 -0.00565 -0.00622 2.84178 R7 2.85254 -0.00004 -0.00197 0.00277 0.00065 2.85320 R8 2.09433 -0.00045 -0.00132 0.00027 -0.00105 2.09328 R9 2.76241 -0.00545 -0.01067 -0.01304 -0.02372 2.73870 R10 2.87827 0.00038 0.00526 0.00019 0.00550 2.88377 R11 2.04195 -0.00046 -0.00079 -0.00081 -0.00160 2.04035 R12 2.76452 -0.00671 -0.00353 -0.00911 -0.01265 2.75188 R13 3.12978 0.01257 0.00703 0.03002 0.03717 3.16695 R14 2.81395 -0.00187 -0.00021 -0.00752 -0.00768 2.80627 R15 2.51773 0.00171 -0.00027 0.00365 0.00338 2.52110 R16 2.52553 -0.00136 0.00042 -0.00294 -0.00252 2.52301 R17 2.04459 0.00016 0.00017 0.00004 0.00021 2.04481 R18 2.04364 -0.00024 -0.00078 -0.00053 -0.00131 2.04233 R19 2.03982 0.00044 0.00082 0.00086 0.00168 2.04150 R20 2.04110 0.00002 0.00039 -0.00050 -0.00011 2.04098 A1 2.03106 0.00063 0.00203 -0.00107 0.00097 2.03203 A2 2.08235 -0.00126 -0.00556 -0.00368 -0.00926 2.07309 A3 2.16977 0.00063 0.00354 0.00479 0.00830 2.17807 A4 2.01624 -0.00045 -0.00655 -0.01016 -0.01689 1.99935 A5 1.80349 0.00159 0.01013 -0.00018 0.01012 1.81361 A6 1.95368 -0.00167 -0.00436 -0.00687 -0.01137 1.94230 A7 1.91310 -0.00135 -0.00325 0.00542 0.00221 1.91531 A8 1.97626 0.00081 0.00437 0.00180 0.00605 1.98231 A9 1.77600 0.00137 0.00128 0.01370 0.01484 1.79084 A10 2.00901 0.00030 0.00021 -0.00174 -0.00164 2.00737 A11 1.85584 0.00040 0.00024 0.00486 0.00519 1.86103 A12 1.90233 -0.00072 0.00120 -0.00189 -0.00071 1.90162 A13 1.79347 -0.00003 -0.00091 0.00652 0.00571 1.79918 A14 2.00332 0.00027 0.00221 -0.00683 -0.00452 1.99881 A15 1.88725 -0.00018 -0.00362 0.00083 -0.00299 1.88426 A16 2.01025 -0.00015 -0.00296 -0.00046 -0.00355 2.00670 A17 2.19057 0.00052 0.00568 0.00070 0.00641 2.19699 A18 2.08190 -0.00036 -0.00288 0.00004 -0.00280 2.07910 A19 1.86506 -0.00141 -0.01883 0.00989 -0.00896 1.85611 A20 1.69891 -0.00152 -0.01365 0.00039 -0.01339 1.68552 A21 1.95241 0.00129 -0.00088 0.02059 0.01871 1.97113 A22 2.04851 -0.00073 0.01279 -0.00850 0.00413 2.05264 A23 1.96229 0.00002 -0.00117 0.00040 -0.00108 1.96121 A24 2.12838 0.00027 -0.00020 0.00137 0.00132 2.12969 A25 2.19248 -0.00029 0.00141 -0.00177 -0.00021 2.19226 A26 1.96238 0.00115 -0.00032 0.00238 0.00166 1.96404 A27 2.14898 -0.00170 -0.00191 -0.00571 -0.00746 2.14152 A28 2.17167 0.00054 0.00216 0.00327 0.00558 2.17725 A29 2.14932 0.00041 0.00124 0.00217 0.00341 2.15274 A30 2.15553 0.00015 0.00123 -0.00008 0.00115 2.15668 A31 1.97827 -0.00056 -0.00245 -0.00213 -0.00458 1.97369 A32 2.15550 -0.00010 0.00061 -0.00166 -0.00105 2.15445 A33 2.15340 0.00021 0.00143 0.00104 0.00247 2.15587 A34 1.97422 -0.00012 -0.00206 0.00065 -0.00141 1.97281 D1 3.13403 0.00036 0.00189 0.00879 0.01042 -3.13874 D2 1.04494 0.00118 0.00245 0.00776 0.01007 1.05501 D3 -0.85285 -0.00055 -0.00251 -0.00518 -0.00755 -0.86040 D4 -0.01204 0.00040 -0.00293 0.01763 0.01451 0.00247 D5 -2.10113 0.00122 -0.00238 0.01660 0.01416 -2.08697 D6 2.28426 -0.00051 -0.00733 0.00366 -0.00345 2.28080 D7 -0.03142 0.00049 -0.00630 -0.00338 -0.00968 -0.04109 D8 -3.13978 0.00011 0.00131 -0.01335 -0.01194 3.13146 D9 3.11490 0.00045 -0.00124 -0.01269 -0.01399 3.10091 D10 0.00654 0.00008 0.00636 -0.02266 -0.01626 -0.00972 D11 -2.96316 -0.00016 0.02759 -0.03351 -0.00632 -2.96948 D12 -0.94631 0.00022 0.01457 -0.00820 0.00615 -0.94016 D13 1.16147 0.00014 0.03107 -0.02422 0.00658 1.16804 D14 -3.10487 0.00053 0.01804 0.00110 0.01905 -3.08582 D15 -0.93510 -0.00091 0.02680 -0.03601 -0.00951 -0.94461 D16 1.08175 -0.00053 0.01377 -0.01070 0.00297 1.08471 D17 0.79829 0.00069 0.01361 0.01796 0.03156 0.82985 D18 -2.36164 0.00068 0.00741 0.01428 0.02172 -2.33992 D19 3.11461 -0.00079 0.00410 -0.00154 0.00239 3.11700 D20 -0.04532 -0.00079 -0.00211 -0.00523 -0.00745 -0.05277 D21 -1.11703 -0.00120 0.00301 0.01380 0.01686 -1.10017 D22 2.00622 -0.00121 -0.00320 0.01012 0.00702 2.01325 D23 -3.08902 -0.00035 0.00942 -0.01064 -0.00117 -3.09019 D24 0.02156 0.00002 0.00240 -0.00132 0.00112 0.02268 D25 -1.11602 0.00003 0.00858 -0.00050 0.00825 -1.10777 D26 1.99456 0.00040 0.00156 0.00882 0.01054 2.00510 D27 0.91464 -0.00033 0.00508 0.00211 0.00715 0.92179 D28 -2.25797 0.00004 -0.00194 0.01143 0.00944 -2.24852 D29 1.03090 -0.00035 0.01343 -0.00639 0.00723 1.03814 D30 -3.13499 0.00015 0.01333 -0.00306 0.01048 -3.12450 D31 -1.00985 0.00037 0.01370 -0.00711 0.00686 -1.00299 D32 -0.90857 0.00024 0.00715 0.00952 0.01665 -0.89192 D33 2.22409 -0.00010 0.01024 0.00924 0.01946 2.24355 D34 3.09201 0.00025 0.00392 0.01947 0.02339 3.11539 D35 -0.05851 -0.00009 0.00701 0.01919 0.02619 -0.03232 D36 1.10190 0.00024 0.00614 0.01471 0.02081 1.12271 D37 -2.04861 -0.00010 0.00922 0.01443 0.02362 -2.02500 D38 -0.04667 0.00018 -0.01805 0.00880 -0.00935 -0.05602 D39 1.89969 -0.00174 -0.04642 0.02615 -0.02049 1.87919 D40 0.07337 -0.00084 -0.01702 -0.01852 -0.03560 0.03777 D41 -3.04961 -0.00080 -0.01071 -0.01466 -0.02536 -3.07497 D42 -3.05891 -0.00049 -0.02022 -0.01824 -0.03854 -3.09744 D43 0.10130 -0.00045 -0.01391 -0.01439 -0.02830 0.07301 D44 3.14149 0.00034 0.00374 0.00153 0.00527 -3.13642 D45 0.01224 0.00027 0.00112 0.00589 0.00701 0.01924 D46 -0.01025 -0.00005 0.00722 0.00123 0.00846 -0.00179 D47 -3.13950 -0.00011 0.00461 0.00558 0.01019 -3.12931 D48 -3.10800 0.00010 0.00442 -0.00428 0.00015 -3.10785 D49 0.02047 -0.00029 0.00286 -0.00209 0.00078 0.02124 D50 0.01305 0.00009 -0.00254 -0.00843 -0.01098 0.00207 D51 3.14151 -0.00029 -0.00410 -0.00624 -0.01035 3.13116 Item Value Threshold Converged? Maximum Force 0.012575 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.061915 0.001800 NO RMS Displacement 0.020551 0.001200 NO Predicted change in Energy=-6.282702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305958 -1.082992 -0.304389 2 6 0 1.161683 -1.309957 -0.249249 3 6 0 0.391345 1.215984 -0.150573 4 6 0 -0.714087 0.196210 -0.283689 5 1 0 -0.965207 -1.941822 -0.357991 6 1 0 -1.738638 0.534287 -0.325737 7 1 0 0.052103 2.268244 -0.082042 8 1 0 1.461785 -2.368210 -0.270818 9 16 0 1.688019 -0.521164 1.418152 10 8 0 3.144099 -0.500323 1.420170 11 8 0 1.013622 0.987264 1.138147 12 6 0 1.437524 0.956852 -1.230902 13 6 0 1.883896 -0.459244 -1.257281 14 6 0 1.868933 1.922545 -2.044026 15 6 0 2.841779 -0.940480 -2.053157 16 1 0 2.605972 1.761749 -2.819774 17 1 0 1.528837 2.946887 -1.988406 18 1 0 3.389032 -0.333874 -2.759999 19 1 0 3.157431 -1.973359 -2.049303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486110 0.000000 3 C 2.407318 2.642638 0.000000 4 C 1.342890 2.405875 1.509847 0.000000 5 H 1.084007 2.221427 3.443108 2.154010 0.000000 6 H 2.160699 3.437869 2.243260 1.079708 2.594292 7 H 3.377637 3.750020 1.107715 2.218341 4.340014 8 H 2.185825 1.100194 3.742560 3.363158 2.465705 9 S 2.694205 1.918189 2.675808 3.030017 3.494648 10 O 3.900833 2.715225 3.604248 4.274797 4.703847 11 O 2.847483 2.687752 1.449256 2.373260 3.838455 12 C 2.838858 2.485589 1.526024 2.470874 3.864893 13 C 2.468304 1.503806 2.501779 2.850792 3.335288 14 C 4.097528 3.764372 2.503530 3.570856 5.080197 15 C 3.603713 2.492654 3.778199 4.131254 4.285956 16 H 4.785295 4.257811 3.510993 4.461550 5.703520 17 H 4.737331 4.613045 2.769032 3.937383 5.725205 18 H 4.499350 3.495381 4.265829 4.821689 5.226331 19 H 3.979013 2.768268 4.629073 4.776303 4.456196 6 7 8 9 10 6 H 0.000000 7 H 2.504545 0.000000 8 H 4.320904 4.849696 0.000000 9 S 3.987117 3.564773 2.513042 0.000000 10 O 5.287696 4.413847 3.029625 1.456231 0.000000 11 O 3.150092 2.013527 3.666775 1.675878 2.613691 12 C 3.329547 2.226885 3.460981 3.043808 3.473318 13 C 3.870094 3.489390 2.189849 2.683308 2.959484 14 C 4.230171 2.696249 4.660538 4.241594 4.415540 15 C 5.112644 4.686523 2.668245 3.681980 3.514134 16 H 5.157763 3.778089 4.986272 4.900444 4.835668 17 H 4.388791 2.505099 5.586131 4.863882 5.109864 18 H 5.742154 5.007751 3.748176 4.515027 4.190646 19 H 5.764587 5.612876 2.488801 4.036247 3.769252 11 12 13 14 15 11 O 0.000000 12 C 2.406867 0.000000 13 C 2.930500 1.485015 0.000000 14 C 3.425279 1.334109 2.508408 0.000000 15 C 4.152442 2.499581 1.335121 3.023809 0.000000 16 H 4.335960 2.130175 2.809909 1.082066 2.818750 17 H 3.725708 2.131288 3.501762 1.080757 4.103611 18 H 4.752212 2.795085 2.130567 2.813316 1.080316 19 H 4.849849 3.494853 2.131135 4.103452 1.080042 16 17 18 19 16 H 0.000000 17 H 1.804423 0.000000 18 H 2.237945 3.849555 0.000000 19 H 3.853410 5.183130 1.801843 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 -0.330529 -1.029893 1.686863 2 6 0 -0.448290 0.366456 1.192027 3 6 0 0.489803 -1.387386 -0.547960 4 6 0 0.170887 -1.929186 0.824768 5 1 0 -0.647577 -1.253345 2.699099 6 1 0 0.330411 -2.977937 1.025876 7 1 0 0.855290 -2.139064 -1.274894 8 1 0 -0.859718 1.077638 1.923719 9 16 0 -1.632395 0.225003 -0.310417 10 8 0 -1.599784 1.517206 -0.981054 11 8 0 -0.767284 -0.956117 -1.125958 12 6 0 1.385523 -0.160680 -0.400899 13 6 0 0.833505 0.830588 0.557191 14 6 0 2.532041 -0.037390 -1.071827 15 6 0 1.376976 2.022086 0.817036 16 1 0 3.185401 0.820294 -0.980364 17 1 0 2.897760 -0.776041 -1.770884 18 1 0 2.280665 2.379843 0.345402 19 1 0 0.953132 2.732293 1.511623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3585097 1.1240047 0.9637042 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 352.8228986860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001737 0.000471 -0.001793 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318024828924E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9991 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 -0.001655925 -0.001135136 -0.000780329 2 6 0.002717738 0.002928181 0.008827914 3 6 0.001889588 0.000691703 -0.000205918 4 6 -0.001178438 0.000232854 -0.000061710 5 1 0.000143112 -0.000094174 -0.000147465 6 1 0.000040255 0.000037648 0.000086881 7 1 -0.000092551 0.000180013 -0.000105520 8 1 0.000291599 -0.000900036 -0.000007534 9 16 0.001763651 -0.009288066 -0.005862620 10 8 -0.001418468 0.000234173 -0.000176578 11 8 -0.002701635 0.006091015 0.000144836 12 6 -0.000254925 0.000729116 -0.001203798 13 6 0.000169147 0.001547924 -0.000241001 14 6 -0.000106301 -0.000715231 0.000760945 15 6 0.000113035 -0.000674233 -0.001011537 16 1 0.000004932 0.000037401 0.000060175 17 1 -0.000098563 0.000025365 -0.000092279 18 1 0.000164110 0.000025145 -0.000074116 19 1 0.000209641 0.000046338 0.000089654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009288066 RMS 0.002226548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007151605 RMS 0.001042525 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -7.99D-04 DEPred=-6.28D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.6250D+00 3.8987D-01 Trust test= 1.27D+00 RLast= 1.30D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00632 0.00951 0.01107 0.01479 Eigenvalues --- 0.01700 0.01947 0.02164 0.02588 0.02695 Eigenvalues --- 0.02748 0.03288 0.04291 0.05145 0.07192 Eigenvalues --- 0.07638 0.07997 0.09688 0.11058 0.11387 Eigenvalues --- 0.13172 0.15322 0.15899 0.15991 0.16003 Eigenvalues --- 0.16020 0.16036 0.18300 0.19838 0.21377 Eigenvalues --- 0.24369 0.25558 0.27563 0.27698 0.28711 Eigenvalues --- 0.29611 0.30729 0.31192 0.31389 0.31623 Eigenvalues --- 0.31895 0.32008 0.37184 0.37235 0.37241 Eigenvalues --- 0.37295 0.39028 0.54964 0.59322 0.72414 Eigenvalues --- 0.84753 RFO step: Lambda=-5.17994339D-04 EMin= 4.39486522D-03 Quartic linear search produced a step of 0.42422. Iteration 1 RMS(Cart)= 0.01889420 RMS(Int)= 0.00028006 Iteration 2 RMS(Cart)= 0.00026900 RMS(Int)= 0.00006092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80834 0.00165 0.00148 0.00767 0.00915 2.81749 R2 2.53769 0.00123 -0.00201 0.00001 -0.00197 2.53572 R3 2.04848 -0.00001 -0.00026 -0.00020 -0.00046 2.04802 R4 2.07907 0.00095 -0.00269 0.00316 0.00048 2.07954 R5 3.62485 -0.00715 -0.00705 -0.02815 -0.03521 3.58964 R6 2.84178 0.00185 -0.00264 0.00705 0.00443 2.84621 R7 2.85320 0.00140 0.00028 0.00552 0.00581 2.85901 R8 2.09328 0.00019 -0.00045 0.00155 0.00111 2.09438 R9 2.73870 -0.00009 -0.01006 -0.00415 -0.01422 2.72448 R10 2.88377 0.00007 0.00233 0.00200 0.00432 2.88809 R11 2.04035 -0.00003 -0.00068 0.00008 -0.00060 2.03975 R12 2.75188 -0.00142 -0.00537 0.00161 -0.00375 2.74812 R13 3.16695 0.00608 0.01577 0.02508 0.04084 3.20779 R14 2.80627 0.00033 -0.00326 0.00180 -0.00147 2.80481 R15 2.52110 -0.00098 0.00143 -0.00170 -0.00026 2.52084 R16 2.52301 0.00116 -0.00107 0.00289 0.00182 2.52484 R17 2.04481 -0.00005 0.00009 -0.00043 -0.00034 2.04446 R18 2.04233 0.00005 -0.00055 -0.00014 -0.00070 2.04164 R19 2.04150 0.00015 0.00071 0.00057 0.00129 2.04279 R20 2.04098 0.00002 -0.00005 -0.00012 -0.00017 2.04082 A1 2.03203 -0.00022 0.00041 -0.00191 -0.00153 2.03049 A2 2.07309 -0.00006 -0.00393 -0.00008 -0.00399 2.06910 A3 2.17807 0.00028 0.00352 0.00198 0.00552 2.18359 A4 1.99935 0.00002 -0.00716 -0.00501 -0.01225 1.98710 A5 1.81361 0.00085 0.00429 0.00515 0.00958 1.82318 A6 1.94230 -0.00080 -0.00482 -0.00691 -0.01196 1.93034 A7 1.91531 -0.00060 0.00094 0.00234 0.00325 1.91855 A8 1.98231 0.00022 0.00257 -0.00171 0.00058 1.98289 A9 1.79084 0.00041 0.00630 0.00876 0.01506 1.80590 A10 2.00737 0.00000 -0.00069 -0.00326 -0.00396 2.00341 A11 1.86103 -0.00023 0.00220 -0.00005 0.00217 1.86319 A12 1.90162 -0.00016 -0.00030 -0.00010 -0.00049 1.90113 A13 1.79918 0.00013 0.00242 0.00064 0.00305 1.80223 A14 1.99881 -0.00002 -0.00192 -0.00223 -0.00412 1.99469 A15 1.88426 0.00032 -0.00127 0.00596 0.00471 1.88897 A16 2.00670 0.00016 -0.00151 0.00011 -0.00142 2.00528 A17 2.19699 -0.00003 0.00272 -0.00040 0.00232 2.19931 A18 2.07910 -0.00012 -0.00119 0.00014 -0.00104 2.07805 A19 1.85611 -0.00019 -0.00380 0.00247 -0.00149 1.85461 A20 1.68552 0.00121 -0.00568 0.00505 -0.00072 1.68480 A21 1.97113 -0.00059 0.00794 -0.04802 -0.04015 1.93097 A22 2.05264 -0.00195 0.00175 -0.01136 -0.00961 2.04303 A23 1.96121 0.00017 -0.00046 0.00025 -0.00035 1.96086 A24 2.12969 -0.00012 0.00056 0.00007 0.00068 2.13038 A25 2.19226 -0.00005 -0.00009 -0.00028 -0.00032 2.19194 A26 1.96404 0.00033 0.00070 -0.00196 -0.00138 1.96267 A27 2.14152 -0.00028 -0.00317 -0.00002 -0.00315 2.13837 A28 2.17725 -0.00005 0.00237 0.00228 0.00469 2.18194 A29 2.15274 0.00002 0.00145 -0.00035 0.00110 2.15384 A30 2.15668 0.00001 0.00049 -0.00058 -0.00010 2.15659 A31 1.97369 -0.00003 -0.00194 0.00098 -0.00097 1.97272 A32 2.15445 0.00006 -0.00045 -0.00049 -0.00094 2.15351 A33 2.15587 0.00006 0.00105 0.00043 0.00147 2.15734 A34 1.97281 -0.00012 -0.00060 0.00000 -0.00060 1.97221 D1 -3.13874 0.00026 0.00442 -0.00262 0.00167 -3.13707 D2 1.05501 0.00042 0.00427 -0.00620 -0.00193 1.05308 D3 -0.86040 -0.00016 -0.00320 -0.01604 -0.01909 -0.87950 D4 0.00247 0.00024 0.00616 -0.00697 -0.00095 0.00153 D5 -2.08697 0.00040 0.00601 -0.01054 -0.00455 -2.09151 D6 2.28080 -0.00018 -0.00147 -0.02039 -0.02171 2.25910 D7 -0.04109 0.00040 -0.00410 0.01320 0.00909 -0.03200 D8 3.13146 0.00024 -0.00507 0.01930 0.01422 -3.13750 D9 3.10091 0.00042 -0.00594 0.01784 0.01190 3.11281 D10 -0.00972 0.00026 -0.00690 0.02393 0.01703 0.00731 D11 -2.96948 0.00028 -0.00268 0.04799 0.04526 -2.92422 D12 -0.94016 0.00006 0.00261 -0.00113 0.00145 -0.93871 D13 1.16804 0.00007 0.00279 0.04967 0.05244 1.22049 D14 -3.08582 -0.00015 0.00808 0.00055 0.00863 -3.07719 D15 -0.94461 -0.00012 -0.00403 0.04570 0.04168 -0.90292 D16 1.08471 -0.00034 0.00126 -0.00342 -0.00213 1.08258 D17 0.82985 0.00037 0.01339 0.01119 0.02452 0.85437 D18 -2.33992 0.00048 0.00922 0.02244 0.03159 -2.30833 D19 3.11700 -0.00014 0.00102 -0.00376 -0.00281 3.11419 D20 -0.05277 -0.00003 -0.00316 0.00748 0.00426 -0.04850 D21 -1.10017 -0.00050 0.00715 0.00360 0.01080 -1.08937 D22 2.01325 -0.00039 0.00298 0.01484 0.01787 2.03112 D23 -3.09019 -0.00008 -0.00050 -0.01062 -0.01112 -3.10131 D24 0.02268 0.00007 0.00048 -0.01628 -0.01580 0.00688 D25 -1.10777 -0.00007 0.00350 -0.01159 -0.00811 -1.11588 D26 2.00510 0.00007 0.00447 -0.01726 -0.01279 1.99231 D27 0.92179 0.00010 0.00303 -0.00469 -0.00168 0.92010 D28 -2.24852 0.00025 0.00401 -0.01036 -0.00636 -2.25488 D29 1.03814 0.00011 0.00307 0.00087 0.00394 1.04208 D30 -3.12450 0.00006 0.00445 -0.00255 0.00193 -3.12257 D31 -1.00299 0.00025 0.00291 -0.00197 0.00102 -1.00197 D32 -0.89192 -0.00013 0.00707 0.00036 0.00745 -0.88447 D33 2.24355 -0.00009 0.00826 0.00695 0.01521 2.25876 D34 3.11539 0.00003 0.00992 0.00682 0.01677 3.13216 D35 -0.03232 0.00008 0.01111 0.01341 0.02452 -0.00779 D36 1.12271 -0.00032 0.00883 0.00343 0.01228 1.13500 D37 -2.02500 -0.00027 0.01002 0.01002 0.02004 -2.00496 D38 -0.05602 -0.00031 -0.00396 0.00195 -0.00206 -0.05808 D39 1.87919 -0.00009 -0.00869 -0.00644 -0.01499 1.86420 D40 0.03777 -0.00016 -0.01510 -0.00496 -0.02010 0.01767 D41 -3.07497 -0.00026 -0.01076 -0.01643 -0.02723 -3.10219 D42 -3.09744 -0.00021 -0.01635 -0.01183 -0.02819 -3.12563 D43 0.07301 -0.00031 -0.01200 -0.02330 -0.03532 0.03769 D44 -3.13642 -0.00007 0.00224 -0.00358 -0.00133 -3.13775 D45 0.01924 -0.00014 0.00297 -0.00832 -0.00534 0.01390 D46 -0.00179 -0.00002 0.00359 0.00392 0.00749 0.00570 D47 -3.12931 -0.00008 0.00432 -0.00083 0.00349 -3.12582 D48 -3.10785 -0.00001 0.00006 -0.00269 -0.00264 -3.11048 D49 0.02124 -0.00025 0.00033 -0.00922 -0.00890 0.01235 D50 0.00207 0.00012 -0.00466 0.00987 0.00522 0.00729 D51 3.13116 -0.00012 -0.00439 0.00335 -0.00104 3.13012 Item Value Threshold Converged? Maximum Force 0.007152 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.098343 0.001800 NO RMS Displacement 0.018943 0.001200 NO Predicted change in Energy=-3.397575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300920 -1.087324 -0.305899 2 6 0 1.172142 -1.305923 -0.233535 3 6 0 0.388556 1.214517 -0.148553 4 6 0 -0.715088 0.188851 -0.286086 5 1 0 -0.950292 -1.952444 -0.372444 6 1 0 -1.740309 0.524033 -0.326822 7 1 0 0.041646 2.265606 -0.092026 8 1 0 1.466393 -2.366035 -0.257247 9 16 0 1.686357 -0.528235 1.421489 10 8 0 3.138245 -0.448282 1.400207 11 8 0 0.998942 0.998010 1.139526 12 6 0 1.441534 0.957166 -1.225928 13 6 0 1.884373 -0.459164 -1.255402 14 6 0 1.886290 1.926454 -2.027271 15 6 0 2.824696 -0.951682 -2.066787 16 1 0 2.628001 1.768033 -2.798789 17 1 0 1.550660 2.951663 -1.967788 18 1 0 3.364191 -0.351091 -2.785666 19 1 0 3.136755 -1.985556 -2.061845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490951 0.000000 3 C 2.408029 2.640804 0.000000 4 C 1.341845 2.408059 1.512924 0.000000 5 H 1.083764 2.223064 3.445618 2.155904 0.000000 6 H 2.160728 3.440903 2.245132 1.079391 2.599836 7 H 3.377163 3.748848 1.108300 2.218833 4.342179 8 H 2.181941 1.100447 3.740842 3.359633 2.454525 9 S 2.691787 1.899558 2.680765 3.032650 3.492633 10 O 3.891919 2.696335 3.567120 4.254139 4.703289 11 O 2.850879 2.687639 1.441732 2.371710 3.845874 12 C 2.839461 2.485757 1.528309 2.474799 3.862007 13 C 2.464071 1.506149 2.502757 2.848981 3.323375 14 C 4.102422 3.765070 2.505921 3.580245 5.082371 15 C 3.590070 2.493437 3.782435 4.123321 4.257094 16 H 4.790213 4.260194 3.513580 4.470317 5.703794 17 H 4.743800 4.612803 2.770881 3.949034 5.731505 18 H 4.486015 3.497164 4.273160 4.814557 5.196416 19 H 3.963304 2.768450 4.631819 4.766346 4.422569 6 7 8 9 10 6 H 0.000000 7 H 2.502713 0.000000 8 H 4.317438 4.848639 0.000000 9 S 3.988220 3.577897 2.498809 0.000000 10 O 5.265768 4.379597 3.036449 1.454244 0.000000 11 O 3.142980 2.009958 3.672368 1.697489 2.595445 12 C 3.334684 2.226529 3.461593 3.045517 3.427930 13 C 3.868754 3.489048 2.192527 2.685093 2.936763 14 C 4.243882 2.694978 4.662055 4.237855 4.353661 15 C 5.103379 4.689988 2.668298 3.693669 3.517353 16 H 5.171101 3.776688 4.989918 4.895945 4.775349 17 H 4.406431 2.503254 5.586678 4.859558 5.042167 18 H 5.733034 5.014190 3.748939 4.532843 4.193093 19 H 5.752746 5.615359 2.488261 4.044879 3.788009 11 12 13 14 15 11 O 0.000000 12 C 2.406851 0.000000 13 C 2.939903 1.484240 0.000000 14 C 3.417308 1.333970 2.507381 0.000000 15 C 4.173143 2.502775 1.336086 3.027513 0.000000 16 H 4.330946 2.130516 2.809881 1.081884 2.823360 17 H 3.711678 2.130794 3.500372 1.080389 4.107197 18 H 4.777197 2.800166 2.131490 2.818965 1.080996 19 H 4.870389 3.497448 2.132764 4.107150 1.079954 16 17 18 19 16 H 0.000000 17 H 1.803388 0.000000 18 H 2.243397 3.855646 0.000000 19 H 3.858931 5.186587 1.801978 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 -0.361623 -1.002307 1.695884 2 6 0 -0.450742 0.392998 1.178082 3 6 0 0.446083 -1.403848 -0.536823 4 6 0 0.112953 -1.924222 0.844181 5 1 0 -0.675530 -1.197779 2.714608 6 1 0 0.239440 -2.975652 1.052940 7 1 0 0.799897 -2.174184 -1.250776 8 1 0 -0.840515 1.115548 1.910871 9 16 0 -1.631738 0.274069 -0.304964 10 8 0 -1.516552 1.535454 -1.019431 11 8 0 -0.792819 -0.954941 -1.121799 12 6 0 1.375404 -0.198132 -0.401395 13 6 0 0.854821 0.811153 0.554274 14 6 0 2.516432 -0.103140 -1.085871 15 6 0 1.441589 1.979152 0.831055 16 1 0 3.191742 0.738146 -1.004220 17 1 0 2.857676 -0.852705 -1.785118 18 1 0 2.363696 2.305441 0.370829 19 1 0 1.036873 2.702065 1.523805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553486 1.1251511 0.9701043 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 352.9752444833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.003789 0.000992 0.014636 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321601809973E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9991 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 -0.000476570 -0.001486486 -0.000045518 2 6 -0.000582945 0.001938803 0.005482088 3 6 0.000860958 0.000470291 -0.001830178 4 6 -0.000466530 0.000696581 0.000003145 5 1 -0.000003750 0.000138556 0.000046138 6 1 -0.000041891 0.000034480 -0.000366625 7 1 -0.000078609 0.000155511 -0.000113251 8 1 0.000996197 -0.001160155 -0.000200559 9 16 -0.001437793 -0.001670900 -0.006772408 10 8 0.001864969 -0.000628678 0.001350435 11 8 -0.000374356 0.001003855 0.002947335 12 6 -0.000442102 0.000678761 -0.000431089 13 6 0.001230793 0.000079778 -0.000797859 14 6 -0.000504487 -0.000858450 0.000478133 15 6 -0.000429658 0.000437892 -0.000047993 16 1 0.000185103 -0.000037181 0.000158691 17 1 -0.000150023 0.000237676 -0.000001097 18 1 -0.000152478 -0.000152899 0.000072876 19 1 0.000003173 0.000122566 0.000067737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772408 RMS 0.001421961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314492 RMS 0.000678688 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 24 DE= -3.58D-04 DEPred=-3.40D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.6250D+00 4.4564D-01 Trust test= 1.05D+00 RLast= 1.49D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00644 0.00950 0.01255 0.01492 Eigenvalues --- 0.01717 0.02078 0.02199 0.02686 0.02698 Eigenvalues --- 0.02748 0.03284 0.03995 0.05184 0.07157 Eigenvalues --- 0.07403 0.07938 0.09711 0.11080 0.11226 Eigenvalues --- 0.12867 0.14931 0.15890 0.15997 0.16005 Eigenvalues --- 0.16020 0.16035 0.17412 0.18601 0.20355 Eigenvalues --- 0.24466 0.25334 0.27622 0.27793 0.28723 Eigenvalues --- 0.29605 0.30349 0.31334 0.31417 0.31618 Eigenvalues --- 0.31652 0.32752 0.37155 0.37236 0.37237 Eigenvalues --- 0.37309 0.38867 0.55326 0.58889 0.72223 Eigenvalues --- 0.86538 RFO step: Lambda=-2.58015375D-04 EMin= 4.44061670D-03 Quartic linear search produced a step of 0.05840. Iteration 1 RMS(Cart)= 0.01057439 RMS(Int)= 0.00009225 Iteration 2 RMS(Cart)= 0.00009123 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81749 0.00047 0.00053 0.00314 0.00367 2.82116 R2 2.53572 0.00096 -0.00012 0.00048 0.00036 2.53608 R3 2.04802 -0.00011 -0.00003 -0.00087 -0.00090 2.04712 R4 2.07954 0.00139 0.00003 0.00296 0.00298 2.08253 R5 3.58964 -0.00431 -0.00206 -0.02298 -0.02503 3.56461 R6 2.84621 0.00114 0.00026 0.00285 0.00312 2.84932 R7 2.85901 0.00054 0.00034 0.00178 0.00212 2.86113 R8 2.09438 0.00017 0.00006 -0.00009 -0.00003 2.09436 R9 2.72448 0.00181 -0.00083 -0.00091 -0.00175 2.72273 R10 2.88809 -0.00063 0.00025 -0.00113 -0.00089 2.88720 R11 2.03975 0.00006 -0.00004 -0.00039 -0.00042 2.03933 R12 2.74812 0.00181 -0.00022 -0.00202 -0.00224 2.74589 R13 3.20779 0.00115 0.00239 0.01076 0.01314 3.22093 R14 2.80481 0.00029 -0.00009 -0.00100 -0.00109 2.80372 R15 2.52084 -0.00102 -0.00002 -0.00034 -0.00036 2.52048 R16 2.52484 -0.00061 0.00011 -0.00090 -0.00080 2.52404 R17 2.04446 0.00002 -0.00002 -0.00002 -0.00004 2.04442 R18 2.04164 0.00027 -0.00004 0.00035 0.00031 2.04195 R19 2.04279 -0.00021 0.00008 0.00005 0.00012 2.04291 R20 2.04082 -0.00012 -0.00001 -0.00022 -0.00023 2.04059 A1 2.03049 -0.00031 -0.00009 -0.00207 -0.00217 2.02833 A2 2.06910 0.00024 -0.00023 -0.00039 -0.00062 2.06848 A3 2.18359 0.00007 0.00032 0.00246 0.00279 2.18638 A4 1.98710 0.00008 -0.00072 -0.00219 -0.00294 1.98416 A5 1.82318 0.00060 0.00056 0.00218 0.00276 1.82595 A6 1.93034 -0.00026 -0.00070 -0.00450 -0.00524 1.92511 A7 1.91855 -0.00019 0.00019 0.00171 0.00191 1.92046 A8 1.98289 0.00004 0.00003 -0.00354 -0.00356 1.97933 A9 1.80590 -0.00025 0.00088 0.00801 0.00889 1.81479 A10 2.00341 -0.00010 -0.00023 -0.00096 -0.00120 2.00220 A11 1.86319 -0.00016 0.00013 0.00263 0.00276 1.86595 A12 1.90113 -0.00014 -0.00003 -0.00344 -0.00350 1.89763 A13 1.80223 0.00018 0.00018 0.00280 0.00297 1.80520 A14 1.99469 0.00002 -0.00024 -0.00075 -0.00099 1.99370 A15 1.88897 0.00022 0.00028 0.00054 0.00083 1.88980 A16 2.00528 0.00017 -0.00008 0.00041 0.00031 2.00559 A17 2.19931 -0.00010 0.00014 0.00037 0.00050 2.19981 A18 2.07805 -0.00008 -0.00006 -0.00056 -0.00062 2.07743 A19 1.85461 0.00129 -0.00009 0.00622 0.00603 1.86065 A20 1.68480 0.00158 -0.00004 0.00131 0.00124 1.68604 A21 1.93097 0.00026 -0.00234 0.02294 0.02055 1.95152 A22 2.04303 -0.00168 -0.00056 -0.00301 -0.00357 2.03946 A23 1.96086 0.00028 -0.00002 -0.00026 -0.00031 1.96055 A24 2.13038 -0.00026 0.00004 0.00073 0.00078 2.13116 A25 2.19194 -0.00001 -0.00002 -0.00047 -0.00047 2.19147 A26 1.96267 -0.00006 -0.00008 0.00002 -0.00008 1.96259 A27 2.13837 0.00031 -0.00018 -0.00108 -0.00125 2.13712 A28 2.18194 -0.00025 0.00027 0.00107 0.00135 2.18329 A29 2.15384 -0.00009 0.00006 0.00023 0.00029 2.15413 A30 2.15659 0.00001 -0.00001 -0.00017 -0.00017 2.15642 A31 1.97272 0.00008 -0.00006 -0.00007 -0.00013 1.97260 A32 2.15351 0.00005 -0.00005 -0.00027 -0.00032 2.15319 A33 2.15734 -0.00005 0.00009 0.00007 0.00016 2.15749 A34 1.97221 0.00000 -0.00004 0.00015 0.00012 1.97233 D1 -3.13707 0.00021 0.00010 0.01155 0.01164 -3.12542 D2 1.05308 0.00000 -0.00011 0.00923 0.00911 1.06219 D3 -0.87950 0.00009 -0.00111 0.00083 -0.00026 -0.87976 D4 0.00153 0.00014 -0.00006 0.01109 0.01103 0.01256 D5 -2.09151 -0.00007 -0.00027 0.00876 0.00850 -2.08301 D6 2.25910 0.00003 -0.00127 0.00037 -0.00088 2.25822 D7 -0.03200 -0.00004 0.00053 -0.00869 -0.00814 -0.04014 D8 -3.13750 -0.00006 0.00083 -0.01580 -0.01496 3.13072 D9 3.11281 0.00002 0.00070 -0.00818 -0.00747 3.10534 D10 0.00731 0.00000 0.00099 -0.01529 -0.01429 -0.00698 D11 -2.92422 -0.00072 0.00264 -0.02991 -0.02728 -2.95150 D12 -0.93871 0.00046 0.00008 -0.00326 -0.00316 -0.94188 D13 1.22049 -0.00107 0.00306 -0.02952 -0.02646 1.19403 D14 -3.07719 0.00011 0.00050 -0.00287 -0.00234 -3.07953 D15 -0.90292 -0.00088 0.00243 -0.03080 -0.02837 -0.93130 D16 1.08258 0.00031 -0.00012 -0.00415 -0.00425 1.07833 D17 0.85437 0.00022 0.00143 0.01008 0.01149 0.86586 D18 -2.30833 0.00028 0.00184 0.01073 0.01256 -2.29577 D19 3.11419 0.00013 -0.00016 0.00011 -0.00004 3.11415 D20 -0.04850 0.00019 0.00025 0.00076 0.00102 -0.04748 D21 -1.08937 -0.00024 0.00063 0.00542 0.00606 -1.08331 D22 2.03112 -0.00018 0.00104 0.00607 0.00712 2.03824 D23 -3.10131 0.00010 -0.00065 0.00475 0.00410 -3.09721 D24 0.00688 0.00011 -0.00092 0.01135 0.01043 0.01731 D25 -1.11588 0.00017 -0.00047 0.00933 0.00886 -1.10703 D26 1.99231 0.00018 -0.00075 0.01593 0.01519 2.00750 D27 0.92010 0.00027 -0.00010 0.00962 0.00952 0.92962 D28 -2.25488 0.00029 -0.00037 0.01622 0.01585 -2.23904 D29 1.04208 0.00046 0.00023 -0.00371 -0.00347 1.03860 D30 -3.12257 0.00037 0.00011 -0.00222 -0.00209 -3.12466 D31 -1.00197 0.00059 0.00006 -0.00134 -0.00125 -1.00322 D32 -0.88447 -0.00013 0.00044 0.00107 0.00152 -0.88295 D33 2.25876 -0.00009 0.00089 -0.00021 0.00068 2.25945 D34 3.13216 0.00011 0.00098 0.00602 0.00701 3.13917 D35 -0.00779 0.00015 0.00143 0.00474 0.00617 -0.00162 D36 1.13500 -0.00027 0.00072 0.00265 0.00337 1.13836 D37 -2.00496 -0.00023 0.00117 0.00136 0.00253 -2.00242 D38 -0.05808 -0.00083 -0.00012 0.00190 0.00176 -0.05633 D39 1.86420 0.00135 -0.00088 0.01529 0.01450 1.87871 D40 0.01767 -0.00001 -0.00117 -0.00912 -0.01029 0.00738 D41 -3.10219 -0.00007 -0.00159 -0.00976 -0.01134 -3.11354 D42 -3.12563 -0.00005 -0.00165 -0.00777 -0.00941 -3.13504 D43 0.03769 -0.00012 -0.00206 -0.00841 -0.01047 0.02722 D44 -3.13775 -0.00022 -0.00008 -0.00227 -0.00234 -3.14009 D45 0.01390 -0.00008 -0.00031 -0.00096 -0.00127 0.01264 D46 0.00570 -0.00017 0.00044 -0.00373 -0.00329 0.00241 D47 -3.12582 -0.00003 0.00020 -0.00242 -0.00222 -3.12804 D48 -3.11048 -0.00011 -0.00015 -0.00071 -0.00087 -3.11135 D49 0.01235 -0.00010 -0.00052 -0.00349 -0.00401 0.00834 D50 0.00729 -0.00004 0.00030 0.00001 0.00031 0.00760 D51 3.13012 -0.00003 -0.00006 -0.00277 -0.00283 3.12729 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.050962 0.001800 NO RMS Displacement 0.010572 0.001200 NO Predicted change in Energy=-1.307820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296255 -1.088056 -0.300811 2 6 0 1.179485 -1.300317 -0.224222 3 6 0 0.387979 1.217143 -0.149001 4 6 0 -0.712967 0.187612 -0.291538 5 1 0 -0.941117 -1.956331 -0.362150 6 1 0 -1.737619 0.521272 -0.349486 7 1 0 0.036799 2.267044 -0.097247 8 1 0 1.476090 -2.361338 -0.251059 9 16 0 1.686685 -0.528951 1.420745 10 8 0 3.138749 -0.475250 1.424070 11 8 0 0.996842 1.004038 1.139332 12 6 0 1.441656 0.960732 -1.225251 13 6 0 1.883756 -0.455213 -1.255365 14 6 0 1.887313 1.929716 -2.026144 15 6 0 2.815505 -0.951502 -2.073618 16 1 0 2.631294 1.771839 -2.795554 17 1 0 1.550773 2.954860 -1.967730 18 1 0 3.348872 -0.353693 -2.799453 19 1 0 3.128330 -1.985007 -2.066385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492893 0.000000 3 C 2.409391 2.640028 0.000000 4 C 1.342037 2.408285 1.514045 0.000000 5 H 1.083287 2.224036 3.447154 2.157204 0.000000 6 H 2.160981 3.441421 2.245573 1.079166 2.602517 7 H 3.377730 3.748056 1.108286 2.218995 4.343201 8 H 2.182872 1.102026 3.741648 3.360172 2.453419 9 S 2.684847 1.886313 2.683204 3.033761 3.481591 10 O 3.892300 2.690041 3.592421 4.268303 4.693559 11 O 2.850083 2.683783 1.440809 2.374318 3.843686 12 C 2.841207 2.486590 1.527841 2.472233 3.864170 13 C 2.462542 1.507797 2.501632 2.843440 3.321310 14 C 4.105081 3.765774 2.505879 3.578441 5.086282 15 C 3.583929 2.493692 3.781542 4.113819 4.248649 16 H 4.793046 4.261178 3.513459 4.468104 5.708138 17 H 4.747136 4.613481 2.771196 3.948646 5.736480 18 H 4.479894 3.497735 4.273092 4.804288 5.187765 19 H 3.955952 2.767736 4.630298 4.756671 4.411989 6 7 8 9 10 6 H 0.000000 7 H 2.501980 0.000000 8 H 4.318224 4.849448 0.000000 9 S 3.995315 3.583854 2.489362 0.000000 10 O 5.283704 4.410972 3.021228 1.453061 0.000000 11 O 3.150701 2.011465 3.672686 1.704445 2.618614 12 C 3.326842 2.225415 3.462136 3.046389 3.458478 13 C 3.858561 3.487574 2.192746 2.684370 2.958848 14 C 4.234977 2.694223 4.661886 4.238672 4.387930 15 C 5.086516 4.688955 2.665219 3.696399 3.544732 16 H 5.160869 3.775910 4.989199 4.895212 4.807509 17 H 4.399385 2.502781 5.586994 4.861808 5.078546 18 H 5.713169 5.013982 3.745967 4.539125 4.230493 19 H 5.736431 5.613824 2.483331 4.044567 3.802993 11 12 13 14 15 11 O 0.000000 12 C 2.406447 0.000000 13 C 2.941191 1.483663 0.000000 14 C 3.416146 1.333781 2.506391 0.000000 15 C 4.177885 2.502764 1.335664 3.027410 0.000000 16 H 4.329466 2.130490 2.809049 1.081862 2.823422 17 H 3.710307 2.130665 3.499563 1.080552 4.107363 18 H 4.784298 2.800589 2.130981 2.819241 1.081061 19 H 4.873834 3.497106 2.132367 4.106921 1.079835 16 17 18 19 16 H 0.000000 17 H 1.803430 0.000000 18 H 2.243395 3.856352 0.000000 19 H 3.859097 5.186590 1.802002 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 -0.344762 -0.993178 1.700019 2 6 0 -0.460774 0.395513 1.164473 3 6 0 0.474615 -1.401097 -0.528745 4 6 0 0.155127 -1.912686 0.859973 5 1 0 -0.660186 -1.182543 2.718921 6 1 0 0.315931 -2.956135 1.083481 7 1 0 0.845534 -2.172453 -1.232824 8 1 0 -0.860463 1.119080 1.893280 9 16 0 -1.634173 0.242779 -0.304535 10 8 0 -1.575593 1.508292 -1.016174 11 8 0 -0.771570 -0.981756 -1.117901 12 6 0 1.381401 -0.177768 -0.404244 13 6 0 0.844076 0.827984 0.544968 14 6 0 2.519471 -0.066132 -1.090760 15 6 0 1.414285 2.003514 0.822442 16 1 0 3.177839 0.789250 -1.017980 17 1 0 2.874624 -0.814957 -1.784101 18 1 0 2.335009 2.340078 0.366719 19 1 0 0.995152 2.724034 1.508899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3580600 1.1207983 0.9667131 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 352.8204753026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.003087 -0.001052 -0.009348 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323006644079E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9991 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 -0.000007906 -0.000836527 0.000020053 2 6 -0.001580423 0.000801678 0.002439501 3 6 0.000515032 0.000182096 -0.001860843 4 6 -0.000189571 0.000369535 0.000104620 5 1 -0.000116164 0.000144120 -0.000182871 6 1 -0.000155299 0.000007536 0.000009202 7 1 -0.000062754 0.000128233 0.000100576 8 1 0.000875893 -0.000838060 -0.000183581 9 16 -0.003024448 0.000015507 -0.003069336 10 8 0.002234266 0.000516148 0.000514813 11 8 0.001152966 -0.000708370 0.002457443 12 6 -0.000318089 0.000632387 -0.000614843 13 6 0.001172418 -0.000336815 -0.000046916 14 6 -0.000358814 -0.000535883 0.000384033 15 6 0.000049692 0.000494428 -0.000132231 16 1 0.000143795 -0.000051285 0.000093879 17 1 -0.000113835 0.000200559 0.000010271 18 1 -0.000174458 -0.000192945 -0.000000313 19 1 -0.000042300 0.000007656 -0.000043459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069336 RMS 0.000942914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002252987 RMS 0.000436980 Search for a local minimum. Step number 25 out of a maximum of 114 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 21 22 23 24 25 DE= -1.40D-04 DEPred=-1.31D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 3.6250D+00 2.4612D-01 Trust test= 1.07D+00 RLast= 8.20D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00434 0.00666 0.00962 0.01250 0.01486 Eigenvalues --- 0.01764 0.02143 0.02199 0.02680 0.02744 Eigenvalues --- 0.02831 0.03295 0.04091 0.05317 0.07241 Eigenvalues --- 0.07418 0.08054 0.09177 0.11025 0.11103 Eigenvalues --- 0.12802 0.15200 0.15822 0.16000 0.16007 Eigenvalues --- 0.16021 0.16038 0.17080 0.18418 0.20189 Eigenvalues --- 0.24430 0.25184 0.27622 0.27824 0.28631 Eigenvalues --- 0.28811 0.29630 0.31150 0.31424 0.31577 Eigenvalues --- 0.31625 0.33014 0.35973 0.37219 0.37236 Eigenvalues --- 0.37312 0.37327 0.54881 0.58539 0.72375 Eigenvalues --- 0.85862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-3.67292161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08769 -0.08769 Iteration 1 RMS(Cart)= 0.00423253 RMS(Int)= 0.00001908 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82116 0.00009 0.00032 0.00028 0.00061 2.82177 R2 2.53608 0.00055 0.00003 0.00087 0.00090 2.53698 R3 2.04712 -0.00004 -0.00008 -0.00021 -0.00029 2.04683 R4 2.08253 0.00105 0.00026 0.00282 0.00308 2.08560 R5 3.56461 -0.00156 -0.00219 -0.00967 -0.01186 3.55275 R6 2.84932 0.00082 0.00027 0.00170 0.00198 2.85130 R7 2.86113 0.00040 0.00019 0.00081 0.00099 2.86212 R8 2.09436 0.00015 0.00000 0.00032 0.00031 2.09467 R9 2.72273 0.00163 -0.00015 0.00342 0.00327 2.72601 R10 2.88720 -0.00037 -0.00008 -0.00140 -0.00148 2.88572 R11 2.03933 0.00015 -0.00004 0.00043 0.00039 2.03972 R12 2.74589 0.00225 -0.00020 0.00326 0.00306 2.74895 R13 3.22093 -0.00102 0.00115 0.00043 0.00158 3.22252 R14 2.80372 0.00032 -0.00010 0.00037 0.00027 2.80399 R15 2.52048 -0.00068 -0.00003 -0.00047 -0.00051 2.51997 R16 2.52404 -0.00012 -0.00007 -0.00070 -0.00077 2.52327 R17 2.04442 0.00004 0.00000 0.00010 0.00009 2.04452 R18 2.04195 0.00023 0.00003 0.00053 0.00056 2.04250 R19 2.04291 -0.00019 0.00001 -0.00046 -0.00045 2.04246 R20 2.04059 -0.00002 -0.00002 -0.00008 -0.00010 2.04050 A1 2.02833 -0.00031 -0.00019 -0.00134 -0.00153 2.02680 A2 2.06848 0.00034 -0.00005 0.00164 0.00159 2.07006 A3 2.18638 -0.00003 0.00024 -0.00031 -0.00006 2.18632 A4 1.98416 0.00022 -0.00026 0.00284 0.00257 1.98674 A5 1.82595 0.00013 0.00024 0.00116 0.00140 1.82734 A6 1.92511 0.00010 -0.00046 -0.00097 -0.00143 1.92368 A7 1.92046 0.00009 0.00017 0.00080 0.00097 1.92142 A8 1.97933 -0.00025 -0.00031 -0.00417 -0.00448 1.97485 A9 1.81479 -0.00030 0.00078 0.00061 0.00139 1.81618 A10 2.00220 -0.00008 -0.00011 -0.00036 -0.00047 2.00174 A11 1.86595 -0.00021 0.00024 -0.00098 -0.00073 1.86522 A12 1.89763 0.00008 -0.00031 -0.00011 -0.00041 1.89722 A13 1.80520 0.00001 0.00026 -0.00150 -0.00124 1.80396 A14 1.99370 0.00000 -0.00009 0.00075 0.00066 1.99436 A15 1.88980 0.00021 0.00007 0.00221 0.00228 1.89208 A16 2.00559 0.00013 0.00003 0.00083 0.00085 2.00644 A17 2.19981 -0.00011 0.00004 -0.00079 -0.00075 2.19906 A18 2.07743 -0.00002 -0.00005 -0.00005 -0.00010 2.07733 A19 1.86065 0.00077 0.00053 0.00690 0.00744 1.86809 A20 1.68604 0.00112 0.00011 0.00457 0.00468 1.69071 A21 1.95152 -0.00063 0.00180 -0.01161 -0.00984 1.94168 A22 2.03946 -0.00090 -0.00031 -0.00513 -0.00544 2.03402 A23 1.96055 0.00004 -0.00003 0.00034 0.00031 1.96086 A24 2.13116 -0.00018 0.00007 -0.00031 -0.00025 2.13091 A25 2.19147 0.00014 -0.00004 -0.00002 -0.00007 2.19140 A26 1.96259 -0.00011 -0.00001 -0.00061 -0.00062 1.96196 A27 2.13712 0.00042 -0.00011 0.00145 0.00133 2.13845 A28 2.18329 -0.00031 0.00012 -0.00071 -0.00060 2.18269 A29 2.15413 -0.00009 0.00003 -0.00052 -0.00049 2.15363 A30 2.15642 0.00002 -0.00002 -0.00012 -0.00014 2.15628 A31 1.97260 0.00007 -0.00001 0.00062 0.00061 1.97321 A32 2.15319 0.00009 -0.00003 0.00019 0.00016 2.15335 A33 2.15749 -0.00004 0.00001 -0.00031 -0.00030 2.15719 A34 1.97233 -0.00005 0.00001 0.00018 0.00019 1.97252 D1 -3.12542 0.00011 0.00102 -0.00055 0.00048 -3.12495 D2 1.06219 -0.00022 0.00080 -0.00387 -0.00307 1.05912 D3 -0.87976 0.00002 -0.00002 -0.00473 -0.00475 -0.88451 D4 0.01256 0.00010 0.00097 -0.00166 -0.00069 0.01187 D5 -2.08301 -0.00022 0.00075 -0.00498 -0.00423 -2.08725 D6 2.25822 0.00001 -0.00008 -0.00584 -0.00592 2.25231 D7 -0.04014 0.00009 -0.00071 0.00566 0.00495 -0.03519 D8 3.13072 0.00009 -0.00131 0.00623 0.00492 3.13564 D9 3.10534 0.00010 -0.00066 0.00685 0.00620 3.11154 D10 -0.00698 0.00010 -0.00125 0.00742 0.00617 -0.00082 D11 -2.95150 0.00015 -0.00239 0.00847 0.00607 -2.94544 D12 -0.94188 0.00011 -0.00028 -0.00044 -0.00072 -0.94259 D13 1.19403 -0.00024 -0.00232 0.00395 0.00162 1.19565 D14 -3.07953 -0.00028 -0.00021 -0.00496 -0.00516 -3.08469 D15 -0.93130 0.00019 -0.00249 0.00811 0.00561 -0.92568 D16 1.07833 0.00015 -0.00037 -0.00080 -0.00117 1.07716 D17 0.86586 0.00004 0.00101 0.00089 0.00190 0.86776 D18 -2.29577 0.00013 0.00110 0.00795 0.00905 -2.28672 D19 3.11415 0.00022 0.00000 0.00052 0.00053 3.11468 D20 -0.04748 0.00030 0.00009 0.00758 0.00768 -0.03980 D21 -1.08331 0.00001 0.00053 -0.00033 0.00020 -1.08311 D22 2.03824 0.00009 0.00062 0.00673 0.00736 2.04559 D23 -3.09721 0.00011 0.00036 -0.00207 -0.00172 -3.09893 D24 0.01731 0.00011 0.00091 -0.00261 -0.00170 0.01561 D25 -1.10703 -0.00006 0.00078 -0.00473 -0.00396 -1.11098 D26 2.00750 -0.00006 0.00133 -0.00527 -0.00394 2.00356 D27 0.92962 0.00012 0.00083 -0.00271 -0.00188 0.92774 D28 -2.23904 0.00011 0.00139 -0.00325 -0.00187 -2.24090 D29 1.03860 0.00025 -0.00030 0.00012 -0.00019 1.03841 D30 -3.12466 0.00007 -0.00018 -0.00151 -0.00169 -3.12635 D31 -1.00322 0.00017 -0.00011 -0.00037 -0.00048 -1.00370 D32 -0.88295 -0.00010 0.00013 -0.00114 -0.00101 -0.88396 D33 2.25945 0.00002 0.00006 -0.00017 -0.00011 2.25933 D34 3.13917 -0.00006 0.00061 -0.00116 -0.00055 3.13862 D35 -0.00162 0.00006 0.00054 -0.00020 0.00034 -0.00127 D36 1.13836 -0.00020 0.00030 -0.00117 -0.00087 1.13749 D37 -2.00242 -0.00008 0.00022 -0.00020 0.00002 -2.00240 D38 -0.05633 -0.00041 0.00015 0.00045 0.00061 -0.05572 D39 1.87871 0.00080 0.00127 0.00707 0.00832 1.88702 D40 0.00738 0.00018 -0.00090 0.00193 0.00103 0.00842 D41 -3.11354 0.00008 -0.00099 -0.00537 -0.00636 -3.11990 D42 -3.13504 0.00006 -0.00083 0.00093 0.00010 -3.13494 D43 0.02722 -0.00004 -0.00092 -0.00638 -0.00729 0.01993 D44 -3.14009 -0.00020 -0.00021 -0.00480 -0.00501 3.13808 D45 0.01264 -0.00010 -0.00011 -0.00252 -0.00264 0.01000 D46 0.00241 -0.00007 -0.00029 -0.00371 -0.00399 -0.00158 D47 -3.12804 0.00004 -0.00019 -0.00143 -0.00162 -3.12967 D48 -3.11135 -0.00019 -0.00008 -0.00586 -0.00593 -3.11728 D49 0.00834 0.00000 -0.00035 -0.00203 -0.00238 0.00596 D50 0.00760 -0.00009 0.00003 0.00212 0.00215 0.00975 D51 3.12729 0.00010 -0.00025 0.00595 0.00570 3.13299 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.019564 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-4.109381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295272 -1.089107 -0.302477 2 6 0 1.180697 -1.300234 -0.221055 3 6 0 0.389763 1.217285 -0.148715 4 6 0 -0.711417 0.187231 -0.291243 5 1 0 -0.940309 -1.956638 -0.369581 6 1 0 -1.736391 0.520822 -0.347740 7 1 0 0.037898 2.267144 -0.097189 8 1 0 1.481599 -2.361685 -0.249910 9 16 0 1.682856 -0.531028 1.419278 10 8 0 3.135977 -0.464897 1.431807 11 8 0 0.996589 1.005376 1.142710 12 6 0 1.442813 0.960339 -1.224343 13 6 0 1.886035 -0.455432 -1.253244 14 6 0 1.888191 1.928869 -2.025495 15 6 0 2.812835 -0.952351 -2.076062 16 1 0 2.635427 1.771209 -2.791859 17 1 0 1.549641 2.953762 -1.968851 18 1 0 3.342057 -0.355503 -2.805359 19 1 0 3.123183 -1.986565 -2.071541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493214 0.000000 3 C 2.410884 2.639832 0.000000 4 C 1.342514 2.407815 1.514570 0.000000 5 H 1.083136 2.225217 3.448428 2.157475 0.000000 6 H 2.161191 3.441177 2.246152 1.079373 2.602312 7 H 3.378989 3.748002 1.108452 2.219272 4.344124 8 H 2.186203 1.103654 3.743177 3.362737 2.458459 9 S 2.681209 1.880035 2.680913 3.028914 3.480426 10 O 3.894978 2.693113 3.587406 4.265749 4.699616 11 O 2.853827 2.685067 1.442540 2.375471 3.848651 12 C 2.840951 2.487063 1.527060 2.471655 3.862465 13 C 2.462438 1.508843 2.501359 2.843452 3.320045 14 C 4.104203 3.766120 2.504784 3.577555 5.083269 15 C 3.581149 2.495185 3.780644 4.111518 4.243437 16 H 4.792434 4.261341 3.512271 4.468046 5.705274 17 H 4.746083 4.613826 2.770120 3.947208 5.733197 18 H 4.475797 3.498946 4.271705 4.800624 5.180280 19 H 3.952322 2.769224 4.629633 4.753841 4.405625 6 7 8 9 10 6 H 0.000000 7 H 2.502102 0.000000 8 H 4.321328 4.851150 0.000000 9 S 3.989986 3.582643 2.485558 0.000000 10 O 5.280000 4.404540 3.027036 1.454680 0.000000 11 O 3.150462 2.012088 3.675830 1.705283 2.611947 12 C 3.327002 2.225309 3.462206 3.044755 3.457346 13 C 3.859401 3.487763 2.191814 2.681300 2.961747 14 C 4.234979 2.693766 4.661210 4.237891 4.386346 15 C 5.084564 4.688428 2.663314 3.697535 3.556287 16 H 5.162361 3.775494 4.987347 4.892991 4.805213 17 H 4.398319 2.501986 5.586892 4.862194 5.076236 18 H 5.709507 5.012976 3.743847 4.542171 4.243585 19 H 5.733580 5.613473 2.480696 4.047091 3.819566 11 12 13 14 15 11 O 0.000000 12 C 2.409167 0.000000 13 C 2.943750 1.483809 0.000000 14 C 3.418379 1.333513 2.506246 0.000000 15 C 4.182336 2.502153 1.335259 3.026377 0.000000 16 H 4.330487 2.130010 2.808354 1.081911 2.821634 17 H 3.712666 2.130596 3.499694 1.080847 4.106687 18 H 4.789620 2.799675 2.130504 2.817849 1.080823 19 H 4.879090 3.496517 2.131787 4.105843 1.079784 16 17 18 19 16 H 0.000000 17 H 1.804080 0.000000 18 H 2.241073 3.855351 0.000000 19 H 3.857152 5.185885 1.801876 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 -0.345062 -0.985915 1.703878 2 6 0 -0.458971 0.401266 1.163098 3 6 0 0.467113 -1.402257 -0.527577 4 6 0 0.147236 -1.909607 0.863177 5 1 0 -0.654103 -1.171326 2.725299 6 1 0 0.301813 -2.953919 1.088041 7 1 0 0.833098 -2.177343 -1.230403 8 1 0 -0.851947 1.132524 1.890343 9 16 0 -1.632458 0.248894 -0.297806 10 8 0 -1.572110 1.506827 -1.025854 11 8 0 -0.780374 -0.980579 -1.116548 12 6 0 1.379450 -0.183700 -0.406457 13 6 0 0.847830 0.827248 0.540672 14 6 0 2.516921 -0.079091 -1.094551 15 6 0 1.428188 1.997032 0.819433 16 1 0 3.177110 0.775405 -1.027327 17 1 0 2.868557 -0.832379 -1.785303 18 1 0 2.352452 2.325401 0.365462 19 1 0 1.015991 2.719487 1.507971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588465 1.1196840 0.9676110 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 352.8138411087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001268 -0.000878 0.002209 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323500677750E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9991 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 0.000006203 -0.000126767 0.000056191 2 6 -0.000856129 0.000156002 0.000737464 3 6 -0.000013578 0.000135445 -0.000586480 4 6 -0.000013069 -0.000035107 0.000101327 5 1 -0.000043034 0.000088490 -0.000045466 6 1 -0.000035837 0.000007480 -0.000091314 7 1 -0.000020238 0.000041833 0.000039876 8 1 0.000348357 -0.000332460 -0.000058763 9 16 -0.001264640 0.000674607 -0.000701406 10 8 0.000993983 0.000098239 0.000140826 11 8 0.000542842 -0.000845962 0.000713645 12 6 -0.000019355 0.000387617 -0.000129897 13 6 0.000300753 -0.000155743 -0.000098338 14 6 -0.000122367 -0.000169550 0.000249659 15 6 0.000118212 0.000116984 -0.000275816 16 1 0.000038111 -0.000009546 -0.000017426 17 1 -0.000042788 0.000086678 -0.000021538 18 1 -0.000004580 -0.000099363 -0.000006540 19 1 0.000087153 -0.000018876 -0.000006005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264640 RMS 0.000364422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998597 RMS 0.000173949 Search for a local minimum. Step number 26 out of a maximum of 114 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 21 22 23 24 25 26 DE= -4.94D-05 DEPred=-4.11D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 3.6250D+00 1.0771D-01 Trust test= 1.20D+00 RLast= 3.59D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00432 0.00685 0.00960 0.01270 0.01477 Eigenvalues --- 0.01768 0.02152 0.02216 0.02666 0.02745 Eigenvalues --- 0.03117 0.03311 0.04083 0.05284 0.07251 Eigenvalues --- 0.07321 0.07665 0.09506 0.10927 0.11173 Eigenvalues --- 0.12760 0.15297 0.15906 0.15991 0.16008 Eigenvalues --- 0.16022 0.16041 0.17109 0.18546 0.20179 Eigenvalues --- 0.22977 0.24845 0.25858 0.27727 0.28013 Eigenvalues --- 0.29135 0.29641 0.30921 0.31421 0.31562 Eigenvalues --- 0.31625 0.32069 0.35310 0.37201 0.37237 Eigenvalues --- 0.37306 0.37344 0.54994 0.58383 0.72521 Eigenvalues --- 0.83494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-6.23682703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25302 -0.25842 0.00540 Iteration 1 RMS(Cart)= 0.00173752 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82177 0.00001 0.00013 -0.00049 -0.00036 2.82141 R2 2.53698 0.00001 0.00023 0.00015 0.00037 2.53736 R3 2.04683 -0.00004 -0.00007 -0.00010 -0.00017 2.04666 R4 2.08560 0.00042 0.00076 0.00092 0.00168 2.08729 R5 3.55275 -0.00021 -0.00287 0.00077 -0.00210 3.55065 R6 2.85130 0.00051 0.00048 0.00154 0.00202 2.85332 R7 2.86212 0.00008 0.00024 0.00009 0.00033 2.86245 R8 2.09467 0.00005 0.00008 -0.00005 0.00003 2.09470 R9 2.72601 0.00051 0.00084 0.00169 0.00253 2.72853 R10 2.88572 -0.00010 -0.00037 -0.00047 -0.00084 2.88489 R11 2.03972 0.00004 0.00010 0.00009 0.00019 2.03991 R12 2.74895 0.00100 0.00079 0.00131 0.00209 2.75104 R13 3.22252 -0.00079 0.00033 -0.00439 -0.00406 3.21845 R14 2.80399 0.00027 0.00008 0.00113 0.00120 2.80520 R15 2.51997 -0.00024 -0.00013 -0.00020 -0.00033 2.51965 R16 2.52327 0.00032 -0.00019 0.00065 0.00046 2.52373 R17 2.04452 0.00004 0.00002 0.00013 0.00015 2.04467 R18 2.04250 0.00009 0.00014 0.00021 0.00035 2.04286 R19 2.04246 -0.00005 -0.00011 -0.00011 -0.00022 2.04224 R20 2.04050 0.00004 -0.00002 0.00018 0.00015 2.04065 A1 2.02680 -0.00006 -0.00038 -0.00020 -0.00057 2.02622 A2 2.07006 0.00012 0.00041 0.00075 0.00115 2.07122 A3 2.18632 -0.00006 -0.00003 -0.00056 -0.00059 2.18573 A4 1.98674 0.00009 0.00067 0.00157 0.00224 1.98897 A5 1.82734 0.00002 0.00034 0.00053 0.00087 1.82821 A6 1.92368 0.00007 -0.00033 0.00028 -0.00005 1.92363 A7 1.92142 0.00004 0.00023 -0.00046 -0.00023 1.92120 A8 1.97485 -0.00012 -0.00111 -0.00107 -0.00218 1.97267 A9 1.81618 -0.00011 0.00030 -0.00098 -0.00068 1.81551 A10 2.00174 -0.00003 -0.00011 0.00059 0.00048 2.00222 A11 1.86522 -0.00009 -0.00020 -0.00039 -0.00059 1.86463 A12 1.89722 0.00010 -0.00009 0.00013 0.00005 1.89727 A13 1.80396 0.00006 -0.00033 -0.00052 -0.00085 1.80311 A14 1.99436 -0.00005 0.00017 0.00068 0.00085 1.99521 A15 1.89208 0.00000 0.00057 -0.00071 -0.00013 1.89195 A16 2.00644 0.00004 0.00021 0.00021 0.00042 2.00686 A17 2.19906 -0.00003 -0.00019 -0.00027 -0.00046 2.19860 A18 2.07733 -0.00001 -0.00002 0.00012 0.00010 2.07743 A19 1.86809 0.00019 0.00185 -0.00067 0.00118 1.86927 A20 1.69071 0.00026 0.00118 0.00008 0.00125 1.69197 A21 1.94168 -0.00009 -0.00260 0.00225 -0.00035 1.94133 A22 2.03402 -0.00008 -0.00136 0.00122 -0.00014 2.03389 A23 1.96086 0.00001 0.00008 -0.00002 0.00006 1.96092 A24 2.13091 -0.00013 -0.00007 -0.00034 -0.00041 2.13050 A25 2.19140 0.00012 -0.00001 0.00037 0.00035 2.19176 A26 1.96196 -0.00018 -0.00016 -0.00049 -0.00065 1.96132 A27 2.13845 0.00025 0.00034 0.00086 0.00120 2.13965 A28 2.18269 -0.00007 -0.00016 -0.00039 -0.00055 2.18214 A29 2.15363 -0.00002 -0.00013 -0.00010 -0.00022 2.15341 A30 2.15628 0.00002 -0.00003 0.00012 0.00009 2.15637 A31 1.97321 0.00000 0.00015 -0.00001 0.00015 1.97335 A32 2.15335 0.00007 0.00004 0.00043 0.00047 2.15382 A33 2.15719 0.00002 -0.00008 0.00006 -0.00001 2.15718 A34 1.97252 -0.00009 0.00005 -0.00054 -0.00049 1.97202 D1 -3.12495 0.00001 0.00006 0.00171 0.00177 -3.12318 D2 1.05912 -0.00011 -0.00083 0.00104 0.00021 1.05933 D3 -0.88451 -0.00002 -0.00120 0.00178 0.00058 -0.88393 D4 0.01187 0.00003 -0.00023 0.00116 0.00093 0.01279 D5 -2.08725 -0.00009 -0.00112 0.00049 -0.00063 -2.08788 D6 2.25231 0.00000 -0.00149 0.00123 -0.00027 2.25204 D7 -0.03519 0.00001 0.00130 -0.00294 -0.00165 -0.03684 D8 3.13564 0.00003 0.00133 -0.00572 -0.00439 3.13125 D9 3.11154 0.00000 0.00161 -0.00235 -0.00074 3.11080 D10 -0.00082 0.00001 0.00164 -0.00513 -0.00349 -0.00431 D11 -2.94544 0.00002 0.00168 -0.00040 0.00128 -2.94415 D12 -0.94259 0.00008 -0.00016 0.00188 0.00172 -0.94088 D13 1.19565 -0.00013 0.00055 -0.00235 -0.00180 1.19385 D14 -3.08469 -0.00006 -0.00129 -0.00007 -0.00136 -3.08605 D15 -0.92568 0.00006 0.00157 -0.00027 0.00130 -0.92438 D16 1.07716 0.00012 -0.00027 0.00201 0.00174 1.07890 D17 0.86776 0.00002 0.00042 0.00125 0.00167 0.86943 D18 -2.28672 0.00001 0.00222 -0.00018 0.00205 -2.28468 D19 3.11468 0.00011 0.00013 0.00275 0.00288 3.11756 D20 -0.03980 0.00010 0.00194 0.00133 0.00326 -0.03654 D21 -1.08311 0.00002 0.00002 0.00101 0.00103 -1.08208 D22 2.04559 0.00001 0.00182 -0.00042 0.00141 2.04700 D23 -3.09893 0.00008 -0.00046 0.00356 0.00310 -3.09583 D24 0.01561 0.00007 -0.00049 0.00612 0.00563 0.02125 D25 -1.11098 0.00008 -0.00105 0.00299 0.00194 -1.10904 D26 2.00356 0.00007 -0.00108 0.00555 0.00448 2.00804 D27 0.92774 0.00008 -0.00053 0.00203 0.00150 0.92923 D28 -2.24090 0.00007 -0.00056 0.00459 0.00403 -2.23688 D29 1.03841 0.00006 -0.00003 0.00153 0.00150 1.03992 D30 -3.12635 0.00001 -0.00042 0.00177 0.00135 -3.12499 D31 -1.00370 -0.00001 -0.00011 0.00194 0.00182 -1.00188 D32 -0.88396 0.00000 -0.00026 0.00130 0.00103 -0.88292 D33 2.25933 0.00002 -0.00003 0.00010 0.00007 2.25940 D34 3.13862 -0.00002 -0.00018 -0.00018 -0.00036 3.13826 D35 -0.00127 0.00001 0.00005 -0.00138 -0.00132 -0.00260 D36 1.13749 -0.00006 -0.00024 0.00053 0.00029 1.13778 D37 -2.00240 -0.00003 -0.00001 -0.00067 -0.00068 -2.00308 D38 -0.05572 -0.00014 0.00014 -0.00306 -0.00291 -0.05863 D39 1.88702 0.00017 0.00203 -0.00313 -0.00111 1.88591 D40 0.00842 0.00001 0.00032 -0.00217 -0.00185 0.00657 D41 -3.11990 0.00002 -0.00155 -0.00071 -0.00226 -3.12215 D42 -3.13494 -0.00001 0.00008 -0.00092 -0.00084 -3.13578 D43 0.01993 -0.00001 -0.00179 0.00054 -0.00125 0.01868 D44 3.13808 -0.00003 -0.00125 0.00127 0.00001 3.13809 D45 0.01000 -0.00004 -0.00066 -0.00041 -0.00107 0.00893 D46 -0.00158 0.00000 -0.00099 -0.00010 -0.00109 -0.00267 D47 -3.12967 -0.00001 -0.00040 -0.00177 -0.00217 -3.13183 D48 -3.11728 -0.00002 -0.00150 0.00177 0.00027 -3.11701 D49 0.00596 -0.00004 -0.00058 -0.00189 -0.00247 0.00349 D50 0.00975 -0.00003 0.00054 0.00016 0.00070 0.01045 D51 3.13299 -0.00005 0.00146 -0.00350 -0.00204 3.13095 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.010305 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-7.403257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295836 -1.089707 -0.301443 2 6 0 1.179946 -1.300615 -0.219545 3 6 0 0.389826 1.217246 -0.148968 4 6 0 -0.711368 0.187054 -0.292230 5 1 0 -0.941729 -1.956526 -0.368067 6 1 0 -1.736150 0.520773 -0.353193 7 1 0 0.038307 2.267165 -0.096017 8 1 0 1.483621 -2.362205 -0.248313 9 16 0 1.683104 -0.529993 1.418541 10 8 0 3.137247 -0.461960 1.430908 11 8 0 0.996242 1.004112 1.143943 12 6 0 1.443315 0.960453 -1.223574 13 6 0 1.885845 -0.456186 -1.253220 14 6 0 1.888856 1.929274 -2.023994 15 6 0 2.811528 -0.952992 -2.077757 16 1 0 2.636661 1.771851 -2.789964 17 1 0 1.549292 2.954056 -1.967869 18 1 0 3.340494 -0.356244 -2.807148 19 1 0 3.122972 -1.986958 -2.072956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493024 0.000000 3 C 2.411517 2.639866 0.000000 4 C 1.342711 2.407387 1.514744 0.000000 5 H 1.083048 2.225710 3.448750 2.157256 0.000000 6 H 2.161210 3.440775 2.246455 1.079474 2.601603 7 H 3.379711 3.748020 1.108467 2.219769 4.344427 8 H 2.188273 1.104545 3.744159 3.364317 2.461959 9 S 2.681012 1.878923 2.680018 3.028925 3.480907 10 O 3.896302 2.694136 3.586651 4.266411 4.701924 11 O 2.853539 2.684141 1.443878 2.376154 3.848023 12 C 2.842205 2.487944 1.526617 2.471478 3.863819 13 C 2.463120 1.509913 2.501563 2.843022 3.321098 14 C 4.105400 3.767064 2.503956 3.577080 5.084658 15 C 3.581857 2.497169 3.780847 4.110792 4.244652 16 H 4.793828 4.262525 3.511511 4.467611 5.707124 17 H 4.746945 4.614680 2.769344 3.946472 5.733966 18 H 4.476541 3.500784 4.271794 4.799746 5.181453 19 H 3.953677 2.771560 4.630199 4.753890 4.407876 6 7 8 9 10 6 H 0.000000 7 H 2.502943 0.000000 8 H 4.323134 4.852133 0.000000 9 S 3.991798 3.580968 2.484994 0.000000 10 O 5.281930 4.402619 3.027408 1.455786 0.000000 11 O 3.152935 2.012571 3.675324 1.703133 2.610674 12 C 3.325640 2.225517 3.463065 3.042975 3.455278 13 C 3.857894 3.488431 2.191924 2.680458 2.961518 14 C 4.232744 2.693658 4.661979 4.235726 4.383244 15 C 5.082075 4.689079 2.663848 3.698157 3.557800 16 H 5.159896 3.775464 4.987977 4.890733 4.801694 17 H 4.395700 2.501744 5.587828 4.860481 5.073702 18 H 5.706432 5.013675 3.744261 4.542419 4.244244 19 H 5.732135 5.614357 2.481452 4.048026 3.821373 11 12 13 14 15 11 O 0.000000 12 C 2.409754 0.000000 13 C 2.944529 1.484446 0.000000 14 C 3.418846 1.333339 2.506895 0.000000 15 C 4.183882 2.502581 1.335503 3.026825 0.000000 16 H 4.330823 2.129793 2.808818 1.081991 2.821805 17 H 3.713694 2.130647 3.500534 1.081033 4.107351 18 H 4.791367 2.800122 2.130888 2.818541 1.080704 19 H 4.880360 3.497132 2.132068 4.106375 1.079865 16 17 18 19 16 H 0.000000 17 H 1.804389 0.000000 18 H 2.241532 3.856278 0.000000 19 H 3.857363 5.186630 1.801550 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 -0.346821 -0.987280 1.703721 2 6 0 -0.459604 0.400162 1.163900 3 6 0 0.465303 -1.402211 -0.528700 4 6 0 0.146014 -1.910182 0.862152 5 1 0 -0.655831 -1.174321 2.724760 6 1 0 0.303541 -2.954046 1.087531 7 1 0 0.828761 -2.177098 -1.233077 8 1 0 -0.851412 1.133794 1.890736 9 16 0 -1.631248 0.251109 -0.297395 10 8 0 -1.568714 1.509693 -1.026347 11 8 0 -0.783781 -0.978567 -1.116150 12 6 0 1.378336 -0.184724 -0.407645 13 6 0 0.848681 0.825956 0.541866 14 6 0 2.515092 -0.081033 -1.096721 15 6 0 1.432185 1.994021 0.822428 16 1 0 3.176118 0.772929 -1.029657 17 1 0 2.865898 -0.834938 -1.787513 18 1 0 2.356694 2.321466 0.368572 19 1 0 1.021053 2.717220 1.510949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583081 1.1197576 0.9680308 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 352.8028960562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000118 0.000681 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323575016715E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 0.000083777 0.000135602 -0.000034536 2 6 -0.000125700 0.000030736 0.000011354 3 6 -0.000085995 -0.000049819 0.000005973 4 6 0.000089400 -0.000023237 0.000013030 5 1 0.000004700 0.000019287 -0.000048928 6 1 0.000016054 0.000013959 0.000048143 7 1 -0.000020286 -0.000023590 0.000001689 8 1 0.000020159 0.000033369 -0.000021613 9 16 -0.000086494 0.000249860 0.000028502 10 8 0.000085833 -0.000008646 -0.000007701 11 8 0.000025010 -0.000271757 -0.000041958 12 6 0.000000754 -0.000140743 -0.000087038 13 6 0.000146691 -0.000064282 -0.000060540 14 6 -0.000047836 -0.000032060 0.000029473 15 6 -0.000104477 0.000143851 0.000242573 16 1 0.000025361 0.000021499 -0.000003488 17 1 0.000035896 0.000016085 0.000008476 18 1 -0.000049292 -0.000041911 -0.000041306 19 1 -0.000013557 -0.000008201 -0.000042105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271757 RMS 0.000082404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249116 RMS 0.000048972 Search for a local minimum. Step number 27 out of a maximum of 114 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 21 22 23 24 25 26 27 DE= -7.43D-06 DEPred=-7.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.6250D+00 5.0132D-02 Trust test= 1.00D+00 RLast= 1.67D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00424 0.00736 0.00963 0.01269 0.01456 Eigenvalues --- 0.01774 0.02155 0.02224 0.02649 0.02760 Eigenvalues --- 0.03061 0.03343 0.04102 0.05325 0.07261 Eigenvalues --- 0.07323 0.07561 0.09396 0.10926 0.11142 Eigenvalues --- 0.12793 0.15183 0.15896 0.15997 0.16011 Eigenvalues --- 0.16019 0.16043 0.17233 0.18599 0.20333 Eigenvalues --- 0.21901 0.24813 0.25651 0.27721 0.28192 Eigenvalues --- 0.29183 0.29724 0.30701 0.31414 0.31588 Eigenvalues --- 0.31628 0.31745 0.36390 0.37195 0.37239 Eigenvalues --- 0.37308 0.37474 0.54887 0.60796 0.72128 Eigenvalues --- 0.83754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-5.75657092D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93279 0.13509 -0.09084 0.02296 Iteration 1 RMS(Cart)= 0.00145755 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82141 -0.00008 -0.00002 -0.00024 -0.00026 2.82115 R2 2.53736 -0.00013 0.00003 -0.00003 0.00000 2.53735 R3 2.04666 -0.00002 0.00001 -0.00003 -0.00002 2.04664 R4 2.08729 -0.00003 0.00003 0.00003 0.00005 2.08734 R5 3.55065 0.00004 -0.00009 0.00025 0.00016 3.55081 R6 2.85332 -0.00009 -0.00007 0.00003 -0.00005 2.85328 R7 2.86245 -0.00016 0.00000 -0.00043 -0.00044 2.86201 R8 2.09470 -0.00002 0.00002 -0.00010 -0.00008 2.09462 R9 2.72853 -0.00004 0.00009 0.00027 0.00036 2.72889 R10 2.88489 0.00001 -0.00002 0.00011 0.00009 2.88498 R11 2.03991 -0.00001 0.00002 -0.00003 0.00000 2.03991 R12 2.75104 0.00009 0.00012 0.00011 0.00023 2.75127 R13 3.21845 -0.00023 0.00008 -0.00159 -0.00151 3.21694 R14 2.80520 -0.00012 -0.00004 -0.00010 -0.00014 2.80506 R15 2.51965 -0.00001 0.00000 -0.00009 -0.00010 2.51955 R16 2.52373 -0.00025 -0.00006 -0.00028 -0.00034 2.52339 R17 2.04467 0.00002 0.00000 0.00006 0.00006 2.04472 R18 2.04286 0.00000 0.00001 0.00002 0.00003 2.04288 R19 2.04224 -0.00002 -0.00002 -0.00005 -0.00007 2.04217 R20 2.04065 0.00000 -0.00001 0.00005 0.00004 2.04069 A1 2.02622 0.00003 -0.00002 0.00009 0.00008 2.02630 A2 2.07122 0.00000 0.00004 -0.00004 0.00000 2.07122 A3 2.18573 -0.00002 -0.00003 -0.00005 -0.00008 2.18565 A4 1.98897 0.00002 0.00009 0.00037 0.00046 1.98944 A5 1.82821 0.00002 -0.00003 0.00105 0.00103 1.82924 A6 1.92363 -0.00001 0.00003 -0.00052 -0.00049 1.92314 A7 1.92120 0.00000 0.00004 -0.00016 -0.00013 1.92107 A8 1.97267 -0.00003 -0.00008 -0.00037 -0.00045 1.97222 A9 1.81551 0.00001 -0.00006 -0.00032 -0.00038 1.81512 A10 2.00222 -0.00003 -0.00004 0.00003 -0.00001 2.00221 A11 1.86463 0.00000 -0.00007 -0.00038 -0.00045 1.86418 A12 1.89727 0.00001 0.00005 0.00021 0.00026 1.89752 A13 1.80311 0.00001 -0.00010 -0.00007 -0.00016 1.80295 A14 1.99521 0.00002 0.00001 0.00040 0.00041 1.99563 A15 1.89195 -0.00003 0.00014 -0.00030 -0.00016 1.89179 A16 2.00686 -0.00002 0.00002 -0.00013 -0.00011 2.00675 A17 2.19860 0.00003 -0.00003 0.00028 0.00025 2.19885 A18 2.07743 -0.00001 0.00000 -0.00017 -0.00017 2.07726 A19 1.86927 0.00000 0.00029 -0.00044 -0.00015 1.86912 A20 1.69197 -0.00006 0.00020 -0.00043 -0.00022 1.69175 A21 1.94133 0.00004 -0.00112 0.00223 0.00112 1.94245 A22 2.03389 0.00008 -0.00028 0.00083 0.00055 2.03444 A23 1.96092 -0.00002 0.00002 -0.00005 -0.00002 1.96090 A24 2.13050 0.00000 -0.00001 -0.00012 -0.00013 2.13037 A25 2.19176 0.00003 -0.00002 0.00017 0.00015 2.19191 A26 1.96132 0.00000 0.00000 -0.00011 -0.00011 1.96121 A27 2.13965 0.00000 0.00004 0.00015 0.00018 2.13984 A28 2.18214 0.00000 -0.00003 -0.00002 -0.00006 2.18208 A29 2.15341 0.00001 -0.00003 0.00008 0.00006 2.15347 A30 2.15637 0.00001 -0.00001 0.00012 0.00011 2.15648 A31 1.97335 -0.00003 0.00003 -0.00022 -0.00018 1.97317 A32 2.15382 0.00001 -0.00001 0.00020 0.00018 2.15400 A33 2.15718 0.00001 -0.00002 0.00011 0.00009 2.15726 A34 1.97202 -0.00003 0.00004 -0.00028 -0.00024 1.97179 D1 -3.12318 0.00000 -0.00035 -0.00045 -0.00081 -3.12398 D2 1.05933 -0.00003 -0.00043 -0.00117 -0.00160 1.05773 D3 -0.88393 -0.00004 -0.00036 -0.00111 -0.00146 -0.88539 D4 0.01279 0.00001 -0.00036 -0.00103 -0.00139 0.01141 D5 -2.08788 -0.00002 -0.00044 -0.00174 -0.00218 -2.09006 D6 2.25204 -0.00003 -0.00036 -0.00168 -0.00204 2.24999 D7 -0.03684 0.00003 0.00063 0.00093 0.00156 -0.03527 D8 3.13125 0.00004 0.00097 0.00184 0.00281 3.13405 D9 3.11080 0.00002 0.00064 0.00155 0.00219 3.11298 D10 -0.00431 0.00003 0.00098 0.00245 0.00343 -0.00087 D11 -2.94415 0.00002 0.00095 -0.00067 0.00028 -2.94387 D12 -0.94088 0.00004 -0.00009 0.00146 0.00137 -0.93951 D13 1.19385 -0.00002 0.00084 -0.00166 -0.00082 1.19303 D14 -3.08605 0.00000 -0.00021 0.00046 0.00026 -3.08579 D15 -0.92438 0.00001 0.00095 -0.00095 -0.00001 -0.92439 D16 1.07890 0.00003 -0.00010 0.00118 0.00108 1.07997 D17 0.86943 0.00000 -0.00025 0.00091 0.00066 0.87009 D18 -2.28468 0.00001 0.00019 0.00201 0.00220 -2.28248 D19 3.11756 -0.00001 -0.00016 0.00067 0.00051 3.11808 D20 -0.03654 0.00000 0.00028 0.00177 0.00205 -0.03449 D21 -1.08208 -0.00002 -0.00019 0.00008 -0.00012 -1.08219 D22 2.04700 -0.00001 0.00024 0.00118 0.00142 2.04842 D23 -3.09583 0.00000 -0.00042 0.00021 -0.00021 -3.09604 D24 0.02125 0.00000 -0.00073 -0.00062 -0.00135 0.01989 D25 -1.10904 0.00001 -0.00060 -0.00009 -0.00070 -1.10974 D26 2.00804 0.00000 -0.00092 -0.00092 -0.00184 2.00619 D27 0.92923 -0.00001 -0.00045 -0.00054 -0.00099 0.92824 D28 -2.23688 -0.00002 -0.00076 -0.00137 -0.00213 -2.23901 D29 1.03992 0.00001 -0.00003 0.00118 0.00114 1.04106 D30 -3.12499 -0.00001 -0.00016 0.00100 0.00084 -3.12415 D31 -1.00188 0.00001 -0.00013 0.00129 0.00116 -1.00072 D32 -0.88292 -0.00002 -0.00017 0.00043 0.00025 -0.88267 D33 2.25940 0.00001 -0.00003 0.00194 0.00191 2.26131 D34 3.13826 -0.00001 -0.00017 -0.00012 -0.00029 3.13797 D35 -0.00260 0.00001 -0.00003 0.00139 0.00136 -0.00124 D36 1.13778 -0.00002 -0.00016 -0.00007 -0.00023 1.13755 D37 -2.00308 0.00000 -0.00001 0.00144 0.00143 -2.00165 D38 -0.05863 0.00000 0.00020 -0.00157 -0.00138 -0.06001 D39 1.88591 -0.00002 0.00031 -0.00163 -0.00133 1.88458 D40 0.00657 -0.00001 0.00043 -0.00080 -0.00037 0.00620 D41 -3.12215 -0.00002 -0.00002 -0.00193 -0.00195 -3.12410 D42 -3.13578 -0.00003 0.00028 -0.00237 -0.00210 -3.13788 D43 0.01868 -0.00004 -0.00017 -0.00351 -0.00367 0.01501 D44 3.13809 -0.00003 -0.00029 -0.00169 -0.00197 3.13612 D45 0.00893 0.00002 -0.00008 -0.00045 -0.00053 0.00840 D46 -0.00267 -0.00001 -0.00012 0.00003 -0.00009 -0.00276 D47 -3.13183 0.00004 0.00009 0.00127 0.00136 -3.13048 D48 -3.11701 -0.00007 -0.00040 -0.00165 -0.00205 -3.11906 D49 0.00349 0.00003 0.00010 0.00009 0.00019 0.00367 D50 0.01045 -0.00005 0.00009 -0.00041 -0.00032 0.01013 D51 3.13095 0.00004 0.00059 0.00133 0.00192 3.13287 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005051 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-1.147685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295454 -1.089965 -0.301941 2 6 0 1.180199 -1.300273 -0.218683 3 6 0 0.389052 1.217050 -0.149704 4 6 0 -0.711632 0.186584 -0.292469 5 1 0 -0.940875 -1.956994 -0.370227 6 1 0 -1.736602 0.520009 -0.351826 7 1 0 0.037157 2.266796 -0.096734 8 1 0 1.484798 -2.361644 -0.246864 9 16 0 1.683681 -0.528221 1.418726 10 8 0 3.137948 -0.460104 1.430496 11 8 0 0.995220 1.004178 1.143579 12 6 0 1.443063 0.960164 -1.223841 13 6 0 1.885972 -0.456295 -1.252776 14 6 0 1.889864 1.929292 -2.023098 15 6 0 2.810483 -0.953466 -2.078114 16 1 0 2.639333 1.772384 -2.787588 17 1 0 1.550795 2.954238 -1.966694 18 1 0 3.338035 -0.357442 -2.809064 19 1 0 3.121133 -1.987695 -2.074045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492888 0.000000 3 C 2.411233 2.639619 0.000000 4 C 1.342710 2.407325 1.514513 0.000000 5 H 1.083038 2.225580 3.448462 2.157203 0.000000 6 H 2.161344 3.440768 2.246136 1.079471 2.601742 7 H 3.379435 3.747719 1.108423 2.219522 4.344162 8 H 2.188493 1.104574 3.743949 3.364499 2.462286 9 S 2.682020 1.879007 2.679927 3.029300 3.482821 10 O 3.896962 2.694151 3.586962 4.266858 4.703199 11 O 2.853209 2.683369 1.444068 2.375718 3.848196 12 C 2.841719 2.487773 1.526663 2.471556 3.862852 13 C 2.462569 1.509889 2.501524 2.843067 3.319948 14 C 4.105351 3.766912 2.503863 3.577693 5.084121 15 C 3.580540 2.497115 3.780639 4.110174 4.242243 16 H 4.794211 4.262578 3.511495 4.468708 5.706994 17 H 4.747169 4.614515 2.769282 3.947343 5.733876 18 H 4.474874 3.500752 4.271735 4.798856 5.178375 19 H 3.952131 2.771668 4.630091 4.753061 4.404980 6 7 8 9 10 6 H 0.000000 7 H 2.502510 0.000000 8 H 4.323466 4.851872 0.000000 9 S 3.991488 3.580472 2.484992 0.000000 10 O 5.281905 4.402648 3.026928 1.455909 0.000000 11 O 3.151747 2.012576 3.674477 1.702331 2.611077 12 C 3.326322 2.225810 3.462750 3.042424 3.454749 13 C 3.858487 3.488521 2.191611 2.680116 2.960980 14 C 4.234440 2.693940 4.661676 4.234151 4.381123 15 C 5.082044 4.689060 2.663434 3.698433 3.558227 16 H 5.162382 3.775773 4.987827 4.888674 4.798421 17 H 4.397755 2.502086 5.587556 4.858627 5.071260 18 H 5.706126 5.013897 3.743820 4.543156 4.245520 19 H 5.731684 5.614388 2.481133 4.049171 3.823038 11 12 13 14 15 11 O 0.000000 12 C 2.409809 0.000000 13 C 2.944306 1.484372 0.000000 14 C 3.418197 1.333286 2.506878 0.000000 15 C 4.184119 2.502318 1.335320 3.026691 0.000000 16 H 4.329818 2.129805 2.808952 1.082021 2.821861 17 H 3.712842 2.130674 3.500537 1.081048 4.107235 18 H 4.792304 2.799989 2.130796 2.818527 1.080669 19 H 4.880975 3.496946 2.131968 4.106264 1.079884 16 17 18 19 16 H 0.000000 17 H 1.804318 0.000000 18 H 2.241607 3.856299 0.000000 19 H 3.857391 5.186539 1.801395 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 -0.346098 -0.987393 1.703915 2 6 0 -0.459254 0.399868 1.164081 3 6 0 0.464256 -1.402605 -0.528790 4 6 0 0.145077 -1.910679 0.861798 5 1 0 -0.653034 -1.174041 2.725640 6 1 0 0.300397 -2.955090 1.086160 7 1 0 0.826509 -2.177602 -1.233597 8 1 0 -0.850390 1.133987 1.890830 9 16 0 -1.630893 0.252344 -0.297481 10 8 0 -1.567377 1.511486 -1.025626 11 8 0 -0.785192 -0.978067 -1.115290 12 6 0 1.377839 -0.185443 -0.408025 13 6 0 0.849083 0.825208 0.541903 14 6 0 2.513259 -0.081388 -1.099145 15 6 0 1.434217 1.991911 0.823862 16 1 0 3.173879 0.773059 -1.033791 17 1 0 2.862813 -0.834816 -1.791115 18 1 0 2.359723 2.318245 0.371325 19 1 0 1.024679 2.714530 1.513971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3580285 1.1199433 0.9683443 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 352.8141968812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 -0.000226 0.000354 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584689450E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9991 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 0.000021717 0.000086864 -0.000003377 2 6 0.000029665 -0.000022925 -0.000055092 3 6 -0.000045488 -0.000023084 0.000045198 4 6 0.000019070 -0.000056054 0.000035907 5 1 -0.000005309 0.000005675 0.000014344 6 1 0.000008081 -0.000009988 -0.000031184 7 1 0.000000032 -0.000001661 -0.000025722 8 1 -0.000027944 0.000025835 0.000004787 9 16 0.000011062 0.000043775 0.000094170 10 8 -0.000035421 0.000006230 -0.000038622 11 8 0.000006625 -0.000051830 -0.000055407 12 6 0.000034591 -0.000041188 0.000086173 13 6 -0.000048653 0.000004589 -0.000061620 14 6 0.000046183 0.000039472 0.000022523 15 6 -0.000030764 -0.000005279 0.000014726 16 1 -0.000015605 0.000004512 -0.000027831 17 1 0.000000682 0.000000911 -0.000011439 18 1 0.000001966 -0.000007513 -0.000014121 19 1 0.000029510 0.000001661 0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094170 RMS 0.000034838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077083 RMS 0.000018281 Search for a local minimum. Step number 28 out of a maximum of 114 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 21 22 23 24 25 26 27 28 DE= -9.67D-07 DEPred=-1.15D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 3.6250D+00 3.3927D-02 Trust test= 8.43D-01 RLast= 1.13D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 0 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00897 0.00964 0.01255 0.01413 Eigenvalues --- 0.01873 0.02162 0.02218 0.02650 0.02807 Eigenvalues --- 0.03050 0.03735 0.04138 0.05331 0.07263 Eigenvalues --- 0.07496 0.07505 0.09530 0.10948 0.11126 Eigenvalues --- 0.12813 0.14950 0.15834 0.16000 0.16015 Eigenvalues --- 0.16018 0.16063 0.17265 0.18438 0.20102 Eigenvalues --- 0.21821 0.24785 0.25525 0.27713 0.28071 Eigenvalues --- 0.29202 0.29768 0.30690 0.31416 0.31588 Eigenvalues --- 0.31622 0.31633 0.36046 0.37185 0.37238 Eigenvalues --- 0.37314 0.37352 0.55567 0.60787 0.71325 Eigenvalues --- 0.84291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.98444637D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94807 0.12120 -0.10800 0.03068 0.00805 Iteration 1 RMS(Cart)= 0.00150404 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 -0.00002 -0.00006 -0.00008 -0.00015 2.82100 R2 2.53735 -0.00008 -0.00001 -0.00006 -0.00007 2.53728 R3 2.04664 0.00000 0.00001 0.00000 0.00000 2.04665 R4 2.08734 -0.00003 -0.00003 -0.00006 -0.00009 2.08725 R5 3.55081 0.00003 0.00051 -0.00033 0.00018 3.55099 R6 2.85328 -0.00001 0.00004 -0.00004 0.00001 2.85328 R7 2.86201 -0.00002 -0.00001 -0.00008 -0.00009 2.86193 R8 2.09462 0.00000 -0.00001 -0.00002 -0.00003 2.09459 R9 2.72889 -0.00004 0.00004 -0.00009 -0.00004 2.72885 R10 2.88498 0.00000 0.00000 0.00006 0.00007 2.88504 R11 2.03991 -0.00001 0.00000 -0.00002 -0.00002 2.03989 R12 2.75127 -0.00004 0.00003 0.00005 0.00008 2.75135 R13 3.21694 -0.00005 -0.00037 -0.00004 -0.00041 3.21653 R14 2.80506 -0.00002 0.00009 -0.00015 -0.00006 2.80499 R15 2.51955 0.00005 0.00000 0.00002 0.00003 2.51957 R16 2.52339 0.00000 0.00009 -0.00020 -0.00011 2.52328 R17 2.04472 0.00001 0.00000 0.00003 0.00003 2.04476 R18 2.04288 0.00000 0.00000 0.00001 0.00000 2.04289 R19 2.04217 0.00001 0.00000 0.00000 0.00000 2.04217 R20 2.04069 0.00001 0.00001 0.00001 0.00002 2.04071 A1 2.02630 0.00002 0.00003 0.00001 0.00004 2.02634 A2 2.07122 0.00000 0.00002 -0.00004 -0.00002 2.07120 A3 2.18565 -0.00002 -0.00006 0.00003 -0.00002 2.18562 A4 1.98944 0.00000 0.00005 -0.00003 0.00003 1.98947 A5 1.82924 -0.00001 -0.00007 0.00035 0.00028 1.82952 A6 1.92314 0.00000 0.00012 -0.00042 -0.00030 1.92284 A7 1.92107 0.00000 -0.00006 0.00002 -0.00005 1.92102 A8 1.97222 0.00000 0.00007 -0.00008 0.00000 1.97222 A9 1.81512 0.00001 -0.00015 0.00022 0.00007 1.81519 A10 2.00221 0.00001 0.00006 -0.00004 0.00002 2.00223 A11 1.86418 0.00000 -0.00001 -0.00004 -0.00005 1.86413 A12 1.89752 0.00001 0.00003 0.00018 0.00022 1.89774 A13 1.80295 0.00001 -0.00003 0.00013 0.00011 1.80306 A14 1.99563 -0.00001 0.00002 -0.00005 -0.00003 1.99560 A15 1.89179 -0.00001 -0.00010 -0.00021 -0.00030 1.89149 A16 2.00675 -0.00001 0.00000 -0.00006 -0.00006 2.00669 A17 2.19885 0.00000 -0.00002 0.00010 0.00008 2.19894 A18 2.07726 0.00001 0.00002 -0.00004 -0.00002 2.07724 A19 1.86912 -0.00004 -0.00025 0.00002 -0.00023 1.86889 A20 1.69175 -0.00003 -0.00009 0.00000 -0.00010 1.69165 A21 1.94245 0.00001 0.00013 -0.00041 -0.00028 1.94217 A22 2.03444 0.00003 0.00020 -0.00006 0.00014 2.03458 A23 1.96090 0.00000 0.00000 0.00004 0.00004 1.96094 A24 2.13037 -0.00001 -0.00002 -0.00008 -0.00009 2.13028 A25 2.19191 0.00000 0.00002 0.00003 0.00006 2.19196 A26 1.96121 -0.00002 -0.00001 -0.00007 -0.00008 1.96113 A27 2.13984 0.00000 0.00003 -0.00001 0.00003 2.13987 A28 2.18208 0.00002 -0.00002 0.00007 0.00005 2.18213 A29 2.15347 0.00001 0.00000 0.00007 0.00007 2.15354 A30 2.15648 0.00000 0.00001 0.00006 0.00007 2.15655 A31 1.97317 -0.00001 0.00000 -0.00013 -0.00014 1.97303 A32 2.15400 0.00001 0.00002 0.00006 0.00008 2.15408 A33 2.15726 0.00001 0.00000 0.00009 0.00009 2.15736 A34 1.97179 -0.00002 -0.00003 -0.00014 -0.00017 1.97161 D1 -3.12398 0.00000 0.00005 0.00038 0.00044 -3.12355 D2 1.05773 0.00001 0.00014 0.00014 0.00029 1.05802 D3 -0.88539 0.00000 0.00030 -0.00011 0.00020 -0.88520 D4 0.01141 0.00000 0.00007 0.00033 0.00040 0.01181 D5 -2.09006 0.00001 0.00017 0.00009 0.00025 -2.08981 D6 2.24999 0.00000 0.00032 -0.00016 0.00016 2.25015 D7 -0.03527 -0.00001 -0.00032 -0.00062 -0.00095 -0.03622 D8 3.13405 -0.00002 -0.00052 -0.00070 -0.00122 3.13284 D9 3.11298 -0.00001 -0.00034 -0.00056 -0.00091 3.11208 D10 -0.00087 -0.00002 -0.00054 -0.00063 -0.00118 -0.00205 D11 -2.94387 0.00002 0.00006 0.00131 0.00137 -2.94251 D12 -0.93951 0.00000 0.00010 0.00086 0.00096 -0.93855 D13 1.19303 0.00002 0.00007 0.00112 0.00119 1.19422 D14 -3.08579 0.00001 0.00011 0.00067 0.00078 -3.08501 D15 -0.92439 0.00002 0.00010 0.00107 0.00117 -0.92321 D16 1.07997 0.00000 0.00014 0.00063 0.00077 1.08074 D17 0.87009 0.00001 -0.00009 0.00166 0.00158 0.87167 D18 -2.28248 -0.00001 -0.00042 0.00170 0.00128 -2.28120 D19 3.11808 0.00000 0.00015 0.00121 0.00136 3.11944 D20 -0.03449 -0.00001 -0.00019 0.00125 0.00106 -0.03343 D21 -1.08219 0.00001 0.00002 0.00133 0.00135 -1.08085 D22 2.04842 0.00000 -0.00032 0.00136 0.00105 2.04947 D23 -3.09604 -0.00001 0.00026 0.00023 0.00049 -3.09555 D24 0.01989 0.00000 0.00044 0.00030 0.00074 0.02063 D25 -1.10974 0.00001 0.00025 0.00034 0.00060 -1.10914 D26 2.00619 0.00002 0.00044 0.00041 0.00085 2.00704 D27 0.92824 0.00000 0.00015 0.00017 0.00033 0.92857 D28 -2.23901 0.00001 0.00033 0.00024 0.00058 -2.23843 D29 1.04106 -0.00001 0.00008 0.00096 0.00104 1.04210 D30 -3.12415 0.00000 0.00013 0.00096 0.00109 -3.12306 D31 -1.00072 -0.00001 0.00009 0.00087 0.00097 -0.99975 D32 -0.88267 0.00002 0.00009 0.00138 0.00147 -0.88120 D33 2.26131 0.00001 -0.00010 0.00157 0.00147 2.26278 D34 3.13797 0.00002 -0.00004 0.00132 0.00128 3.13925 D35 -0.00124 0.00000 -0.00023 0.00151 0.00128 0.00004 D36 1.13755 0.00002 0.00004 0.00132 0.00136 1.13892 D37 -2.00165 0.00001 -0.00014 0.00151 0.00136 -2.00029 D38 -0.06001 0.00001 -0.00017 -0.00127 -0.00144 -0.06144 D39 1.88458 -0.00004 -0.00045 -0.00137 -0.00182 1.88276 D40 0.00620 -0.00002 -0.00007 -0.00218 -0.00225 0.00395 D41 -3.12410 -0.00001 0.00028 -0.00222 -0.00194 -3.12604 D42 -3.13788 -0.00001 0.00012 -0.00237 -0.00225 -3.14013 D43 0.01501 0.00000 0.00047 -0.00241 -0.00194 0.01307 D44 3.13612 0.00003 0.00032 0.00025 0.00056 3.13668 D45 0.00840 0.00000 0.00007 -0.00016 -0.00010 0.00830 D46 -0.00276 0.00002 0.00011 0.00046 0.00057 -0.00219 D47 -3.13048 -0.00001 -0.00014 0.00005 -0.00009 -3.13057 D48 -3.11906 0.00000 0.00036 -0.00071 -0.00034 -3.11941 D49 0.00367 -0.00001 -0.00006 -0.00033 -0.00039 0.00328 D50 0.01013 -0.00002 -0.00002 -0.00066 -0.00068 0.00945 D51 3.13287 -0.00003 -0.00044 -0.00029 -0.00073 3.13214 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005645 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-2.643737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295196 -1.090436 -0.301513 2 6 0 1.180449 -1.300207 -0.218153 3 6 0 0.388425 1.216772 -0.150058 4 6 0 -0.711808 0.185937 -0.293147 5 1 0 -0.940337 -1.957736 -0.369035 6 1 0 -1.736789 0.519061 -0.353799 7 1 0 0.036179 2.266406 -0.097508 8 1 0 1.485419 -2.361437 -0.245851 9 16 0 1.684228 -0.527111 1.418781 10 8 0 3.138461 -0.457116 1.429039 11 8 0 0.994042 1.004251 1.143514 12 6 0 1.443386 0.960097 -1.223362 13 6 0 1.885528 -0.456552 -1.252988 14 6 0 1.891480 1.929675 -2.021372 15 6 0 2.809027 -0.954056 -2.079162 16 1 0 2.641261 1.772986 -2.785627 17 1 0 1.552872 2.954753 -1.964553 18 1 0 3.335896 -0.358381 -2.810889 19 1 0 3.119648 -1.988307 -2.075184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492810 0.000000 3 C 2.411117 2.639530 0.000000 4 C 1.342670 2.407257 1.514466 0.000000 5 H 1.083040 2.225499 3.448342 2.157155 0.000000 6 H 2.161344 3.440700 2.246074 1.079462 2.601748 7 H 3.379322 3.747618 1.108409 2.219484 4.344040 8 H 2.188408 1.104528 3.743814 3.364395 2.462202 9 S 2.682325 1.879102 2.679829 3.029872 3.483004 10 O 3.896910 2.694040 3.585826 4.266616 4.703352 11 O 2.852709 2.683171 1.444045 2.375617 3.847465 12 C 2.842034 2.487681 1.526698 2.471737 3.863387 13 C 2.462248 1.509891 2.501556 2.842576 3.319704 14 C 4.106159 3.766869 2.503842 3.578337 5.085408 15 C 3.579781 2.497087 3.780641 4.109223 4.241420 16 H 4.795079 4.262676 3.511533 4.469256 5.708419 17 H 4.748117 4.614466 2.769279 3.948255 5.735357 18 H 4.474115 3.500753 4.271851 4.797834 5.177525 19 H 3.951359 2.771739 4.630142 4.752162 4.404016 6 7 8 9 10 6 H 0.000000 7 H 2.502462 0.000000 8 H 4.323372 4.851724 0.000000 9 S 3.992477 3.580354 2.485010 0.000000 10 O 5.281998 4.401372 3.027250 1.455952 0.000000 11 O 3.151951 2.012628 3.674185 1.702115 2.610680 12 C 3.326285 2.225808 3.462641 3.041498 3.452101 13 C 3.857660 3.488513 2.191574 2.680270 2.960256 14 C 4.234970 2.693842 4.661652 4.232422 4.376880 15 C 5.080492 4.689031 2.663399 3.699062 3.558505 16 H 5.162697 3.775698 4.987974 4.887064 4.794160 17 H 4.398749 2.502007 5.587518 4.856704 5.066696 18 H 5.704326 5.013988 3.743785 4.543851 4.245671 19 H 5.730187 5.614407 2.481208 4.050100 3.824197 11 12 13 14 15 11 O 0.000000 12 C 2.409556 0.000000 13 C 2.944811 1.484339 0.000000 14 C 3.417354 1.333301 2.506896 0.000000 15 C 4.185066 2.502269 1.335262 3.026737 0.000000 16 H 4.329253 2.129874 2.809084 1.082038 2.822055 17 H 3.711715 2.130728 3.500569 1.081050 4.107292 18 H 4.793574 2.800039 2.130789 2.818665 1.080668 19 H 4.881968 3.496933 2.131979 4.106321 1.079896 16 17 18 19 16 H 0.000000 17 H 1.804252 0.000000 18 H 2.241847 3.856464 0.000000 19 H 3.857578 5.186605 1.801301 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 -0.347923 -0.987169 1.703908 2 6 0 -0.458838 0.400282 1.164318 3 6 0 0.461755 -1.403387 -0.528729 4 6 0 0.142364 -1.910995 0.861930 5 1 0 -0.655625 -1.173559 2.725453 6 1 0 0.297093 -2.955448 1.086462 7 1 0 0.822815 -2.178839 -1.233626 8 1 0 -0.848887 1.134888 1.891090 9 16 0 -1.630348 0.255296 -0.297725 10 8 0 -1.562854 1.514079 -1.026221 11 8 0 -0.787326 -0.977181 -1.114739 12 6 0 1.376749 -0.187180 -0.408598 13 6 0 0.850518 0.823395 0.542760 14 6 0 2.511190 -0.083914 -1.101469 15 6 0 1.438279 1.988369 0.826131 16 1 0 3.173130 0.769548 -1.036330 17 1 0 2.858950 -0.837298 -1.794393 18 1 0 2.364720 2.313054 0.374323 19 1 0 1.030244 2.711328 1.516793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575955 1.1201442 0.9688730 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 352.8265227452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 -0.000053 0.000856 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587904912E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9991 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 -0.000017574 0.000028556 0.000000485 2 6 0.000058556 -0.000030727 -0.000020898 3 6 -0.000001976 -0.000001559 -0.000000918 4 6 -0.000000036 -0.000006854 0.000025238 5 1 -0.000009126 0.000002812 -0.000003684 6 1 -0.000000924 -0.000013638 -0.000002486 7 1 -0.000002961 0.000002215 -0.000020998 8 1 -0.000020754 0.000003731 0.000008375 9 16 0.000053856 0.000010188 0.000038813 10 8 -0.000050285 -0.000015248 -0.000013052 11 8 -0.000020181 0.000004932 0.000005369 12 6 -0.000022666 -0.000000689 0.000025894 13 6 -0.000026685 0.000033511 0.000011058 14 6 0.000014851 0.000018433 -0.000015111 15 6 0.000027158 -0.000040010 -0.000035892 16 1 -0.000000749 0.000001194 -0.000000823 17 1 0.000005276 0.000000253 0.000005086 18 1 0.000002621 0.000001782 -0.000009844 19 1 0.000011599 0.000001118 0.000003390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058556 RMS 0.000020375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068646 RMS 0.000012223 Search for a local minimum. Step number 29 out of a maximum of 114 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 21 22 23 24 25 26 27 28 29 DE= -3.22D-07 DEPred=-2.64D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.03D-03 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 1 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00274 0.00915 0.00982 0.01308 0.01390 Eigenvalues --- 0.01860 0.02108 0.02170 0.02655 0.02860 Eigenvalues --- 0.03076 0.03747 0.04132 0.05262 0.07301 Eigenvalues --- 0.07352 0.07656 0.09348 0.10953 0.11240 Eigenvalues --- 0.12844 0.14833 0.15821 0.15991 0.16003 Eigenvalues --- 0.16018 0.16061 0.17439 0.18438 0.19997 Eigenvalues --- 0.22120 0.24839 0.25462 0.27761 0.28115 Eigenvalues --- 0.29193 0.29771 0.30922 0.31396 0.31591 Eigenvalues --- 0.31623 0.31754 0.36778 0.37201 0.37245 Eigenvalues --- 0.37301 0.37811 0.55293 0.64011 0.71772 Eigenvalues --- 0.83793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.25517587D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17016 -0.11862 -0.05177 -0.01546 0.01570 Iteration 1 RMS(Cart)= 0.00089968 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 0.00003 -0.00005 0.00009 0.00004 2.82104 R2 2.53728 -0.00002 -0.00003 -0.00002 -0.00005 2.53723 R3 2.04665 0.00000 0.00000 0.00001 0.00001 2.04666 R4 2.08725 -0.00001 -0.00006 -0.00001 -0.00007 2.08718 R5 3.55099 0.00002 0.00023 -0.00009 0.00014 3.55112 R6 2.85328 0.00002 -0.00003 0.00009 0.00006 2.85334 R7 2.86193 0.00000 -0.00005 0.00002 -0.00003 2.86190 R8 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09458 R9 2.72885 0.00001 -0.00004 0.00004 0.00000 2.72885 R10 2.88504 0.00001 0.00004 0.00004 0.00008 2.88512 R11 2.03989 0.00000 -0.00001 -0.00001 -0.00002 2.03987 R12 2.75135 -0.00005 -0.00002 -0.00004 -0.00006 2.75129 R13 3.21653 0.00002 -0.00017 0.00011 -0.00007 3.21647 R14 2.80499 0.00002 -0.00002 0.00007 0.00004 2.80504 R15 2.51957 0.00003 0.00001 0.00004 0.00005 2.51962 R16 2.52328 0.00007 -0.00002 0.00010 0.00008 2.52336 R17 2.04476 0.00000 0.00001 0.00001 0.00001 2.04477 R18 2.04289 0.00000 -0.00001 0.00001 0.00000 2.04289 R19 2.04217 0.00001 0.00000 0.00002 0.00002 2.04219 R20 2.04071 0.00000 0.00001 0.00001 0.00001 2.04072 A1 2.02634 0.00001 0.00004 0.00003 0.00006 2.02640 A2 2.07120 0.00000 -0.00003 0.00003 0.00000 2.07120 A3 2.18562 -0.00001 -0.00001 -0.00005 -0.00006 2.18556 A4 1.98947 0.00000 -0.00001 -0.00007 -0.00008 1.98938 A5 1.82952 -0.00001 0.00008 0.00003 0.00011 1.82962 A6 1.92284 0.00000 -0.00005 -0.00017 -0.00023 1.92261 A7 1.92102 0.00000 -0.00003 0.00000 -0.00003 1.92100 A8 1.97222 0.00001 0.00005 0.00008 0.00012 1.97234 A9 1.81519 0.00001 -0.00003 0.00015 0.00012 1.81531 A10 2.00223 0.00000 0.00001 -0.00003 -0.00002 2.00221 A11 1.86413 -0.00001 -0.00002 -0.00009 -0.00011 1.86401 A12 1.89774 0.00001 0.00006 0.00015 0.00020 1.89794 A13 1.80306 0.00001 0.00003 0.00013 0.00016 1.80322 A14 1.99560 -0.00001 0.00001 -0.00009 -0.00009 1.99551 A15 1.89149 0.00000 -0.00010 -0.00007 -0.00016 1.89132 A16 2.00669 0.00000 -0.00003 0.00000 -0.00003 2.00667 A17 2.19894 -0.00001 0.00004 -0.00006 -0.00002 2.19891 A18 2.07724 0.00001 -0.00001 0.00006 0.00005 2.07729 A19 1.86889 -0.00002 -0.00016 -0.00005 -0.00022 1.86867 A20 1.69165 -0.00001 -0.00010 0.00006 -0.00004 1.69161 A21 1.94217 0.00001 0.00016 0.00003 0.00020 1.94237 A22 2.03458 0.00000 0.00014 -0.00008 0.00005 2.03463 A23 1.96094 0.00001 0.00000 0.00005 0.00005 1.96099 A24 2.13028 0.00000 -0.00002 -0.00004 -0.00005 2.13023 A25 2.19196 -0.00001 0.00002 -0.00002 0.00000 2.19196 A26 1.96113 -0.00001 -0.00001 -0.00006 -0.00007 1.96106 A27 2.13987 -0.00001 -0.00001 -0.00002 -0.00003 2.13984 A28 2.18213 0.00002 0.00001 0.00008 0.00010 2.18223 A29 2.15354 0.00000 0.00002 0.00002 0.00004 2.15358 A30 2.15655 0.00000 0.00002 0.00001 0.00003 2.15657 A31 1.97303 0.00000 -0.00004 -0.00003 -0.00007 1.97296 A32 2.15408 0.00000 0.00002 0.00002 0.00004 2.15412 A33 2.15736 0.00001 0.00002 0.00004 0.00007 2.15742 A34 1.97161 -0.00001 -0.00004 -0.00007 -0.00011 1.97150 D1 -3.12355 -0.00001 0.00002 -0.00015 -0.00012 -3.12367 D2 1.05802 0.00000 0.00001 -0.00013 -0.00012 1.05790 D3 -0.88520 0.00000 0.00003 -0.00025 -0.00021 -0.88541 D4 0.01181 -0.00001 0.00001 -0.00026 -0.00026 0.01155 D5 -2.08981 0.00000 0.00000 -0.00025 -0.00025 -2.09006 D6 2.25015 0.00000 0.00001 -0.00036 -0.00035 2.24981 D7 -0.03622 0.00000 -0.00016 0.00014 -0.00002 -0.03624 D8 3.13284 0.00000 -0.00014 0.00001 -0.00013 3.13271 D9 3.11208 0.00000 -0.00014 0.00026 0.00012 3.11220 D10 -0.00205 0.00000 -0.00012 0.00014 0.00002 -0.00204 D11 -2.94251 -0.00001 0.00015 0.00012 0.00027 -2.94224 D12 -0.93855 0.00000 0.00024 0.00016 0.00041 -0.93814 D13 1.19422 0.00001 0.00013 0.00018 0.00032 1.19453 D14 -3.08501 0.00001 0.00023 0.00023 0.00045 -3.08456 D15 -0.92321 -0.00001 0.00011 0.00000 0.00011 -0.92310 D16 1.08074 0.00000 0.00020 0.00005 0.00025 1.08099 D17 0.87167 -0.00001 0.00027 0.00053 0.00080 0.87247 D18 -2.28120 -0.00001 0.00019 0.00070 0.00089 -2.28031 D19 3.11944 -0.00001 0.00025 0.00035 0.00060 3.12004 D20 -0.03343 -0.00001 0.00016 0.00053 0.00069 -0.03274 D21 -1.08085 0.00001 0.00022 0.00049 0.00071 -1.08014 D22 2.04947 0.00001 0.00014 0.00067 0.00080 2.05027 D23 -3.09555 -0.00001 0.00010 -0.00025 -0.00015 -3.09570 D24 0.02063 -0.00001 0.00008 -0.00014 -0.00006 0.02058 D25 -1.10914 -0.00001 0.00013 -0.00017 -0.00004 -1.10918 D26 2.00704 0.00000 0.00011 -0.00005 0.00006 2.00710 D27 0.92857 -0.00001 0.00003 -0.00022 -0.00019 0.92838 D28 -2.23843 0.00000 0.00002 -0.00011 -0.00009 -2.23853 D29 1.04210 0.00000 0.00024 0.00020 0.00044 1.04254 D30 -3.12306 0.00000 0.00026 0.00019 0.00044 -3.12262 D31 -0.99975 0.00000 0.00023 0.00012 0.00035 -0.99940 D32 -0.88120 0.00001 0.00028 0.00053 0.00080 -0.88040 D33 2.26278 0.00001 0.00035 0.00096 0.00131 2.26409 D34 3.13925 0.00001 0.00021 0.00052 0.00073 3.13998 D35 0.00004 0.00001 0.00028 0.00095 0.00124 0.00128 D36 1.13892 0.00000 0.00023 0.00046 0.00069 1.13960 D37 -2.00029 0.00000 0.00031 0.00089 0.00119 -1.99910 D38 -0.06144 0.00001 -0.00032 -0.00020 -0.00052 -0.06197 D39 1.88276 -0.00002 -0.00051 -0.00022 -0.00072 1.88204 D40 0.00395 -0.00001 -0.00042 -0.00069 -0.00111 0.00284 D41 -3.12604 -0.00001 -0.00033 -0.00087 -0.00120 -3.12724 D42 -3.14013 -0.00001 -0.00049 -0.00114 -0.00163 3.14142 D43 0.01307 -0.00001 -0.00040 -0.00132 -0.00173 0.01134 D44 3.13668 0.00000 0.00007 -0.00030 -0.00023 3.13645 D45 0.00830 0.00001 0.00000 0.00001 0.00001 0.00831 D46 -0.00219 0.00000 0.00015 0.00019 0.00034 -0.00185 D47 -3.13057 0.00001 0.00008 0.00050 0.00058 -3.12999 D48 -3.11941 0.00000 -0.00007 -0.00030 -0.00037 -3.11978 D49 0.00328 -0.00001 -0.00002 -0.00054 -0.00056 0.00272 D50 0.00945 0.00000 -0.00017 -0.00010 -0.00027 0.00918 D51 3.13214 -0.00001 -0.00011 -0.00034 -0.00046 3.13168 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-7.002326D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295005 -1.090712 -0.301293 2 6 0 1.180705 -1.300118 -0.217808 3 6 0 0.387952 1.216675 -0.150400 4 6 0 -0.711984 0.185517 -0.293291 5 1 0 -0.939935 -1.958181 -0.368740 6 1 0 -1.737052 0.518302 -0.354194 7 1 0 0.035407 2.266226 -0.098304 8 1 0 1.485819 -2.361278 -0.245091 9 16 0 1.684471 -0.526304 1.418874 10 8 0 3.138651 -0.455838 1.428571 11 8 0 0.993397 1.004567 1.143320 12 6 0 1.443383 0.960068 -1.223319 13 6 0 1.885327 -0.456663 -1.253163 14 6 0 1.892398 1.929949 -2.020486 15 6 0 2.808192 -0.954474 -2.079929 16 1 0 2.642655 1.773459 -2.784323 17 1 0 1.554300 2.955169 -1.963206 18 1 0 3.334532 -0.359077 -2.812281 19 1 0 3.118957 -1.988689 -2.075805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492830 0.000000 3 C 2.411064 2.639555 0.000000 4 C 1.342645 2.407298 1.514451 0.000000 5 H 1.083045 2.225521 3.448284 2.157104 0.000000 6 H 2.161301 3.440721 2.246085 1.079453 2.601648 7 H 3.379261 3.747639 1.108404 2.219450 4.343966 8 H 2.188340 1.104491 3.743799 3.364347 2.462125 9 S 2.682509 1.879174 2.679843 3.030049 3.483295 10 O 3.896856 2.693868 3.585637 4.266560 4.703427 11 O 2.852556 2.683156 1.444045 2.375504 3.847333 12 C 2.842151 2.487668 1.526741 2.471940 3.863507 13 C 2.462097 1.509923 2.501655 2.842494 3.319468 14 C 4.106671 3.766894 2.503865 3.578973 5.086053 15 C 3.579376 2.497133 3.780811 4.108928 4.240760 16 H 4.795702 4.262766 3.511587 4.469944 5.709214 17 H 4.748793 4.614484 2.769295 3.949130 5.736248 18 H 4.473689 3.500832 4.272112 4.797519 5.176785 19 H 3.950998 2.771840 4.630327 4.751908 4.403362 6 7 8 9 10 6 H 0.000000 7 H 2.502464 0.000000 8 H 4.323284 4.851705 0.000000 9 S 3.992717 3.580428 2.485029 0.000000 10 O 5.282015 4.401262 3.027161 1.455918 0.000000 11 O 3.151881 2.012750 3.674109 1.702081 2.610797 12 C 3.326515 2.225782 3.462668 3.041152 3.451267 13 C 3.857503 3.488557 2.191661 2.680480 2.960156 14 C 4.235822 2.693749 4.661756 4.231502 4.375057 15 C 5.080006 4.689145 2.663531 3.699689 3.559131 16 H 5.163601 3.775614 4.988188 4.886091 4.792104 17 H 4.400027 2.501907 5.587596 4.855519 5.064513 18 H 5.703766 5.014191 3.743931 4.544595 4.246477 19 H 5.729726 5.614543 2.481426 4.050814 3.825006 11 12 13 14 15 11 O 0.000000 12 C 2.409449 0.000000 13 C 2.945142 1.484362 0.000000 14 C 3.416753 1.333327 2.506941 0.000000 15 C 4.185768 2.502390 1.335304 3.026897 0.000000 16 H 4.328698 2.129928 2.809170 1.082045 2.822267 17 H 3.710790 2.130766 3.500620 1.081049 4.107454 18 H 4.794499 2.800248 2.130861 2.818924 1.080682 19 H 4.882658 3.497062 2.132061 4.106486 1.079904 16 17 18 19 16 H 0.000000 17 H 1.804214 0.000000 18 H 2.242138 3.856732 0.000000 19 H 3.857800 5.186768 1.801252 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 -0.348881 -0.986644 1.704101 2 6 0 -0.458584 0.400839 1.164290 3 6 0 0.460465 -1.404000 -0.528387 4 6 0 0.140614 -1.911060 0.862350 5 1 0 -0.656654 -1.172588 2.725712 6 1 0 0.294505 -2.955568 1.087160 7 1 0 0.821011 -2.179885 -1.233062 8 1 0 -0.848126 1.135779 1.890941 9 16 0 -1.630042 0.256799 -0.297980 10 8 0 -1.560833 1.515419 -1.026529 11 8 0 -0.788325 -0.976925 -1.114386 12 6 0 1.376316 -0.188333 -0.408767 13 6 0 0.851409 0.822543 0.543038 14 6 0 2.510077 -0.085514 -1.102867 15 6 0 1.440721 1.986602 0.827138 16 1 0 3.172546 0.767593 -1.038335 17 1 0 2.856627 -0.838843 -1.796456 18 1 0 2.367807 2.310209 0.375849 19 1 0 1.033406 2.709971 1.517807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573044 1.1201638 0.9690781 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 352.8265912165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000040 0.000471 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588666001E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9991 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 -0.000009455 -0.000008475 0.000003252 2 6 0.000034947 -0.000001796 -0.000019817 3 6 0.000018378 -0.000009345 -0.000023137 4 6 0.000004983 0.000017084 0.000004358 5 1 -0.000005709 -0.000000022 0.000001881 6 1 -0.000005041 -0.000008157 0.000001976 7 1 -0.000000637 0.000001041 -0.000010480 8 1 -0.000005724 -0.000005418 0.000004377 9 16 0.000013743 -0.000004186 -0.000006500 10 8 -0.000017729 -0.000006023 -0.000001756 11 8 -0.000009616 0.000018469 0.000027250 12 6 -0.000014832 0.000008713 0.000009117 13 6 0.000001684 0.000012363 -0.000005032 14 6 0.000013314 -0.000006960 0.000005475 15 6 0.000005008 -0.000006401 0.000001691 16 1 -0.000004432 -0.000005332 0.000003071 17 1 -0.000006625 -0.000003350 0.000001387 18 1 -0.000005595 0.000003844 0.000000074 19 1 -0.000006664 0.000003954 0.000002813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034947 RMS 0.000010514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018011 RMS 0.000005853 Search for a local minimum. Step number 30 out of a maximum of 114 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 21 22 23 24 25 26 27 28 29 30 DE= -7.61D-08 DEPred=-7.00D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.70D-03 DXMaxT set to 2.16D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 1 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00929 0.00980 0.01323 0.01468 Eigenvalues --- 0.01823 0.02123 0.02173 0.02654 0.02819 Eigenvalues --- 0.03181 0.03746 0.04156 0.05142 0.07099 Eigenvalues --- 0.07359 0.07495 0.09263 0.10964 0.11273 Eigenvalues --- 0.12818 0.14918 0.15953 0.16002 0.16010 Eigenvalues --- 0.16036 0.16165 0.17303 0.18728 0.20085 Eigenvalues --- 0.22464 0.24833 0.25519 0.27817 0.28320 Eigenvalues --- 0.29688 0.30060 0.30808 0.31485 0.31617 Eigenvalues --- 0.31650 0.31964 0.36850 0.37202 0.37242 Eigenvalues --- 0.37388 0.38053 0.57170 0.65384 0.71800 Eigenvalues --- 0.83159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.94475807D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08813 -0.04500 -0.05174 -0.00108 0.00969 Iteration 1 RMS(Cart)= 0.00036255 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82104 0.00001 0.00000 0.00003 0.00003 2.82107 R2 2.53723 0.00001 -0.00001 0.00001 0.00000 2.53723 R3 2.04666 0.00000 0.00000 0.00001 0.00001 2.04667 R4 2.08718 0.00000 -0.00003 0.00001 -0.00001 2.08717 R5 3.55112 0.00000 0.00004 -0.00004 0.00000 3.55113 R6 2.85334 0.00000 -0.00001 -0.00001 -0.00002 2.85332 R7 2.86190 0.00000 -0.00001 -0.00001 -0.00001 2.86188 R8 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 R9 2.72885 0.00002 -0.00003 0.00005 0.00002 2.72887 R10 2.88512 -0.00002 0.00002 -0.00005 -0.00004 2.88509 R11 2.03987 0.00000 0.00000 0.00000 0.00000 2.03987 R12 2.75129 -0.00002 -0.00002 -0.00001 -0.00003 2.75125 R13 3.21647 0.00001 0.00003 0.00001 0.00004 3.21651 R14 2.80504 -0.00001 -0.00001 -0.00003 -0.00004 2.80500 R15 2.51962 -0.00002 0.00001 -0.00003 -0.00002 2.51960 R16 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R17 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04288 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04220 R20 2.04072 -0.00001 0.00000 -0.00001 -0.00001 2.04071 A1 2.02640 0.00000 0.00001 -0.00001 0.00000 2.02640 A2 2.07120 0.00001 -0.00001 0.00003 0.00002 2.07122 A3 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18554 A4 1.98938 0.00000 -0.00003 -0.00001 -0.00004 1.98934 A5 1.82962 -0.00001 0.00000 -0.00005 -0.00005 1.82957 A6 1.92261 0.00000 -0.00003 -0.00004 -0.00007 1.92255 A7 1.92100 0.00000 0.00000 0.00000 0.00000 1.92099 A8 1.97234 0.00001 0.00004 0.00005 0.00008 1.97243 A9 1.81531 0.00000 0.00002 0.00006 0.00008 1.81539 A10 2.00221 0.00000 -0.00001 -0.00002 -0.00002 2.00218 A11 1.86401 0.00000 0.00000 -0.00005 -0.00006 1.86396 A12 1.89794 0.00000 0.00002 0.00007 0.00010 1.89804 A13 1.80322 0.00000 0.00003 0.00006 0.00009 1.80331 A14 1.99551 0.00000 -0.00002 -0.00005 -0.00007 1.99544 A15 1.89132 0.00001 -0.00002 -0.00001 -0.00004 1.89128 A16 2.00667 0.00000 -0.00001 0.00002 0.00001 2.00667 A17 2.19891 -0.00001 0.00000 -0.00006 -0.00006 2.19886 A18 2.07729 0.00001 0.00000 0.00004 0.00004 2.07734 A19 1.86867 -0.00001 -0.00004 -0.00001 -0.00005 1.86862 A20 1.69161 0.00001 -0.00002 0.00007 0.00006 1.69166 A21 1.94237 0.00000 0.00000 0.00004 0.00004 1.94241 A22 2.03463 -0.00002 0.00001 -0.00009 -0.00008 2.03455 A23 1.96099 0.00001 0.00001 0.00004 0.00005 1.96104 A24 2.13023 0.00000 0.00000 0.00001 0.00000 2.13023 A25 2.19196 -0.00001 0.00000 -0.00005 -0.00005 2.19192 A26 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96105 A27 2.13984 0.00000 -0.00001 0.00000 -0.00002 2.13982 A28 2.18223 0.00000 0.00002 0.00001 0.00003 2.18226 A29 2.15358 0.00000 0.00001 -0.00002 -0.00001 2.15357 A30 2.15657 0.00000 0.00000 -0.00002 -0.00002 2.15656 A31 1.97296 0.00001 -0.00001 0.00004 0.00003 1.97299 A32 2.15412 0.00000 0.00000 -0.00002 -0.00001 2.15411 A33 2.15742 0.00000 0.00001 -0.00001 0.00000 2.15742 A34 1.97150 0.00001 -0.00001 0.00003 0.00002 1.97152 D1 -3.12367 0.00000 0.00000 -0.00003 -0.00004 -3.12371 D2 1.05790 0.00000 0.00001 0.00001 0.00002 1.05793 D3 -0.88541 0.00001 0.00000 -0.00001 -0.00001 -0.88542 D4 0.01155 0.00000 0.00000 0.00000 0.00000 0.01154 D5 -2.09006 0.00000 0.00001 0.00004 0.00006 -2.09001 D6 2.24981 0.00000 0.00000 0.00002 0.00002 2.24983 D7 -0.03624 0.00000 -0.00004 -0.00002 -0.00006 -0.03630 D8 3.13271 0.00000 -0.00005 0.00009 0.00005 3.13276 D9 3.11220 0.00000 -0.00004 -0.00005 -0.00009 3.11211 D10 -0.00204 0.00000 -0.00005 0.00006 0.00001 -0.00202 D11 -2.94224 -0.00001 0.00007 -0.00004 0.00003 -2.94221 D12 -0.93814 0.00000 0.00005 0.00003 0.00008 -0.93807 D13 1.19453 0.00000 0.00010 0.00001 0.00011 1.19464 D14 -3.08456 0.00000 0.00008 0.00007 0.00016 -3.08440 D15 -0.92310 -0.00001 0.00005 -0.00008 -0.00003 -0.92314 D16 1.08099 -0.00001 0.00003 -0.00001 0.00001 1.08101 D17 0.87247 0.00000 0.00012 0.00020 0.00032 0.87279 D18 -2.28031 0.00000 0.00009 0.00033 0.00043 -2.27988 D19 3.12004 0.00000 0.00008 0.00019 0.00027 3.12031 D20 -0.03274 0.00000 0.00006 0.00032 0.00038 -0.03236 D21 -1.08014 0.00000 0.00011 0.00025 0.00036 -1.07977 D22 2.05027 0.00001 0.00009 0.00038 0.00047 2.05074 D23 -3.09570 -0.00001 -0.00002 -0.00010 -0.00013 -3.09583 D24 0.02058 0.00000 -0.00002 -0.00021 -0.00022 0.02035 D25 -1.10918 -0.00001 0.00001 -0.00008 -0.00007 -1.10925 D26 2.00710 -0.00001 0.00001 -0.00018 -0.00016 2.00693 D27 0.92838 0.00000 -0.00001 -0.00008 -0.00009 0.92829 D28 -2.23853 0.00000 0.00000 -0.00019 -0.00019 -2.23872 D29 1.04254 0.00001 0.00006 0.00010 0.00016 1.04270 D30 -3.12262 0.00000 0.00007 0.00008 0.00015 -3.12247 D31 -0.99940 0.00000 0.00004 0.00005 0.00010 -0.99931 D32 -0.88040 0.00000 0.00012 0.00026 0.00038 -0.88002 D33 2.26409 0.00000 0.00016 0.00030 0.00046 2.26455 D34 3.13998 0.00000 0.00013 0.00026 0.00039 3.14037 D35 0.00128 0.00000 0.00017 0.00030 0.00047 0.00175 D36 1.13960 0.00000 0.00012 0.00023 0.00034 1.13995 D37 -1.99910 0.00000 0.00016 0.00027 0.00043 -1.99867 D38 -0.06197 0.00000 -0.00007 -0.00008 -0.00015 -0.06211 D39 1.88204 0.00000 -0.00012 -0.00005 -0.00017 1.88187 D40 0.00284 0.00000 -0.00017 -0.00031 -0.00048 0.00236 D41 -3.12724 0.00000 -0.00015 -0.00044 -0.00059 -3.12784 D42 3.14142 0.00000 -0.00021 -0.00035 -0.00057 3.14085 D43 0.01134 0.00000 -0.00019 -0.00049 -0.00068 0.01066 D44 3.13645 0.00000 0.00002 0.00002 0.00004 3.13649 D45 0.00831 0.00000 0.00001 -0.00018 -0.00017 0.00814 D46 -0.00185 0.00000 0.00007 0.00007 0.00013 -0.00172 D47 -3.12999 0.00000 0.00006 -0.00013 -0.00008 -3.13007 D48 -3.11978 0.00000 -0.00003 -0.00016 -0.00019 -3.11997 D49 0.00272 0.00000 -0.00004 -0.00005 -0.00009 0.00263 D50 0.00918 0.00000 -0.00006 -0.00001 -0.00007 0.00911 D51 3.13168 0.00000 -0.00007 0.00010 0.00003 3.13171 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.433205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,9) 1.8792 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,11) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4559 -DE/DX = 0.0 ! ! R13 R(9,11) 1.7021 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,16) 1.082 -DE/DX = 0.0 ! ! R18 R(14,17) 1.081 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1043 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6709 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2236 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9833 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.8298 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1576 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.0651 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0068 -DE/DX = 0.0 ! ! A9 A(9,2,13) 104.0099 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7179 -DE/DX = 0.0 ! ! A11 A(4,3,11) 106.8001 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.744 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.3167 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3342 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.3648 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9735 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9884 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0201 -DE/DX = 0.0 ! ! A19 A(2,9,10) 107.067 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.922 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.2894 -DE/DX = 0.0 ! ! A22 A(3,11,9) 116.5757 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3565 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.053 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.5903 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3603 -DE/DX = 0.0 ! ! A27 A(2,13,15) 122.6038 -DE/DX = 0.0 ! ! A28 A(12,13,15) 125.0325 -DE/DX = 0.0 ! ! A29 A(12,14,16) 123.3913 -DE/DX = 0.0 ! ! A30 A(12,14,17) 123.5625 -DE/DX = 0.0 ! ! A31 A(16,14,17) 113.0423 -DE/DX = 0.0 ! ! A32 A(13,15,18) 123.4221 -DE/DX = 0.0 ! ! A33 A(13,15,19) 123.6113 -DE/DX = 0.0 ! ! A34 A(18,15,19) 112.9587 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.9732 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 60.6134 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.7304 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.6616 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -119.7518 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 128.9044 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0764 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4911 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.3159 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1167 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -168.5777 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -53.7516 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 68.4417 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -176.7322 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) -52.8898 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 61.9363 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 49.9888 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) -130.6522 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 178.765 -DE/DX = 0.0 ! ! D20 D(8,2,13,15) -1.8759 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -61.8872 -DE/DX = 0.0 ! ! D22 D(9,2,13,15) 117.4718 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -177.3706 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 1.179 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -63.5514 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 114.9983 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 53.1922 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -128.2582 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 59.7331 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) -178.9127 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -57.2616 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -50.4431 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 129.7226 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 179.9077 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) 0.0733 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 65.2945 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -114.5398 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) -3.5505 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) 107.8328 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 0.1628 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -179.1778 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) 179.9901 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 0.6495 -DE/DX = 0.0 ! ! D44 D(3,12,14,16) 179.7055 -DE/DX = 0.0 ! ! D45 D(3,12,14,17) 0.4761 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) -0.106 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -179.3355 -DE/DX = 0.0 ! ! D48 D(2,13,15,18) -178.75 -DE/DX = 0.0 ! ! D49 D(2,13,15,19) 0.156 -DE/DX = 0.0 ! ! D50 D(12,13,15,18) 0.5261 -DE/DX = 0.0 ! ! D51 D(12,13,15,19) 179.4321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295005 -1.090712 -0.301293 2 6 0 1.180705 -1.300118 -0.217808 3 6 0 0.387952 1.216675 -0.150400 4 6 0 -0.711984 0.185517 -0.293291 5 1 0 -0.939935 -1.958181 -0.368740 6 1 0 -1.737052 0.518302 -0.354194 7 1 0 0.035407 2.266226 -0.098304 8 1 0 1.485819 -2.361278 -0.245091 9 16 0 1.684471 -0.526304 1.418874 10 8 0 3.138651 -0.455838 1.428571 11 8 0 0.993397 1.004567 1.143320 12 6 0 1.443383 0.960068 -1.223319 13 6 0 1.885327 -0.456663 -1.253163 14 6 0 1.892398 1.929949 -2.020486 15 6 0 2.808192 -0.954474 -2.079929 16 1 0 2.642655 1.773459 -2.784323 17 1 0 1.554300 2.955169 -1.963206 18 1 0 3.334532 -0.359077 -2.812281 19 1 0 3.118957 -1.988689 -2.075805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492830 0.000000 3 C 2.411064 2.639555 0.000000 4 C 1.342645 2.407298 1.514451 0.000000 5 H 1.083045 2.225521 3.448284 2.157104 0.000000 6 H 2.161301 3.440721 2.246085 1.079453 2.601648 7 H 3.379261 3.747639 1.108404 2.219450 4.343966 8 H 2.188340 1.104491 3.743799 3.364347 2.462125 9 S 2.682509 1.879174 2.679843 3.030049 3.483295 10 O 3.896856 2.693868 3.585637 4.266560 4.703427 11 O 2.852556 2.683156 1.444045 2.375504 3.847333 12 C 2.842151 2.487668 1.526741 2.471940 3.863507 13 C 2.462097 1.509923 2.501655 2.842494 3.319468 14 C 4.106671 3.766894 2.503865 3.578973 5.086053 15 C 3.579376 2.497133 3.780811 4.108928 4.240760 16 H 4.795702 4.262766 3.511587 4.469944 5.709214 17 H 4.748793 4.614484 2.769295 3.949130 5.736248 18 H 4.473689 3.500832 4.272112 4.797519 5.176785 19 H 3.950998 2.771840 4.630327 4.751908 4.403362 6 7 8 9 10 6 H 0.000000 7 H 2.502464 0.000000 8 H 4.323284 4.851705 0.000000 9 S 3.992717 3.580428 2.485029 0.000000 10 O 5.282015 4.401262 3.027161 1.455918 0.000000 11 O 3.151881 2.012750 3.674109 1.702081 2.610797 12 C 3.326515 2.225782 3.462668 3.041152 3.451267 13 C 3.857503 3.488557 2.191661 2.680480 2.960156 14 C 4.235822 2.693749 4.661756 4.231502 4.375057 15 C 5.080006 4.689145 2.663531 3.699689 3.559131 16 H 5.163601 3.775614 4.988188 4.886091 4.792104 17 H 4.400027 2.501907 5.587596 4.855519 5.064513 18 H 5.703766 5.014191 3.743931 4.544595 4.246477 19 H 5.729726 5.614543 2.481426 4.050814 3.825006 11 12 13 14 15 11 O 0.000000 12 C 2.409449 0.000000 13 C 2.945142 1.484362 0.000000 14 C 3.416753 1.333327 2.506941 0.000000 15 C 4.185768 2.502390 1.335304 3.026897 0.000000 16 H 4.328698 2.129928 2.809170 1.082045 2.822267 17 H 3.710790 2.130766 3.500620 1.081049 4.107454 18 H 4.794499 2.800248 2.130861 2.818924 1.080682 19 H 4.882658 3.497062 2.132061 4.106486 1.079904 16 17 18 19 16 H 0.000000 17 H 1.804214 0.000000 18 H 2.242138 3.856732 0.000000 19 H 3.857800 5.186768 1.801252 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 -0.348881 -0.986644 1.704101 2 6 0 -0.458584 0.400839 1.164290 3 6 0 0.460465 -1.404000 -0.528387 4 6 0 0.140614 -1.911060 0.862350 5 1 0 -0.656654 -1.172588 2.725712 6 1 0 0.294505 -2.955568 1.087160 7 1 0 0.821011 -2.179885 -1.233062 8 1 0 -0.848126 1.135779 1.890941 9 16 0 -1.630042 0.256799 -0.297980 10 8 0 -1.560833 1.515419 -1.026529 11 8 0 -0.788325 -0.976925 -1.114386 12 6 0 1.376316 -0.188333 -0.408767 13 6 0 0.851409 0.822543 0.543038 14 6 0 2.510077 -0.085514 -1.102867 15 6 0 1.440721 1.986602 0.827138 16 1 0 3.172546 0.767593 -1.038335 17 1 0 2.856627 -0.838843 -1.796456 18 1 0 2.367807 2.310209 0.375849 19 1 0 1.033406 2.709971 1.517807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573044 1.1201638 0.9690781 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03892 -1.01202 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54780 -0.52785 -0.51910 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11654 0.12698 0.13546 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850333 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835802 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.851071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822538 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652734 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572411 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047066 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912332 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311837 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.360083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839295 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843081 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095639 2 C -0.414652 3 C 0.156572 4 C -0.250200 5 H 0.149667 6 H 0.164198 7 H 0.148929 8 H 0.178919 9 S 1.177462 10 O -0.652734 11 O -0.572411 12 C -0.047066 13 C 0.087668 14 C -0.311837 15 C -0.360083 16 H 0.160705 17 H 0.156919 18 H 0.162770 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054028 2 C -0.235733 3 C 0.305501 4 C -0.086003 9 S 1.177462 10 O -0.652734 11 O -0.572411 12 C -0.047066 13 C 0.087668 14 C 0.005787 15 C -0.036500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7573 Y= -1.5133 Z= 3.5020 Tot= 3.8895 N-N= 3.528265912165D+02 E-N=-6.337252186477D+02 KE=-3.453668885101D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.2950046717,-1.0907115657,-0.3012925094 |C,1.1807054738,-1.3001183698,-0.2178081178|C,0.3879519516,1.216674744 9,-0.1503995713|C,-0.7119839652,0.1855173074,-0.2932911569|H,-0.939934 9862,-1.9581808501,-0.3687402677|H,-1.7370516625,0.5183015876,-0.35419 4073|H,0.0354065618,2.2662256936,-0.0983043492|H,1.4858192847,-2.36127 84081,-0.2450908927|S,1.6844714159,-0.5263041419,1.4188737667|O,3.1386 511882,-0.455837688,1.4285714888|O,0.9933974196,1.0045666721,1.1433200 552|C,1.4433831052,0.9600678414,-1.2233186387|C,1.8853267763,-0.456662 9085,-1.2531634395|C,1.8923983193,1.9299492253,-2.0204858076|C,2.80819 1729,-0.9544739296,-2.0799287987|H,2.6426545037,1.7734588752,-2.784323 1335|H,1.5542999977,2.9551693414,-1.9632056843|H,3.3345324914,-0.35907 67306,-2.8122814067|H,3.1189567075,-1.9886889866,-2.0758046036||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.992e-009|RMSF=1.051e -005|Dipole=-1.1512031,-0.7350131,-0.6899968|PG=C01 [X(C8H8O2S1)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:14:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2950046717,-1.0907115657,-0.3012925094 C,0,1.1807054738,-1.3001183698,-0.2178081178 C,0,0.3879519516,1.2166747449,-0.1503995713 C,0,-0.7119839652,0.1855173074,-0.2932911569 H,0,-0.9399349862,-1.9581808501,-0.3687402677 H,0,-1.7370516625,0.5183015876,-0.354194073 H,0,0.0354065618,2.2662256936,-0.0983043492 H,0,1.4858192847,-2.3612784081,-0.2450908927 S,0,1.6844714159,-0.5263041419,1.4188737667 O,0,3.1386511882,-0.455837688,1.4285714888 O,0,0.9933974196,1.0045666721,1.1433200552 C,0,1.4433831052,0.9600678414,-1.2233186387 C,0,1.8853267763,-0.4566629085,-1.2531634395 C,0,1.8923983193,1.9299492253,-2.0204858076 C,0,2.808191729,-0.9544739296,-2.0799287987 H,0,2.6426545037,1.7734588752,-2.7843231335 H,0,1.5542999977,2.9551693414,-1.9632056843 H,0,3.3345324914,-0.3590767306,-2.8122814067 H,0,3.1189567075,-1.9886889866,-2.0758046036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.8792 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.444 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4559 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.7021 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4844 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.081 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1043 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6709 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2236 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9833 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.8298 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.1576 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.0651 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.0068 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 104.0099 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7179 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 106.8001 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.744 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 103.3167 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3342 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 108.3648 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9735 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9884 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0201 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 107.067 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 96.922 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.2894 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 116.5757 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3565 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 122.053 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.5903 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3603 calculate D2E/DX2 analytically ! ! A27 A(2,13,15) 122.6038 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 125.0325 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 123.3913 calculate D2E/DX2 analytically ! ! A30 A(12,14,17) 123.5625 calculate D2E/DX2 analytically ! ! A31 A(16,14,17) 113.0423 calculate D2E/DX2 analytically ! ! A32 A(13,15,18) 123.4221 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 123.6113 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 112.9587 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -178.9732 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 60.6134 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) -50.7304 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.6616 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -119.7518 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) 128.9044 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.0764 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.4911 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 178.3159 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1167 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -168.5777 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) -53.7516 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) 68.4417 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -176.7322 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,10) -52.8898 calculate D2E/DX2 analytically ! ! D16 D(13,2,9,11) 61.9363 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) 49.9888 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,15) -130.6522 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) 178.765 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,15) -1.8759 calculate D2E/DX2 analytically ! ! D21 D(9,2,13,12) -61.8872 calculate D2E/DX2 analytically ! ! D22 D(9,2,13,15) 117.4718 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -177.3706 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 1.179 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -63.5514 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,6) 114.9983 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 53.1922 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -128.2582 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,9) 59.7331 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,9) -178.9127 calculate D2E/DX2 analytically ! ! D31 D(12,3,11,9) -57.2616 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) -50.4431 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) 129.7226 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) 179.9077 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,14) 0.0733 calculate D2E/DX2 analytically ! ! D36 D(11,3,12,13) 65.2945 calculate D2E/DX2 analytically ! ! D37 D(11,3,12,14) -114.5398 calculate D2E/DX2 analytically ! ! D38 D(2,9,11,3) -3.5505 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) 107.8328 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) 0.1628 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -179.1778 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,2) 179.9901 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 0.6495 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,16) 179.7055 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,17) 0.4761 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,16) -0.106 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,17) -179.3355 calculate D2E/DX2 analytically ! ! D48 D(2,13,15,18) -178.75 calculate D2E/DX2 analytically ! ! D49 D(2,13,15,19) 0.156 calculate D2E/DX2 analytically ! ! D50 D(12,13,15,18) 0.5261 calculate D2E/DX2 analytically ! ! D51 D(12,13,15,19) 179.4321 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 -0.295005 -1.090712 -0.301293 2 6 0 1.180705 -1.300118 -0.217808 3 6 0 0.387952 1.216675 -0.150400 4 6 0 -0.711984 0.185517 -0.293291 5 1 0 -0.939935 -1.958181 -0.368740 6 1 0 -1.737052 0.518302 -0.354194 7 1 0 0.035407 2.266226 -0.098304 8 1 0 1.485819 -2.361278 -0.245091 9 16 0 1.684471 -0.526304 1.418874 10 8 0 3.138651 -0.455838 1.428571 11 8 0 0.993397 1.004567 1.143320 12 6 0 1.443383 0.960068 -1.223319 13 6 0 1.885327 -0.456663 -1.253163 14 6 0 1.892398 1.929949 -2.020486 15 6 0 2.808192 -0.954474 -2.079929 16 1 0 2.642655 1.773459 -2.784323 17 1 0 1.554300 2.955169 -1.963206 18 1 0 3.334532 -0.359077 -2.812281 19 1 0 3.118957 -1.988689 -2.075805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492830 0.000000 3 C 2.411064 2.639555 0.000000 4 C 1.342645 2.407298 1.514451 0.000000 5 H 1.083045 2.225521 3.448284 2.157104 0.000000 6 H 2.161301 3.440721 2.246085 1.079453 2.601648 7 H 3.379261 3.747639 1.108404 2.219450 4.343966 8 H 2.188340 1.104491 3.743799 3.364347 2.462125 9 S 2.682509 1.879174 2.679843 3.030049 3.483295 10 O 3.896856 2.693868 3.585637 4.266560 4.703427 11 O 2.852556 2.683156 1.444045 2.375504 3.847333 12 C 2.842151 2.487668 1.526741 2.471940 3.863507 13 C 2.462097 1.509923 2.501655 2.842494 3.319468 14 C 4.106671 3.766894 2.503865 3.578973 5.086053 15 C 3.579376 2.497133 3.780811 4.108928 4.240760 16 H 4.795702 4.262766 3.511587 4.469944 5.709214 17 H 4.748793 4.614484 2.769295 3.949130 5.736248 18 H 4.473689 3.500832 4.272112 4.797519 5.176785 19 H 3.950998 2.771840 4.630327 4.751908 4.403362 6 7 8 9 10 6 H 0.000000 7 H 2.502464 0.000000 8 H 4.323284 4.851705 0.000000 9 S 3.992717 3.580428 2.485029 0.000000 10 O 5.282015 4.401262 3.027161 1.455918 0.000000 11 O 3.151881 2.012750 3.674109 1.702081 2.610797 12 C 3.326515 2.225782 3.462668 3.041152 3.451267 13 C 3.857503 3.488557 2.191661 2.680480 2.960156 14 C 4.235822 2.693749 4.661756 4.231502 4.375057 15 C 5.080006 4.689145 2.663531 3.699689 3.559131 16 H 5.163601 3.775614 4.988188 4.886091 4.792104 17 H 4.400027 2.501907 5.587596 4.855519 5.064513 18 H 5.703766 5.014191 3.743931 4.544595 4.246477 19 H 5.729726 5.614543 2.481426 4.050814 3.825006 11 12 13 14 15 11 O 0.000000 12 C 2.409449 0.000000 13 C 2.945142 1.484362 0.000000 14 C 3.416753 1.333327 2.506941 0.000000 15 C 4.185768 2.502390 1.335304 3.026897 0.000000 16 H 4.328698 2.129928 2.809170 1.082045 2.822267 17 H 3.710790 2.130766 3.500620 1.081049 4.107454 18 H 4.794499 2.800248 2.130861 2.818924 1.080682 19 H 4.882658 3.497062 2.132061 4.106486 1.079904 16 17 18 19 16 H 0.000000 17 H 1.804214 0.000000 18 H 2.242138 3.856732 0.000000 19 H 3.857800 5.186768 1.801252 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 -0.348881 -0.986644 1.704101 2 6 0 -0.458584 0.400839 1.164290 3 6 0 0.460465 -1.404000 -0.528387 4 6 0 0.140614 -1.911060 0.862350 5 1 0 -0.656654 -1.172588 2.725712 6 1 0 0.294505 -2.955568 1.087160 7 1 0 0.821011 -2.179885 -1.233062 8 1 0 -0.848126 1.135779 1.890941 9 16 0 -1.630042 0.256799 -0.297980 10 8 0 -1.560833 1.515419 -1.026529 11 8 0 -0.788325 -0.976925 -1.114386 12 6 0 1.376316 -0.188333 -0.408767 13 6 0 0.851409 0.822543 0.543038 14 6 0 2.510077 -0.085514 -1.102867 15 6 0 1.440721 1.986602 0.827138 16 1 0 3.172546 0.767593 -1.038335 17 1 0 2.856627 -0.838843 -1.796456 18 1 0 2.367807 2.310209 0.375849 19 1 0 1.033406 2.709971 1.517807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573044 1.1201638 0.9690781 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 352.8265912165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_Product_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588666036E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03892 -1.01202 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54780 -0.52785 -0.51910 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11654 0.12698 0.13546 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850333 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835802 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.851071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822538 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652734 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572411 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047066 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912331 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311837 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.360083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839295 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843081 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095639 2 C -0.414652 3 C 0.156572 4 C -0.250200 5 H 0.149667 6 H 0.164198 7 H 0.148929 8 H 0.178919 9 S 1.177462 10 O -0.652734 11 O -0.572411 12 C -0.047066 13 C 0.087669 14 C -0.311837 15 C -0.360083 16 H 0.160705 17 H 0.156919 18 H 0.162770 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054028 2 C -0.235733 3 C 0.305501 4 C -0.086003 9 S 1.177462 10 O -0.652734 11 O -0.572411 12 C -0.047066 13 C 0.087669 14 C 0.005787 15 C -0.036500 APT charges: 1 1 C -0.051588 2 C -0.547256 3 C 0.368544 4 C -0.365515 5 H 0.173206 6 H 0.202676 7 H 0.104673 8 H 0.170817 9 S 1.409623 10 O -0.714708 11 O -0.772926 12 C -0.046691 13 C 0.177718 14 C -0.393459 15 C -0.468744 16 H 0.170121 17 H 0.202114 18 H 0.175465 19 H 0.205938 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121618 2 C -0.376439 3 C 0.473217 4 C -0.162839 9 S 1.409623 10 O -0.714708 11 O -0.772926 12 C -0.046691 13 C 0.177718 14 C -0.021224 15 C -0.087341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7573 Y= -1.5133 Z= 3.5020 Tot= 3.8895 N-N= 3.528265912165D+02 E-N=-6.337252186678D+02 KE=-3.453668885079D+01 Exact polarizability: 89.188 -7.502 110.070 -9.833 12.785 79.795 Approx polarizability: 63.277 -7.841 92.937 -10.005 9.838 63.864 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3487 -0.1828 -0.0405 0.7881 1.0875 1.3695 Low frequencies --- 55.7422 111.1512 177.5485 Diagonal vibrational polarizability: 31.2259938 11.5894815 24.4026759 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 -- 55.7422 111.1512 177.5484 Red. masses -- 4.0862 6.3260 5.3433 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3183 4.3191 4.9729 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 0.16 0.00 -0.04 2 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 -0.01 0.01 -0.02 3 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 -0.08 0.08 -0.13 4 6 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 0.16 0.04 -0.08 5 1 0.06 -0.06 -0.03 0.04 -0.17 0.02 0.30 -0.02 0.00 6 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 0.31 0.06 -0.10 7 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 -0.11 0.14 -0.21 8 1 0.07 -0.04 0.04 -0.03 -0.16 0.14 0.00 -0.04 0.04 9 16 -0.02 0.00 0.05 0.05 0.07 0.00 -0.09 0.04 0.06 10 8 -0.12 0.05 0.12 0.41 0.07 0.02 0.09 -0.12 -0.21 11 8 0.02 0.09 -0.05 -0.08 -0.07 0.09 -0.22 -0.07 0.09 12 6 0.06 -0.04 0.03 -0.07 0.00 0.00 -0.06 0.07 -0.08 13 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 -0.03 0.05 -0.03 14 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 0.11 -0.06 0.18 15 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 0.05 -0.03 0.13 16 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 0.21 -0.15 0.36 17 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 0.16 -0.08 0.23 18 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 0.07 -0.03 0.17 19 1 -0.16 0.15 -0.30 -0.33 0.13 -0.22 0.11 -0.10 0.24 4 5 6 A A A Frequencies -- 226.4200 293.3201 302.7331 Red. masses -- 7.0828 6.4206 3.2790 Frc consts -- 0.2139 0.3255 0.1771 IR Inten -- 14.5931 5.2997 5.5012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 2 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 3 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 4 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 5 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.14 6 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 7 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 8 1 0.17 -0.03 0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 9 16 0.04 0.02 0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 10 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 11 8 0.07 0.15 -0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 12 6 0.04 0.00 0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 13 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 14 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 15 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 16 1 -0.05 0.10 -0.03 0.04 -0.15 -0.26 -0.10 0.35 0.25 17 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 0.27 0.37 0.03 18 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 19 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4230 363.6961 392.4434 Red. masses -- 3.5122 6.8687 2.6573 Frc consts -- 0.2469 0.5353 0.2411 IR Inten -- 0.9004 35.0339 2.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 0.06 0.08 0.05 2 6 -0.04 -0.04 0.06 0.17 0.01 0.06 0.06 0.02 -0.06 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 -0.03 -0.08 0.00 4 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 -0.13 0.00 0.02 5 1 0.60 0.06 0.26 0.20 -0.02 0.01 0.18 0.18 0.10 6 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 -0.30 -0.02 0.03 7 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 -0.09 -0.14 0.04 8 1 -0.11 -0.07 0.04 0.03 -0.06 0.04 0.13 0.10 -0.09 9 16 0.01 0.03 -0.05 0.19 0.01 -0.10 0.02 0.02 0.03 10 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 11 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 -0.02 -0.01 0.00 12 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 0.05 -0.11 -0.10 13 6 -0.07 -0.05 0.05 0.11 0.13 0.11 0.05 -0.08 -0.13 14 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 0.10 0.12 0.00 15 6 0.05 -0.08 -0.09 0.02 0.19 0.07 -0.14 -0.05 0.08 16 1 -0.20 0.18 0.20 0.00 -0.10 0.14 -0.10 0.27 0.14 17 1 0.02 0.21 0.05 -0.17 -0.01 0.03 0.35 0.25 -0.01 18 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 -0.13 0.20 0.27 19 1 0.19 0.03 -0.14 0.01 0.11 0.15 -0.37 -0.22 0.13 10 11 12 A A A Frequencies -- 445.4556 470.6299 512.2556 Red. masses -- 3.3249 2.9839 3.6137 Frc consts -- 0.3887 0.3894 0.5587 IR Inten -- 12.1951 7.9504 10.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 0.03 0.03 0.04 0.11 0.17 0.02 -0.09 0.08 0.03 5 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 6 1 0.11 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 8 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 9 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 10 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 11 8 0.07 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 12 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 13 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 14 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 15 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 16 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 18 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 19 1 0.29 -0.29 0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0211 614.5611 618.2647 Red. masses -- 2.7401 1.8405 1.2965 Frc consts -- 0.5099 0.4096 0.2920 IR Inten -- 9.0238 6.2761 5.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 2 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 3 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 4 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 5 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 6 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.10 -0.07 0.03 7 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 0.05 -0.04 0.05 8 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 -0.02 -0.02 9 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 10 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 11 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 12 6 -0.05 -0.04 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 13 6 0.16 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 14 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 15 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 16 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 17 1 0.12 0.08 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 18 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.02 0.02 -0.04 19 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 16 17 18 A A A Frequencies -- 630.4683 698.0174 751.3035 Red. masses -- 6.4412 3.5332 4.7990 Frc consts -- 1.5085 1.0143 1.5960 IR Inten -- 59.7907 47.4035 3.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 0.05 0.01 0.15 3 6 0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 -0.04 0.00 0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 5 1 0.25 0.07 0.13 -0.34 -0.26 -0.16 -0.25 -0.22 -0.05 6 1 -0.07 -0.02 -0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 1 0.47 -0.05 0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 8 1 -0.04 -0.06 0.00 0.30 0.07 0.34 0.16 -0.04 0.23 9 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 10 8 0.00 0.09 -0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 11 8 0.10 -0.37 -0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 12 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 13 6 0.00 -0.02 0.06 0.03 -0.02 -0.01 -0.18 0.17 -0.28 14 6 0.06 0.01 -0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 15 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 16 1 0.12 -0.03 -0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 17 1 -0.05 -0.09 0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 18 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 0.03 0.02 0.07 19 1 0.24 -0.05 0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 20 21 A A A Frequencies -- 821.2909 837.5852 864.4389 Red. masses -- 2.3185 3.9218 1.8651 Frc consts -- 0.9214 1.6210 0.8211 IR Inten -- 14.0365 3.1080 15.1231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 5 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 6 1 0.51 0.06 0.33 0.35 0.25 -0.13 0.51 0.08 0.08 7 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 8 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 9 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 12 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 13 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 14 6 0.12 0.00 -0.08 -0.08 -0.05 0.02 -0.05 0.03 0.06 15 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 18 1 0.05 -0.03 -0.01 0.08 0.25 0.14 -0.02 0.13 0.12 19 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.26 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0197 948.8081 966.8459 Red. masses -- 1.7886 1.5847 1.5876 Frc consts -- 0.9154 0.8405 0.8744 IR Inten -- 7.2933 9.8316 3.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.03 0.03 -0.01 -0.14 -0.02 -0.05 2 6 0.08 -0.05 -0.03 0.12 -0.02 -0.05 0.06 -0.02 -0.01 3 6 0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 -0.02 0.00 4 6 -0.05 0.02 0.00 -0.06 0.01 -0.03 0.12 0.04 0.05 5 1 -0.18 0.05 -0.01 -0.13 0.10 -0.05 0.63 0.19 0.23 6 1 0.13 0.10 0.26 0.30 0.08 0.03 -0.53 -0.09 -0.12 7 1 -0.11 -0.15 -0.11 0.09 0.07 0.03 -0.05 -0.03 -0.01 8 1 0.12 0.01 -0.05 0.26 0.02 0.01 0.26 0.00 0.09 9 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 -0.02 0.03 0.01 0.03 -0.01 0.02 -0.03 0.02 -0.02 12 6 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 13 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.01 14 6 0.03 0.12 0.05 -0.02 -0.06 -0.02 -0.01 0.01 0.01 15 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 0.01 0.03 16 1 0.41 -0.20 -0.38 -0.21 0.09 0.19 0.02 -0.01 -0.03 17 1 -0.47 -0.26 0.15 0.21 0.13 -0.07 -0.06 -0.02 0.01 18 1 0.00 -0.18 -0.08 -0.04 -0.52 -0.26 -0.01 -0.19 -0.09 19 1 0.11 0.10 -0.02 0.37 0.33 -0.06 0.14 0.13 -0.02 25 26 27 A A A Frequencies -- 1029.6322 1035.9058 1042.0016 Red. masses -- 1.3840 3.1473 1.4142 Frc consts -- 0.8645 1.9899 0.9047 IR Inten -- 15.0140 67.0445 132.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 5 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 6 1 0.01 0.01 0.04 0.09 0.11 0.44 -0.01 -0.01 -0.12 7 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 8 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 9 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 11 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 12 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 13 6 -0.03 0.02 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 14 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 15 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 16 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 1 0.10 -0.07 0.13 0.00 0.26 -0.33 -0.37 0.26 -0.45 18 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 19 1 -0.34 0.28 -0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8793 1073.9703 1091.8825 Red. masses -- 2.0685 2.3501 1.9602 Frc consts -- 1.3716 1.5971 1.3769 IR Inten -- 9.5585 139.2846 118.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 5 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 -0.14 0.02 0.31 0.11 -0.06 -0.20 7 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 8 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.43 -0.64 9 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 10 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 11 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 13 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 14 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 15 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 18 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 19 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.4854 1145.9178 1195.4499 Red. masses -- 1.7409 1.1684 1.4630 Frc consts -- 1.2832 0.9040 1.2319 IR Inten -- 52.3835 3.5641 6.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 7 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 8 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.32 0.18 9 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 11 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 12 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 13 6 0.05 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.09 0.05 18 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 19 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 34 35 36 A A A Frequencies -- 1198.6471 1225.2672 1258.0750 Red. masses -- 1.4978 2.2682 1.8261 Frc consts -- 1.2679 2.0063 1.7029 IR Inten -- 20.3743 13.8866 41.9212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 1 -0.03 0.03 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 7 1 0.62 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 8 1 0.13 0.21 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 12 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 13 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 14 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 6 0.01 -0.02 -0.01 -0.02 0.02 0.02 -0.02 -0.02 0.00 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 18 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 19 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3829 1312.6490 1330.4583 Red. masses -- 2.2505 2.4359 1.1567 Frc consts -- 2.2803 2.4729 1.2064 IR Inten -- 16.3994 0.3067 18.1758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 1 0.18 -0.60 -0.12 -0.04 0.10 0.00 -0.01 0.03 0.00 6 1 0.22 -0.13 -0.58 0.05 -0.05 -0.21 0.01 0.00 0.00 7 1 0.04 -0.01 -0.03 -0.13 -0.15 0.02 -0.06 -0.04 0.02 8 1 0.10 0.03 -0.07 -0.16 -0.07 0.04 0.05 0.07 -0.04 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 13 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 15 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 16 1 0.02 -0.02 -0.04 -0.37 0.26 0.41 0.28 -0.23 -0.33 17 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 18 1 0.00 0.16 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 19 1 0.08 0.07 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8047 1736.9700 1790.8774 Red. masses -- 1.4485 8.5746 9.7413 Frc consts -- 1.5572 15.2423 18.4077 IR Inten -- 40.2047 6.4341 6.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 -0.04 -0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 0.10 -0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 8 1 0.14 0.11 -0.06 -0.02 -0.16 0.17 0.09 0.07 -0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 13 6 -0.07 0.06 0.08 0.00 0.01 0.01 0.29 0.54 0.12 14 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 6 0.05 0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 16 1 -0.22 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 18 1 0.05 -0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 19 1 -0.44 -0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4428 2705.5005 2720.2401 Red. masses -- 9.9222 1.0676 1.0705 Frc consts -- 19.0136 4.6041 4.6671 IR Inten -- 0.4980 55.5740 39.6383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 8 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 18 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.07 -0.07 19 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 46 47 48 A A A Frequencies -- 2723.6907 2729.3550 2757.8942 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7832 4.7987 4.8051 IR Inten -- 79.0302 76.0591 100.4170 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 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 0.01 -0.03 0.00 5 1 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.25 -0.14 0.83 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 7 1 -0.03 0.07 0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 0.06 0.06 -0.10 0.18 0.18 -0.03 0.06 0.06 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 16 1 0.47 0.54 0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 17 1 -0.25 0.43 0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 18 1 -0.11 -0.04 0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 19 1 -0.03 0.07 0.06 -0.20 0.45 0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0188 2781.0478 2789.7249 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5056 169.5364 124.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 6 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 7 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 8 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 15 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 16 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 17 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 18 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 19 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.651061611.140421862.32795 X 0.99515 0.07494 -0.06378 Y -0.07163 0.99604 0.05272 Z 0.06748 -0.04790 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35730 1.12016 0.96908 Zero-point vibrational energy 353111.4 (Joules/Mol) 84.39565 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.20 159.92 255.45 325.77 422.02 (Kelvin) 435.56 496.99 523.28 564.64 640.91 677.13 737.02 808.62 884.22 889.54 907.10 1004.29 1080.96 1181.65 1205.10 1243.73 1340.97 1365.12 1391.07 1481.41 1490.44 1499.21 1526.37 1545.20 1570.97 1609.25 1648.72 1719.98 1724.58 1762.88 1810.09 1886.79 1888.61 1914.23 1943.50 2499.11 2576.67 2594.75 3892.61 3913.81 3918.78 3926.93 3967.99 3989.75 4001.30 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.447 Vibration 1 0.596 1.975 4.603 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143762D-45 -45.842357 -105.555928 Total V=0 0.104715D+17 16.020008 36.887433 Vib (Bot) 0.234865D-59 -59.629181 -137.301264 Vib (Bot) 1 0.370637D+01 0.568949 1.310054 Vib (Bot) 2 0.184219D+01 0.265334 0.610954 Vib (Bot) 3 0.113220D+01 0.053922 0.124159 Vib (Bot) 4 0.871234D+00 -0.059865 -0.137845 Vib (Bot) 5 0.650776D+00 -0.186569 -0.429590 Vib (Bot) 6 0.627230D+00 -0.202573 -0.466442 Vib (Bot) 7 0.535706D+00 -0.271074 -0.624170 Vib (Bot) 8 0.502722D+00 -0.298672 -0.687718 Vib (Bot) 9 0.456669D+00 -0.340399 -0.783797 Vib (Bot) 10 0.386387D+00 -0.412978 -0.950916 Vib (Bot) 11 0.358211D+00 -0.445861 -1.026633 Vib (Bot) 12 0.317336D+00 -0.498481 -1.147795 Vib (Bot) 13 0.275997D+00 -0.559095 -1.287364 Vib (Bot) 14 0.239324D+00 -0.621013 -1.429936 Vib (Bot) 15 0.236967D+00 -0.625312 -1.439833 Vib (V=0) 0.171074D+03 2.233184 5.142097 Vib (V=0) 1 0.423995D+01 0.627360 1.444551 Vib (V=0) 2 0.240884D+01 0.381807 0.879144 Vib (V=0) 3 0.173769D+01 0.239971 0.552554 Vib (V=0) 4 0.150451D+01 0.177396 0.408470 Vib (V=0) 5 0.132068D+01 0.120796 0.278144 Vib (V=0) 6 0.130213D+01 0.114655 0.264004 Vib (V=0) 7 0.123279D+01 0.090889 0.209280 Vib (V=0) 8 0.120903D+01 0.082439 0.189822 Vib (V=0) 9 0.117716D+01 0.070836 0.163105 Vib (V=0) 10 0.113190D+01 0.053807 0.123896 Vib (V=0) 11 0.111507D+01 0.047303 0.108920 Vib (V=0) 12 0.109220D+01 0.038303 0.088195 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105432D+01 0.022974 0.052901 Vib (V=0) 15 0.105331D+01 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715007D+06 5.854310 13.480047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009455 -0.000008475 0.000003252 2 6 0.000034945 -0.000001797 -0.000019816 3 6 0.000018378 -0.000009345 -0.000023138 4 6 0.000004984 0.000017085 0.000004359 5 1 -0.000005709 -0.000000022 0.000001881 6 1 -0.000005041 -0.000008157 0.000001976 7 1 -0.000000637 0.000001041 -0.000010480 8 1 -0.000005724 -0.000005418 0.000004377 9 16 0.000013743 -0.000004186 -0.000006502 10 8 -0.000017729 -0.000006024 -0.000001755 11 8 -0.000009614 0.000018468 0.000027250 12 6 -0.000014832 0.000008713 0.000009119 13 6 0.000001685 0.000012362 -0.000005034 14 6 0.000013315 -0.000006960 0.000005475 15 6 0.000005008 -0.000006401 0.000001691 16 1 -0.000004432 -0.000005332 0.000003070 17 1 -0.000006624 -0.000003350 0.000001387 18 1 -0.000005594 0.000003844 0.000000075 19 1 -0.000006665 0.000003954 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034945 RMS 0.000010514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018011 RMS 0.000005853 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04372 0.04505 0.04940 Eigenvalues --- 0.05620 0.05753 0.08010 0.08482 0.08547 Eigenvalues --- 0.08719 0.09496 0.09668 0.09932 0.10450 Eigenvalues --- 0.10643 0.10688 0.13701 0.14378 0.15112 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27924 Eigenvalues --- 0.28085 0.28590 0.30251 0.32567 0.34547 Eigenvalues --- 0.36372 0.43388 0.48691 0.64548 0.77296 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 73.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047056 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82104 0.00001 0.00000 0.00005 0.00005 2.82109 R2 2.53723 0.00001 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00001 0.00001 2.04666 R4 2.08718 0.00000 0.00000 0.00000 0.00000 2.08719 R5 3.55112 0.00000 0.00000 0.00003 0.00003 3.55116 R6 2.85334 0.00000 0.00000 -0.00004 -0.00004 2.85330 R7 2.86190 0.00000 0.00000 -0.00001 -0.00001 2.86189 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R9 2.72885 0.00002 0.00000 0.00007 0.00007 2.72892 R10 2.88512 -0.00002 0.00000 -0.00008 -0.00008 2.88504 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 2.75129 -0.00002 0.00000 -0.00004 -0.00004 2.75125 R13 3.21647 0.00001 0.00000 0.00010 0.00010 3.21656 R14 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R15 2.51962 -0.00002 0.00000 0.00000 0.00000 2.51962 R16 2.52336 -0.00001 0.00000 0.00000 0.00000 2.52336 R17 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04072 -0.00001 0.00000 -0.00002 -0.00002 2.04070 A1 2.02640 0.00000 0.00000 -0.00002 -0.00002 2.02638 A2 2.07120 0.00001 0.00000 0.00005 0.00005 2.07125 A3 2.18556 0.00000 0.00000 -0.00003 -0.00003 2.18553 A4 1.98938 0.00000 0.00000 -0.00004 -0.00004 1.98935 A5 1.82962 -0.00001 0.00000 -0.00012 -0.00012 1.82951 A6 1.92261 0.00000 0.00000 -0.00003 -0.00003 1.92258 A7 1.92100 0.00000 0.00000 -0.00002 -0.00002 1.92098 A8 1.97234 0.00001 0.00000 0.00011 0.00011 1.97246 A9 1.81531 0.00000 0.00000 0.00009 0.00009 1.81540 A10 2.00221 0.00000 0.00000 -0.00005 -0.00005 2.00216 A11 1.86401 0.00000 0.00000 -0.00012 -0.00012 1.86389 A12 1.89794 0.00000 0.00000 0.00015 0.00015 1.89809 A13 1.80322 0.00000 0.00000 0.00010 0.00010 1.80332 A14 1.99551 0.00000 0.00000 -0.00009 -0.00009 1.99541 A15 1.89132 0.00001 0.00000 0.00000 0.00000 1.89132 A16 2.00667 0.00000 0.00000 0.00003 0.00003 2.00670 A17 2.19891 -0.00001 0.00000 -0.00011 -0.00011 2.19880 A18 2.07729 0.00001 0.00000 0.00008 0.00008 2.07737 A19 1.86867 -0.00001 0.00000 -0.00006 -0.00006 1.86861 A20 1.69161 0.00001 0.00000 0.00011 0.00011 1.69172 A21 1.94237 0.00000 0.00000 0.00006 0.00006 1.94242 A22 2.03463 -0.00002 0.00000 -0.00017 -0.00017 2.03446 A23 1.96099 0.00001 0.00000 0.00007 0.00007 1.96106 A24 2.13023 0.00000 0.00000 0.00003 0.00003 2.13025 A25 2.19196 -0.00001 0.00000 -0.00010 -0.00010 2.19187 A26 1.96106 0.00000 0.00000 -0.00002 -0.00002 1.96104 A27 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13983 A28 2.18223 0.00000 0.00000 0.00003 0.00003 2.18226 A29 2.15358 0.00000 0.00000 -0.00004 -0.00004 2.15355 A30 2.15657 0.00000 0.00000 -0.00005 -0.00005 2.15653 A31 1.97296 0.00001 0.00000 0.00009 0.00009 1.97305 A32 2.15412 0.00000 0.00000 -0.00004 -0.00004 2.15408 A33 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A34 1.97150 0.00001 0.00000 0.00009 0.00009 1.97159 D1 -3.12367 0.00000 0.00000 -0.00008 -0.00008 -3.12375 D2 1.05790 0.00000 0.00000 0.00005 0.00005 1.05795 D3 -0.88541 0.00001 0.00000 0.00002 0.00002 -0.88539 D4 0.01155 0.00000 0.00000 -0.00003 -0.00003 0.01152 D5 -2.09006 0.00000 0.00000 0.00009 0.00009 -2.08997 D6 2.24981 0.00000 0.00000 0.00006 0.00006 2.24987 D7 -0.03624 0.00000 0.00000 -0.00006 -0.00006 -0.03630 D8 3.13271 0.00000 0.00000 0.00007 0.00007 3.13279 D9 3.11220 0.00000 0.00000 -0.00011 -0.00011 3.11209 D10 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00201 D11 -2.94224 -0.00001 0.00000 -0.00001 -0.00001 -2.94225 D12 -0.93814 0.00000 0.00000 0.00008 0.00008 -0.93807 D13 1.19453 0.00000 0.00000 0.00012 0.00012 1.19465 D14 -3.08456 0.00000 0.00000 0.00021 0.00021 -3.08435 D15 -0.92310 -0.00001 0.00000 -0.00006 -0.00006 -0.92316 D16 1.08099 -0.00001 0.00000 0.00003 0.00003 1.08102 D17 0.87247 0.00000 0.00000 0.00035 0.00035 0.87282 D18 -2.28031 0.00000 0.00000 0.00050 0.00050 -2.27981 D19 3.12004 0.00000 0.00000 0.00036 0.00036 3.12040 D20 -0.03274 0.00000 0.00000 0.00051 0.00051 -0.03223 D21 -1.08014 0.00000 0.00000 0.00046 0.00046 -1.07968 D22 2.05027 0.00001 0.00000 0.00061 0.00061 2.05088 D23 -3.09570 -0.00001 0.00000 -0.00019 -0.00019 -3.09590 D24 0.02058 0.00000 0.00000 -0.00032 -0.00032 0.02025 D25 -1.10918 -0.00001 0.00000 -0.00017 -0.00017 -1.10935 D26 2.00710 -0.00001 0.00000 -0.00030 -0.00030 2.00680 D27 0.92838 0.00000 0.00000 -0.00016 -0.00016 0.92822 D28 -2.23853 0.00000 0.00000 -0.00029 -0.00029 -2.23882 D29 1.04254 0.00001 0.00000 0.00026 0.00026 1.04280 D30 -3.12262 0.00000 0.00000 0.00020 0.00020 -3.12242 D31 -0.99940 0.00000 0.00000 0.00014 0.00014 -0.99926 D32 -0.88040 0.00000 0.00000 0.00050 0.00050 -0.87990 D33 2.26409 0.00000 0.00000 0.00064 0.00064 2.26472 D34 3.13998 0.00000 0.00000 0.00051 0.00051 3.14049 D35 0.00128 0.00000 0.00000 0.00065 0.00065 0.00193 D36 1.13960 0.00000 0.00000 0.00043 0.00043 1.14004 D37 -1.99910 0.00000 0.00000 0.00057 0.00057 -1.99852 D38 -0.06197 0.00000 0.00000 -0.00021 -0.00021 -0.06218 D39 1.88204 0.00000 0.00000 -0.00021 -0.00021 1.88183 D40 0.00284 0.00000 0.00000 -0.00058 -0.00058 0.00227 D41 -3.12724 0.00000 0.00000 -0.00073 -0.00073 -3.12797 D42 3.14142 0.00000 0.00000 -0.00072 -0.00072 3.14070 D43 0.01134 0.00000 0.00000 -0.00088 -0.00088 0.01046 D44 3.13645 0.00000 0.00000 -0.00010 -0.00010 3.13635 D45 0.00831 0.00000 0.00000 -0.00023 -0.00023 0.00808 D46 -0.00185 0.00000 0.00000 0.00005 0.00005 -0.00180 D47 -3.12999 0.00000 0.00000 -0.00007 -0.00007 -3.13007 D48 -3.11978 0.00000 0.00000 -0.00018 -0.00018 -3.11996 D49 0.00272 0.00000 0.00000 -0.00008 -0.00008 0.00265 D50 0.00918 0.00000 0.00000 -0.00001 -0.00001 0.00917 D51 3.13168 0.00000 0.00000 0.00009 0.00009 3.13177 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.213309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,9) 1.8792 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,11) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4559 -DE/DX = 0.0 ! ! R13 R(9,11) 1.7021 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,16) 1.082 -DE/DX = 0.0 ! ! R18 R(14,17) 1.081 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1043 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6709 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2236 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9833 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.8298 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1576 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.0651 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0068 -DE/DX = 0.0 ! ! A9 A(9,2,13) 104.0099 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7179 -DE/DX = 0.0 ! ! A11 A(4,3,11) 106.8001 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.744 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.3167 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3342 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.3648 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9735 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9884 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0201 -DE/DX = 0.0 ! ! A19 A(2,9,10) 107.067 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.922 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.2894 -DE/DX = 0.0 ! ! A22 A(3,11,9) 116.5757 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3565 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.053 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.5903 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3603 -DE/DX = 0.0 ! ! A27 A(2,13,15) 122.6038 -DE/DX = 0.0 ! ! A28 A(12,13,15) 125.0325 -DE/DX = 0.0 ! ! A29 A(12,14,16) 123.3913 -DE/DX = 0.0 ! ! A30 A(12,14,17) 123.5625 -DE/DX = 0.0 ! ! A31 A(16,14,17) 113.0423 -DE/DX = 0.0 ! ! A32 A(13,15,18) 123.4221 -DE/DX = 0.0 ! ! A33 A(13,15,19) 123.6113 -DE/DX = 0.0 ! ! A34 A(18,15,19) 112.9587 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.9732 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 60.6134 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.7304 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.6616 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -119.7518 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 128.9044 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0764 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4911 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.3159 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1167 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -168.5777 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -53.7516 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 68.4417 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -176.7322 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) -52.8898 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 61.9363 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 49.9888 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) -130.6522 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 178.765 -DE/DX = 0.0 ! ! D20 D(8,2,13,15) -1.8759 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -61.8872 -DE/DX = 0.0 ! ! D22 D(9,2,13,15) 117.4718 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -177.3706 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 1.179 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -63.5514 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 114.9983 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 53.1922 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -128.2582 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 59.7331 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) -178.9127 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -57.2616 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -50.4431 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 129.7226 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 179.9077 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) 0.0733 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 65.2945 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -114.5398 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) -3.5505 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) 107.8328 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 0.1628 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -179.1778 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) 179.9901 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 0.6495 -DE/DX = 0.0 ! ! D44 D(3,12,14,16) 179.7055 -DE/DX = 0.0 ! ! D45 D(3,12,14,17) 0.4761 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) -0.106 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -179.3355 -DE/DX = 0.0 ! ! D48 D(2,13,15,18) -178.75 -DE/DX = 0.0 ! ! D49 D(2,13,15,19) 0.156 -DE/DX = 0.0 ! ! D50 D(12,13,15,18) 0.5261 -DE/DX = 0.0 ! ! D51 D(12,13,15,19) 179.4321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.2950046717,-1.0907115657,-0.3012925094|C, 1.1807054738,-1.3001183698,-0.2178081178|C,0.3879519516,1.2166747449,- 0.1503995713|C,-0.7119839652,0.1855173074,-0.2932911569|H,-0.939934986 2,-1.9581808501,-0.3687402677|H,-1.7370516625,0.5183015876,-0.35419407 3|H,0.0354065618,2.2662256936,-0.0983043492|H,1.4858192847,-2.36127840 81,-0.2450908927|S,1.6844714159,-0.5263041419,1.4188737667|O,3.1386511 882,-0.455837688,1.4285714888|O,0.9933974196,1.0045666721,1.1433200552 |C,1.4433831052,0.9600678414,-1.2233186387|C,1.8853267763,-0.456662908 5,-1.2531634395|C,1.8923983193,1.9299492253,-2.0204858076|C,2.80819172 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:14:21 2018.