Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_ NapProd(1).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 -2.97684 -1.13149 0.00015 C -1.65067 -1.55038 0.00039 C -2.23957 1.16623 -0.00056 C -3.2758 0.23792 -0.00034 H -3.7822 -1.8642 0.00032 H -1.42448 -2.61606 0.00074 H -2.47209 2.23087 -0.00094 H -4.31161 0.57061 -0.00055 O 1.52943 1.37579 0.00071 S 2.29093 0.03959 0.00145 O 3.34581 -0.93221 -0.00259 C -0.89313 0.7501 -0.00029 C -0.58784 -0.61741 0.00018 C 0.10554 1.84753 -0.00058 H 0.01912 2.48602 0.90243 H 0.01988 2.48491 -0.90441 C 0.7353 -1.2174 0.00021 H 0.8827 -1.88047 0.87556 H 0.88302 -1.87961 -0.87577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 estimate D2E/DX2 ! ! R2 R(1,4) 1.4017 estimate D2E/DX2 ! ! R3 R(1,5) 1.0888 estimate D2E/DX2 ! ! R4 R(2,6) 1.0894 estimate D2E/DX2 ! ! R5 R(2,13) 1.4142 estimate D2E/DX2 ! ! R6 R(3,4) 1.3912 estimate D2E/DX2 ! ! R7 R(3,7) 1.0897 estimate D2E/DX2 ! ! R8 R(3,12) 1.4093 estimate D2E/DX2 ! ! R9 R(4,8) 1.0879 estimate D2E/DX2 ! ! R10 R(9,10) 1.538 estimate D2E/DX2 ! ! R11 R(9,14) 1.5 estimate D2E/DX2 ! ! R12 R(10,11) 1.4343 estimate D2E/DX2 ! ! R13 R(10,17) 2.0 estimate D2E/DX2 ! ! R14 R(12,13) 1.4012 estimate D2E/DX2 ! ! R15 R(12,14) 1.4838 estimate D2E/DX2 ! ! R16 R(13,17) 1.4528 estimate D2E/DX2 ! ! R17 R(14,15) 1.1093 estimate D2E/DX2 ! ! R18 R(14,16) 1.1093 estimate D2E/DX2 ! ! R19 R(17,18) 1.108 estimate D2E/DX2 ! ! R20 R(17,19) 1.108 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.8448 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.1747 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.9804 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.5126 estimate D2E/DX2 ! ! A5 A(1,2,13) 121.1932 estimate D2E/DX2 ! ! A6 A(6,2,13) 119.2943 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.5358 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.9698 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.4943 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.5405 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.1215 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.338 estimate D2E/DX2 ! ! A13 A(10,9,14) 138.0089 estimate D2E/DX2 ! ! A14 A(9,10,11) 162.3302 estimate D2E/DX2 ! ! A15 A(9,10,17) 99.2605 estimate D2E/DX2 ! ! A16 A(11,10,17) 98.4081 estimate D2E/DX2 ! ! A17 A(3,12,13) 119.7592 estimate D2E/DX2 ! ! A18 A(3,12,14) 115.128 estimate D2E/DX2 ! ! A19 A(13,12,14) 125.1128 estimate D2E/DX2 ! ! A20 A(2,13,12) 118.6925 estimate D2E/DX2 ! ! A21 A(2,13,17) 114.3305 estimate D2E/DX2 ! ! A22 A(12,13,17) 126.9771 estimate D2E/DX2 ! ! A23 A(9,14,12) 113.9722 estimate D2E/DX2 ! ! A24 A(9,14,15) 104.7303 estimate D2E/DX2 ! ! A25 A(9,14,16) 104.7567 estimate D2E/DX2 ! ! A26 A(12,14,15) 111.9073 estimate D2E/DX2 ! ! A27 A(12,14,16) 111.9098 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0579 estimate D2E/DX2 ! ! A29 A(10,17,13) 116.6685 estimate D2E/DX2 ! ! A30 A(10,17,18) 105.7925 estimate D2E/DX2 ! ! A31 A(10,17,19) 105.8084 estimate D2E/DX2 ! ! A32 A(13,17,18) 111.6122 estimate D2E/DX2 ! ! A33 A(13,17,19) 111.6061 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.4299 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.9978 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 0.0011 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0011 estimate D2E/DX2 ! ! D4 D(5,1,2,13) 179.9999 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.001 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9986 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9999 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0003 estimate D2E/DX2 ! ! D9 D(1,2,13,12) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,13,17) -179.9883 estimate D2E/DX2 ! ! D11 D(6,2,13,12) 179.9989 estimate D2E/DX2 ! ! D12 D(6,2,13,17) 0.0106 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.9998 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0002 estimate D2E/DX2 ! ! D15 D(12,3,4,1) 0.0 estimate D2E/DX2 ! ! D16 D(12,3,4,8) -179.9996 estimate D2E/DX2 ! ! D17 D(4,3,12,13) 0.0011 estimate D2E/DX2 ! ! D18 D(4,3,12,14) 179.9996 estimate D2E/DX2 ! ! D19 D(7,3,12,13) -179.9988 estimate D2E/DX2 ! ! D20 D(7,3,12,14) -0.0003 estimate D2E/DX2 ! ! D21 D(14,9,10,11) 179.3387 estimate D2E/DX2 ! ! D22 D(14,9,10,17) -0.0024 estimate D2E/DX2 ! ! D23 D(10,9,14,12) 0.0476 estimate D2E/DX2 ! ! D24 D(10,9,14,15) 122.6704 estimate D2E/DX2 ! ! D25 D(10,9,14,16) -122.5967 estimate D2E/DX2 ! ! D26 D(9,10,17,13) -0.0504 estimate D2E/DX2 ! ! D27 D(9,10,17,18) -124.8279 estimate D2E/DX2 ! ! D28 D(9,10,17,19) 124.732 estimate D2E/DX2 ! ! D29 D(11,10,17,13) -179.8482 estimate D2E/DX2 ! ! D30 D(11,10,17,18) 55.3743 estimate D2E/DX2 ! ! D31 D(11,10,17,19) -55.0658 estimate D2E/DX2 ! ! D32 D(3,12,13,2) -0.001 estimate D2E/DX2 ! ! D33 D(3,12,13,17) 179.9856 estimate D2E/DX2 ! ! D34 D(14,12,13,2) -179.9994 estimate D2E/DX2 ! ! D35 D(14,12,13,17) -0.0128 estimate D2E/DX2 ! ! D36 D(3,12,14,9) 179.9582 estimate D2E/DX2 ! ! D37 D(3,12,14,15) 61.3548 estimate D2E/DX2 ! ! D38 D(3,12,14,16) -61.4022 estimate D2E/DX2 ! ! D39 D(13,12,14,9) -0.0433 estimate D2E/DX2 ! ! D40 D(13,12,14,15) -118.6468 estimate D2E/DX2 ! ! D41 D(13,12,14,16) 118.5962 estimate D2E/DX2 ! ! D42 D(2,13,17,10) -179.9505 estimate D2E/DX2 ! ! D43 D(2,13,17,18) -58.1769 estimate D2E/DX2 ! ! D44 D(2,13,17,19) 58.2593 estimate D2E/DX2 ! ! D45 D(12,13,17,10) 0.0624 estimate D2E/DX2 ! ! D46 D(12,13,17,18) 121.836 estimate D2E/DX2 ! ! D47 D(12,13,17,19) -121.7278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976837 -1.131490 0.000151 2 6 0 -1.650666 -1.550383 0.000393 3 6 0 -2.239574 1.166232 -0.000555 4 6 0 -3.275799 0.237923 -0.000338 5 1 0 -3.782197 -1.864200 0.000322 6 1 0 -1.424481 -2.616056 0.000737 7 1 0 -2.472090 2.230865 -0.000938 8 1 0 -4.311612 0.570611 -0.000552 9 8 0 1.529434 1.375793 0.000713 10 16 0 2.290930 0.039591 0.001453 11 8 0 3.345813 -0.932211 -0.002587 12 6 0 -0.893128 0.750097 -0.000290 13 6 0 -0.587835 -0.617411 0.000177 14 6 0 0.105544 1.847532 -0.000578 15 1 0 0.019120 2.486023 0.902425 16 1 0 0.019875 2.484913 -0.904411 17 6 0 0.735303 -1.217399 0.000206 18 1 0 0.882702 -1.880472 0.875563 19 1 0 0.883020 -1.879606 -0.875770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390756 0.000000 3 C 2.413107 2.779714 0.000000 4 C 1.401667 2.416422 1.391230 0.000000 5 H 1.088792 2.154508 3.400471 2.162258 0.000000 6 H 2.147963 1.089412 3.869119 3.401849 2.474694 7 H 3.400030 3.869441 1.089728 2.148899 4.299528 8 H 2.163047 3.402830 2.155947 1.087929 2.491703 9 O 5.156835 4.321521 3.774829 4.938118 6.221814 10 S 5.396369 4.250200 4.668489 5.570261 6.364534 11 O 6.325790 5.034575 5.966575 6.724208 7.188681 12 C 2.807528 2.421998 1.409285 2.437097 3.896315 13 C 2.443687 1.414230 2.430972 2.820771 3.429057 14 C 4.286683 3.824932 2.442079 3.744906 5.375080 15 H 4.782913 4.460316 2.767476 4.089673 5.847071 16 H 4.782979 4.460156 2.767849 4.089961 5.847143 17 C 3.713134 2.409092 3.812032 4.266954 4.563568 18 H 4.027823 2.700525 4.449561 4.748466 4.746324 19 H 4.028078 2.701039 4.449013 4.748272 4.746791 6 7 8 9 10 6 H 0.000000 7 H 4.958844 0.000000 8 H 4.300043 2.477960 0.000000 9 O 4.965931 4.091863 5.896281 0.000000 10 S 4.566918 5.242905 6.623862 1.537958 0.000000 11 O 5.058760 6.622164 7.803502 2.937027 1.434292 12 C 3.407833 2.164670 3.423193 2.502059 3.262369 13 C 2.166693 3.415127 3.908697 2.907867 2.952785 14 C 4.718538 2.605982 4.598021 1.500000 2.836295 15 H 5.378498 2.662198 4.820728 2.080082 3.458020 16 H 5.378229 2.662836 4.821130 2.080423 3.458017 17 C 2.573113 4.709341 5.354281 2.712063 2.000000 18 H 2.574781 5.378287 5.810016 3.433203 2.536497 19 H 2.575885 5.377552 5.809799 3.432738 2.536739 11 12 13 14 15 11 O 0.000000 12 C 4.560569 0.000000 13 C 3.946225 1.401172 0.000000 14 C 4.269229 1.483816 2.560609 0.000000 15 H 4.854921 2.158826 3.288427 1.109304 0.000000 16 H 4.853029 2.158841 3.288161 1.109283 1.806836 17 C 2.626043 2.553982 1.452818 3.128961 3.878434 18 H 2.781594 3.292504 2.126994 3.907635 4.451154 19 H 2.779452 3.291884 2.126930 3.906659 4.792391 16 17 18 19 16 H 0.000000 17 C 3.877793 0.000000 18 H 4.792636 1.107990 0.000000 19 H 4.449142 1.108004 1.751333 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993822 -1.116856 -0.000144 2 6 0 1.670731 -1.545378 -0.000386 3 6 0 2.239875 1.175446 0.000562 4 6 0 3.282821 0.254694 0.000345 5 1 0 3.804487 -1.843692 -0.000315 6 1 0 1.452299 -2.612667 -0.000730 7 1 0 2.464646 2.241741 0.000945 8 1 0 4.316188 0.594903 0.000559 9 8 0 -1.530556 1.357603 -0.000705 10 16 0 -2.282319 0.015900 -0.001446 11 8 0 -3.330110 -0.963545 0.002594 12 6 0 0.896490 0.749534 0.000297 13 6 0 0.601146 -0.620157 -0.000170 14 6 0 -0.110134 1.839680 0.000585 15 1 0 -0.028354 2.478783 -0.902418 16 1 0 -0.029101 2.477667 0.904418 17 6 0 -0.717595 -1.229748 -0.000199 18 1 0 -0.860170 -1.893875 -0.875556 19 1 0 -0.860494 -1.893011 0.875777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3620008 0.6496180 0.5127920 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 336.6765347749 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) = -0.370835260587E-01 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.12402 -1.10813 -1.08076 -1.00110 -0.99016 Alpha occ. eigenvalues -- -0.91149 -0.85317 -0.80335 -0.78280 -0.69119 Alpha occ. eigenvalues -- -0.64136 -0.61549 -0.59612 -0.57957 -0.56129 Alpha occ. eigenvalues -- -0.53385 -0.53134 -0.51847 -0.50918 -0.50757 Alpha occ. eigenvalues -- -0.46887 -0.46043 -0.44735 -0.43791 -0.41240 Alpha occ. eigenvalues -- -0.38550 -0.35639 -0.34329 -0.30637 Alpha virt. eigenvalues -- -0.02279 0.00514 0.00991 0.02160 0.06457 Alpha virt. eigenvalues -- 0.09139 0.13262 0.14311 0.16429 0.16914 Alpha virt. eigenvalues -- 0.17655 0.18008 0.18156 0.18788 0.19161 Alpha virt. eigenvalues -- 0.20107 0.20277 0.20521 0.21109 0.22105 Alpha virt. eigenvalues -- 0.22511 0.22676 0.23577 0.29529 0.29967 Alpha virt. eigenvalues -- 0.30286 0.31464 0.32823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113567 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845908 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 H 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 C 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 0.855994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851681 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.525203 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.817234 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.616964 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107917 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 3.878046 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.041573 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858076 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858139 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609976 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817034 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 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.816962 Mulliken charges: 1 1 C -0.113567 2 C -0.217004 3 C -0.142187 4 C -0.170158 5 H 0.143623 6 H 0.154092 7 H 0.144006 8 H 0.148319 9 O -0.525203 10 S 1.182766 11 O -0.616964 12 C -0.107917 13 C 0.121954 14 C -0.041573 15 H 0.141924 16 H 0.141861 17 C -0.609976 18 H 0.182966 19 H 0.183038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030056 2 C -0.062912 3 C 0.001819 4 C -0.021839 9 O -0.525203 10 S 1.182766 11 O -0.616964 12 C -0.107917 13 C 0.121954 14 C 0.242212 17 C -0.243972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9714 Y= 1.0436 Z= -0.0063 Tot= 3.1493 N-N= 3.366765347749D+02 E-N=-6.019580767957D+02 KE=-3.435127998983D+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 0.000244386 -0.000649881 0.000000410 2 6 -0.007292357 0.000190419 0.000005277 3 6 -0.003054847 -0.001152920 0.000004201 4 6 -0.000063930 0.000672802 0.000000021 5 1 -0.000071250 0.000065299 -0.000000152 6 1 -0.000343734 -0.000156815 -0.000000004 7 1 -0.000321281 -0.000066377 -0.000000001 8 1 0.000074464 -0.000045027 -0.000000185 9 8 -0.033216215 0.018796633 -0.000019257 10 16 -0.019507859 -0.027612424 0.000078108 11 8 -0.005824812 0.003407590 -0.000064837 12 6 -0.002374834 -0.003017242 -0.000002016 13 6 -0.012142056 0.004031935 -0.000007278 14 6 0.031242415 -0.005979419 -0.000020389 15 1 0.003979385 -0.002282469 -0.001383588 16 1 0.003977489 -0.002285521 0.001386816 17 6 0.039115640 0.007830009 0.000017992 18 1 0.002786223 0.004125435 -0.001741232 19 1 0.002793172 0.004127974 0.001746112 ------------------------------------------------------------------- Cartesian Forces: Max 0.039115640 RMS 0.009906149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035362753 RMS 0.005611811 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00779 0.00969 0.01550 0.01647 0.01796 Eigenvalues --- 0.02028 0.02049 0.02076 0.02129 0.02134 Eigenvalues --- 0.02165 0.02870 0.04053 0.05378 0.06624 Eigenvalues --- 0.07232 0.10739 0.11304 0.11977 0.12722 Eigenvalues --- 0.15513 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22479 0.23207 0.24011 0.24556 Eigenvalues --- 0.24997 0.25000 0.31849 0.32674 0.32676 Eigenvalues --- 0.32812 0.32814 0.33587 0.34844 0.34881 Eigenvalues --- 0.34953 0.35053 0.37174 0.40438 0.40808 Eigenvalues --- 0.43922 0.45024 0.45971 0.46892 0.63649 Eigenvalues --- 1.03309 RFO step: Lambda=-1.30640745D-02 EMin= 7.79419836D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03537963 RMS(Int)= 0.00045097 Iteration 2 RMS(Cart)= 0.00068989 RMS(Int)= 0.00013291 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00036 0.00000 -0.00063 -0.00062 2.62752 R2 2.64877 -0.00006 0.00000 -0.00043 -0.00041 2.64835 R3 2.05752 0.00001 0.00000 0.00002 0.00002 2.05754 R4 2.05869 0.00008 0.00000 0.00023 0.00023 2.05892 R5 2.67251 0.00601 0.00000 0.01390 0.01389 2.68640 R6 2.62904 -0.00046 0.00000 -0.00137 -0.00136 2.62769 R7 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R8 2.66316 0.00306 0.00000 0.00661 0.00661 2.66977 R9 2.05589 -0.00008 0.00000 -0.00023 -0.00023 2.05566 R10 2.90632 0.00443 0.00000 0.00627 0.00636 2.91268 R11 2.83459 -0.03536 0.00000 -0.10792 -0.10785 2.72674 R12 2.71042 -0.00659 0.00000 -0.00630 -0.00630 2.70412 R13 3.77945 -0.03241 0.00000 -0.19092 -0.19090 3.58855 R14 2.64783 -0.00024 0.00000 -0.00044 -0.00054 2.64729 R15 2.80401 0.00703 0.00000 0.01684 0.01682 2.82083 R16 2.74543 0.01846 0.00000 0.04943 0.04936 2.79479 R17 2.09628 -0.00275 0.00000 -0.00809 -0.00809 2.08819 R18 2.09624 -0.00275 0.00000 -0.00809 -0.00809 2.08815 R19 2.09380 -0.00347 0.00000 -0.01018 -0.01018 2.08362 R20 2.09382 -0.00348 0.00000 -0.01019 -0.01019 2.08364 A1 2.09169 0.00010 0.00000 0.00001 0.00000 2.09169 A2 2.09744 0.00005 0.00000 0.00057 0.00057 2.09802 A3 2.09405 -0.00015 0.00000 -0.00058 -0.00057 2.09348 A4 2.08589 -0.00076 0.00000 -0.00436 -0.00434 2.08155 A5 2.11522 0.00076 0.00000 0.00433 0.00429 2.11951 A6 2.08208 0.00000 0.00000 0.00003 0.00005 2.08213 A7 2.08629 -0.00073 0.00000 -0.00306 -0.00304 2.08325 A8 2.11132 0.00078 0.00000 0.00221 0.00218 2.11351 A9 2.08557 -0.00005 0.00000 0.00085 0.00086 2.08643 A10 2.08638 0.00013 0.00000 -0.00095 -0.00096 2.08542 A11 2.09652 -0.00009 0.00000 0.00036 0.00036 2.09688 A12 2.10029 -0.00005 0.00000 0.00060 0.00060 2.10089 A13 2.40871 0.00058 0.00000 -0.00183 -0.00168 2.40703 A14 2.83320 -0.00065 0.00000 -0.00554 -0.00559 2.82761 A15 1.73242 0.00520 0.00000 0.02592 0.02601 1.75843 A16 1.71755 -0.00455 0.00000 -0.02038 -0.02042 1.69712 A17 2.09019 0.00009 0.00000 0.00243 0.00246 2.09265 A18 2.00936 0.00326 0.00000 0.01402 0.01413 2.02349 A19 2.18363 -0.00335 0.00000 -0.01645 -0.01659 2.16704 A20 2.07157 -0.00185 0.00000 -0.00803 -0.00798 2.06360 A21 1.99544 0.00932 0.00000 0.03247 0.03261 2.02805 A22 2.21617 -0.00747 0.00000 -0.02444 -0.02463 2.19154 A23 1.98919 0.00413 0.00000 0.00358 0.00367 1.99286 A24 1.82789 -0.00427 0.00000 -0.02806 -0.02807 1.79982 A25 1.82835 -0.00427 0.00000 -0.02801 -0.02802 1.80033 A26 1.95315 0.00147 0.00000 0.01748 0.01725 1.97041 A27 1.95319 0.00147 0.00000 0.01749 0.01727 1.97046 A28 1.90342 0.00078 0.00000 0.01277 0.01208 1.91550 A29 2.03625 0.00091 0.00000 0.01323 0.01321 2.04946 A30 1.84643 -0.00326 0.00000 -0.02956 -0.02961 1.81681 A31 1.84670 -0.00326 0.00000 -0.02961 -0.02967 1.81704 A32 1.94800 0.00209 0.00000 0.01504 0.01506 1.96306 A33 1.94789 0.00209 0.00000 0.01503 0.01505 1.96294 A34 1.82265 0.00105 0.00000 0.01252 0.01184 1.83448 D1 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D2 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D11 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D12 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00017 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D21 3.13005 -0.00005 0.00000 -0.00121 -0.00121 3.12885 D22 -0.00004 0.00000 0.00000 -0.00022 -0.00023 -0.00027 D23 0.00083 0.00001 0.00000 0.00030 0.00030 0.00113 D24 2.14100 0.00133 0.00000 0.00469 0.00445 2.14546 D25 -2.13972 -0.00132 0.00000 -0.00413 -0.00390 -2.14361 D26 -0.00088 0.00000 0.00000 0.00002 0.00001 -0.00086 D27 -2.17866 -0.00075 0.00000 -0.00508 -0.00482 -2.18348 D28 2.17698 0.00073 0.00000 0.00505 0.00479 2.18178 D29 -3.13894 0.00002 0.00000 0.00037 0.00037 -3.13857 D30 0.96646 -0.00073 0.00000 -0.00472 -0.00446 0.96200 D31 -0.96108 0.00075 0.00000 0.00541 0.00515 -0.95593 D32 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D33 3.14134 0.00000 0.00000 0.00003 0.00002 3.14137 D34 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D35 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D36 3.14086 0.00000 0.00000 -0.00015 -0.00015 3.14071 D37 1.07084 0.00159 0.00000 0.02111 0.02130 1.09215 D38 -1.07167 -0.00159 0.00000 -0.02134 -0.02153 -1.09320 D39 -0.00076 0.00000 0.00000 -0.00012 -0.00012 -0.00088 D40 -2.07078 0.00159 0.00000 0.02114 0.02133 -2.04944 D41 2.06989 -0.00159 0.00000 -0.02131 -0.02150 2.04840 D42 -3.14073 0.00000 0.00000 0.00009 0.00009 -3.14064 D43 -1.01538 -0.00199 0.00000 -0.01732 -0.01741 -1.03279 D44 1.01682 0.00200 0.00000 0.01757 0.01766 1.03448 D45 0.00109 0.00000 0.00000 0.00006 0.00006 0.00115 D46 2.12644 -0.00199 0.00000 -0.01735 -0.01744 2.10900 D47 -2.12455 0.00200 0.00000 0.01754 0.01764 -2.10691 Item Value Threshold Converged? Maximum Force 0.035363 0.000450 NO RMS Force 0.005612 0.000300 NO Maximum Displacement 0.141466 0.001800 NO RMS Displacement 0.035444 0.001200 NO Predicted change in Energy=-6.945611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990561 -1.132759 0.000153 2 6 0 -1.664990 -1.552456 0.000428 3 6 0 -2.251336 1.162776 -0.000591 4 6 0 -3.288545 0.236644 -0.000374 5 1 0 -3.796848 -1.864468 0.000328 6 1 0 -1.444134 -2.619368 0.000804 7 1 0 -2.485349 2.227086 -0.000993 8 1 0 -4.323894 0.570371 -0.000613 9 8 0 1.483391 1.369272 0.000919 10 16 0 2.230986 0.021392 0.001576 11 8 0 3.277580 -0.954446 -0.003014 12 6 0 -0.901323 0.746345 -0.000299 13 6 0 -0.591985 -0.619959 0.000199 14 6 0 0.118242 1.836617 -0.000550 15 1 0 0.069336 2.471169 0.902791 16 1 0 0.070287 2.469935 -0.904780 17 6 0 0.771303 -1.193285 0.000272 18 1 0 0.957482 -1.837766 0.875324 19 1 0 0.957880 -1.836747 -0.875458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390426 0.000000 3 C 2.411625 2.777820 0.000000 4 C 1.401449 2.415948 1.390512 0.000000 5 H 1.088805 2.154570 3.398943 2.161722 0.000000 6 H 2.145098 1.089532 3.867323 3.399803 2.470858 7 H 3.397617 3.867548 1.089733 2.146389 4.296609 8 H 2.162968 3.402376 2.155560 1.087806 2.491228 9 O 5.126052 4.295207 3.740432 4.904511 6.191769 10 S 5.347582 4.201861 4.625362 5.523727 6.315953 11 O 6.270678 4.978617 5.920434 6.673282 7.132719 12 C 2.809973 2.422328 1.412781 2.441030 3.898771 13 C 2.452781 1.421580 2.435486 2.829347 3.438016 14 C 4.299052 3.829586 2.463526 3.763789 5.387575 15 H 4.813110 4.473444 2.813096 4.133301 5.878739 16 H 4.813221 4.473278 2.813566 4.133678 5.878861 17 C 3.762352 2.462627 3.832411 4.304308 4.617196 18 H 4.104876 2.779246 4.479619 4.806118 4.834252 19 H 4.105178 2.779829 4.479018 4.805918 4.834792 6 7 8 9 10 6 H 0.000000 7 H 4.957041 0.000000 8 H 4.297378 2.474864 0.000000 9 O 4.947692 4.060388 5.861980 0.000000 10 S 4.525498 5.206622 6.577829 1.541324 0.000000 11 O 5.006652 6.582818 7.752901 2.935778 1.430957 12 C 3.409204 2.168348 3.427092 2.464731 3.215108 13 C 2.173429 3.419137 3.917146 2.874757 2.894909 14 C 4.721951 2.632708 4.619085 1.442930 2.785451 15 H 5.386812 2.720812 4.871308 2.006763 3.389148 16 H 5.386516 2.721595 4.871826 2.007140 3.389021 17 C 2.634744 4.722788 5.391801 2.659656 1.898978 18 H 2.672723 5.398522 5.870206 3.365450 2.416964 19 H 2.673949 5.397709 5.869984 3.364931 2.417162 11 12 13 14 15 11 O 0.000000 12 C 4.511754 0.000000 13 C 3.883995 1.400885 0.000000 14 C 4.215620 1.492717 2.557184 0.000000 15 H 4.779973 2.175492 3.287414 1.105021 0.000000 16 H 4.777687 2.175517 3.287101 1.105000 1.807572 17 C 2.517633 2.561219 1.478938 3.099484 3.838687 18 H 2.633360 3.301439 2.156326 3.869440 4.399599 19 H 2.630707 3.300743 2.156253 3.868341 4.744451 16 17 18 19 16 H 0.000000 17 C 3.837932 0.000000 18 H 4.744699 1.102602 0.000000 19 H 4.397294 1.102614 1.750781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.983462 -1.122934 -0.000138 2 6 0 1.659515 -1.547727 -0.000413 3 6 0 2.235411 1.169740 0.000606 4 6 0 3.276175 0.247605 0.000389 5 1 0 3.792557 -1.851536 -0.000314 6 1 0 1.442764 -2.615481 -0.000789 7 1 0 2.465328 2.234943 0.001008 8 1 0 4.310233 0.585312 0.000628 9 8 0 -1.500083 1.361868 -0.000904 10 16 0 -2.242487 0.011123 -0.001562 11 8 0 -3.285319 -0.968734 0.003029 12 6 0 0.887010 0.748119 0.000314 13 6 0 0.582930 -0.619365 -0.000184 14 6 0 -0.136741 1.834461 0.000564 15 1 0 -0.090277 2.469196 -0.902776 16 1 0 -0.091223 2.467958 0.904795 17 6 0 -0.778143 -1.197931 -0.000258 18 1 0 -0.961841 -1.843123 -0.875309 19 1 0 -0.962243 -1.842106 0.875472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3762319 0.6606291 0.5203147 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 337.8870970569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000003 0.000790 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) = -0.438281420555E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9987 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 0.001606494 -0.000954808 0.000000559 2 6 0.002462592 0.002709820 0.000003129 3 6 0.000769482 -0.001038582 0.000003821 4 6 0.000569883 0.001236338 -0.000000092 5 1 0.000043717 -0.000050320 0.000000011 6 1 0.000672891 0.000376170 -0.000000148 7 1 0.000443861 -0.000006376 -0.000000105 8 1 -0.000051547 0.000005171 -0.000000202 9 8 -0.006345691 0.009379716 -0.000002075 10 16 -0.000239601 -0.009987405 0.000165450 11 8 0.003696994 -0.001301014 -0.000111965 12 6 -0.003461318 0.000184201 -0.000003774 13 6 -0.005568147 -0.005726014 -0.000004503 14 6 0.010263707 -0.002226457 -0.000046140 15 1 -0.002877533 0.000995999 0.001061181 16 1 -0.002878274 0.000986840 -0.001066421 17 6 0.006503781 0.008502682 0.000005716 18 1 -0.002806842 -0.001541130 0.001069852 19 1 -0.002804449 -0.001544832 -0.001074292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010263707 RMS 0.003268609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009878457 RMS 0.001612004 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.74D-03 DEPred=-6.95D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5237D-01 Trust test= 9.71D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00979 0.01551 0.01651 0.01793 Eigenvalues --- 0.02028 0.02049 0.02076 0.02129 0.02134 Eigenvalues --- 0.02165 0.02859 0.04052 0.05373 0.06599 Eigenvalues --- 0.07185 0.10941 0.11353 0.12073 0.12699 Eigenvalues --- 0.15473 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.22000 0.22484 0.22952 0.24086 0.24561 Eigenvalues --- 0.24938 0.25252 0.30894 0.32675 0.32744 Eigenvalues --- 0.32813 0.33193 0.33450 0.34844 0.34882 Eigenvalues --- 0.34953 0.35053 0.37630 0.40675 0.41104 Eigenvalues --- 0.44562 0.45044 0.45978 0.46998 0.64101 Eigenvalues --- 1.03804 RFO step: Lambda=-1.03341537D-03 EMin= 7.70967954D-03 Quartic linear search produced a step of -0.01262. Iteration 1 RMS(Cart)= 0.00860714 RMS(Int)= 0.00014227 Iteration 2 RMS(Cart)= 0.00011026 RMS(Int)= 0.00009951 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62752 -0.00137 0.00001 -0.00284 -0.00283 2.62469 R2 2.64835 0.00092 0.00001 0.00250 0.00251 2.65086 R3 2.05754 0.00000 0.00000 0.00001 0.00001 2.05755 R4 2.05892 -0.00023 0.00000 -0.00063 -0.00064 2.05828 R5 2.68640 -0.00537 -0.00018 -0.01133 -0.01151 2.67489 R6 2.62769 -0.00081 0.00002 -0.00138 -0.00137 2.62632 R7 2.05930 -0.00010 0.00000 -0.00029 -0.00029 2.05901 R8 2.66977 -0.00209 -0.00008 -0.00413 -0.00421 2.66556 R9 2.05566 0.00005 0.00000 0.00012 0.00012 2.05578 R10 2.91268 0.00988 -0.00008 0.01611 0.01602 2.92870 R11 2.72674 -0.00204 0.00136 -0.01586 -0.01450 2.71224 R12 2.70412 0.00359 0.00008 0.00282 0.00290 2.70702 R13 3.58855 -0.00224 0.00241 -0.03238 -0.02997 3.55858 R14 2.64729 -0.00047 0.00001 -0.00249 -0.00248 2.64481 R15 2.82083 0.00192 -0.00021 0.00659 0.00639 2.82721 R16 2.79479 -0.00118 -0.00062 0.00100 0.00038 2.79517 R17 2.08819 0.00157 0.00010 0.00394 0.00404 2.09222 R18 2.08815 0.00156 0.00010 0.00392 0.00403 2.09217 R19 2.08362 0.00128 0.00013 0.00284 0.00297 2.08659 R20 2.08364 0.00128 0.00013 0.00285 0.00298 2.08662 A1 2.09169 -0.00019 0.00000 -0.00019 -0.00019 2.09150 A2 2.09802 0.00002 -0.00001 -0.00027 -0.00028 2.09774 A3 2.09348 0.00016 0.00001 0.00046 0.00047 2.09395 A4 2.08155 0.00085 0.00005 0.00534 0.00539 2.08694 A5 2.11951 -0.00018 -0.00005 -0.00183 -0.00188 2.11763 A6 2.08213 -0.00067 0.00000 -0.00351 -0.00351 2.07862 A7 2.08325 0.00068 0.00004 0.00346 0.00350 2.08675 A8 2.11351 -0.00047 -0.00003 -0.00185 -0.00188 2.11162 A9 2.08643 -0.00021 -0.00001 -0.00161 -0.00162 2.08481 A10 2.08542 -0.00033 0.00001 -0.00018 -0.00017 2.08525 A11 2.09688 0.00015 0.00000 0.00001 0.00001 2.09688 A12 2.10089 0.00018 -0.00001 0.00017 0.00016 2.10106 A13 2.40703 -0.00150 0.00002 -0.00490 -0.00493 2.40210 A14 2.82761 -0.00139 0.00007 -0.00667 -0.00659 2.82102 A15 1.75843 -0.00147 -0.00033 -0.00192 -0.00228 1.75615 A16 1.69712 0.00286 0.00026 0.00859 0.00886 1.70598 A17 2.09265 -0.00033 -0.00003 -0.00080 -0.00083 2.09182 A18 2.02349 0.00013 -0.00018 0.00491 0.00474 2.02823 A19 2.16704 0.00020 0.00021 -0.00411 -0.00391 2.16313 A20 2.06360 0.00150 0.00010 0.00485 0.00495 2.06855 A21 2.02805 -0.00097 -0.00041 0.00285 0.00244 2.03049 A22 2.19154 -0.00052 0.00031 -0.00770 -0.00739 2.18415 A23 1.99286 0.00059 -0.00005 0.00519 0.00518 1.99804 A24 1.79982 0.00200 0.00035 0.01843 0.01882 1.81864 A25 1.80033 0.00200 0.00035 0.01848 0.01887 1.81920 A26 1.97041 -0.00211 -0.00022 -0.01582 -0.01622 1.95419 A27 1.97046 -0.00211 -0.00022 -0.01585 -0.01624 1.95422 A28 1.91550 0.00033 -0.00015 -0.00499 -0.00559 1.90991 A29 2.04946 0.00270 -0.00017 0.01344 0.01333 2.06279 A30 1.81681 0.00152 0.00037 0.01673 0.01718 1.83399 A31 1.81704 0.00153 0.00037 0.01680 0.01725 1.83429 A32 1.96306 -0.00296 -0.00019 -0.02149 -0.02190 1.94115 A33 1.96294 -0.00298 -0.00019 -0.02144 -0.02186 1.94109 A34 1.83448 0.00055 -0.00015 -0.00085 -0.00152 1.83297 D1 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D10 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D13 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D14 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D18 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14155 D19 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D20 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D21 3.12885 -0.00006 0.00002 -0.00229 -0.00226 3.12658 D22 -0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00056 D23 0.00113 0.00001 0.00000 0.00047 0.00046 0.00160 D24 2.14546 -0.00090 -0.00006 -0.00349 -0.00361 2.14185 D25 -2.14361 0.00091 0.00005 0.00441 0.00452 -2.13909 D26 -0.00086 -0.00001 0.00000 -0.00004 -0.00004 -0.00091 D27 -2.18348 0.00084 0.00006 0.00556 0.00561 -2.17786 D28 2.18178 -0.00086 -0.00006 -0.00552 -0.00557 2.17620 D29 -3.13857 0.00003 0.00000 0.00066 0.00066 -3.13791 D30 0.96200 0.00087 0.00006 0.00627 0.00632 0.96832 D31 -0.95593 -0.00082 -0.00007 -0.00482 -0.00487 -0.96080 D32 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D33 3.14137 0.00000 0.00000 0.00002 0.00001 3.14138 D34 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D35 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 D36 3.14071 -0.00001 0.00000 -0.00028 -0.00028 3.14043 D37 1.09215 -0.00150 -0.00027 -0.01655 -0.01666 1.07549 D38 -1.09320 0.00149 0.00027 0.01604 0.01614 -1.07706 D39 -0.00088 -0.00001 0.00000 -0.00026 -0.00026 -0.00114 D40 -2.04944 -0.00150 -0.00027 -0.01653 -0.01664 -2.06608 D41 2.04840 0.00149 0.00027 0.01606 0.01616 2.06456 D42 -3.14064 0.00001 0.00000 0.00020 0.00020 -3.14044 D43 -1.03279 0.00171 0.00022 0.01558 0.01556 -1.01723 D44 1.03448 -0.00170 -0.00022 -0.01532 -0.01530 1.01918 D45 0.00115 0.00001 0.00000 0.00016 0.00016 0.00131 D46 2.10900 0.00171 0.00022 0.01554 0.01552 2.12452 D47 -2.10691 -0.00170 -0.00022 -0.01536 -0.01534 -2.12225 Item Value Threshold Converged? Maximum Force 0.009878 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.039560 0.001800 NO RMS Displacement 0.008659 0.001200 NO Predicted change in Energy=-5.168605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983011 -1.133848 0.000163 2 6 0 -1.658064 -1.550547 0.000463 3 6 0 -2.248427 1.163600 -0.000620 4 6 0 -3.283650 0.236333 -0.000401 5 1 0 -3.787690 -1.867329 0.000345 6 1 0 -1.429481 -2.615486 0.000865 7 1 0 -2.480342 2.228214 -0.001041 8 1 0 -4.319635 0.568294 -0.000664 9 8 0 1.484653 1.370257 0.001334 10 16 0 2.229830 0.011364 0.001923 11 8 0 3.279270 -0.963666 -0.003661 12 6 0 -0.900677 0.747394 -0.000300 13 6 0 -0.593196 -0.617986 0.000214 14 6 0 0.126709 1.834952 -0.000516 15 1 0 0.056224 2.471444 0.902649 16 1 0 0.057531 2.469885 -0.904846 17 6 0 0.773830 -1.182871 0.000330 18 1 0 0.936548 -1.835402 0.876074 19 1 0 0.937102 -1.834250 -0.876190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388928 0.000000 3 C 2.412028 2.777610 0.000000 4 C 1.402776 2.415672 1.389788 0.000000 5 H 1.088808 2.153057 3.399391 2.163204 0.000000 6 H 2.146791 1.089196 3.866803 3.401591 2.474043 7 H 3.399432 3.867192 1.089582 2.147765 4.299144 8 H 2.164221 3.401977 2.155062 1.087871 2.493036 9 O 5.121578 4.290428 3.738796 4.901276 6.187048 10 S 5.337155 4.189903 4.624115 5.518069 6.303970 11 O 6.264595 4.972094 5.922897 6.671727 7.124504 12 C 2.806276 2.419538 1.410552 2.437159 3.895076 13 C 2.444857 1.415490 2.431838 2.822836 3.430109 14 C 4.299317 3.827142 2.468194 3.766448 5.387894 15 H 4.800996 4.464206 2.799601 4.118978 5.866411 16 H 4.801128 4.463936 2.800259 4.119498 5.866560 17 C 3.757161 2.459531 3.826220 4.298521 4.612586 18 H 4.077050 2.753153 4.461689 4.782297 4.804825 19 H 4.077481 2.753888 4.461090 4.782162 4.805525 6 7 8 9 10 6 H 0.000000 7 H 4.956385 0.000000 8 H 4.299937 2.477566 0.000000 9 O 4.937441 4.056757 5.859429 0.000000 10 S 4.504542 5.205781 6.573102 1.549800 0.000000 11 O 4.990077 6.584925 7.751792 2.944125 1.432494 12 C 3.404203 2.165218 3.423646 2.465312 3.215870 13 C 2.165497 3.414993 3.910705 2.875860 2.892328 14 C 4.714672 2.636545 4.623245 1.435255 2.783631 15 H 5.375630 2.703698 4.856552 2.016281 3.404095 16 H 5.375176 2.704823 4.857281 2.016686 3.403739 17 C 2.628110 4.714354 5.386090 2.650233 1.883119 18 H 2.640571 5.381212 5.845843 3.367765 2.418112 19 H 2.642020 5.380374 5.845687 3.367303 2.418371 11 12 13 14 15 11 O 0.000000 12 C 4.516603 0.000000 13 C 3.887867 1.399574 0.000000 14 C 4.215557 1.496096 2.556398 0.000000 15 H 4.796812 2.168716 3.283400 1.107158 0.000000 16 H 4.793852 2.168719 3.282915 1.107131 1.807496 17 C 2.515015 2.555366 1.479140 3.086425 3.831860 18 H 2.649945 3.288504 2.142276 3.859501 4.395975 19 H 2.646691 3.287781 2.142241 3.858314 4.741225 16 17 18 19 16 H 0.000000 17 C 3.830803 0.000000 18 H 4.741291 1.104174 0.000000 19 H 4.393182 1.104192 1.752265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975492 -1.128542 -0.000102 2 6 0 1.651294 -1.547614 -0.000402 3 6 0 2.236793 1.167585 0.000681 4 6 0 3.273676 0.242175 0.000462 5 1 0 3.781484 -1.860581 -0.000284 6 1 0 1.424619 -2.612962 -0.000804 7 1 0 2.466800 2.232614 0.001102 8 1 0 4.309065 0.575992 0.000725 9 8 0 -1.496651 1.367554 -0.001273 10 16 0 -2.239392 0.007328 -0.001862 11 8 0 -3.287084 -0.969581 0.003722 12 6 0 0.889791 0.748965 0.000361 13 6 0 0.584757 -0.616963 -0.000153 14 6 0 -0.139541 1.834681 0.000577 15 1 0 -0.070197 2.471299 -0.902588 16 1 0 -0.071501 2.469737 0.904907 17 6 0 -0.781255 -1.184296 -0.000270 18 1 0 -0.942803 -1.837117 -0.876014 19 1 0 -0.943360 -1.835967 0.876251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3773190 0.6619364 0.5211804 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 338.0564206570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000002 0.000542 Ang= 0.06 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) = -0.445464880106E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9987 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 -0.000913401 0.000429493 -0.000000526 2 6 0.000823408 -0.000478796 0.000002567 3 6 0.000401328 0.000209471 0.000003197 4 6 -0.000302778 -0.000544546 0.000000180 5 1 -0.000086279 0.000072545 0.000000090 6 1 -0.000024958 -0.000268373 -0.000000011 7 1 0.000038613 0.000081950 -0.000000176 8 1 -0.000025468 -0.000099007 -0.000000111 9 8 -0.003825110 0.007900078 -0.000003167 10 16 0.001915512 -0.006669073 0.000210101 11 8 0.002412105 -0.000853209 -0.000135574 12 6 -0.001235161 0.001356852 -0.000001364 13 6 -0.001738122 -0.001678867 -0.000001949 14 6 0.003669414 -0.001136278 -0.000063895 15 1 -0.000999412 0.000479226 0.000436707 16 1 -0.001005273 0.000475097 -0.000441522 17 6 0.002790721 0.003492724 -0.000003226 18 1 -0.000946365 -0.001384074 0.000939097 19 1 -0.000948773 -0.001385212 -0.000940417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900078 RMS 0.001819103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008127378 RMS 0.001000416 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.18D-04 DEPred=-5.17D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 8.4853D-01 2.5449D-01 Trust test= 1.39D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.00977 0.01551 0.01651 0.01793 Eigenvalues --- 0.02028 0.02050 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02835 0.03988 0.05320 0.05831 Eigenvalues --- 0.06923 0.08957 0.11488 0.11808 0.12740 Eigenvalues --- 0.15952 0.16000 0.16000 0.16102 0.16348 Eigenvalues --- 0.21872 0.22000 0.22715 0.24037 0.24495 Eigenvalues --- 0.24701 0.25087 0.30316 0.32675 0.32779 Eigenvalues --- 0.32813 0.33278 0.33438 0.34845 0.34900 Eigenvalues --- 0.34953 0.35053 0.37765 0.40694 0.41789 Eigenvalues --- 0.44631 0.45229 0.45978 0.49242 0.58379 Eigenvalues --- 1.03034 RFO step: Lambda=-2.45822076D-04 EMin= 7.70141795D-03 Quartic linear search produced a step of 0.60351. Iteration 1 RMS(Cart)= 0.00595795 RMS(Int)= 0.00014595 Iteration 2 RMS(Cart)= 0.00007730 RMS(Int)= 0.00012827 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 0.00093 -0.00171 0.00428 0.00257 2.62726 R2 2.65086 -0.00017 0.00151 -0.00144 0.00007 2.65094 R3 2.05755 0.00001 0.00000 0.00007 0.00007 2.05762 R4 2.05828 0.00026 -0.00038 0.00143 0.00104 2.05933 R5 2.67489 0.00030 -0.00695 0.00643 -0.00052 2.67437 R6 2.62632 0.00069 -0.00083 0.00276 0.00194 2.62826 R7 2.05901 0.00007 -0.00017 0.00044 0.00027 2.05928 R8 2.66556 -0.00003 -0.00254 0.00181 -0.00073 2.66483 R9 2.05578 -0.00001 0.00007 -0.00009 -0.00002 2.05576 R10 2.92870 0.00813 0.00967 0.01442 0.02408 2.95277 R11 2.71224 -0.00051 -0.00875 -0.00308 -0.01184 2.70040 R12 2.70702 0.00235 0.00175 0.00208 0.00383 2.71085 R13 3.55858 0.00057 -0.01809 0.00522 -0.01288 3.54570 R14 2.64481 0.00145 -0.00149 0.00514 0.00366 2.64847 R15 2.82721 0.00115 0.00385 0.00373 0.00759 2.83480 R16 2.79517 0.00140 0.00023 0.00820 0.00844 2.80361 R17 2.09222 0.00070 0.00244 0.00127 0.00370 2.09593 R18 2.09217 0.00070 0.00243 0.00127 0.00370 2.09588 R19 2.08659 0.00142 0.00179 0.00504 0.00683 2.09342 R20 2.08662 0.00142 0.00180 0.00504 0.00684 2.09346 A1 2.09150 0.00004 -0.00011 0.00030 0.00018 2.09168 A2 2.09774 0.00009 -0.00017 0.00117 0.00101 2.09875 A3 2.09395 -0.00014 0.00028 -0.00147 -0.00119 2.09276 A4 2.08694 0.00004 0.00325 -0.00216 0.00110 2.08804 A5 2.11763 -0.00025 -0.00114 -0.00115 -0.00229 2.11534 A6 2.07862 0.00021 -0.00212 0.00331 0.00119 2.07981 A7 2.08675 0.00001 0.00211 -0.00096 0.00115 2.08790 A8 2.11162 0.00010 -0.00114 0.00076 -0.00037 2.11125 A9 2.08481 -0.00011 -0.00098 0.00020 -0.00077 2.08404 A10 2.08525 0.00024 -0.00010 0.00144 0.00133 2.08658 A11 2.09688 -0.00022 0.00000 -0.00173 -0.00173 2.09515 A12 2.10106 -0.00002 0.00010 0.00029 0.00039 2.10145 A13 2.40210 -0.00109 -0.00298 -0.00347 -0.00649 2.39561 A14 2.82102 -0.00105 -0.00397 -0.00486 -0.00881 2.81221 A15 1.75615 -0.00067 -0.00138 -0.00072 -0.00215 1.75401 A16 1.70598 0.00171 0.00535 0.00556 0.01093 1.71691 A17 2.09182 -0.00032 -0.00050 -0.00114 -0.00164 2.09019 A18 2.02823 0.00004 0.00286 0.00129 0.00415 2.03237 A19 2.16313 0.00028 -0.00236 -0.00015 -0.00251 2.16062 A20 2.06855 0.00019 0.00299 -0.00021 0.00278 2.07133 A21 2.03049 -0.00002 0.00147 0.00336 0.00483 2.03531 A22 2.18415 -0.00018 -0.00446 -0.00315 -0.00761 2.17654 A23 1.99804 0.00066 0.00313 0.00499 0.00815 2.00619 A24 1.81864 0.00054 0.01136 0.00141 0.01280 1.83144 A25 1.81920 0.00055 0.01139 0.00156 0.01299 1.83219 A26 1.95419 -0.00081 -0.00979 -0.00273 -0.01274 1.94144 A27 1.95422 -0.00081 -0.00980 -0.00274 -0.01277 1.94145 A28 1.90991 0.00005 -0.00337 -0.00212 -0.00602 1.90389 A29 2.06279 0.00099 0.00805 0.00251 0.01061 2.07340 A30 1.83399 0.00069 0.01037 0.00499 0.01544 1.84943 A31 1.83429 0.00070 0.01041 0.00513 0.01563 1.84991 A32 1.94115 -0.00113 -0.01322 -0.00391 -0.01742 1.92374 A33 1.94109 -0.00114 -0.01319 -0.00392 -0.01741 1.92368 A34 1.83297 -0.00006 -0.00091 -0.00497 -0.00658 1.82639 D1 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D4 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14158 D5 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 D6 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00002 D10 -3.14141 0.00000 -0.00001 0.00002 0.00002 -3.14139 D11 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D12 0.00015 0.00000 -0.00001 0.00002 0.00002 0.00017 D13 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D17 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 D18 -3.14155 0.00000 0.00002 -0.00008 -0.00006 3.14158 D19 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D20 0.00004 0.00000 0.00001 -0.00006 -0.00004 0.00000 D21 3.12658 -0.00008 -0.00137 -0.00370 -0.00503 3.12155 D22 -0.00056 0.00000 -0.00018 -0.00004 -0.00022 -0.00079 D23 0.00160 0.00001 0.00028 0.00037 0.00066 0.00225 D24 2.14185 -0.00024 -0.00218 0.00091 -0.00131 2.14054 D25 -2.13909 0.00025 0.00273 -0.00026 0.00250 -2.13659 D26 -0.00091 -0.00001 -0.00003 -0.00029 -0.00033 -0.00124 D27 -2.17786 0.00023 0.00339 -0.00102 0.00235 -2.17552 D28 2.17620 -0.00025 -0.00336 0.00055 -0.00282 2.17338 D29 -3.13791 0.00003 0.00040 0.00094 0.00137 -3.13653 D30 0.96832 0.00027 0.00382 0.00021 0.00405 0.97237 D31 -0.96080 -0.00021 -0.00294 0.00178 -0.00112 -0.96192 D32 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00004 D33 3.14138 0.00000 0.00001 -0.00003 -0.00002 3.14136 D34 3.14152 0.00000 -0.00003 0.00010 0.00008 -3.14159 D35 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00019 D36 3.14043 -0.00001 -0.00017 -0.00030 -0.00047 3.13996 D37 1.07549 -0.00058 -0.01005 -0.00364 -0.01348 1.06201 D38 -1.07706 0.00058 0.00974 0.00324 0.01277 -1.06429 D39 -0.00114 -0.00001 -0.00016 -0.00038 -0.00054 -0.00168 D40 -2.06608 -0.00058 -0.01004 -0.00372 -0.01355 -2.07963 D41 2.06456 0.00057 0.00975 0.00316 0.01270 2.07726 D42 -3.14044 0.00001 0.00012 0.00026 0.00038 -3.14006 D43 -1.01723 0.00075 0.00939 0.00572 0.01479 -1.00243 D44 1.01918 -0.00075 -0.00923 -0.00539 -0.01430 1.00488 D45 0.00131 0.00001 0.00010 0.00031 0.00041 0.00172 D46 2.12452 0.00076 0.00937 0.00577 0.01483 2.13935 D47 -2.12225 -0.00074 -0.00926 -0.00534 -0.01427 -2.13652 Item Value Threshold Converged? Maximum Force 0.008127 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.027299 0.001800 NO RMS Displacement 0.005975 0.001200 NO Predicted change in Energy=-2.489893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983411 -1.134402 0.000161 2 6 0 -1.657588 -1.552843 0.000531 3 6 0 -2.247414 1.164543 -0.000631 4 6 0 -3.282928 0.236065 -0.000441 5 1 0 -3.789592 -1.866288 0.000315 6 1 0 -1.428789 -2.618302 0.000954 7 1 0 -2.478679 2.229443 -0.001108 8 1 0 -4.319205 0.567088 -0.000771 9 8 0 1.488455 1.377910 0.002019 10 16 0 2.236535 0.006083 0.002752 11 8 0 3.293716 -0.963535 -0.004938 12 6 0 -0.899976 0.748632 -0.000235 13 6 0 -0.594122 -0.619098 0.000325 14 6 0 0.134534 1.834969 -0.000510 15 1 0 0.046752 2.473557 0.902066 16 1 0 0.048554 2.471379 -0.904762 17 6 0 0.780468 -1.177296 0.000490 18 1 0 0.924715 -1.839556 0.876733 19 1 0 0.925498 -1.837995 -0.876827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390288 0.000000 3 C 2.413885 2.780663 0.000000 4 C 1.402815 2.417008 1.390813 0.000000 5 H 1.088846 2.154922 3.400625 2.162544 0.000000 6 H 2.149142 1.089748 3.870409 3.403711 2.477684 7 H 3.401501 3.870385 1.089723 2.149505 4.300407 8 H 2.163195 3.402692 2.156216 1.087863 2.490343 9 O 5.129259 4.299639 3.741958 4.906109 6.195369 10 S 5.343084 4.194573 4.631181 5.524253 6.310308 11 O 6.279455 4.986254 5.935727 6.685156 7.140606 12 C 2.808295 2.422966 1.410167 2.437455 3.897138 13 C 2.444226 1.415217 2.432026 2.821522 3.430235 14 C 4.305665 3.832620 2.474500 3.773002 5.394263 15 H 4.797154 4.464240 2.791340 4.111893 5.862162 16 H 4.797223 4.463725 2.792265 4.112566 5.862242 17 C 3.764124 2.466810 3.827829 4.302183 4.621705 18 H 4.066826 2.741937 4.456095 4.773039 4.795155 19 H 4.067398 2.742882 4.455371 4.772906 4.796067 6 7 8 9 10 6 H 0.000000 7 H 4.960131 0.000000 8 H 4.301304 2.480113 0.000000 9 O 4.947729 4.057495 5.863987 0.000000 10 S 4.507993 5.213116 6.579700 1.562540 0.000000 11 O 5.004033 6.596641 7.765268 2.956583 1.434521 12 C 3.408209 2.164510 3.424045 2.469939 3.223211 13 C 2.166446 3.415515 3.909384 2.885337 2.898875 14 C 4.719704 2.642819 4.630692 1.428989 2.786260 15 H 5.377383 2.693162 4.848847 2.022135 3.419406 16 H 5.376590 2.694815 4.849829 2.022682 3.418849 17 C 2.637673 4.714648 5.389762 2.651475 1.876305 18 H 2.629147 5.376844 5.836150 3.381570 2.427159 19 H 2.630978 5.375812 5.835992 3.381026 2.427571 11 12 13 14 15 11 O 0.000000 12 C 4.529746 0.000000 13 C 3.903069 1.401511 0.000000 14 C 4.220436 1.500114 2.559959 0.000000 15 H 4.814460 2.164673 3.284566 1.109118 0.000000 16 H 4.810343 2.164656 3.283788 1.109091 1.806830 17 C 2.522328 2.555991 1.483605 3.080742 3.831436 18 H 2.675243 3.285923 2.136463 3.859544 4.401637 19 H 2.670829 3.285028 2.136434 3.858008 4.746171 16 17 18 19 16 H 0.000000 17 C 3.829883 0.000000 18 H 4.746109 1.107790 0.000000 19 H 4.397786 1.107810 1.753561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.979135 -1.129709 -0.000270 2 6 0 1.653964 -1.550214 -0.000717 3 6 0 2.239559 1.168087 0.001039 4 6 0 3.276518 0.241223 0.000632 5 1 0 3.786454 -1.860338 -0.000594 6 1 0 1.426825 -2.616028 -0.001374 7 1 0 2.469165 2.233346 0.001749 8 1 0 4.312277 0.573859 0.001024 9 8 0 -1.496638 1.375637 -0.001523 10 16 0 -2.242581 0.002648 -0.002550 11 8 0 -3.298251 -0.968617 0.004936 12 6 0 0.892770 0.750079 0.000566 13 6 0 0.589046 -0.618126 -0.000293 14 6 0 -0.143430 1.834804 0.001092 15 1 0 -0.056654 2.473727 -0.901343 16 1 0 -0.058431 2.471147 0.905484 17 6 0 -0.784673 -1.178463 -0.000566 18 1 0 -0.927899 -1.840754 -0.876954 19 1 0 -0.928664 -1.839581 0.876606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3728457 0.6596983 0.5195792 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 337.7675226876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000002 0.000082 Ang= -0.01 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) = -0.448059254418E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9987 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 -0.000058909 0.000679804 -0.000000338 2 6 0.000878906 0.000265831 0.000004394 3 6 0.000714759 -0.000114505 0.000003534 4 6 0.000234610 -0.000652567 -0.000000316 5 1 0.000102403 0.000003351 -0.000000049 6 1 -0.000197215 0.000164234 -0.000000312 7 1 -0.000105312 -0.000069265 0.000000673 8 1 0.000028797 0.000054501 0.000000258 9 8 -0.001214707 0.004349920 -0.000004957 10 16 0.001694495 -0.004033121 0.000294651 11 8 -0.000042653 0.000080729 -0.000183072 12 6 0.000169726 -0.000063142 -0.000002830 13 6 0.000267712 0.000449233 -0.000001703 14 6 -0.001951971 -0.000840457 -0.000098255 15 1 0.000313585 -0.000025093 -0.000036185 16 1 0.000302995 -0.000029453 0.000036440 17 6 -0.001860301 -0.000192755 -0.000013527 18 1 0.000363617 -0.000012892 -0.000113348 19 1 0.000359462 -0.000014354 0.000114942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349920 RMS 0.000944846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004148135 RMS 0.000497274 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-04 DEPred=-2.49D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 8.4853D-01 2.1554D-01 Trust test= 1.04D+00 RLast= 7.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.00974 0.01550 0.01650 0.01792 Eigenvalues --- 0.02028 0.02050 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02792 0.03928 0.05256 0.05913 Eigenvalues --- 0.07116 0.09266 0.11604 0.11824 0.12791 Eigenvalues --- 0.15754 0.16000 0.16001 0.16037 0.16273 Eigenvalues --- 0.21476 0.22001 0.22735 0.24230 0.24401 Eigenvalues --- 0.24691 0.25267 0.30141 0.32675 0.32805 Eigenvalues --- 0.32813 0.33152 0.33647 0.34845 0.34906 Eigenvalues --- 0.34956 0.35053 0.38036 0.40713 0.41865 Eigenvalues --- 0.44536 0.45662 0.45976 0.48884 0.54415 Eigenvalues --- 1.03266 RFO step: Lambda=-5.88027314D-05 EMin= 7.69331702D-03 Quartic linear search produced a step of 0.06937. Iteration 1 RMS(Cart)= 0.00171120 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62726 -0.00020 0.00018 -0.00049 -0.00031 2.62695 R2 2.65094 -0.00080 0.00001 -0.00163 -0.00163 2.64931 R3 2.05762 -0.00008 0.00000 -0.00023 -0.00023 2.05739 R4 2.05933 -0.00020 0.00007 -0.00061 -0.00054 2.05879 R5 2.67437 -0.00086 -0.00004 -0.00273 -0.00277 2.67161 R6 2.62826 -0.00022 0.00013 -0.00045 -0.00032 2.62794 R7 2.05928 -0.00005 0.00002 -0.00014 -0.00013 2.05915 R8 2.66483 -0.00070 -0.00005 -0.00193 -0.00198 2.66285 R9 2.05576 -0.00001 0.00000 -0.00003 -0.00003 2.05573 R10 2.95277 0.00415 0.00167 0.00867 0.01034 2.96312 R11 2.70040 0.00023 -0.00082 -0.00059 -0.00141 2.69899 R12 2.71085 -0.00009 0.00027 0.00017 0.00044 2.71129 R13 3.54570 -0.00006 -0.00089 -0.00319 -0.00409 3.54161 R14 2.64847 -0.00042 0.00025 -0.00145 -0.00119 2.64728 R15 2.83480 -0.00091 0.00053 -0.00229 -0.00176 2.83304 R16 2.80361 -0.00091 0.00059 -0.00232 -0.00173 2.80187 R17 2.09593 -0.00007 0.00026 0.00008 0.00034 2.09627 R18 2.09588 -0.00007 0.00026 0.00008 0.00033 2.09621 R19 2.09342 -0.00003 0.00047 0.00023 0.00071 2.09413 R20 2.09346 -0.00004 0.00047 0.00023 0.00070 2.09416 A1 2.09168 0.00001 0.00001 0.00007 0.00009 2.09177 A2 2.09875 -0.00007 0.00007 -0.00047 -0.00040 2.09835 A3 2.09276 0.00007 -0.00008 0.00039 0.00031 2.09307 A4 2.08804 -0.00017 0.00008 -0.00069 -0.00062 2.08742 A5 2.11534 0.00002 -0.00016 -0.00032 -0.00047 2.11487 A6 2.07981 0.00015 0.00008 0.00101 0.00109 2.08090 A7 2.08790 -0.00012 0.00008 -0.00052 -0.00044 2.08746 A8 2.11125 0.00000 -0.00003 -0.00025 -0.00027 2.11098 A9 2.08404 0.00012 -0.00005 0.00076 0.00071 2.08474 A10 2.08658 -0.00006 0.00009 -0.00014 -0.00005 2.08653 A11 2.09515 0.00009 -0.00012 0.00044 0.00032 2.09548 A12 2.10145 -0.00003 0.00003 -0.00030 -0.00027 2.10118 A13 2.39561 -0.00118 -0.00045 -0.00395 -0.00440 2.39121 A14 2.81221 -0.00004 -0.00061 -0.00138 -0.00199 2.81022 A15 1.75401 -0.00002 -0.00015 0.00090 0.00075 1.75476 A16 1.71691 0.00005 0.00076 0.00044 0.00120 1.71811 A17 2.09019 0.00002 -0.00011 0.00008 -0.00004 2.09015 A18 2.03237 -0.00046 0.00029 -0.00075 -0.00047 2.03191 A19 2.16062 0.00045 -0.00017 0.00068 0.00050 2.16113 A20 2.07133 0.00001 0.00019 0.00055 0.00074 2.07208 A21 2.03531 -0.00073 0.00034 -0.00173 -0.00139 2.03392 A22 2.17654 0.00072 -0.00053 0.00118 0.00065 2.17718 A23 2.00619 0.00014 0.00057 0.00112 0.00169 2.00788 A24 1.83144 -0.00029 0.00089 -0.00142 -0.00053 1.83091 A25 1.83219 -0.00028 0.00090 -0.00125 -0.00034 1.83184 A26 1.94144 0.00021 -0.00088 0.00072 -0.00018 1.94127 A27 1.94145 0.00020 -0.00089 0.00067 -0.00022 1.94123 A28 1.90389 -0.00002 -0.00042 -0.00007 -0.00050 1.90338 A29 2.07340 -0.00011 0.00074 0.00007 0.00081 2.07421 A30 1.84943 -0.00023 0.00107 -0.00091 0.00016 1.84959 A31 1.84991 -0.00022 0.00108 -0.00075 0.00034 1.85026 A32 1.92374 0.00033 -0.00121 0.00141 0.00019 1.92393 A33 1.92368 0.00032 -0.00121 0.00144 0.00022 1.92390 A34 1.82639 -0.00012 -0.00046 -0.00164 -0.00212 1.82427 D1 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D5 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D6 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D7 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D8 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D11 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D12 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D13 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14158 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D18 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14151 D19 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D20 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D21 3.12155 -0.00013 -0.00035 -0.00511 -0.00545 3.11610 D22 -0.00079 0.00001 -0.00002 0.00009 0.00007 -0.00072 D23 0.00225 0.00001 0.00005 0.00032 0.00037 0.00262 D24 2.14054 0.00014 -0.00009 0.00089 0.00080 2.14134 D25 -2.13659 -0.00013 0.00017 -0.00031 -0.00013 -2.13672 D26 -0.00124 -0.00001 -0.00002 -0.00043 -0.00046 -0.00169 D27 -2.17552 -0.00018 0.00016 -0.00160 -0.00145 -2.17696 D28 2.17338 0.00015 -0.00020 0.00092 0.00072 2.17411 D29 -3.13653 0.00003 0.00010 0.00129 0.00140 -3.13514 D30 0.97237 -0.00013 0.00028 0.00012 0.00041 0.97278 D31 -0.96192 0.00019 -0.00008 0.00265 0.00258 -0.95934 D32 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D33 3.14136 0.00000 0.00000 0.00002 0.00002 3.14137 D34 -3.14159 0.00000 0.00001 0.00007 0.00007 -3.14151 D35 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D36 3.13996 -0.00001 -0.00003 -0.00039 -0.00043 3.13954 D37 1.06201 0.00013 -0.00094 0.00015 -0.00078 1.06122 D38 -1.06429 -0.00013 0.00089 -0.00073 0.00014 -1.06414 D39 -0.00168 -0.00001 -0.00004 -0.00044 -0.00048 -0.00216 D40 -2.07963 0.00012 -0.00094 0.00010 -0.00083 -2.08047 D41 2.07726 -0.00013 0.00088 -0.00078 0.00009 2.07735 D42 -3.14006 0.00001 0.00003 0.00040 0.00043 -3.13963 D43 -1.00243 -0.00011 0.00103 0.00045 0.00146 -1.00097 D44 1.00488 0.00012 -0.00099 0.00011 -0.00087 1.00401 D45 0.00172 0.00001 0.00003 0.00040 0.00043 0.00216 D46 2.13935 -0.00011 0.00103 0.00045 0.00146 2.14081 D47 -2.13652 0.00012 -0.00099 0.00010 -0.00087 -2.13739 Item Value Threshold Converged? Maximum Force 0.004148 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.006586 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-3.051627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981480 -1.133823 0.000153 2 6 0 -1.655680 -1.551785 0.000579 3 6 0 -2.246322 1.164419 -0.000641 4 6 0 -3.281375 0.235680 -0.000472 5 1 0 -3.787044 -1.866208 0.000285 6 1 0 -1.427253 -2.617034 0.001023 7 1 0 -2.478422 2.229069 -0.001141 8 1 0 -4.317667 0.566606 -0.000838 9 8 0 1.487651 1.381395 0.002591 10 16 0 2.235389 0.003150 0.003661 11 8 0 3.292539 -0.966823 -0.006156 12 6 0 -0.899848 0.748939 -0.000196 13 6 0 -0.594059 -0.618159 0.000406 14 6 0 0.133416 1.835177 -0.000536 15 1 0 0.044591 2.474262 0.901806 16 1 0 0.046794 2.471526 -0.904986 17 6 0 0.779349 -1.176827 0.000647 18 1 0 0.922927 -1.840605 0.876324 19 1 0 0.924018 -1.838605 -0.876386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390122 0.000000 3 C 2.412959 2.779681 0.000000 4 C 1.401954 2.416178 1.390645 0.000000 5 H 1.088725 2.154431 3.399783 2.161859 0.000000 6 H 2.148380 1.089465 3.869142 3.402315 2.476359 7 H 3.400310 3.869337 1.089656 2.149031 4.299277 8 H 2.162603 3.402022 2.155888 1.087847 2.490009 9 O 5.128300 4.299312 3.740273 4.904721 6.194299 10 S 5.339329 4.190257 4.629718 5.521664 6.305887 11 O 6.276244 4.982680 5.934745 6.682993 7.136486 12 C 2.806775 2.421697 1.409119 2.436208 3.895497 13 C 2.442476 1.413753 2.430547 2.819700 3.428232 14 C 4.303200 3.830454 2.472462 3.770834 5.391684 15 H 4.794617 4.462307 2.788974 4.109429 5.859509 16 H 4.794607 4.461558 2.790116 4.110214 5.859502 17 C 3.761075 2.463729 3.825718 4.299379 4.618137 18 H 4.063449 2.738533 4.454591 4.770314 4.790817 19 H 4.064229 2.739740 4.453778 4.770243 4.792016 6 7 8 9 10 6 H 0.000000 7 H 4.958798 0.000000 8 H 4.300006 2.479235 0.000000 9 O 4.948141 4.055651 5.862219 0.000000 10 S 4.503367 5.212941 6.577236 1.568014 0.000000 11 O 4.999969 6.596798 7.763161 2.961727 1.434752 12 C 3.407041 2.163951 3.422679 2.469850 3.222719 13 C 2.165574 3.414313 3.907547 2.886475 2.896862 14 C 4.717825 2.641373 4.628327 1.428244 2.788302 15 H 5.375781 2.690916 4.845947 2.021230 3.422375 16 H 5.374673 2.693035 4.847135 2.021918 3.421763 17 C 2.635012 4.713089 5.386940 2.654467 1.874142 18 H 2.625327 5.376000 5.833344 3.385795 2.425599 19 H 2.627599 5.374815 5.833257 3.385068 2.426158 11 12 13 14 15 11 O 0.000000 12 C 4.529899 0.000000 13 C 3.902212 1.400880 0.000000 14 C 4.222712 1.499182 2.558921 0.000000 15 H 4.818156 2.163865 3.283818 1.109297 0.000000 16 H 4.813004 2.163812 3.282771 1.109267 1.806795 17 C 2.521958 2.555049 1.482687 3.080487 3.831762 18 H 2.675318 3.285808 2.136084 3.860516 4.403431 19 H 2.669681 3.284749 2.136074 3.858606 4.747229 16 17 18 19 16 H 0.000000 17 C 3.829790 0.000000 18 H 4.747121 1.108164 0.000000 19 H 4.398588 1.108182 1.752712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976294 -1.130947 -0.000319 2 6 0 1.650847 -1.550027 -0.000841 3 6 0 2.239199 1.166673 0.001245 4 6 0 3.275035 0.238807 0.000743 5 1 0 3.782476 -1.862653 -0.000714 6 1 0 1.423318 -2.615468 -0.001625 7 1 0 2.470402 2.231518 0.002085 8 1 0 4.311047 0.570606 0.001185 9 8 0 -1.494955 1.380503 -0.001803 10 16 0 -2.241531 0.001629 -0.003299 11 8 0 -3.297863 -0.969239 0.006234 12 6 0 0.893076 0.750058 0.000706 13 6 0 0.588440 -0.617296 -0.000332 14 6 0 -0.141103 1.835425 0.001431 15 1 0 -0.052844 2.474878 -0.900706 16 1 0 -0.054989 2.471553 0.906085 17 6 0 -0.784497 -1.177121 -0.000713 18 1 0 -0.927543 -1.840736 -0.876602 19 1 0 -0.928581 -1.839307 0.876109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3708109 0.6603840 0.5199055 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 337.8086602020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000234 Ang= -0.03 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) = -0.448488988923E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9987 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 -0.000505361 0.000170288 0.000000007 2 6 0.000218289 -0.000479857 0.000006150 3 6 0.000130154 0.000389989 0.000004062 4 6 -0.000334451 -0.000335215 -0.000000348 5 1 0.000000657 -0.000067318 -0.000000326 6 1 -0.000137888 -0.000043185 -0.000000518 7 1 -0.000108590 0.000029218 0.000000546 8 1 -0.000035603 0.000067230 0.000000058 9 8 -0.000299799 0.002518497 -0.000001287 10 16 0.001520588 -0.002164939 0.000379230 11 8 -0.000248079 0.000180021 -0.000236905 12 6 0.000397995 0.000218710 -0.000004072 13 6 0.000835912 0.000367175 -0.000000623 14 6 -0.001413689 -0.000244379 -0.000133005 15 1 0.000287313 0.000009821 -0.000027948 16 1 0.000273339 0.000006244 0.000029358 17 6 -0.001256481 -0.000700456 -0.000014869 18 1 0.000340697 0.000039205 -0.000090269 19 1 0.000334997 0.000038954 0.000090760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518497 RMS 0.000597030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422062 RMS 0.000302683 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.30D-05 DEPred=-3.05D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6485D-02 Trust test= 1.41D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00770 0.00973 0.01550 0.01650 0.01792 Eigenvalues --- 0.02028 0.02049 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02602 0.03916 0.05242 0.06094 Eigenvalues --- 0.07177 0.10200 0.11606 0.11916 0.12796 Eigenvalues --- 0.14549 0.15984 0.16000 0.16021 0.16085 Eigenvalues --- 0.18326 0.22001 0.22623 0.23167 0.24298 Eigenvalues --- 0.24708 0.25120 0.29932 0.31890 0.32675 Eigenvalues --- 0.32813 0.32839 0.33751 0.33899 0.34857 Eigenvalues --- 0.34915 0.34981 0.35085 0.38049 0.40818 Eigenvalues --- 0.42326 0.44964 0.45994 0.46486 0.64823 Eigenvalues --- 1.03596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.93962918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69406 -0.69406 Iteration 1 RMS(Cart)= 0.00168186 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62695 0.00051 -0.00022 0.00157 0.00135 2.62830 R2 2.64931 -0.00001 -0.00113 0.00063 -0.00050 2.64881 R3 2.05739 0.00004 -0.00016 0.00027 0.00011 2.05750 R4 2.05879 0.00001 -0.00037 0.00014 -0.00023 2.05856 R5 2.67161 0.00060 -0.00192 0.00178 -0.00014 2.67147 R6 2.62794 0.00045 -0.00022 0.00150 0.00128 2.62921 R7 2.05915 0.00005 -0.00009 0.00025 0.00016 2.05931 R8 2.66285 0.00038 -0.00137 0.00145 0.00008 2.66293 R9 2.05573 0.00005 -0.00002 0.00027 0.00025 2.05598 R10 2.96312 0.00242 0.00718 0.00524 0.01242 2.97554 R11 2.69899 0.00050 -0.00098 0.00191 0.00094 2.69993 R12 2.71129 -0.00030 0.00030 -0.00025 0.00005 2.71134 R13 3.54161 0.00045 -0.00284 0.00327 0.00044 3.54205 R14 2.64728 0.00044 -0.00083 0.00145 0.00062 2.64790 R15 2.83304 -0.00014 -0.00122 0.00038 -0.00084 2.83221 R16 2.80187 -0.00007 -0.00120 -0.00016 -0.00136 2.80051 R17 2.09627 -0.00004 0.00023 0.00016 0.00040 2.09666 R18 2.09621 -0.00004 0.00023 0.00015 0.00038 2.09659 R19 2.09413 -0.00005 0.00049 -0.00006 0.00043 2.09456 R20 2.09416 -0.00005 0.00049 -0.00006 0.00043 2.09459 A1 2.09177 0.00001 0.00006 -0.00005 0.00001 2.09178 A2 2.09835 -0.00006 -0.00028 -0.00044 -0.00071 2.09764 A3 2.09307 0.00005 0.00022 0.00048 0.00070 2.09377 A4 2.08742 -0.00018 -0.00043 -0.00095 -0.00138 2.08604 A5 2.11487 0.00006 -0.00033 0.00023 -0.00010 2.11477 A6 2.08090 0.00012 0.00076 0.00072 0.00148 2.08238 A7 2.08746 -0.00014 -0.00030 -0.00078 -0.00108 2.08638 A8 2.11098 0.00008 -0.00019 0.00029 0.00010 2.11108 A9 2.08474 0.00006 0.00049 0.00048 0.00097 2.08572 A10 2.08653 0.00002 -0.00003 -0.00003 -0.00006 2.08647 A11 2.09548 0.00005 0.00022 0.00047 0.00070 2.09617 A12 2.10118 -0.00006 -0.00019 -0.00045 -0.00064 2.10054 A13 2.39121 -0.00069 -0.00305 -0.00271 -0.00575 2.38546 A14 2.81022 -0.00002 -0.00138 -0.00063 -0.00202 2.80821 A15 1.75476 0.00012 0.00052 0.00082 0.00134 1.75609 A16 1.71811 -0.00010 0.00083 -0.00026 0.00055 1.71866 A17 2.09015 -0.00002 -0.00003 -0.00017 -0.00019 2.08996 A18 2.03191 -0.00017 -0.00032 -0.00025 -0.00058 2.03133 A19 2.16113 0.00020 0.00035 0.00042 0.00077 2.16190 A20 2.07208 -0.00014 0.00052 -0.00028 0.00023 2.07231 A21 2.03392 -0.00019 -0.00097 -0.00025 -0.00122 2.03271 A22 2.17718 0.00034 0.00045 0.00054 0.00098 2.17816 A23 2.00788 0.00015 0.00117 0.00128 0.00246 2.01034 A24 1.83091 -0.00028 -0.00037 -0.00183 -0.00221 1.82870 A25 1.83184 -0.00026 -0.00024 -0.00151 -0.00175 1.83009 A26 1.94127 0.00019 -0.00012 0.00109 0.00096 1.94223 A27 1.94123 0.00019 -0.00016 0.00106 0.00090 1.94213 A28 1.90338 -0.00004 -0.00035 -0.00042 -0.00077 1.90261 A29 2.07421 -0.00011 0.00056 -0.00035 0.00020 2.07441 A30 1.84959 -0.00023 0.00011 -0.00170 -0.00159 1.84800 A31 1.85026 -0.00021 0.00024 -0.00147 -0.00123 1.84903 A32 1.92393 0.00032 0.00013 0.00203 0.00217 1.92610 A33 1.92390 0.00029 0.00015 0.00204 0.00219 1.92609 A34 1.82427 -0.00008 -0.00147 -0.00084 -0.00232 1.82195 D1 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D6 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D7 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D8 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D9 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D10 -3.14140 0.00000 -0.00001 0.00001 0.00001 -3.14140 D11 3.14157 0.00000 -0.00001 -0.00005 -0.00006 3.14151 D12 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D13 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D16 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D17 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D18 3.14151 0.00000 -0.00004 -0.00009 -0.00013 3.14138 D19 -3.14156 0.00000 -0.00001 -0.00002 -0.00002 -3.14158 D20 -0.00006 0.00000 -0.00004 -0.00007 -0.00012 -0.00018 D21 3.11610 -0.00017 -0.00378 -0.00854 -0.01230 3.10379 D22 -0.00072 0.00000 0.00005 0.00008 0.00013 -0.00059 D23 0.00262 0.00001 0.00026 0.00057 0.00083 0.00345 D24 2.14134 0.00014 0.00055 0.00140 0.00195 2.14329 D25 -2.13672 -0.00013 -0.00009 -0.00046 -0.00055 -2.13728 D26 -0.00169 -0.00002 -0.00032 -0.00068 -0.00100 -0.00269 D27 -2.17696 -0.00016 -0.00100 -0.00170 -0.00271 -2.17967 D28 2.17411 0.00012 0.00050 0.00055 0.00105 2.17515 D29 -3.13514 0.00004 0.00097 0.00217 0.00316 -3.13198 D30 0.97278 -0.00010 0.00028 0.00115 0.00145 0.97423 D31 -0.95934 0.00017 0.00179 0.00340 0.00521 -0.95413 D32 -0.00002 0.00000 0.00001 0.00004 0.00006 0.00004 D33 3.14137 0.00000 0.00001 0.00000 0.00001 3.14138 D34 -3.14151 0.00000 0.00005 0.00011 0.00016 -3.14135 D35 -0.00012 0.00000 0.00005 0.00006 0.00011 -0.00001 D36 3.13954 -0.00001 -0.00029 -0.00062 -0.00092 3.13861 D37 1.06122 0.00011 -0.00054 0.00005 -0.00049 1.06074 D38 -1.06414 -0.00010 0.00010 -0.00090 -0.00080 -1.06494 D39 -0.00216 -0.00001 -0.00033 -0.00068 -0.00102 -0.00318 D40 -2.08047 0.00010 -0.00058 -0.00001 -0.00059 -2.08105 D41 2.07735 -0.00011 0.00006 -0.00096 -0.00090 2.07645 D42 -3.13963 0.00001 0.00030 0.00063 0.00093 -3.13870 D43 -1.00097 -0.00012 0.00101 -0.00020 0.00082 -1.00015 D44 1.00401 0.00013 -0.00061 0.00113 0.00053 1.00454 D45 0.00216 0.00002 0.00030 0.00067 0.00098 0.00314 D46 2.14081 -0.00012 0.00102 -0.00016 0.00087 2.14168 D47 -2.13739 0.00014 -0.00060 0.00118 0.00058 -2.13681 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.010019 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-2.301461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981565 -1.133852 0.000145 2 6 0 -1.655011 -1.551804 0.000725 3 6 0 -2.246212 1.164654 -0.000687 4 6 0 -3.281655 0.235336 -0.000562 5 1 0 -3.786525 -1.866986 0.000213 6 1 0 -1.427899 -2.617210 0.001219 7 1 0 -2.479609 2.229106 -0.001271 8 1 0 -4.317902 0.566834 -0.001039 9 8 0 1.488660 1.386697 0.003864 10 16 0 2.236086 0.000811 0.005673 11 8 0 3.292668 -0.969761 -0.008952 12 6 0 -0.899603 0.749466 -0.000111 13 6 0 -0.593696 -0.617941 0.000627 14 6 0 0.132483 1.836212 -0.000589 15 1 0 0.043589 2.476395 0.901224 16 1 0 0.046669 2.472509 -0.905403 17 6 0 0.778515 -1.177634 0.001025 18 1 0 0.923400 -1.842752 0.875758 19 1 0 0.925129 -1.839725 -0.875737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390838 0.000000 3 C 2.413271 2.780047 0.000000 4 C 1.401689 2.416577 1.391321 0.000000 5 H 1.088782 2.154691 3.400501 2.162095 0.000000 6 H 2.148076 1.089344 3.869384 3.401975 2.475067 7 H 3.400213 3.869787 1.089740 2.149045 4.299535 8 H 2.162899 3.402884 2.156221 1.087979 2.491153 9 O 5.131870 4.303192 3.741468 4.907295 6.197906 10 S 5.339605 4.189425 4.630936 5.522726 6.305596 11 O 6.276385 4.981806 5.935906 6.683865 7.135830 12 C 2.807392 2.422083 1.409161 2.436903 3.896169 13 C 2.442966 1.413680 2.430730 2.820143 3.428450 14 C 4.303322 3.830639 2.471675 3.770827 5.391873 15 H 4.795559 4.463466 2.788781 4.110086 5.860593 16 H 4.795420 4.462273 2.790393 4.111133 5.860437 17 C 3.760335 2.462123 3.825609 4.299007 4.616795 18 H 4.064233 2.738346 4.456354 4.771674 4.790674 19 H 4.065426 2.740111 4.455267 4.771671 4.792465 6 7 8 9 10 6 H 0.000000 7 H 4.959121 0.000000 8 H 4.300030 2.478401 0.000000 9 O 4.953543 4.056702 5.864158 0.000000 10 S 4.503204 5.215661 6.578388 1.574588 0.000000 11 O 4.999794 6.599393 7.764146 2.967744 1.434779 12 C 3.407874 2.164660 3.423174 2.471817 3.223828 13 C 2.166327 3.415017 3.908120 2.890465 2.896644 14 C 4.718873 2.641474 4.627877 1.428741 2.791753 15 H 5.377741 2.691129 4.845937 2.020130 3.426014 16 H 5.376016 2.694211 4.847571 2.021161 3.425332 17 C 2.634509 4.713942 5.386709 2.660847 1.874372 18 H 2.625493 5.378632 5.834906 3.392500 2.424649 19 H 2.628740 5.377018 5.834895 3.391321 2.425503 11 12 13 14 15 11 O 0.000000 12 C 4.531110 0.000000 13 C 3.902268 1.401206 0.000000 14 C 4.226148 1.498740 2.559336 0.000000 15 H 4.822959 2.164325 3.285137 1.109506 0.000000 16 H 4.815533 2.164223 3.283570 1.109470 1.806633 17 C 2.522752 2.555346 1.481965 3.082309 3.834372 18 H 2.675492 3.287869 2.137195 3.863718 4.407919 19 H 2.667094 3.286378 2.137195 3.860918 4.750116 16 17 18 19 16 H 0.000000 17 C 3.831547 0.000000 18 H 4.750018 1.108392 0.000000 19 H 4.400902 1.108409 1.751499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976109 -1.131963 -0.000424 2 6 0 1.649746 -1.550520 -0.001146 3 6 0 2.239707 1.166206 0.001730 4 6 0 3.275574 0.237361 0.001020 5 1 0 3.781403 -1.864730 -0.000953 6 1 0 1.423119 -2.616029 -0.002213 7 1 0 2.472618 2.230764 0.002887 8 1 0 4.311670 0.569332 0.001610 9 8 0 -1.495265 1.386547 -0.002443 10 16 0 -2.242060 0.000322 -0.004969 11 8 0 -3.298198 -0.970740 0.009191 12 6 0 0.893288 0.750404 0.001015 13 6 0 0.588005 -0.617141 -0.000458 14 6 0 -0.139293 1.836679 0.002166 15 1 0 -0.050754 2.477402 -0.899299 16 1 0 -0.053708 2.472514 0.907325 17 6 0 -0.783950 -1.177460 -0.001072 18 1 0 -0.928593 -1.842160 -0.876164 19 1 0 -0.930203 -1.840103 0.875333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659521 0.6602703 0.5195999 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 337.7195352214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000003 0.000104 Ang= -0.01 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) = -0.448759974782E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9987 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 -0.000056991 0.000062525 0.000000095 2 6 -0.000400449 -0.000131867 0.000009004 3 6 -0.000123584 -0.000014800 0.000005635 4 6 0.000026207 -0.000047220 -0.000000553 5 1 0.000012620 -0.000002892 -0.000000358 6 1 -0.000015459 -0.000039078 -0.000000374 7 1 -0.000005055 -0.000022687 0.000000608 8 1 0.000040294 0.000007439 0.000000161 9 8 -0.000000103 0.000299105 0.000001149 10 16 0.000553922 -0.000230775 0.000569423 11 8 -0.000400421 0.000244746 -0.000358620 12 6 0.000148341 0.000036792 -0.000006707 13 6 0.000367071 0.000296642 -0.000000011 14 6 -0.000374795 -0.000073667 -0.000203552 15 1 0.000140685 -0.000056534 -0.000050168 16 1 0.000120411 -0.000062508 0.000054809 17 6 -0.000319068 -0.000545778 -0.000017940 18 1 0.000147006 0.000140839 -0.000061362 19 1 0.000139369 0.000139720 0.000058761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569423 RMS 0.000200797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456779 RMS 0.000097177 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.71D-05 DEPred=-2.30D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4461D-02 Trust test= 1.18D+00 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00771 0.00969 0.01546 0.01650 0.01791 Eigenvalues --- 0.02027 0.02049 0.02076 0.02129 0.02133 Eigenvalues --- 0.02154 0.02166 0.03904 0.05223 0.06208 Eigenvalues --- 0.07032 0.09143 0.11576 0.11839 0.12804 Eigenvalues --- 0.14762 0.15933 0.16000 0.16016 0.16096 Eigenvalues --- 0.17972 0.22002 0.22504 0.23252 0.24327 Eigenvalues --- 0.24689 0.25033 0.30036 0.32675 0.32813 Eigenvalues --- 0.32831 0.33205 0.33608 0.34429 0.34858 Eigenvalues --- 0.34916 0.34984 0.35093 0.38056 0.40891 Eigenvalues --- 0.42311 0.45249 0.46026 0.46533 0.63057 Eigenvalues --- 1.03667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.26216863D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26236 -0.32497 0.06262 Iteration 1 RMS(Cart)= 0.00103750 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 0.00000 0.00037 -0.00037 0.00000 2.62831 R2 2.64881 -0.00010 -0.00003 -0.00047 -0.00050 2.64831 R3 2.05750 -0.00001 0.00004 -0.00008 -0.00004 2.05746 R4 2.05856 0.00003 -0.00003 0.00002 -0.00001 2.05855 R5 2.67147 0.00045 0.00014 0.00055 0.00069 2.67216 R6 2.62921 -0.00005 0.00035 -0.00048 -0.00013 2.62909 R7 2.05931 -0.00002 0.00005 -0.00013 -0.00008 2.05923 R8 2.66293 0.00010 0.00014 -0.00019 -0.00004 2.66289 R9 2.05598 -0.00004 0.00007 -0.00016 -0.00009 2.05589 R10 2.97554 0.00014 0.00261 -0.00005 0.00257 2.97811 R11 2.69993 -0.00002 0.00033 0.00002 0.00035 2.70028 R12 2.71134 -0.00046 -0.00001 -0.00048 -0.00049 2.71085 R13 3.54205 0.00020 0.00037 0.00139 0.00176 3.54381 R14 2.64790 0.00002 0.00024 -0.00034 -0.00011 2.64779 R15 2.83221 -0.00008 -0.00011 -0.00065 -0.00077 2.83144 R16 2.80051 0.00013 -0.00025 -0.00012 -0.00037 2.80014 R17 2.09666 -0.00008 0.00008 -0.00030 -0.00022 2.09645 R18 2.09659 -0.00009 0.00008 -0.00032 -0.00024 2.09636 R19 2.09456 -0.00011 0.00007 -0.00043 -0.00036 2.09420 R20 2.09459 -0.00011 0.00007 -0.00042 -0.00035 2.09424 A1 2.09178 0.00000 0.00000 -0.00008 -0.00008 2.09170 A2 2.09764 -0.00001 -0.00016 -0.00004 -0.00020 2.09744 A3 2.09377 0.00001 0.00016 0.00012 0.00028 2.09405 A4 2.08604 -0.00004 -0.00032 -0.00016 -0.00049 2.08556 A5 2.11477 0.00004 0.00000 0.00024 0.00025 2.11501 A6 2.08238 0.00000 0.00032 -0.00008 0.00024 2.08261 A7 2.08638 -0.00005 -0.00026 -0.00011 -0.00037 2.08602 A8 2.11108 0.00007 0.00004 0.00022 0.00026 2.11134 A9 2.08572 -0.00003 0.00021 -0.00011 0.00011 2.08582 A10 2.08647 0.00004 -0.00001 0.00000 -0.00001 2.08646 A11 2.09617 0.00000 0.00016 0.00013 0.00029 2.09646 A12 2.10054 -0.00004 -0.00015 -0.00013 -0.00028 2.10026 A13 2.38546 -0.00014 -0.00123 -0.00049 -0.00172 2.38374 A14 2.80821 0.00007 -0.00040 0.00031 -0.00011 2.80809 A15 1.75609 0.00008 0.00030 0.00026 0.00055 1.75665 A16 1.71866 -0.00015 0.00007 -0.00069 -0.00063 1.71803 A17 2.08996 0.00000 -0.00005 0.00007 0.00003 2.08999 A18 2.03133 -0.00005 -0.00012 -0.00040 -0.00052 2.03081 A19 2.16190 0.00005 0.00017 0.00032 0.00049 2.16239 A20 2.07231 -0.00015 0.00001 -0.00046 -0.00045 2.07187 A21 2.03271 0.00016 -0.00023 0.00033 0.00010 2.03281 A22 2.17816 -0.00001 0.00022 0.00013 0.00034 2.17851 A23 2.01034 0.00012 0.00054 0.00032 0.00086 2.01120 A24 1.82870 -0.00015 -0.00055 -0.00118 -0.00173 1.82697 A25 1.83009 -0.00012 -0.00044 -0.00082 -0.00125 1.82884 A26 1.94223 0.00006 0.00026 0.00059 0.00085 1.94308 A27 1.94213 0.00006 0.00025 0.00057 0.00082 1.94294 A28 1.90261 0.00001 -0.00017 0.00038 0.00021 1.90282 A29 2.07441 -0.00008 0.00000 -0.00054 -0.00054 2.07387 A30 1.84800 -0.00013 -0.00043 -0.00132 -0.00175 1.84626 A31 1.84903 -0.00010 -0.00034 -0.00106 -0.00141 1.84762 A32 1.92610 0.00016 0.00056 0.00112 0.00167 1.92778 A33 1.92609 0.00013 0.00056 0.00112 0.00168 1.92777 A34 1.82195 0.00002 -0.00048 0.00072 0.00024 1.82219 D1 -3.14154 0.00000 0.00000 0.00001 0.00002 -3.14152 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D4 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D5 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D7 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D8 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D9 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 D10 -3.14140 0.00000 0.00000 0.00003 0.00004 -3.14136 D11 3.14151 0.00000 -0.00001 -0.00003 -0.00005 3.14146 D12 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D13 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D16 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14156 D17 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 D18 3.14138 0.00000 -0.00003 -0.00007 -0.00010 3.14128 D19 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D20 -0.00018 0.00000 -0.00003 -0.00007 -0.00009 -0.00027 D21 3.10379 -0.00027 -0.00289 -0.01007 -0.01296 3.09084 D22 -0.00059 0.00001 0.00003 0.00007 0.00010 -0.00049 D23 0.00345 0.00002 0.00019 0.00066 0.00086 0.00431 D24 2.14329 0.00006 0.00046 0.00074 0.00120 2.14450 D25 -2.13728 -0.00004 -0.00014 0.00034 0.00021 -2.13707 D26 -0.00269 -0.00002 -0.00023 -0.00078 -0.00101 -0.00370 D27 -2.17967 -0.00007 -0.00062 -0.00075 -0.00137 -2.18104 D28 2.17515 0.00000 0.00023 -0.00057 -0.00035 2.17481 D29 -3.13198 0.00006 0.00074 0.00257 0.00331 -3.12867 D30 0.97423 0.00002 0.00035 0.00259 0.00295 0.97718 D31 -0.95413 0.00009 0.00120 0.00277 0.00397 -0.95016 D32 0.00004 0.00000 0.00001 0.00003 0.00004 0.00008 D33 3.14138 0.00000 0.00000 -0.00003 -0.00003 3.14135 D34 -3.14135 0.00001 0.00004 0.00009 0.00013 -3.14122 D35 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00005 D36 3.13861 -0.00002 -0.00022 -0.00070 -0.00091 3.13770 D37 1.06074 0.00005 -0.00008 0.00018 0.00010 1.06084 D38 -1.06494 -0.00005 -0.00022 -0.00111 -0.00133 -1.06628 D39 -0.00318 -0.00002 -0.00024 -0.00076 -0.00100 -0.00417 D40 -2.08105 0.00005 -0.00010 0.00012 0.00002 -2.08103 D41 2.07645 -0.00005 -0.00024 -0.00117 -0.00142 2.07504 D42 -3.13870 0.00002 0.00022 0.00073 0.00095 -3.13775 D43 -1.00015 -0.00009 0.00012 -0.00053 -0.00041 -1.00057 D44 1.00454 0.00010 0.00019 0.00164 0.00183 1.00637 D45 0.00314 0.00002 0.00023 0.00080 0.00103 0.00416 D46 2.14168 -0.00008 0.00014 -0.00047 -0.00034 2.14134 D47 -2.13681 0.00011 0.00021 0.00170 0.00191 -2.13490 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005632 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-4.112079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982075 -1.133654 0.000148 2 6 0 -1.655600 -1.551864 0.000911 3 6 0 -2.246074 1.164334 -0.000775 4 6 0 -3.281731 0.235358 -0.000686 5 1 0 -3.787013 -1.866779 0.000162 6 1 0 -1.429214 -2.617419 0.001486 7 1 0 -2.479549 2.228726 -0.001473 8 1 0 -4.317743 0.567428 -0.001301 9 8 0 1.488731 1.388351 0.005189 10 16 0 2.236302 0.001001 0.007731 11 8 0 3.292255 -0.969782 -0.011933 12 6 0 -0.899497 0.749121 -0.000027 13 6 0 -0.593598 -0.618229 0.000876 14 6 0 0.131774 1.836083 -0.000621 15 1 0 0.043301 2.476774 0.900733 16 1 0 0.047292 2.471779 -0.905828 17 6 0 0.778242 -1.178314 0.001424 18 1 0 0.924672 -1.843336 0.875733 19 1 0 0.927046 -1.839225 -0.875625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390840 0.000000 3 C 2.412975 2.779640 0.000000 4 C 1.401424 2.416293 1.391252 0.000000 5 H 1.088759 2.154552 3.400315 2.162011 0.000000 6 H 2.147775 1.089338 3.868970 3.401495 2.474405 7 H 3.399726 3.869336 1.089698 2.148723 4.299142 8 H 2.162798 3.402707 2.155947 1.087930 2.491394 9 O 5.133093 4.304846 3.741522 4.907824 6.199143 10 S 5.340314 4.190267 4.630886 5.523014 6.306265 11 O 6.276481 4.981992 5.935290 6.683546 7.135880 12 C 2.807485 2.422029 1.409139 2.437005 3.896239 13 C 2.443458 1.414045 2.430681 2.820403 3.428816 14 C 4.302952 3.830522 2.470912 3.770191 5.391482 15 H 4.795743 4.463841 2.788629 4.110029 5.860784 16 H 4.795520 4.462255 2.790710 4.111357 5.860529 17 C 3.760583 2.462342 3.825506 4.299053 4.616876 18 H 4.066076 2.740086 4.457351 4.773145 4.792406 19 H 4.067682 2.742435 4.455942 4.773177 4.794801 6 7 8 9 10 6 H 0.000000 7 H 4.958663 0.000000 8 H 4.299635 2.477673 0.000000 9 O 4.955866 4.056294 5.864222 0.000000 10 S 4.504683 5.215563 6.578482 1.575947 0.000000 11 O 5.000715 6.598810 7.763710 2.968802 1.434519 12 C 3.407961 2.164670 3.423071 2.472302 3.223814 13 C 2.166799 3.414962 3.908330 2.891794 2.896865 14 C 4.719150 2.640677 4.626844 1.428927 2.792246 15 H 5.378453 2.690776 4.845407 2.018894 3.425808 16 H 5.376172 2.694784 4.847500 2.020276 3.425069 17 C 2.635125 4.713930 5.386714 2.663190 1.875303 18 H 2.627602 5.379582 5.836428 3.394084 2.423918 19 H 2.631895 5.377477 5.836457 3.392428 2.425057 11 12 13 14 15 11 O 0.000000 12 C 4.530514 0.000000 13 C 3.901744 1.401150 0.000000 14 C 4.226305 1.498335 2.559260 0.000000 15 H 4.823631 2.164491 3.285487 1.109392 0.000000 16 H 4.813853 2.164356 3.283443 1.109345 1.806572 17 C 2.522682 2.555351 1.481770 3.082940 3.835175 18 H 2.675162 3.288675 2.138085 3.864558 4.409172 19 H 2.663852 3.286711 2.138094 3.860826 4.750190 16 17 18 19 16 H 0.000000 17 C 3.831524 0.000000 18 H 4.750155 1.108202 0.000000 19 H 4.399958 1.108224 1.751365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976654 -1.131498 -0.000536 2 6 0 1.650417 -1.550463 -0.001494 3 6 0 2.239343 1.166069 0.002275 4 6 0 3.275530 0.237684 0.001347 5 1 0 3.782010 -1.864164 -0.001211 6 1 0 1.424638 -2.616146 -0.002887 7 1 0 2.472212 2.230593 0.003789 8 1 0 4.311352 0.570344 0.002119 9 8 0 -1.495589 1.387962 -0.003134 10 16 0 -2.242369 0.000188 -0.006693 11 8 0 -3.297767 -0.971212 0.012311 12 6 0 0.893003 0.750089 0.001336 13 6 0 0.587884 -0.617433 -0.000615 14 6 0 -0.138887 1.836463 0.002892 15 1 0 -0.050871 2.477915 -0.897965 16 1 0 -0.054675 2.471492 0.908592 17 6 0 -0.783637 -1.178300 -0.001465 18 1 0 -0.929778 -1.842715 -0.876284 19 1 0 -0.931975 -1.839987 0.875077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3651428 0.6602241 0.5195338 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 337.7046394999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000003 -0.000041 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) = -0.448826811926E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9987 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 0.000051161 -0.000156326 0.000000057 2 6 -0.000178884 -0.000015726 0.000012541 3 6 -0.000166485 0.000044132 0.000007657 4 6 -0.000051673 0.000142723 -0.000000664 5 1 -0.000012263 -0.000007345 -0.000000350 6 1 0.000048132 -0.000019205 -0.000000353 7 1 0.000012960 0.000020268 0.000000541 8 1 -0.000007503 -0.000000555 0.000000052 9 8 0.000112120 -0.000313216 0.000005350 10 16 0.000089078 0.000200696 0.000764947 11 8 -0.000216804 0.000140598 -0.000485647 12 6 0.000082827 -0.000052315 -0.000009766 13 6 0.000069450 -0.000035823 -0.000000887 14 6 0.000144664 0.000048420 -0.000274349 15 1 0.000001842 0.000001432 0.000012307 16 1 -0.000024940 -0.000007735 -0.000006573 17 6 0.000062114 -0.000159248 -0.000019935 18 1 -0.000002675 0.000085485 -0.000014272 19 1 -0.000013121 0.000083740 0.000009344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764947 RMS 0.000152296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355951 RMS 0.000068030 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.68D-06 DEPred=-4.11D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8239D-02 Trust test= 1.63D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00533 0.00771 0.00997 0.01561 0.01651 Eigenvalues --- 0.01795 0.02028 0.02049 0.02076 0.02129 Eigenvalues --- 0.02133 0.02165 0.03896 0.05211 0.05856 Eigenvalues --- 0.07167 0.09722 0.11548 0.11887 0.12807 Eigenvalues --- 0.15821 0.16000 0.16001 0.16033 0.16438 Eigenvalues --- 0.20910 0.22003 0.22836 0.24167 0.24266 Eigenvalues --- 0.24687 0.25326 0.30231 0.32674 0.32813 Eigenvalues --- 0.32832 0.33257 0.34143 0.34853 0.34914 Eigenvalues --- 0.34984 0.35079 0.37943 0.38538 0.40882 Eigenvalues --- 0.43897 0.45900 0.46378 0.54698 0.62378 Eigenvalues --- 1.02201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.04044503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67543 -0.34553 -0.38462 0.05472 Iteration 1 RMS(Cart)= 0.00264430 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00002540 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62831 0.00000 0.00047 -0.00034 0.00013 2.62844 R2 2.64831 0.00017 -0.00041 -0.00014 -0.00056 2.64775 R3 2.05746 0.00001 0.00002 -0.00005 -0.00003 2.05743 R4 2.05855 0.00003 -0.00005 0.00004 -0.00001 2.05854 R5 2.67216 0.00012 0.00057 0.00047 0.00104 2.67320 R6 2.62909 0.00003 0.00035 -0.00034 0.00001 2.62909 R7 2.05923 0.00002 0.00000 -0.00006 -0.00005 2.05918 R8 2.66289 0.00018 0.00011 0.00013 0.00023 2.66312 R9 2.05589 0.00001 0.00002 -0.00011 -0.00009 2.05580 R10 2.97811 -0.00034 0.00527 0.00067 0.00594 2.98405 R11 2.70028 -0.00002 0.00062 -0.00007 0.00056 2.70084 R12 2.71085 -0.00025 -0.00034 -0.00069 -0.00103 2.70982 R13 3.54381 0.00003 0.00156 0.00124 0.00281 3.54662 R14 2.64779 0.00003 0.00020 -0.00033 -0.00015 2.64764 R15 2.83144 0.00010 -0.00070 -0.00052 -0.00123 2.83021 R16 2.80014 0.00004 -0.00060 -0.00029 -0.00090 2.79924 R17 2.09645 0.00001 -0.00003 -0.00018 -0.00021 2.09623 R18 2.09636 0.00000 -0.00005 -0.00023 -0.00028 2.09608 R19 2.09420 -0.00006 -0.00014 -0.00055 -0.00069 2.09351 R20 2.09424 -0.00006 -0.00013 -0.00053 -0.00066 2.09358 A1 2.09170 0.00000 -0.00006 -0.00008 -0.00013 2.09157 A2 2.09744 0.00000 -0.00035 -0.00007 -0.00042 2.09702 A3 2.09405 0.00000 0.00040 0.00014 0.00055 2.09460 A4 2.08556 0.00003 -0.00075 0.00004 -0.00071 2.08484 A5 2.11501 0.00002 0.00016 0.00029 0.00045 2.11546 A6 2.08261 -0.00006 0.00059 -0.00032 0.00027 2.08288 A7 2.08602 0.00002 -0.00058 -0.00004 -0.00062 2.08539 A8 2.11134 -0.00001 0.00023 0.00015 0.00037 2.11172 A9 2.08582 -0.00001 0.00035 -0.00011 0.00025 2.08607 A10 2.08646 -0.00001 -0.00002 -0.00005 -0.00008 2.08638 A11 2.09646 0.00000 0.00041 0.00017 0.00058 2.09704 A12 2.10026 0.00001 -0.00039 -0.00012 -0.00050 2.09976 A13 2.38374 0.00004 -0.00282 -0.00096 -0.00373 2.38001 A14 2.80809 0.00002 -0.00063 0.00002 -0.00073 2.80737 A15 1.75665 0.00003 0.00077 0.00036 0.00108 1.75773 A16 1.71803 -0.00005 -0.00031 -0.00081 -0.00123 1.71680 A17 2.08999 0.00000 -0.00004 0.00008 0.00004 2.09003 A18 2.03081 0.00003 -0.00051 -0.00039 -0.00089 2.02992 A19 2.16239 -0.00003 0.00056 0.00030 0.00085 2.16323 A20 2.07187 -0.00001 -0.00026 -0.00039 -0.00066 2.07121 A21 2.03281 0.00008 -0.00026 0.00033 0.00008 2.03289 A22 2.17851 -0.00008 0.00052 0.00006 0.00058 2.17909 A23 2.01120 0.00002 0.00130 0.00059 0.00189 2.01309 A24 1.82697 -0.00002 -0.00187 -0.00146 -0.00333 1.82365 A25 1.82884 0.00002 -0.00141 -0.00050 -0.00191 1.82693 A26 1.94308 -0.00001 0.00090 0.00047 0.00137 1.94445 A27 1.94294 -0.00002 0.00086 0.00041 0.00127 1.94422 A28 1.90282 0.00001 -0.00009 0.00035 0.00025 1.90307 A29 2.07387 0.00002 -0.00034 -0.00037 -0.00069 2.07319 A30 1.84626 -0.00004 -0.00171 -0.00173 -0.00345 1.84280 A31 1.84762 0.00000 -0.00137 -0.00106 -0.00244 1.84518 A32 1.92778 0.00001 0.00184 0.00106 0.00289 1.93067 A33 1.92777 -0.00003 0.00185 0.00106 0.00289 1.93066 A34 1.82219 0.00004 -0.00049 0.00111 0.00060 1.82279 D1 -3.14152 0.00000 0.00002 0.00004 0.00006 -3.14146 D2 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D3 0.00004 0.00000 0.00001 0.00002 0.00003 0.00006 D4 3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14154 D5 0.00003 0.00000 0.00002 0.00002 0.00004 0.00007 D6 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D7 -3.14153 0.00000 0.00003 0.00005 0.00008 -3.14145 D8 0.00002 0.00000 0.00002 0.00002 0.00004 0.00006 D9 -0.00007 0.00000 -0.00004 -0.00005 -0.00009 -0.00015 D10 -3.14136 0.00000 0.00003 0.00010 0.00013 -3.14123 D11 3.14146 0.00000 -0.00005 -0.00008 -0.00013 3.14133 D12 0.00017 0.00000 0.00001 0.00007 0.00008 0.00025 D13 3.14154 0.00000 -0.00002 -0.00003 -0.00004 3.14150 D14 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D15 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D16 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D17 -0.00005 0.00000 -0.00003 -0.00004 -0.00006 -0.00011 D18 3.14128 0.00000 -0.00011 -0.00016 -0.00027 3.14101 D19 3.14159 0.00000 -0.00002 -0.00002 -0.00003 3.14155 D20 -0.00027 0.00000 -0.00010 -0.00015 -0.00025 -0.00052 D21 3.09084 -0.00036 -0.01251 -0.02621 -0.03870 3.05213 D22 -0.00049 0.00001 0.00011 0.00003 0.00014 -0.00035 D23 0.00431 0.00002 0.00083 0.00184 0.00267 0.00698 D24 2.14450 0.00000 0.00141 0.00174 0.00314 2.14764 D25 -2.13707 0.00002 -0.00003 0.00132 0.00129 -2.13578 D26 -0.00370 -0.00003 -0.00099 -0.00193 -0.00292 -0.00662 D27 -2.18104 -0.00003 -0.00174 -0.00160 -0.00334 -2.18439 D28 2.17481 -0.00006 0.00007 -0.00169 -0.00163 2.17318 D29 -3.12867 0.00009 0.00320 0.00674 0.00996 -3.11870 D30 0.97718 0.00009 0.00245 0.00707 0.00954 0.98672 D31 -0.95016 0.00006 0.00426 0.00698 0.01126 -0.93890 D32 0.00008 0.00000 0.00005 0.00006 0.00011 0.00019 D33 3.14135 0.00000 -0.00002 -0.00010 -0.00012 3.14123 D34 -3.14122 0.00001 0.00014 0.00020 0.00034 -3.14088 D35 0.00005 0.00000 0.00007 0.00004 0.00010 0.00015 D36 3.13770 -0.00002 -0.00090 -0.00184 -0.00274 3.13496 D37 1.06084 0.00000 -0.00005 -0.00070 -0.00075 1.06009 D38 -1.06628 0.00001 -0.00117 -0.00177 -0.00294 -1.06922 D39 -0.00417 -0.00003 -0.00098 -0.00197 -0.00296 -0.00713 D40 -2.08103 -0.00001 -0.00014 -0.00083 -0.00097 -2.08201 D41 2.07504 0.00001 -0.00126 -0.00190 -0.00316 2.07187 D42 -3.13775 0.00002 0.00093 0.00190 0.00282 -3.13492 D43 -1.00057 -0.00001 -0.00009 0.00014 0.00005 -1.00052 D44 1.00637 0.00003 0.00146 0.00273 0.00419 1.01057 D45 0.00416 0.00003 0.00099 0.00206 0.00305 0.00722 D46 2.14134 0.00000 -0.00002 0.00030 0.00028 2.14162 D47 -2.13490 0.00004 0.00153 0.00289 0.00442 -2.13048 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.017067 0.001800 NO RMS Displacement 0.002647 0.001200 NO Predicted change in Energy=-9.409838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982900 -1.133447 0.000161 2 6 0 -1.656460 -1.551992 0.001492 3 6 0 -2.245915 1.163906 -0.001070 4 6 0 -3.281988 0.235388 -0.001087 5 1 0 -3.787696 -1.866705 0.000026 6 1 0 -1.431087 -2.617756 0.002334 7 1 0 -2.479573 2.228230 -0.002133 8 1 0 -4.317642 0.568423 -0.002137 9 8 0 1.489112 1.391770 0.009223 10 16 0 2.236761 0.000895 0.013835 11 8 0 3.291107 -0.970407 -0.020964 12 6 0 -0.899250 0.748562 0.000217 13 6 0 -0.593405 -0.618718 0.001635 14 6 0 0.130683 1.835896 -0.000680 15 1 0 0.042158 2.478215 0.899369 16 1 0 0.048931 2.469928 -0.907122 17 6 0 0.777655 -1.179454 0.002623 18 1 0 0.926385 -1.844853 0.875795 19 1 0 0.930646 -1.837528 -0.875396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390909 0.000000 3 C 2.412670 2.779131 0.000000 4 C 1.401129 2.416005 1.391256 0.000000 5 H 1.088744 2.154348 3.400249 2.162068 0.000000 6 H 2.147394 1.089333 3.868452 3.400923 2.473396 7 H 3.399149 3.868799 1.089670 2.148322 4.298800 8 H 2.162845 3.402655 2.155609 1.087884 2.492126 9 O 5.135728 4.308181 3.741986 4.909249 6.201810 10 S 5.341515 4.191512 4.631112 5.523749 6.307313 11 O 6.276161 4.981683 5.934165 6.682808 7.135352 12 C 2.807767 2.421966 1.409263 2.437374 3.896504 13 C 2.444307 1.414598 2.430750 2.820990 3.429427 14 C 4.302487 3.830362 2.469776 3.769344 5.391006 15 H 4.796212 4.464757 2.788096 4.109871 5.861307 16 H 4.795776 4.462038 2.791584 4.112066 5.860803 17 C 3.760837 2.462458 3.825353 4.299127 4.616790 18 H 4.068826 2.742492 4.459262 4.775640 4.794790 19 H 4.071631 2.746558 4.456860 4.775739 4.798955 6 7 8 9 10 6 H 0.000000 7 H 4.958116 0.000000 8 H 4.299296 2.476582 0.000000 9 O 4.960233 4.055891 5.864847 0.000000 10 S 4.506725 5.215849 6.578946 1.579093 0.000000 11 O 5.001343 6.597907 7.762823 2.971191 1.433975 12 C 3.408071 2.164912 3.423136 2.473474 3.223934 13 C 2.167456 3.415077 3.908869 2.894650 2.897224 14 C 4.719550 2.639577 4.625374 1.429222 2.793385 15 H 5.379967 2.689670 4.844365 2.016531 3.426013 16 H 5.376067 2.696433 4.847853 2.018969 3.425038 17 C 2.635764 4.714007 5.386756 2.667847 1.876790 18 H 2.630207 5.381572 5.839048 3.397549 2.422157 19 H 2.637603 5.377971 5.839153 3.394526 2.424142 11 12 13 14 15 11 O 0.000000 12 C 4.529282 0.000000 13 C 3.900466 1.401069 0.000000 14 C 4.226585 1.497684 2.559187 0.000000 15 H 4.826559 2.164814 3.286466 1.109279 0.000000 16 H 4.809666 2.164581 3.283012 1.109196 1.806522 17 C 2.522242 2.555241 1.481294 3.083977 3.837141 18 H 2.675957 3.290195 2.139469 3.866428 4.412633 19 H 2.655886 3.286804 2.139490 3.859937 4.750246 16 17 18 19 16 H 0.000000 17 C 3.831013 0.000000 18 H 4.750374 1.107839 0.000000 19 H 4.396886 1.107875 1.751212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977477 -1.130942 -0.000877 2 6 0 1.651331 -1.550419 -0.002580 3 6 0 2.238875 1.165887 0.003953 4 6 0 3.275601 0.238099 0.002372 5 1 0 3.782788 -1.863633 -0.002001 6 1 0 1.426709 -2.616339 -0.004981 7 1 0 2.471783 2.230372 0.006572 8 1 0 4.311020 0.571861 0.003722 9 8 0 -1.496314 1.391136 -0.005271 10 16 0 -2.242984 -0.000258 -0.011830 11 8 0 -3.296640 -0.972353 0.021713 12 6 0 0.892502 0.749596 0.002303 13 6 0 0.587619 -0.617894 -0.001112 14 6 0 -0.138196 1.836202 0.005036 15 1 0 -0.050299 2.479936 -0.894063 16 1 0 -0.056713 2.468928 0.912415 17 6 0 -0.783045 -1.179594 -0.002677 18 1 0 -0.931478 -1.843784 -0.876820 19 1 0 -0.935402 -1.839096 0.874381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630786 0.6601573 0.5194022 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 337.6704639044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000009 -0.000065 Ang= -0.01 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) = -0.448958256105E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9987 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 0.000262009 -0.000413805 0.000000073 2 6 0.000070622 0.000184569 0.000022307 3 6 -0.000202125 0.000013986 0.000013571 4 6 -0.000048164 0.000412736 -0.000000985 5 1 -0.000046044 0.000009208 -0.000000355 6 1 0.000133924 0.000009889 -0.000000207 7 1 0.000058414 0.000055561 0.000000503 8 1 -0.000056751 -0.000031997 -0.000000213 9 8 0.000348857 -0.001593219 0.000010411 10 16 -0.000869941 0.001223543 0.001362579 11 8 0.000193374 -0.000083275 -0.000873181 12 6 -0.000135962 -0.000169757 -0.000017383 13 6 -0.000498151 -0.000480645 -0.000003153 14 6 0.001038308 0.000280973 -0.000482342 15 1 -0.000230520 0.000083745 0.000098354 16 1 -0.000276219 0.000065057 -0.000090285 17 6 0.000798314 0.000524145 -0.000027564 18 1 -0.000260824 -0.000043005 0.000083441 19 1 -0.000279122 -0.000047709 -0.000095570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593219 RMS 0.000444373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397943 RMS 0.000201484 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.31D-05 DEPred=-9.41D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 8.4853D-01 1.3669D-01 Trust test= 1.40D+00 RLast= 4.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00771 0.00987 0.01559 0.01652 Eigenvalues --- 0.01795 0.02028 0.02049 0.02076 0.02129 Eigenvalues --- 0.02134 0.02165 0.03900 0.05202 0.05833 Eigenvalues --- 0.07185 0.10042 0.11538 0.11903 0.12814 Eigenvalues --- 0.15915 0.16000 0.16022 0.16073 0.16633 Eigenvalues --- 0.21451 0.22005 0.22969 0.23718 0.24413 Eigenvalues --- 0.24725 0.27170 0.30354 0.32674 0.32781 Eigenvalues --- 0.32813 0.32963 0.34202 0.34863 0.34918 Eigenvalues --- 0.34993 0.35106 0.38034 0.40833 0.41403 Eigenvalues --- 0.43771 0.45954 0.46521 0.60636 0.89534 Eigenvalues --- 1.31798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.11219658D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.70003 8.22018 -4.09790 -0.61784 0.19560 Iteration 1 RMS(Cart)= 0.00462983 RMS(Int)= 0.00009751 Iteration 2 RMS(Cart)= 0.00009089 RMS(Int)= 0.00006268 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 -0.00009 0.00018 -0.00016 0.00002 2.62846 R2 2.64775 0.00045 -0.00009 0.00079 0.00070 2.64845 R3 2.05743 0.00003 0.00001 0.00006 0.00007 2.05750 R4 2.05854 0.00002 0.00001 0.00003 0.00003 2.05857 R5 2.67320 -0.00037 -0.00026 -0.00036 -0.00062 2.67258 R6 2.62909 0.00002 -0.00001 0.00020 0.00019 2.62929 R7 2.05918 0.00004 -0.00008 0.00018 0.00010 2.05928 R8 2.66312 0.00013 -0.00064 0.00085 0.00021 2.66333 R9 2.05580 0.00004 0.00001 0.00009 0.00010 2.05591 R10 2.98405 -0.00140 -0.00717 0.00024 -0.00689 2.97716 R11 2.70084 -0.00007 0.00019 -0.00033 -0.00013 2.70070 R12 2.70982 0.00022 0.00152 -0.00084 0.00068 2.71050 R13 3.54662 -0.00023 -0.00146 -0.00041 -0.00183 3.54479 R14 2.64764 -0.00003 0.00057 -0.00031 0.00022 2.64786 R15 2.83021 0.00035 0.00108 -0.00009 0.00095 2.83116 R16 2.79924 -0.00001 0.00143 -0.00083 0.00060 2.79984 R17 2.09623 0.00015 -0.00008 0.00000 -0.00008 2.09616 R18 2.09608 0.00013 0.00007 -0.00001 0.00006 2.09614 R19 2.09351 0.00006 0.00097 -0.00073 0.00023 2.09374 R20 2.09358 0.00007 0.00090 -0.00074 0.00016 2.09374 A1 2.09157 0.00000 0.00011 -0.00002 0.00009 2.09165 A2 2.09702 0.00004 0.00041 -0.00018 0.00023 2.09725 A3 2.09460 -0.00004 -0.00051 0.00020 -0.00032 2.09428 A4 2.08484 0.00015 -0.00003 0.00061 0.00058 2.08543 A5 2.11546 -0.00003 -0.00048 0.00033 -0.00015 2.11531 A6 2.08288 -0.00012 0.00050 -0.00094 -0.00043 2.08245 A7 2.08539 0.00013 0.00027 0.00018 0.00045 2.08584 A8 2.11172 -0.00011 -0.00010 -0.00016 -0.00027 2.11145 A9 2.08607 -0.00001 -0.00016 -0.00002 -0.00018 2.08589 A10 2.08638 -0.00005 0.00022 -0.00026 -0.00005 2.08634 A11 2.09704 -0.00003 -0.00058 0.00027 -0.00030 2.09674 A12 2.09976 0.00007 0.00036 -0.00001 0.00035 2.10011 A13 2.38001 0.00042 0.00449 -0.00070 0.00390 2.38391 A14 2.80737 -0.00015 0.00172 0.00108 0.00242 2.80979 A15 1.75773 -0.00006 -0.00106 0.00021 -0.00102 1.75670 A16 1.71680 0.00019 0.00172 -0.00148 -0.00014 1.71666 A17 2.09003 0.00000 -0.00011 0.00014 0.00004 2.09007 A18 2.02992 0.00016 0.00080 -0.00004 0.00079 2.03071 A19 2.16323 -0.00016 -0.00069 -0.00010 -0.00083 2.16240 A20 2.07121 0.00019 0.00037 -0.00004 0.00033 2.07154 A21 2.03289 0.00002 -0.00006 0.00006 0.00001 2.03290 A22 2.17909 -0.00021 -0.00031 -0.00002 -0.00034 2.17874 A23 2.01309 -0.00014 -0.00239 0.00043 -0.00197 2.01112 A24 1.82365 0.00020 0.00367 -0.00059 0.00307 1.82672 A25 1.82693 0.00028 0.00072 -0.00030 0.00044 1.82737 A26 1.94445 -0.00015 -0.00079 0.00006 -0.00074 1.94372 A27 1.94422 -0.00016 -0.00060 0.00006 -0.00054 1.94367 A28 1.90307 0.00001 -0.00023 0.00030 0.00005 1.90312 A29 2.07319 0.00015 0.00004 0.00018 0.00031 2.07350 A30 1.84280 0.00012 0.00419 -0.00123 0.00292 1.84572 A31 1.84518 0.00020 0.00210 -0.00111 0.00098 1.84616 A32 1.93067 -0.00022 -0.00225 0.00038 -0.00189 1.92878 A33 1.93066 -0.00030 -0.00222 0.00034 -0.00194 1.92871 A34 1.82279 0.00007 -0.00172 0.00156 -0.00020 1.82260 D1 -3.14146 0.00000 -0.00012 0.00001 -0.00010 -3.14157 D2 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 D3 0.00006 0.00000 -0.00006 0.00001 -0.00005 0.00002 D4 3.14154 0.00000 0.00005 -0.00001 0.00004 3.14159 D5 0.00007 0.00000 -0.00008 0.00002 -0.00006 0.00002 D6 3.14159 0.00000 -0.00001 0.00002 0.00001 3.14159 D7 -3.14145 0.00000 -0.00014 0.00002 -0.00011 -3.14157 D8 0.00006 0.00000 -0.00007 0.00002 -0.00005 0.00001 D9 -0.00015 -0.00001 0.00015 -0.00003 0.00012 -0.00003 D10 -3.14123 0.00001 -0.00032 0.00002 -0.00028 -3.14151 D11 3.14133 -0.00001 0.00026 -0.00004 0.00021 3.14153 D12 0.00025 0.00001 -0.00021 0.00000 -0.00019 0.00006 D13 3.14150 0.00000 0.00008 0.00000 0.00008 3.14158 D14 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D15 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 D16 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D17 -0.00011 0.00000 0.00011 -0.00003 0.00008 -0.00003 D18 3.14101 -0.00001 0.00050 -0.00004 0.00046 3.14147 D19 3.14155 0.00000 0.00005 -0.00003 0.00002 3.14158 D20 -0.00052 -0.00001 0.00045 -0.00004 0.00040 -0.00011 D21 3.05213 -0.00062 0.08050 -0.00699 0.07360 3.12574 D22 -0.00035 0.00001 -0.00003 -0.00006 -0.00009 -0.00043 D23 0.00698 0.00004 -0.00575 0.00056 -0.00517 0.00181 D24 2.14764 -0.00008 -0.00552 0.00047 -0.00507 2.14257 D25 -2.13578 0.00012 -0.00405 0.00044 -0.00359 -2.13937 D26 -0.00662 -0.00006 0.00591 -0.00049 0.00541 -0.00121 D27 -2.18439 0.00003 0.00532 -0.00007 0.00521 -2.17917 D28 2.17318 -0.00019 0.00476 -0.00086 0.00386 2.17704 D29 -3.11870 0.00016 -0.02083 0.00170 -0.01902 -3.13773 D30 0.98672 0.00025 -0.02142 0.00212 -0.01922 0.96750 D31 -0.93890 0.00004 -0.02199 0.00133 -0.02058 -0.95948 D32 0.00019 0.00001 -0.00019 0.00004 -0.00015 0.00005 D33 3.14123 -0.00001 0.00031 -0.00001 0.00029 3.14151 D34 -3.14088 0.00001 -0.00062 0.00005 -0.00056 -3.14144 D35 0.00015 0.00000 -0.00012 0.00000 -0.00013 0.00002 D36 3.13496 -0.00004 0.00571 -0.00054 0.00515 3.14010 D37 1.06009 -0.00009 0.00318 -0.00011 0.00307 1.06315 D38 -1.06922 0.00010 0.00449 -0.00058 0.00391 -1.06531 D39 -0.00713 -0.00005 0.00612 -0.00055 0.00554 -0.00159 D40 -2.08201 -0.00010 0.00359 -0.00012 0.00347 -2.07854 D41 2.07187 0.00010 0.00491 -0.00059 0.00431 2.07618 D42 -3.13492 0.00004 -0.00583 0.00050 -0.00533 -3.14025 D43 -1.00052 0.00013 -0.00198 -0.00073 -0.00271 -1.00323 D44 1.01057 -0.00009 -0.00682 0.00159 -0.00521 1.00536 D45 0.00722 0.00006 -0.00633 0.00056 -0.00575 0.00147 D46 2.14162 0.00015 -0.00247 -0.00068 -0.00313 2.13849 D47 -2.13048 -0.00007 -0.00731 0.00165 -0.00563 -2.13611 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.032837 0.001800 NO RMS Displacement 0.004633 0.001200 NO Predicted change in Energy=-7.952000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982403 -1.133728 0.000128 2 6 0 -1.655814 -1.551847 0.000348 3 6 0 -2.246326 1.164312 -0.000457 4 6 0 -3.282134 0.235347 -0.000269 5 1 0 -3.787155 -1.867089 0.000253 6 1 0 -1.429473 -2.617423 0.000631 7 1 0 -2.479906 2.228709 -0.000781 8 1 0 -4.318079 0.567657 -0.000443 9 8 0 1.488717 1.388301 0.001494 10 16 0 2.236341 0.001548 0.002338 11 8 0 3.291107 -0.970434 -0.003587 12 6 0 -0.899513 0.749066 -0.000251 13 6 0 -0.593448 -0.618284 0.000183 14 6 0 0.131518 1.836053 -0.000651 15 1 0 0.045278 2.475206 0.901821 16 1 0 0.046712 2.473115 -0.904723 17 6 0 0.778175 -1.178476 0.000338 18 1 0 0.926620 -1.841530 0.875497 19 1 0 0.927306 -1.840153 -0.875746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390921 0.000000 3 C 2.413048 2.779609 0.000000 4 C 1.401501 2.416398 1.391358 0.000000 5 H 1.088782 2.154529 3.400522 2.162240 0.000000 6 H 2.147776 1.089349 3.868950 3.401566 2.474200 7 H 3.399777 3.869333 1.089725 2.148735 4.299356 8 H 2.163040 3.402933 2.155959 1.087939 2.491961 9 O 5.133375 4.304945 3.741753 4.908190 6.199386 10 S 5.340799 4.190693 4.631018 5.523426 6.306688 11 O 6.275636 4.980972 5.934670 6.682920 7.134831 12 C 2.807729 2.422023 1.409374 2.437374 3.896504 13 C 2.443928 1.414271 2.430978 2.820943 3.429180 14 C 4.303034 3.830460 2.470906 3.770316 5.391591 15 H 4.796280 4.463577 2.789981 4.111254 5.861390 16 H 4.796207 4.462966 2.790821 4.111795 5.861304 17 C 3.760844 2.462460 3.825737 4.299419 4.616972 18 H 4.067888 2.742037 4.457574 4.774306 4.794412 19 H 4.068416 2.742839 4.457003 4.774259 4.795231 6 7 8 9 10 6 H 0.000000 7 H 4.958670 0.000000 8 H 4.299858 2.477493 0.000000 9 O 4.955972 4.056631 5.864498 0.000000 10 S 4.505241 5.215672 6.578822 1.575445 0.000000 11 O 4.999647 6.598418 7.763082 2.968547 1.434335 12 C 3.407948 2.164945 3.423376 2.472300 3.223720 13 C 2.166909 3.415273 3.908878 2.891677 2.896878 14 C 4.719125 2.640779 4.626850 1.429151 2.792077 15 H 5.377909 2.692955 4.846824 2.018778 3.424735 16 H 5.377022 2.694558 4.847668 2.019264 3.424307 17 C 2.635200 4.714234 5.387094 2.663310 1.875822 18 H 2.630319 5.379510 5.837664 3.392881 2.423779 19 H 2.631842 5.378689 5.837616 3.392293 2.424142 11 12 13 14 15 11 O 0.000000 12 C 4.529679 0.000000 13 C 3.900487 1.401186 0.000000 14 C 4.226036 1.498187 2.559169 0.000000 15 H 4.819502 2.164699 3.284905 1.109238 0.000000 16 H 4.816241 2.164661 3.284114 1.109228 1.806546 17 C 2.521533 2.555397 1.481609 3.083107 3.833954 18 H 2.668782 3.288295 2.138484 3.863216 4.405867 19 H 2.665451 3.287524 2.138436 3.861808 4.749741 16 17 18 19 16 H 0.000000 17 C 3.832531 0.000000 18 H 4.749693 1.107962 0.000000 19 H 4.402337 1.107962 1.751243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976863 -1.131467 0.000024 2 6 0 1.650529 -1.550396 -0.000196 3 6 0 2.239384 1.166124 0.000610 4 6 0 3.275759 0.237790 0.000421 5 1 0 3.782063 -1.864337 -0.000100 6 1 0 1.424839 -2.616109 -0.000478 7 1 0 2.472314 2.230663 0.000933 8 1 0 4.311500 0.570733 0.000595 9 8 0 -1.495795 1.387834 -0.001342 10 16 0 -2.242572 0.000624 -0.002186 11 8 0 -3.296746 -0.972000 0.003740 12 6 0 0.892824 0.750056 0.000403 13 6 0 0.587594 -0.617481 -0.000031 14 6 0 -0.138870 1.836413 0.000803 15 1 0 -0.053020 2.475619 -0.901669 16 1 0 -0.054452 2.473527 0.904875 17 6 0 -0.783687 -1.178510 -0.000186 18 1 0 -0.931728 -1.841654 -0.875345 19 1 0 -0.932414 -1.840278 0.875898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3649846 0.6602522 0.5195392 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 337.7061224790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000000 0.000042 Ang= 0.01 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) = -0.448724202899E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9987 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 0.000169713 -0.000117472 0.000000089 2 6 -0.000141364 0.000088131 0.000004781 3 6 -0.000098528 -0.000092583 0.000002629 4 6 0.000099359 0.000168514 -0.000000397 5 1 -0.000010591 0.000023122 -0.000000130 6 1 0.000055091 -0.000007865 0.000000192 7 1 0.000040792 -0.000003397 -0.000000009 8 1 0.000004152 -0.000026739 0.000000082 9 8 0.000067010 -0.000257132 -0.000006844 10 16 -0.000061238 0.000115515 0.000243808 11 8 0.000036346 0.000072064 -0.000151748 12 6 -0.000123698 -0.000058047 -0.000003370 13 6 -0.000213698 -0.000111254 0.000001320 14 6 0.000360082 0.000029169 -0.000080547 15 1 -0.000102769 0.000039667 0.000054955 16 1 -0.000107400 0.000032298 -0.000051402 17 6 0.000200687 0.000112617 -0.000009115 18 1 -0.000087425 -0.000001390 0.000059421 19 1 -0.000086519 -0.000005220 -0.000063716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360082 RMS 0.000105107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218541 RMS 0.000053337 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 2.34D-05 DEPred=-7.95D-05 R=-2.94D-01 Trust test=-2.94D-01 RLast= 8.41D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.05472 0.00112 0.00771 0.00985 0.01559 Eigenvalues --- 0.01651 0.01795 0.02028 0.02049 0.02076 Eigenvalues --- 0.02129 0.02133 0.02165 0.03898 0.05210 Eigenvalues --- 0.05610 0.07182 0.09709 0.11534 0.11901 Eigenvalues --- 0.12807 0.15924 0.15990 0.16004 0.16032 Eigenvalues --- 0.16776 0.21998 0.22418 0.22713 0.23590 Eigenvalues --- 0.24470 0.24736 0.27830 0.30778 0.32623 Eigenvalues --- 0.32675 0.32813 0.33032 0.34277 0.34868 Eigenvalues --- 0.34922 0.34997 0.35151 0.38022 0.40881 Eigenvalues --- 0.42651 0.44992 0.45989 0.46675 0.62225 Eigenvalues --- 0.99303 Use linear search instead of GDIIS. RFO step: Lambda=-5.47244921D-02 EMin=-5.47220491D-02 I= 1 Eig= -5.47D-02 Dot1= -2.19D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.04D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04075640 RMS(Int)= 0.02114849 Iteration 2 RMS(Cart)= 0.02490323 RMS(Int)= 0.00197848 Iteration 3 RMS(Cart)= 0.00075562 RMS(Int)= 0.00188278 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00188278 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 -0.00015 0.00000 -0.01565 -0.01576 2.61270 R2 2.64845 0.00008 0.00000 0.07024 0.07035 2.71880 R3 2.05750 -0.00001 0.00000 0.00548 0.00548 2.06298 R4 2.05857 0.00002 0.00000 0.00697 0.00697 2.06555 R5 2.67258 -0.00009 0.00000 -0.01916 -0.01938 2.65320 R6 2.62929 -0.00013 0.00000 0.00023 0.00045 2.62973 R7 2.05928 -0.00001 0.00000 0.00702 0.00702 2.06631 R8 2.66333 -0.00006 0.00000 0.03821 0.03832 2.70165 R9 2.05591 -0.00001 0.00000 0.00572 0.00572 2.06162 R10 2.97716 -0.00022 0.00000 -0.40601 -0.40484 2.57232 R11 2.70070 0.00000 0.00000 -0.00528 -0.00336 2.69735 R12 2.71050 -0.00002 0.00000 0.00810 0.00810 2.71860 R13 3.54479 0.00004 0.00000 -0.05553 -0.05708 3.48771 R14 2.64786 -0.00006 0.00000 0.00212 0.00149 2.64934 R15 2.83116 0.00012 0.00000 0.06419 0.06562 2.89679 R16 2.79984 0.00005 0.00000 0.02461 0.02264 2.82248 R17 2.09616 0.00008 0.00000 0.00488 0.00488 2.10104 R18 2.09614 0.00007 0.00000 0.00366 0.00366 2.09979 R19 2.09374 0.00004 0.00000 -0.00948 -0.00948 2.08427 R20 2.09374 0.00004 0.00000 -0.00874 -0.00874 2.08501 A1 2.09165 0.00000 0.00000 0.00247 0.00229 2.09394 A2 2.09725 0.00003 0.00000 0.01625 0.01634 2.11359 A3 2.09428 -0.00002 0.00000 -0.01871 -0.01863 2.07566 A4 2.08543 0.00007 0.00000 0.05097 0.05122 2.13665 A5 2.11531 -0.00003 0.00000 -0.00186 -0.00236 2.11294 A6 2.08245 -0.00004 0.00000 -0.04911 -0.04886 2.03359 A7 2.08584 0.00005 0.00000 0.03505 0.03496 2.12080 A8 2.11145 -0.00002 0.00000 -0.01604 -0.01587 2.09559 A9 2.08589 -0.00003 0.00000 -0.01901 -0.01910 2.06680 A10 2.08634 0.00001 0.00000 -0.00446 -0.00429 2.08205 A11 2.09674 -0.00003 0.00000 -0.01756 -0.01765 2.07909 A12 2.10011 0.00002 0.00000 0.02202 0.02194 2.12205 A13 2.38391 0.00007 0.00000 0.18027 0.18351 2.56742 A14 2.80979 -0.00008 0.00000 0.03390 0.02898 2.83877 A15 1.75670 -0.00005 0.00000 -0.03643 -0.03903 1.71768 A16 1.71666 0.00013 0.00000 0.00134 0.00014 1.71679 A17 2.09007 -0.00001 0.00000 0.00345 0.00290 2.09297 A18 2.03071 0.00002 0.00000 0.03577 0.03546 2.06617 A19 2.16240 -0.00001 0.00000 -0.03922 -0.03835 2.12405 A20 2.07154 0.00004 0.00000 0.01645 0.01733 2.08888 A21 2.03290 0.00004 0.00000 0.01529 0.01690 2.04980 A22 2.17874 -0.00009 0.00000 -0.03174 -0.03425 2.14450 A23 2.01112 0.00000 0.00000 -0.08483 -0.08057 1.93054 A24 1.82672 0.00007 0.00000 0.07284 0.06998 1.89669 A25 1.82737 0.00008 0.00000 0.09114 0.08717 1.91454 A26 1.94372 -0.00008 0.00000 -0.03662 -0.03708 1.90664 A27 1.94367 -0.00008 0.00000 -0.03496 -0.03524 1.90843 A28 1.90312 0.00001 0.00000 0.00740 0.00368 1.90680 A29 2.07350 0.00008 0.00000 0.01191 0.00838 2.08188 A30 1.84572 0.00003 0.00000 0.05451 0.05580 1.90152 A31 1.84616 0.00004 0.00000 0.06714 0.06689 1.91304 A32 1.92878 -0.00009 0.00000 -0.07420 -0.07519 1.85359 A33 1.92871 -0.00010 0.00000 -0.08768 -0.08552 1.84319 A34 1.82260 0.00005 0.00000 0.04205 0.03543 1.85802 D1 -3.14157 0.00000 0.00000 0.00087 0.00064 -3.14093 D2 0.00000 0.00000 0.00000 0.00106 0.00085 0.00085 D3 0.00002 0.00000 0.00000 0.00038 0.00028 0.00030 D4 3.14159 0.00000 0.00000 0.00057 0.00050 -3.14111 D5 0.00002 0.00000 0.00000 0.00049 0.00048 0.00050 D6 3.14159 0.00000 0.00000 -0.00055 -0.00043 3.14117 D7 -3.14157 0.00000 0.00000 0.00098 0.00083 -3.14074 D8 0.00001 0.00000 0.00000 -0.00006 -0.00008 -0.00007 D9 -0.00003 0.00000 0.00000 -0.00231 -0.00208 -0.00211 D10 -3.14151 0.00000 0.00000 0.00323 0.00263 -3.13888 D11 3.14153 0.00000 0.00000 -0.00212 -0.00188 3.13966 D12 0.00006 0.00000 0.00000 0.00342 0.00283 0.00289 D13 3.14158 0.00000 0.00000 -0.00143 -0.00129 3.14029 D14 0.00000 0.00000 0.00000 -0.00039 -0.00036 -0.00036 D15 0.00000 0.00000 0.00000 -0.00075 -0.00057 -0.00057 D16 -3.14158 0.00000 0.00000 0.00029 0.00036 -3.14122 D17 -0.00003 0.00000 0.00000 -0.00053 -0.00065 -0.00068 D18 3.14147 0.00000 0.00000 -0.00258 -0.00230 3.13917 D19 3.14158 0.00000 0.00000 0.00015 0.00005 -3.14156 D20 -0.00011 0.00000 0.00000 -0.00189 -0.00160 -0.00172 D21 3.12574 -0.00011 0.00000 -0.23843 -0.24257 2.88317 D22 -0.00043 0.00000 0.00000 0.00109 0.00093 0.00050 D23 0.00181 0.00001 0.00000 0.01576 0.01512 0.01693 D24 2.14257 -0.00004 0.00000 -0.02953 -0.03266 2.10990 D25 -2.13937 0.00004 0.00000 0.04569 0.04969 -2.08968 D26 -0.00121 -0.00001 0.00000 -0.01880 -0.01840 -0.01961 D27 -2.17917 0.00003 0.00000 0.02572 0.02923 -2.14994 D28 2.17704 -0.00005 0.00000 -0.07062 -0.07051 2.10653 D29 -3.13773 0.00003 0.00000 0.05955 0.05378 -3.08395 D30 0.96750 0.00007 0.00000 0.10407 0.10141 1.06891 D31 -0.95948 -0.00002 0.00000 0.00774 0.00167 -0.95781 D32 0.00005 0.00000 0.00000 0.00202 0.00197 0.00201 D33 3.14151 0.00000 0.00000 -0.00401 -0.00301 3.13851 D34 -3.14144 0.00000 0.00000 0.00423 0.00367 -3.13777 D35 0.00002 0.00000 0.00000 -0.00181 -0.00130 -0.00128 D36 3.14010 -0.00001 0.00000 -0.01410 -0.01257 3.12754 D37 1.06315 -0.00005 0.00000 -0.02196 -0.02262 1.04053 D38 -1.06531 0.00005 0.00000 0.01900 0.01989 -1.04542 D39 -0.00159 -0.00001 0.00000 -0.01624 -0.01425 -0.01584 D40 -2.07854 -0.00005 0.00000 -0.02410 -0.02430 -2.10284 D41 2.07618 0.00004 0.00000 0.01687 0.01821 2.09439 D42 -3.14025 0.00001 0.00000 0.01476 0.01442 -3.12583 D43 -1.00323 0.00003 0.00000 0.03396 0.03134 -0.97189 D44 1.00536 -0.00002 0.00000 -0.00998 -0.00855 0.99681 D45 0.00147 0.00001 0.00000 0.02068 0.01929 0.02075 D46 2.13849 0.00004 0.00000 0.03988 0.03621 2.17470 D47 -2.13611 -0.00002 0.00000 -0.00406 -0.00368 -2.13979 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.341453 0.001800 NO RMS Displacement 0.052466 0.001200 NO Predicted change in Energy=-9.963134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972715 -1.156648 0.000547 2 6 0 -1.649734 -1.558181 0.005239 3 6 0 -2.270662 1.182739 -0.003710 4 6 0 -3.298568 0.244686 -0.003742 5 1 0 -3.783774 -1.887366 -0.000319 6 1 0 -1.356949 -2.611275 0.007986 7 1 0 -2.476857 2.256554 -0.008114 8 1 0 -4.347094 0.545985 -0.007827 9 8 0 1.483987 1.207612 0.022395 10 16 0 2.201001 0.050629 0.036086 11 8 0 3.278867 -0.897994 -0.053036 12 6 0 -0.907551 0.751684 0.001264 13 6 0 -0.607231 -0.617732 0.006936 14 6 0 0.193865 1.817842 -0.002155 15 1 0 0.086091 2.458899 0.899830 16 1 0 0.094418 2.446883 -0.912706 17 6 0 0.791762 -1.140831 0.008457 18 1 0 0.869834 -1.808255 0.883066 19 1 0 0.868833 -1.784879 -0.884077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382581 0.000000 3 C 2.442464 2.810387 0.000000 4 C 1.438727 2.443167 1.391594 0.000000 5 H 1.091681 2.159287 3.422728 2.186569 0.000000 6 H 2.174096 1.093040 3.902506 3.453482 2.532507 7 H 3.449043 3.903398 1.093442 2.173210 4.345132 8 H 2.188137 3.421029 2.171875 1.090965 2.497716 9 O 5.045036 4.179726 3.754822 4.878600 6.109722 10 S 5.312825 4.173413 4.612919 5.503135 6.290841 11 O 6.257160 4.972962 5.926986 6.676137 7.131797 12 C 2.811873 2.426175 1.429652 2.444183 3.903491 13 C 2.426105 1.404015 2.451288 2.826159 3.420884 14 C 4.344517 3.846614 2.545044 3.830393 5.436008 15 H 4.820496 4.466577 2.828295 4.144285 5.888645 16 H 4.819415 4.463767 2.831595 4.145869 5.887150 17 C 3.764519 2.476912 3.844160 4.318635 4.636046 18 H 3.996075 2.679802 4.426639 4.730388 4.737372 19 H 3.991832 2.680569 4.408881 4.718194 4.736906 6 7 8 9 10 6 H 0.000000 7 H 4.995019 0.000000 8 H 4.348506 2.534528 0.000000 9 O 4.759729 4.097498 5.868574 0.000000 10 S 4.443593 5.172080 6.566951 1.361215 0.000000 11 O 4.942655 6.563654 7.761598 2.767827 1.438619 12 C 3.392859 2.174268 3.445700 2.434701 3.186814 13 C 2.129857 3.428884 3.916762 2.775844 2.886819 14 C 4.692782 2.706522 4.715714 1.427374 2.674528 15 H 5.346439 2.726538 4.912862 2.071164 3.319437 16 H 5.342199 2.732392 4.915205 2.083532 3.328653 17 C 2.603683 4.714486 5.408646 2.448378 1.845614 18 H 2.523721 5.340151 5.792450 3.195840 2.438202 19 H 2.536298 5.319223 5.779847 3.186708 2.447542 11 12 13 14 15 11 O 0.000000 12 C 4.500054 0.000000 13 C 3.896653 1.401972 0.000000 14 C 4.110425 1.532913 2.563954 0.000000 15 H 4.729747 2.170099 3.277745 1.111821 0.000000 16 H 4.697654 2.170940 3.275655 1.111163 1.812595 17 C 2.499688 2.543488 1.493592 3.018500 3.774993 18 H 2.740128 3.238821 2.089658 3.793301 4.338564 19 H 2.699159 3.220795 2.082043 3.770009 4.669546 16 17 18 19 16 H 0.000000 17 C 3.769154 0.000000 18 H 4.683189 1.102946 0.000000 19 H 4.302133 1.103338 1.767297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971079 -1.130416 -0.001608 2 6 0 1.651769 -1.543847 -0.006737 3 6 0 2.247965 1.202520 0.010410 4 6 0 3.284287 0.273780 0.006868 5 1 0 3.788694 -1.853790 -0.003533 6 1 0 1.368490 -2.599525 -0.012599 7 1 0 2.444472 2.278132 0.018049 8 1 0 4.330056 0.584508 0.011245 9 8 0 -1.506772 1.193612 -0.013289 10 16 0 -2.213333 0.030258 -0.030157 11 8 0 -3.282545 -0.928321 0.056662 12 6 0 0.888793 0.759207 0.004932 13 6 0 0.600829 -0.612838 -0.004842 14 6 0 -0.222189 1.815372 0.012372 15 1 0 -0.120784 2.460191 -0.887668 16 1 0 -0.127827 2.442435 0.924826 17 6 0 -0.793392 -1.148525 -0.007134 18 1 0 -0.866010 -1.813889 -0.883779 19 1 0 -0.864073 -1.796029 0.883427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4842242 0.6636176 0.5273435 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 339.7914581444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000059 0.000008 -0.002943 Ang= 0.34 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) = -0.169685919608E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 -0.009104660 0.023196052 -0.000081963 2 6 -0.005079870 -0.006628246 0.000205677 3 6 0.012100481 -0.008515576 0.000076539 4 6 0.010933638 -0.019000474 0.000048511 5 1 0.002051797 0.001951426 -0.000005205 6 1 -0.005939215 -0.000713274 -0.000013344 7 1 -0.001129511 -0.004045474 0.000028096 8 1 0.003708764 -0.000508717 0.000027204 9 8 -0.048465647 0.112612591 0.000253149 10 16 0.069219269 -0.097524518 0.001138993 11 8 0.000843079 0.000889669 -0.000746461 12 6 -0.002502807 0.009731738 -0.000316565 13 6 0.012313561 0.022877999 0.000186563 14 6 -0.039564408 -0.004616398 -0.000717337 15 1 0.005686368 -0.002345396 -0.002951593 16 1 0.006092268 -0.002722567 0.002927643 17 6 -0.026159955 -0.018926083 0.000070141 18 1 0.007033632 -0.002882725 0.000675839 19 1 0.007963215 -0.002830025 -0.000805888 ------------------------------------------------------------------- Cartesian Forces: Max 0.112612591 RMS 0.024579902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119700806 RMS 0.013419906 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97531. Iteration 1 RMS(Cart)= 0.03969740 RMS(Int)= 0.01941855 Iteration 2 RMS(Cart)= 0.02070894 RMS(Int)= 0.00011303 Iteration 3 RMS(Cart)= 0.00014904 RMS(Int)= 0.00004130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61270 -0.00203 0.01535 0.00000 0.01535 2.62805 R2 2.71880 -0.02895 -0.06930 0.00000 -0.06930 2.64950 R3 2.06298 -0.00283 -0.00541 0.00000 -0.00541 2.05757 R4 2.06555 -0.00090 -0.00683 0.00000 -0.00683 2.05871 R5 2.65320 0.01388 0.01950 0.00000 0.01951 2.67271 R6 2.62973 -0.01020 -0.00062 0.00000 -0.00063 2.62910 R7 2.06631 -0.00376 -0.00695 0.00000 -0.00695 2.05935 R8 2.70165 -0.01773 -0.03758 0.00000 -0.03758 2.66407 R9 2.06162 -0.00371 -0.00568 0.00000 -0.00568 2.05595 R10 2.57232 0.11970 0.40156 0.00000 0.40154 2.97387 R11 2.69735 0.00448 0.00340 0.00000 0.00336 2.70070 R12 2.71860 0.00009 -0.00856 0.00000 -0.00856 2.71004 R13 3.48771 0.01607 0.05746 0.00000 0.05750 3.54521 R14 2.64934 0.00364 -0.00166 0.00000 -0.00165 2.64769 R15 2.89679 -0.01599 -0.06493 0.00000 -0.06497 2.83182 R16 2.82248 0.00753 -0.02267 0.00000 -0.02262 2.79986 R17 2.10104 -0.00430 -0.00469 0.00000 -0.00469 2.09635 R18 2.09979 -0.00449 -0.00363 0.00000 -0.00363 2.09617 R19 2.08427 0.00278 0.00902 0.00000 0.00902 2.09328 R20 2.08501 0.00286 0.00836 0.00000 0.00836 2.09337 A1 2.09394 0.00040 -0.00232 0.00000 -0.00231 2.09163 A2 2.11359 -0.00012 -0.01616 0.00000 -0.01616 2.09743 A3 2.07566 -0.00028 0.01847 0.00000 0.01847 2.09413 A4 2.13665 -0.00610 -0.05052 0.00000 -0.05053 2.08612 A5 2.11294 -0.00001 0.00245 0.00000 0.00246 2.11541 A6 2.03359 0.00611 0.04807 0.00000 0.04806 2.08166 A7 2.12080 -0.00523 -0.03454 0.00000 -0.03453 2.08627 A8 2.09559 0.00659 0.01574 0.00000 0.01573 2.11132 A9 2.06680 -0.00136 0.01880 0.00000 0.01880 2.08560 A10 2.08205 0.00421 0.00423 0.00000 0.00422 2.08627 A11 2.07909 -0.00155 0.01751 0.00000 0.01751 2.09660 A12 2.12205 -0.00266 -0.02174 0.00000 -0.02173 2.10031 A13 2.56742 -0.02100 -0.18279 0.00000 -0.18288 2.38455 A14 2.83877 -0.00065 -0.03063 0.00000 -0.03060 2.80817 A15 1.71768 -0.00216 0.03906 0.00000 0.03912 1.75680 A16 1.71679 0.00279 0.00001 0.00000 0.00001 1.71680 A17 2.09297 -0.00133 -0.00287 0.00000 -0.00285 2.09012 A18 2.06617 -0.01227 -0.03535 0.00000 -0.03534 2.03083 A19 2.12405 0.01359 0.03822 0.00000 0.03819 2.16224 A20 2.08888 -0.00988 -0.01723 0.00000 -0.01725 2.07163 A21 2.04980 -0.00618 -0.01649 0.00000 -0.01653 2.03327 A22 2.14450 0.01605 0.03373 0.00000 0.03379 2.17829 A23 1.93054 -0.00034 0.08051 0.00000 0.08041 2.01095 A24 1.89669 -0.00399 -0.07124 0.00000 -0.07117 1.82552 A25 1.91454 -0.00430 -0.08544 0.00000 -0.08536 1.82918 A26 1.90664 0.00421 0.03689 0.00000 0.03690 1.94354 A27 1.90843 0.00443 0.03490 0.00000 0.03491 1.94334 A28 1.90680 -0.00003 -0.00363 0.00000 -0.00354 1.90325 A29 2.08188 -0.00614 -0.00848 0.00000 -0.00838 2.07350 A30 1.90152 -0.00299 -0.05727 0.00000 -0.05731 1.84421 A31 1.91304 -0.00355 -0.06619 0.00000 -0.06620 1.84684 A32 1.85359 0.00762 0.07517 0.00000 0.07519 1.92878 A33 1.84319 0.00788 0.08530 0.00000 0.08527 1.92846 A34 1.85802 -0.00212 -0.03436 0.00000 -0.03419 1.82383 D1 -3.14093 0.00004 -0.00052 0.00000 -0.00052 -3.14144 D2 0.00085 0.00002 -0.00081 0.00000 -0.00081 0.00004 D3 0.00030 0.00002 -0.00023 0.00000 -0.00023 0.00007 D4 -3.14111 0.00000 -0.00052 0.00000 -0.00052 3.14156 D5 0.00050 -0.00001 -0.00042 0.00000 -0.00042 0.00008 D6 3.14117 0.00000 0.00041 0.00000 0.00041 3.14157 D7 -3.14074 0.00001 -0.00070 0.00000 -0.00069 -3.14143 D8 -0.00007 0.00002 0.00013 0.00000 0.00013 0.00006 D9 -0.00211 0.00001 0.00191 0.00000 0.00191 -0.00020 D10 -3.13888 0.00008 -0.00229 0.00000 -0.00228 -3.14116 D11 3.13966 -0.00001 0.00163 0.00000 0.00163 3.14128 D12 0.00289 0.00007 -0.00258 0.00000 -0.00257 0.00032 D13 3.14029 0.00001 0.00118 0.00000 0.00118 3.14146 D14 -0.00036 0.00001 0.00033 0.00000 0.00033 -0.00003 D15 -0.00057 -0.00002 0.00053 0.00000 0.00053 -0.00004 D16 -3.14122 -0.00002 -0.00031 0.00000 -0.00032 -3.14153 D17 -0.00068 0.00002 0.00056 0.00000 0.00056 -0.00012 D18 3.13917 0.00001 0.00180 0.00000 0.00179 3.14096 D19 -3.14156 0.00000 -0.00007 0.00000 -0.00007 3.14156 D20 -0.00172 -0.00001 0.00117 0.00000 0.00117 -0.00055 D21 2.88317 -0.00016 0.16479 0.00000 0.16487 3.04804 D22 0.00050 -0.00029 -0.00083 0.00000 -0.00082 -0.00032 D23 0.01693 0.00015 -0.00970 0.00000 -0.00969 0.00723 D24 2.10990 0.00261 0.03680 0.00000 0.03689 2.14679 D25 -2.08968 -0.00235 -0.04496 0.00000 -0.04507 -2.13474 D26 -0.01961 0.00036 0.01267 0.00000 0.01266 -0.00695 D27 -2.14994 -0.00283 -0.03360 0.00000 -0.03368 -2.18361 D28 2.10653 0.00339 0.06500 0.00000 0.06502 2.17155 D29 -3.08395 0.00052 -0.03389 0.00000 -0.03379 -3.11775 D30 1.06891 -0.00267 -0.08016 0.00000 -0.08013 0.98878 D31 -0.95781 0.00354 0.01844 0.00000 0.01857 -0.93924 D32 0.00201 -0.00003 -0.00177 0.00000 -0.00177 0.00024 D33 3.13851 -0.00018 0.00265 0.00000 0.00264 3.14114 D34 -3.13777 0.00000 -0.00303 0.00000 -0.00302 -3.14080 D35 -0.00128 -0.00015 0.00139 0.00000 0.00139 0.00011 D36 3.12754 -0.00008 0.00724 0.00000 0.00721 3.13475 D37 1.04053 0.00239 0.01907 0.00000 0.01909 1.05962 D38 -1.04542 -0.00276 -0.02321 0.00000 -0.02323 -1.06865 D39 -0.01584 -0.00010 0.00849 0.00000 0.00846 -0.00738 D40 -2.10284 0.00237 0.02032 0.00000 0.02033 -2.08251 D41 2.09439 -0.00279 -0.02196 0.00000 -0.02199 2.07240 D42 -3.12583 0.00000 -0.00887 0.00000 -0.00886 -3.13469 D43 -0.97189 -0.00188 -0.02793 0.00000 -0.02787 -0.99975 D44 0.99681 0.00237 0.01342 0.00000 0.01338 1.01019 D45 0.02075 0.00016 -0.01320 0.00000 -0.01318 0.00758 D46 2.17470 -0.00172 -0.03226 0.00000 -0.03218 2.14252 D47 -2.13979 0.00253 0.00908 0.00000 0.00906 -2.13073 Item Value Threshold Converged? Maximum Force 0.119701 0.000450 NO RMS Force 0.013420 0.000300 NO Maximum Displacement 0.339451 0.001800 NO RMS Displacement 0.051118 0.001200 NO Predicted change in Energy=-3.951465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982591 -1.134130 0.000208 2 6 0 -1.656197 -1.552147 0.001635 3 6 0 -2.246649 1.164322 -0.001154 4 6 0 -3.282444 0.235486 -0.001149 5 1 0 -3.787480 -1.867393 0.000070 6 1 0 -1.429075 -2.617633 0.002545 7 1 0 -2.479715 2.228870 -0.002331 8 1 0 -4.318455 0.567658 -0.002286 9 8 0 1.489023 1.387242 0.009533 10 16 0 2.236056 0.002158 0.014417 11 8 0 3.290938 -0.968677 -0.021853 12 6 0 -0.899545 0.748694 0.000239 13 6 0 -0.593712 -0.618616 0.001798 14 6 0 0.132066 1.835608 -0.000760 15 1 0 0.043061 2.477894 0.899343 16 1 0 0.049867 2.469448 -0.907355 17 6 0 0.778089 -1.178406 0.002803 18 1 0 0.925100 -1.843869 0.876065 19 1 0 0.929187 -1.836157 -0.875645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390705 0.000000 3 C 2.413398 2.779900 0.000000 4 C 1.402056 2.416675 1.391261 0.000000 5 H 1.088817 2.154472 3.400802 2.162675 0.000000 6 H 2.148068 1.089424 3.869318 3.402246 2.474862 7 H 3.400391 3.869663 1.089763 2.148943 4.299956 8 H 2.163474 3.403117 2.156012 1.087960 2.492270 9 O 5.133491 4.304937 3.742332 4.908519 6.199534 10 S 5.340938 4.191141 4.630930 5.523452 6.307013 11 O 6.275749 4.981480 5.934221 6.682798 7.135277 12 C 2.807865 2.422065 1.409765 2.437538 3.896675 13 C 2.443869 1.414339 2.431271 2.821131 3.429227 14 C 4.303537 3.830767 2.471621 3.770845 5.392129 15 H 4.796845 4.464817 2.789110 4.110749 5.862017 16 H 4.796378 4.462079 2.792587 4.112918 5.861471 17 C 3.760941 2.462810 3.825890 4.299656 4.617265 18 H 4.067051 2.740954 4.458556 4.774584 4.793363 19 H 4.069640 2.744904 4.455732 4.774336 4.797375 6 7 8 9 10 6 H 0.000000 7 H 4.959079 0.000000 8 H 4.300537 2.478021 0.000000 9 O 4.955236 4.057014 5.865037 0.000000 10 S 4.505178 5.215077 6.578881 1.573702 0.000000 11 O 4.999818 6.597358 7.762961 2.966182 1.434090 12 C 3.407722 2.165148 3.423700 2.472466 3.223277 13 C 2.166541 3.415436 3.909088 2.891593 2.897086 14 C 4.718954 2.641223 4.627616 1.429150 2.790796 15 H 5.379203 2.690619 4.846107 2.017942 3.423680 16 H 5.375275 2.697357 4.849556 2.020649 3.422952 17 C 2.634947 4.714112 5.387349 2.662334 1.876042 18 H 2.627525 5.380665 5.837964 3.392487 2.422574 19 H 2.635019 5.376592 5.837707 3.389286 2.424772 11 12 13 14 15 11 O 0.000000 12 C 4.528797 0.000000 13 C 3.900463 1.401098 0.000000 14 C 4.224089 1.498534 2.559292 0.000000 15 H 4.824537 2.164954 3.286250 1.109341 0.000000 16 H 4.807219 2.164741 3.282818 1.109245 1.806730 17 C 2.521707 2.555031 1.481622 3.082473 3.835698 18 H 2.677576 3.289041 2.138312 3.864748 4.410915 19 H 2.656944 3.285254 2.138115 3.857808 4.748351 16 17 18 19 16 H 0.000000 17 C 3.829561 0.000000 18 H 4.748824 1.107718 0.000000 19 H 4.394592 1.107763 1.751732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977295 -1.131041 -0.000897 2 6 0 1.651282 -1.550264 -0.002700 3 6 0 2.239260 1.166735 0.004130 4 6 0 3.275901 0.238844 0.002497 5 1 0 3.782852 -1.863569 -0.002043 6 1 0 1.425130 -2.615953 -0.005197 7 1 0 2.471357 2.231492 0.006891 8 1 0 4.311609 0.571957 0.003936 9 8 0 -1.496615 1.386268 -0.005472 10 16 0 -2.242387 0.000513 -0.012327 11 8 0 -3.296378 -0.971337 0.022666 12 6 0 0.892535 0.749883 0.002370 13 6 0 0.587947 -0.617702 -0.001223 14 6 0 -0.140065 1.835853 0.005238 15 1 0 -0.051825 2.479597 -0.893898 16 1 0 -0.058262 2.468379 0.912786 17 6 0 -0.783344 -1.178739 -0.002812 18 1 0 -0.929924 -1.842998 -0.877062 19 1 0 -0.933667 -1.837971 0.874659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3660251 0.6602061 0.5195772 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 337.7162126193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000058 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000193 -0.000014 0.002843 Ang= -0.33 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) = -0.449086582161E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9987 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 0.000033283 0.000246438 -0.000000618 2 6 -0.000057029 0.000023008 0.000027220 3 6 0.000128004 -0.000200868 0.000014467 4 6 0.000235078 -0.000144070 -0.000000979 5 1 0.000006522 0.000058012 -0.000000453 6 1 -0.000017531 0.000003305 -0.000000086 7 1 0.000031853 -0.000048047 0.000001021 8 1 0.000037180 -0.000046742 0.000000313 9 8 -0.000204137 0.000322273 0.000010886 10 16 0.000099542 -0.000289755 0.001392795 11 8 0.000207832 -0.000088000 -0.000898225 12 6 -0.000199695 0.000108730 -0.000023389 13 6 -0.000169870 0.000081315 0.000001645 14 6 0.000015273 -0.000025171 -0.000487970 15 1 -0.000059878 0.000022246 0.000016010 16 1 -0.000092799 -0.000006486 -0.000007710 17 6 0.000160222 0.000195262 -0.000033589 18 1 -0.000080217 -0.000103008 0.000088800 19 1 -0.000073632 -0.000108444 -0.000100139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392795 RMS 0.000254913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634262 RMS 0.000114328 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 11 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00747 0.00771 0.00985 0.01557 0.01647 Eigenvalues --- 0.01794 0.02028 0.02049 0.02076 0.02129 Eigenvalues --- 0.02133 0.02165 0.02183 0.03902 0.05211 Eigenvalues --- 0.06828 0.08358 0.11531 0.11768 0.12668 Eigenvalues --- 0.12812 0.15944 0.15976 0.15999 0.16114 Eigenvalues --- 0.17898 0.21552 0.22013 0.22956 0.23153 Eigenvalues --- 0.24220 0.24667 0.26829 0.29801 0.32294 Eigenvalues --- 0.32679 0.32813 0.32918 0.33719 0.34831 Eigenvalues --- 0.34924 0.34969 0.35115 0.37447 0.39493 Eigenvalues --- 0.41079 0.43553 0.45932 0.47225 0.62868 Eigenvalues --- 1.01446 RFO step: Lambda=-7.54778914D-03 EMin=-7.47186772D-03 I= 1 Eig= -7.47D-03 Dot1= -4.54D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.54D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.18D-05. Quartic linear search produced a step of -0.04646. Iteration 1 RMS(Cart)= 0.01976938 RMS(Int)= 0.03149412 Iteration 2 RMS(Cart)= 0.01531562 RMS(Int)= 0.00889988 Iteration 3 RMS(Cart)= 0.00588883 RMS(Int)= 0.00347247 Iteration 4 RMS(Cart)= 0.00025097 RMS(Int)= 0.00346695 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00346695 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00346695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62805 -0.00014 0.00002 0.00106 0.00121 2.62926 R2 2.64950 -0.00034 -0.00008 0.00616 0.00617 2.65567 R3 2.05757 -0.00004 -0.00001 0.00034 0.00034 2.05790 R4 2.05871 -0.00001 -0.00001 0.00019 0.00018 2.05890 R5 2.67271 -0.00005 0.00002 -0.01074 -0.01068 2.66204 R6 2.62910 -0.00022 0.00000 0.00266 0.00262 2.63173 R7 2.05935 -0.00005 -0.00001 0.00128 0.00128 2.06063 R8 2.66407 -0.00035 -0.00004 0.00060 0.00042 2.66449 R9 2.05595 -0.00005 -0.00001 0.00125 0.00125 2.05719 R10 2.97387 0.00045 0.00047 0.02778 0.03037 3.00424 R11 2.70070 0.00005 0.00001 0.00028 0.00031 2.70102 R12 2.71004 0.00024 -0.00001 0.00301 0.00300 2.71304 R13 3.54521 0.00006 0.00007 -0.00922 -0.00662 3.53858 R14 2.64769 -0.00007 0.00000 0.00143 -0.00130 2.64639 R15 2.83182 -0.00012 -0.00007 0.00660 0.00386 2.83568 R16 2.79986 0.00008 -0.00003 -0.00279 -0.00313 2.79673 R17 2.09635 0.00003 -0.00001 0.00815 0.00814 2.10449 R18 2.09617 0.00001 0.00000 0.00626 0.00626 2.10243 R19 2.09328 0.00012 0.00001 0.00602 0.00603 2.09932 R20 2.09337 0.00013 0.00001 0.00696 0.00697 2.10033 A1 2.09163 0.00001 0.00000 0.00071 0.00063 2.09226 A2 2.09743 0.00004 -0.00002 0.00120 0.00122 2.09864 A3 2.09413 -0.00004 0.00002 -0.00191 -0.00185 2.09228 A4 2.08612 0.00001 -0.00006 0.00449 0.00450 2.09061 A5 2.11541 -0.00006 0.00000 -0.00363 -0.00377 2.11164 A6 2.08166 0.00005 0.00006 -0.00085 -0.00073 2.08093 A7 2.08627 0.00001 -0.00004 0.00304 0.00324 2.08951 A8 2.11132 0.00003 0.00002 -0.00327 -0.00374 2.10758 A9 2.08560 -0.00004 0.00002 0.00023 0.00050 2.08609 A10 2.08627 0.00006 0.00001 0.00030 0.00005 2.08632 A11 2.09660 -0.00006 0.00002 -0.00211 -0.00196 2.09464 A12 2.10031 0.00000 -0.00003 0.00181 0.00191 2.10223 A13 2.38455 -0.00001 -0.00021 -0.00920 -0.00207 2.38248 A14 2.80817 -0.00015 -0.00004 -0.02634 -0.03966 2.76851 A15 1.75680 -0.00008 0.00004 -0.00237 -0.01260 1.74420 A16 1.71680 0.00021 0.00000 0.01254 -0.01260 1.70421 A17 2.09012 -0.00002 0.00000 -0.00146 -0.00043 2.08969 A18 2.03083 -0.00007 -0.00004 0.00201 0.00382 2.03464 A19 2.16224 0.00008 0.00005 -0.00055 -0.00339 2.15885 A20 2.07163 -0.00002 -0.00002 0.00736 0.00726 2.07888 A21 2.03327 -0.00003 -0.00002 -0.00364 -0.00317 2.03010 A22 2.17829 0.00005 0.00004 -0.00372 -0.00413 2.17416 A23 2.01095 -0.00004 0.00010 0.00474 0.00414 2.01509 A24 1.82552 0.00004 -0.00009 0.00357 0.00351 1.82903 A25 1.82918 0.00010 -0.00010 0.02905 0.02937 1.85854 A26 1.94354 -0.00005 0.00004 -0.01395 -0.01459 1.92894 A27 1.94334 -0.00005 0.00004 -0.01348 -0.01274 1.93061 A28 1.90325 0.00001 -0.00001 -0.00743 -0.00777 1.89548 A29 2.07350 -0.00001 -0.00001 0.01058 0.01604 2.08953 A30 1.84421 0.00005 -0.00007 0.00596 0.00351 1.84772 A31 1.84684 0.00012 -0.00008 0.02239 0.02138 1.86822 A32 1.92878 -0.00003 0.00009 -0.01102 -0.01116 1.91762 A33 1.92846 -0.00011 0.00010 -0.01974 -0.02282 1.90564 A34 1.82383 0.00000 -0.00005 -0.00879 -0.00859 1.81525 D1 -3.14144 0.00000 0.00000 0.00168 0.00176 -3.13969 D2 0.00004 0.00000 0.00000 0.00114 0.00128 0.00132 D3 0.00007 0.00000 0.00000 0.00078 0.00081 0.00088 D4 3.14156 0.00000 0.00000 0.00024 0.00033 -3.14130 D5 0.00008 0.00000 0.00000 0.00072 0.00079 0.00088 D6 3.14157 0.00000 0.00000 -0.00022 -0.00026 3.14131 D7 -3.14143 0.00000 0.00000 0.00162 0.00174 -3.13969 D8 0.00006 0.00000 0.00000 0.00068 0.00068 0.00074 D9 -0.00020 -0.00001 0.00000 -0.00277 -0.00310 -0.00330 D10 -3.14116 0.00001 0.00000 0.00530 0.00561 -3.13555 D11 3.14128 -0.00001 0.00000 -0.00331 -0.00358 3.13770 D12 0.00032 0.00001 0.00000 0.00475 0.00513 0.00545 D13 3.14146 0.00000 0.00000 -0.00123 -0.00140 3.14007 D14 -0.00003 0.00000 0.00000 -0.00028 -0.00034 -0.00036 D15 -0.00004 0.00000 0.00000 -0.00092 -0.00102 -0.00106 D16 -3.14153 0.00000 0.00000 0.00003 0.00004 -3.14149 D17 -0.00012 0.00000 0.00000 -0.00074 -0.00082 -0.00094 D18 3.14096 -0.00001 0.00000 -0.00413 -0.00440 3.13656 D19 3.14156 0.00000 0.00000 -0.00043 -0.00045 3.14111 D20 -0.00055 -0.00001 0.00000 -0.00382 -0.00402 -0.00457 D21 3.04804 -0.00063 0.00019 -0.52734 -0.51807 2.52998 D22 -0.00032 0.00001 0.00000 0.00309 0.00156 0.00124 D23 0.00723 0.00004 -0.00001 0.03493 0.03684 0.04407 D24 2.14679 -0.00001 0.00004 0.02280 0.02347 2.17026 D25 -2.13474 0.00005 -0.00005 0.02786 0.02857 -2.10617 D26 -0.00695 -0.00006 0.00002 -0.04188 -0.04204 -0.04899 D27 -2.18361 -0.00004 -0.00004 -0.03979 -0.04167 -2.22528 D28 2.17155 -0.00011 0.00008 -0.04149 -0.04232 2.12923 D29 -3.11775 0.00017 -0.00004 0.13530 0.14030 -2.97744 D30 0.98878 0.00018 -0.00010 0.13739 0.14067 1.12945 D31 -0.93924 0.00012 0.00002 0.13570 0.14003 -0.79922 D32 0.00024 0.00001 0.00000 0.00254 0.00285 0.00309 D33 3.14114 -0.00001 0.00000 -0.00625 -0.00664 3.13451 D34 -3.14080 0.00001 0.00000 0.00619 0.00669 -3.13411 D35 0.00011 0.00000 0.00000 -0.00260 -0.00280 -0.00269 D36 3.13475 -0.00004 0.00001 -0.03400 -0.03456 3.10019 D37 1.05962 -0.00003 0.00002 -0.03152 -0.03108 1.02854 D38 -1.06865 0.00003 -0.00003 -0.00266 -0.00267 -1.07132 D39 -0.00738 -0.00005 0.00001 -0.03754 -0.03829 -0.04567 D40 -2.08251 -0.00004 0.00002 -0.03506 -0.03481 -2.11732 D41 2.07240 0.00003 -0.00002 -0.00620 -0.00640 2.06600 D42 -3.13469 0.00004 -0.00001 0.03668 0.03706 -3.09763 D43 -0.99975 0.00007 -0.00004 0.04355 0.04464 -0.95511 D44 1.01019 -0.00001 0.00002 0.01473 0.01509 1.02528 D45 0.00758 0.00006 -0.00002 0.04529 0.04630 0.05388 D46 2.14252 0.00009 -0.00004 0.05216 0.05388 2.19640 D47 -2.13073 0.00000 0.00001 0.02334 0.02433 -2.10640 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.245849 0.001800 NO RMS Displacement 0.035196 0.001200 NO Predicted change in Energy=-1.650607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973704 -1.136943 0.000539 2 6 0 -1.645527 -1.551226 0.012799 3 6 0 -2.245648 1.168257 -0.007622 4 6 0 -3.279110 0.234756 -0.009246 5 1 0 -3.777452 -1.871716 -0.002467 6 1 0 -1.410490 -2.615077 0.018571 7 1 0 -2.479214 2.233350 -0.016639 8 1 0 -4.317531 0.561368 -0.019110 9 8 0 1.494982 1.389895 0.065381 10 16 0 2.247656 -0.009986 0.099952 11 8 0 3.272284 -0.983563 -0.151951 12 6 0 -0.898431 0.752429 0.005003 13 6 0 -0.593564 -0.614337 0.017198 14 6 0 0.138918 1.836683 -0.001069 15 1 0 0.014606 2.500849 0.884169 16 1 0 0.054743 2.454196 -0.922685 17 6 0 0.778673 -1.168635 0.022384 18 1 0 0.899487 -1.869784 0.875564 19 1 0 0.916844 -1.810163 -0.874650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391343 0.000000 3 C 2.417453 2.784987 0.000000 4 C 1.405321 2.420498 1.392649 0.000000 5 H 1.088995 2.155934 3.404098 2.164628 0.000000 6 H 2.151475 1.089521 3.874506 3.407941 2.481036 7 H 3.406419 3.875424 1.090439 2.152734 4.305483 8 H 2.165761 3.406417 2.158969 1.088619 2.492361 9 O 5.134031 4.302994 3.747902 4.912420 6.200102 10 S 5.342520 4.188065 4.646462 5.533260 6.307016 11 O 6.249732 4.953207 5.924419 6.665241 7.107035 12 C 2.806511 2.421784 1.409988 2.436354 3.895504 13 C 2.436896 1.408690 2.430564 2.816703 3.423234 14 C 4.304750 3.829147 2.476488 3.774805 5.393531 15 H 4.790024 4.464822 2.771252 4.096576 5.855352 16 H 4.787496 4.450781 2.789763 4.107903 5.852011 17 C 3.752574 2.454223 3.822104 4.293729 4.610120 18 H 4.037863 2.706093 4.461120 4.761581 4.758644 19 H 4.044199 2.724034 4.429908 4.747278 4.775029 6 7 8 9 10 6 H 0.000000 7 H 4.964943 0.000000 8 H 4.306056 2.484942 0.000000 9 O 4.948107 4.063543 5.871874 0.000000 10 S 4.491676 5.233493 6.591078 1.589774 0.000000 11 O 4.961783 6.591401 7.746597 2.973102 1.435677 12 C 3.406242 2.166211 3.424519 2.477586 3.238542 13 C 2.161095 3.415573 3.905321 2.895046 2.905963 14 C 4.713727 2.648056 4.635374 1.429316 2.804848 15 H 5.380786 2.664986 4.831657 2.023894 3.450479 16 H 5.360075 2.700117 4.849333 2.045312 3.453528 17 C 2.623860 4.710504 5.382000 2.657258 1.872537 18 H 2.574080 5.389560 5.824794 3.411234 2.424455 19 H 2.619583 5.349709 5.809888 3.385007 2.441628 11 12 13 14 15 11 O 0.000000 12 C 4.520306 0.000000 13 C 3.887123 1.400408 0.000000 14 C 4.218357 1.500579 2.558196 0.000000 15 H 4.881305 2.159524 3.290273 1.113650 0.000000 16 H 4.771246 2.159898 3.274077 1.112558 1.807902 17 C 2.506540 2.550189 1.479968 3.072746 3.845982 18 H 2.733376 3.296420 2.131230 3.883922 4.459319 19 H 2.598781 3.261271 2.122905 3.829856 4.742605 16 17 18 19 16 H 0.000000 17 C 3.813415 0.000000 18 H 4.758582 1.110911 0.000000 19 H 4.350895 1.111449 1.751314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968537 -1.139051 -0.005319 2 6 0 1.639734 -1.551240 -0.020052 3 6 0 2.243889 1.166977 0.029361 4 6 0 3.275977 0.232012 0.019085 5 1 0 3.771205 -1.874981 -0.011666 6 1 0 1.403122 -2.614620 -0.037165 7 1 0 2.479037 2.231565 0.049736 8 1 0 4.314892 0.556984 0.030912 9 8 0 -1.496520 1.394848 -0.035318 10 16 0 -2.251307 -0.003471 -0.084115 11 8 0 -3.276974 -0.978270 0.158666 12 6 0 0.896043 0.753274 0.014277 13 6 0 0.589146 -0.612830 -0.012484 14 6 0 -0.139698 1.838904 0.033915 15 1 0 -0.015785 2.512595 -0.844153 16 1 0 -0.053180 2.446109 0.962139 17 6 0 -0.783912 -1.165039 -0.021614 18 1 0 -0.907086 -1.856576 -0.882270 19 1 0 -0.921632 -1.816204 0.868518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3517982 0.6610351 0.5201333 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 337.6769465006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000031 0.000392 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) = -0.462364751218E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 0.9987 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 -0.000919097 0.002905325 -0.000038885 2 6 -0.004641085 -0.001910492 0.000301645 3 6 -0.000154235 -0.001286269 0.000152878 4 6 0.001506664 -0.002262118 0.000006153 5 1 0.000202923 0.000210451 0.000004098 6 1 -0.000709642 -0.000226187 0.000017448 7 1 -0.000077113 -0.000641386 0.000003128 8 1 0.000618657 -0.000107072 0.000009035 9 8 0.000212286 0.001478023 -0.000266618 10 16 -0.006917375 -0.000392820 0.008198408 11 8 0.002115359 0.001560054 -0.005794453 12 6 -0.000157017 0.001030056 -0.000280211 13 6 0.002913783 0.004280279 0.000079708 14 6 -0.001895230 -0.000748387 -0.002449635 15 1 0.002281552 -0.001061067 -0.001155378 16 1 0.002312773 -0.001476469 0.001241310 17 6 0.000110047 -0.003364552 -0.000028926 18 1 0.001196144 0.001097610 -0.000539502 19 1 0.002000606 0.000915022 0.000539800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008198408 RMS 0.002205945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006528741 RMS 0.001548714 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03931 0.00447 0.00775 0.01078 0.01558 Eigenvalues --- 0.01694 0.01803 0.02028 0.02050 0.02077 Eigenvalues --- 0.02129 0.02133 0.02165 0.03822 0.05159 Eigenvalues --- 0.06690 0.08021 0.10290 0.11787 0.12254 Eigenvalues --- 0.12845 0.13253 0.15960 0.15998 0.16003 Eigenvalues --- 0.16280 0.17968 0.20906 0.22012 0.22856 Eigenvalues --- 0.23222 0.24561 0.25431 0.29469 0.32274 Eigenvalues --- 0.32677 0.32810 0.32888 0.33711 0.34826 Eigenvalues --- 0.34921 0.34967 0.35105 0.37352 0.39293 Eigenvalues --- 0.41035 0.43514 0.45928 0.47152 0.62589 Eigenvalues --- 1.01247 RFO step: Lambda=-4.26277026D-02 EMin=-3.93051579D-02 I= 1 Eig= -3.93D-02 Dot1= -7.09D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.09D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.40D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09005638 RMS(Int)= 0.01178062 Iteration 2 RMS(Cart)= 0.01123373 RMS(Int)= 0.00376316 Iteration 3 RMS(Cart)= 0.00033796 RMS(Int)= 0.00375043 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00375043 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00375043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 -0.00054 0.00000 -0.02848 -0.02861 2.60065 R2 2.65567 -0.00365 0.00000 -0.06347 -0.06353 2.59214 R3 2.05790 -0.00029 0.00000 -0.00765 -0.00765 2.05025 R4 2.05890 0.00007 0.00000 0.00219 0.00219 2.06108 R5 2.66204 0.00532 0.00000 0.10576 0.10568 2.76772 R6 2.63173 -0.00146 0.00000 -0.04890 -0.04883 2.58289 R7 2.06063 -0.00061 0.00000 -0.01679 -0.01679 2.04384 R8 2.66449 -0.00093 0.00000 -0.01938 -0.01925 2.64525 R9 2.05719 -0.00062 0.00000 -0.01721 -0.01721 2.03998 R10 3.00424 -0.00318 0.00000 -0.14993 -0.14854 2.85570 R11 2.70102 -0.00426 0.00000 -0.05896 -0.05897 2.64205 R12 2.71304 0.00147 0.00000 -0.01842 -0.01842 2.69462 R13 3.53858 -0.00110 0.00000 0.03134 0.03309 3.57168 R14 2.64639 0.00012 0.00000 -0.01369 -0.01539 2.63100 R15 2.83568 -0.00069 0.00000 -0.04039 -0.04210 2.79359 R16 2.79673 0.00278 0.00000 0.04775 0.04745 2.84418 R17 2.10449 -0.00181 0.00000 -0.05007 -0.05007 2.05442 R18 2.10243 -0.00202 0.00000 -0.05263 -0.05263 2.04980 R19 2.09932 -0.00098 0.00000 -0.04370 -0.04370 2.05562 R20 2.10033 -0.00072 0.00000 -0.04033 -0.04033 2.06000 A1 2.09226 0.00011 0.00000 -0.00506 -0.00559 2.08667 A2 2.09864 -0.00003 0.00000 0.00252 0.00279 2.10143 A3 2.09228 -0.00007 0.00000 0.00254 0.00280 2.09508 A4 2.09061 -0.00075 0.00000 -0.03050 -0.03023 2.06038 A5 2.11164 -0.00004 0.00000 0.01991 0.01938 2.13102 A6 2.08093 0.00078 0.00000 0.01058 0.01085 2.09179 A7 2.08951 -0.00077 0.00000 -0.01745 -0.01738 2.07213 A8 2.10758 0.00110 0.00000 0.02913 0.02900 2.13657 A9 2.08609 -0.00033 0.00000 -0.01168 -0.01161 2.07448 A10 2.08632 0.00086 0.00000 0.00858 0.00825 2.09457 A11 2.09464 -0.00034 0.00000 0.00115 0.00131 2.09595 A12 2.10223 -0.00051 0.00000 -0.00972 -0.00956 2.09267 A13 2.38248 -0.00112 0.00000 0.00730 0.01124 2.39372 A14 2.76851 -0.00653 0.00000 -0.11749 -0.11536 2.65316 A15 1.74420 0.00262 0.00000 0.05153 0.04452 1.78872 A16 1.70421 0.00254 0.00000 -0.00786 -0.02487 1.67934 A17 2.08969 -0.00016 0.00000 0.00548 0.00672 2.09640 A18 2.03464 -0.00008 0.00000 -0.02061 -0.01916 2.01548 A19 2.15885 0.00024 0.00000 0.01512 0.01244 2.17129 A20 2.07888 -0.00186 0.00000 -0.05804 -0.05775 2.02113 A21 2.03010 0.00265 0.00000 0.06008 0.06086 2.09096 A22 2.17416 -0.00079 0.00000 -0.00211 -0.00323 2.17093 A23 2.01509 0.00127 0.00000 0.00232 0.00255 2.01763 A24 1.82903 -0.00231 0.00000 -0.11401 -0.11361 1.71542 A25 1.85854 -0.00190 0.00000 -0.10358 -0.10210 1.75644 A26 1.92894 0.00108 0.00000 0.08143 0.07597 2.00491 A27 1.93061 0.00136 0.00000 0.08460 0.08166 2.01227 A28 1.89548 0.00021 0.00000 0.03742 0.02561 1.92109 A29 2.08953 -0.00229 0.00000 -0.07665 -0.07103 2.01850 A30 1.84772 -0.00090 0.00000 -0.09028 -0.08950 1.75822 A31 1.86822 -0.00053 0.00000 -0.09404 -0.09214 1.77607 A32 1.91762 0.00243 0.00000 0.11084 0.10410 2.02172 A33 1.90564 0.00155 0.00000 0.11255 0.10180 2.00743 A34 1.81525 -0.00011 0.00000 0.04656 0.03325 1.84850 D1 -3.13969 0.00007 0.00000 0.00206 0.00234 -3.13734 D2 0.00132 0.00008 0.00000 0.00116 0.00131 0.00263 D3 0.00088 0.00003 0.00000 0.00096 0.00110 0.00198 D4 -3.14130 0.00003 0.00000 0.00006 0.00007 -3.14123 D5 0.00088 0.00001 0.00000 -0.00095 -0.00101 -0.00014 D6 3.14131 -0.00003 0.00000 -0.00078 -0.00085 3.14046 D7 -3.13969 0.00005 0.00000 0.00015 0.00022 -3.13947 D8 0.00074 0.00001 0.00000 0.00032 0.00039 0.00113 D9 -0.00330 -0.00011 0.00000 0.00015 0.00003 -0.00327 D10 -3.13555 0.00023 0.00000 0.00828 0.00911 -3.12645 D11 3.13770 -0.00010 0.00000 -0.00077 -0.00103 3.13667 D12 0.00545 0.00024 0.00000 0.00737 0.00804 0.01350 D13 3.14007 -0.00006 0.00000 0.00026 0.00032 3.14038 D14 -0.00036 -0.00002 0.00000 0.00008 0.00015 -0.00022 D15 -0.00106 -0.00006 0.00000 -0.00049 -0.00057 -0.00163 D16 -3.14149 -0.00001 0.00000 -0.00067 -0.00074 3.14096 D17 -0.00094 0.00001 0.00000 0.00164 0.00179 0.00084 D18 3.13656 -0.00011 0.00000 0.00061 0.00085 3.13741 D19 3.14111 0.00002 0.00000 0.00089 0.00091 -3.14117 D20 -0.00457 -0.00010 0.00000 -0.00014 -0.00003 -0.00460 D21 2.52998 -0.00121 0.00000 -0.26727 -0.25563 2.27434 D22 0.00124 0.00003 0.00000 -0.00865 -0.00947 -0.00823 D23 0.04407 0.00067 0.00000 0.03459 0.03725 0.08132 D24 2.17026 0.00113 0.00000 0.05625 0.05360 2.22387 D25 -2.10617 -0.00049 0.00000 0.00274 0.00767 -2.09850 D26 -0.04899 -0.00071 0.00000 -0.02408 -0.02483 -0.07383 D27 -2.22528 -0.00154 0.00000 -0.03861 -0.04193 -2.26721 D28 2.12923 -0.00080 0.00000 -0.01261 -0.01454 2.11469 D29 -2.97744 0.00336 0.00000 0.12026 0.12752 -2.84992 D30 1.12945 0.00252 0.00000 0.10572 0.11043 1.23988 D31 -0.79922 0.00326 0.00000 0.13173 0.13782 -0.66140 D32 0.00309 0.00006 0.00000 -0.00158 -0.00158 0.00151 D33 3.13451 -0.00029 0.00000 -0.01012 -0.01077 3.12373 D34 -3.13411 0.00020 0.00000 -0.00039 -0.00047 -3.13458 D35 -0.00269 -0.00016 0.00000 -0.00893 -0.00967 -0.01236 D36 3.10019 -0.00052 0.00000 -0.02444 -0.02608 3.07411 D37 1.02854 0.00081 0.00000 0.06169 0.06510 1.09365 D38 -1.07132 -0.00104 0.00000 -0.09376 -0.09703 -1.16835 D39 -0.04567 -0.00065 0.00000 -0.02554 -0.02708 -0.07276 D40 -2.11732 0.00068 0.00000 0.06059 0.06410 -2.05322 D41 2.06600 -0.00117 0.00000 -0.09486 -0.09803 1.96797 D42 -3.09763 0.00040 0.00000 0.02381 0.02336 -3.07427 D43 -0.95511 -0.00047 0.00000 -0.06270 -0.06791 -1.02302 D44 1.02528 0.00155 0.00000 0.11354 0.11941 1.14469 D45 0.05388 0.00077 0.00000 0.03275 0.03354 0.08742 D46 2.19640 -0.00010 0.00000 -0.05377 -0.05773 2.13867 D47 -2.10640 0.00192 0.00000 0.12248 0.12959 -1.97681 Item Value Threshold Converged? Maximum Force 0.006529 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.346305 0.001800 NO RMS Displacement 0.088263 0.001200 NO Predicted change in Energy=-1.407866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036726 -1.108376 0.002306 2 6 0 -1.738848 -1.565436 0.025584 3 6 0 -2.233870 1.123260 -0.017198 4 6 0 -3.278387 0.241701 -0.019167 5 1 0 -3.865457 -1.808589 -0.001240 6 1 0 -1.574925 -2.643650 0.038260 7 1 0 -2.448235 2.183198 -0.035531 8 1 0 -4.293074 0.609641 -0.038568 9 8 0 1.439415 1.375255 0.111232 10 16 0 2.193916 0.066811 0.159601 11 8 0 3.239920 -0.800306 -0.273134 12 6 0 -0.898450 0.704378 0.008152 13 6 0 -0.592650 -0.653686 0.031580 14 6 0 0.107927 1.787213 0.001017 15 1 0 0.076004 2.446837 0.864601 16 1 0 0.153936 2.371168 -0.911928 17 6 0 0.805788 -1.210099 0.037585 18 1 0 1.053911 -1.859772 0.874032 19 1 0 1.087327 -1.759194 -0.861061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376203 0.000000 3 C 2.371742 2.734221 0.000000 4 C 1.371703 2.374432 1.366809 0.000000 5 H 1.084945 2.140633 3.355305 2.132759 0.000000 6 H 2.120193 1.090677 3.824513 3.351168 2.438324 7 H 3.343982 3.815655 1.081553 2.111594 4.236042 8 H 2.128771 3.355466 2.122401 1.079513 2.456031 9 O 5.120169 4.330861 3.684158 4.853824 6.187987 10 S 5.363341 4.260144 4.555505 5.478015 6.344998 11 O 6.290235 5.046066 5.807580 6.605952 7.181708 12 C 2.803272 2.420461 1.399804 2.424647 3.888215 13 C 2.486184 1.464614 2.419405 2.831515 3.470755 14 C 4.274726 3.827719 2.434169 3.722383 5.358878 15 H 4.803351 4.482853 2.804450 4.110426 5.864592 16 H 4.808677 4.467484 2.838914 4.136725 5.869858 17 C 3.844022 2.569354 3.832373 4.334908 4.709588 18 H 4.249448 2.933598 4.527944 4.897223 4.996889 19 H 4.263423 2.968324 4.477834 4.875636 5.027106 6 7 8 9 10 6 H 0.000000 7 H 4.905770 0.000000 8 H 4.240064 2.424772 0.000000 9 O 5.024258 3.973429 5.785330 0.000000 10 S 4.643866 5.105559 6.512679 1.511171 0.000000 11 O 5.165038 6.427508 7.667397 2.850021 1.425930 12 C 3.415819 2.142580 3.396267 2.434403 3.161037 13 C 2.219204 3.390518 3.910762 2.872670 2.881051 14 C 4.739823 2.586910 4.555991 1.398112 2.708557 15 H 5.414929 2.692866 4.824919 1.890699 3.262989 16 H 5.388898 2.752217 4.862266 1.921239 3.258797 17 C 2.779004 4.701965 5.414393 2.662887 1.890050 18 H 2.867709 5.425674 5.959957 3.346024 2.349840 19 H 2.945951 5.359492 5.936042 3.300620 2.366556 11 12 13 14 15 11 O 0.000000 12 C 4.412403 0.000000 13 C 3.847458 1.392265 0.000000 14 C 4.071829 1.478302 2.539632 0.000000 15 H 4.674264 2.172378 3.279369 1.087152 0.000000 16 H 4.470974 2.175374 3.255356 1.084708 1.779847 17 C 2.487866 2.563302 1.505078 3.077698 3.819649 18 H 2.686464 3.337114 2.208060 3.867498 4.416251 19 H 2.428741 3.281468 2.200290 3.778810 4.657400 16 17 18 19 16 H 0.000000 17 C 3.761910 0.000000 18 H 4.679793 1.087788 0.000000 19 H 4.234820 1.090108 1.738327 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 3.038788 -1.036975 -0.005042 2 6 0 1.754123 -1.529530 -0.035976 3 6 0 2.174111 1.170731 0.054390 4 6 0 3.242775 0.318717 0.040327 5 1 0 3.886701 -1.713780 -0.014232 6 1 0 1.620280 -2.611498 -0.067748 7 1 0 2.358891 2.235736 0.091475 8 1 0 4.246839 0.714381 0.065901 9 8 0 -1.504874 1.322531 -0.068239 10 16 0 -2.222684 -0.005361 -0.139579 11 8 0 -3.243766 -0.908827 0.278054 12 6 0 0.850854 0.715323 0.022077 13 6 0 0.582973 -0.650105 -0.025367 14 6 0 -0.185282 1.769402 0.048805 15 1 0 -0.172475 2.444883 -0.802935 16 1 0 -0.246760 2.335553 0.971997 17 6 0 -0.799431 -1.245067 -0.040760 18 1 0 -1.030075 -1.886452 -0.888529 19 1 0 -1.064805 -1.817656 0.848089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4503789 0.6627098 0.5272963 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 339.4715111065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001146 0.000357 -0.008461 Ang= 0.98 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) = -0.337127406873E-01 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9990 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 0.002208976 -0.029448974 0.000416688 2 6 0.042103522 0.006488290 0.001004397 3 6 0.003220621 0.020021740 0.000192105 4 6 -0.021804731 0.019708652 -0.000512096 5 1 -0.002412779 -0.003546035 0.000009888 6 1 0.005365501 0.002309180 0.000086226 7 1 -0.000610223 0.007151981 -0.000147143 8 1 -0.007253909 0.002594090 -0.000172012 9 8 0.020168612 0.008027900 0.002780804 10 16 0.013174840 -0.022529102 0.016659359 11 8 0.013393816 -0.004331430 -0.011719267 12 6 0.004825631 -0.009073598 -0.000565480 13 6 -0.013385875 -0.034983257 -0.000956171 14 6 -0.000449542 0.009319382 -0.005094145 15 1 -0.013341872 0.011767499 0.011313745 16 1 -0.012224567 0.009728458 -0.013540093 17 6 -0.016169030 0.022130087 0.001306904 18 1 -0.008634890 -0.007859517 0.005609950 19 1 -0.008174102 -0.007475348 -0.006673660 ------------------------------------------------------------------- Cartesian Forces: Max 0.042103522 RMS 0.012898241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041309599 RMS 0.010719009 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 ITU= 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81860. Iteration 1 RMS(Cart)= 0.06968674 RMS(Int)= 0.00392354 Iteration 2 RMS(Cart)= 0.00508997 RMS(Int)= 0.00054656 Iteration 3 RMS(Cart)= 0.00003355 RMS(Int)= 0.00054509 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00054509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60065 0.01274 0.02342 0.00000 0.02344 2.62409 R2 2.59214 0.04015 0.05200 0.00000 0.05202 2.64416 R3 2.05025 0.00413 0.00627 0.00000 0.00627 2.05651 R4 2.06108 -0.00148 -0.00179 0.00000 -0.00179 2.05929 R5 2.76772 -0.03725 -0.08651 0.00000 -0.08651 2.68121 R6 2.58289 0.02422 0.03997 0.00000 0.03997 2.62286 R7 2.04384 0.00713 0.01375 0.00000 0.01375 2.05758 R8 2.64525 0.01769 0.01575 0.00000 0.01573 2.66098 R9 2.03998 0.00771 0.01409 0.00000 0.01409 2.05407 R10 2.85570 0.03289 0.12159 0.00000 0.12140 2.97710 R11 2.64205 0.04131 0.04827 0.00000 0.04829 2.69034 R12 2.69462 0.01602 0.01508 0.00000 0.01508 2.70970 R13 3.57168 0.00861 -0.02709 0.00000 -0.02735 3.54432 R14 2.63100 0.01176 0.01260 0.00000 0.01283 2.64383 R15 2.79359 0.01484 0.03446 0.00000 0.03473 2.82831 R16 2.84418 -0.02427 -0.03884 0.00000 -0.03883 2.80536 R17 2.05442 0.01652 0.04099 0.00000 0.04099 2.09541 R18 2.04980 0.01611 0.04308 0.00000 0.04308 2.09288 R19 2.05562 0.00704 0.03577 0.00000 0.03577 2.09139 R20 2.06000 0.00716 0.03301 0.00000 0.03301 2.09302 A1 2.08667 0.00007 0.00458 0.00000 0.00465 2.09132 A2 2.10143 -0.00122 -0.00228 0.00000 -0.00232 2.09911 A3 2.09508 0.00114 -0.00229 0.00000 -0.00233 2.09275 A4 2.06038 0.00488 0.02475 0.00000 0.02471 2.08509 A5 2.13102 0.00190 -0.01586 0.00000 -0.01580 2.11522 A6 2.09179 -0.00677 -0.00888 0.00000 -0.00892 2.08287 A7 2.07213 0.00557 0.01423 0.00000 0.01422 2.08635 A8 2.13657 -0.00946 -0.02374 0.00000 -0.02372 2.11285 A9 2.07448 0.00389 0.00951 0.00000 0.00950 2.08398 A10 2.09457 -0.00809 -0.00675 0.00000 -0.00670 2.08787 A11 2.09595 0.00401 -0.00107 0.00000 -0.00110 2.09485 A12 2.09267 0.00408 0.00783 0.00000 0.00780 2.10047 A13 2.39372 -0.00369 -0.00920 0.00000 -0.00978 2.38394 A14 2.65316 -0.00684 0.09443 0.00000 0.09446 2.74762 A15 1.78872 -0.00628 -0.03645 0.00000 -0.03548 1.75324 A16 1.67934 0.01004 0.02036 0.00000 0.02275 1.70209 A17 2.09640 0.00029 -0.00550 0.00000 -0.00569 2.09072 A18 2.01548 -0.00134 0.01569 0.00000 0.01549 2.03097 A19 2.17129 0.00104 -0.01018 0.00000 -0.00980 2.16148 A20 2.02113 0.01529 0.04727 0.00000 0.04725 2.06838 A21 2.09096 -0.02382 -0.04982 0.00000 -0.04989 2.04107 A22 2.17093 0.00853 0.00264 0.00000 0.00274 2.17368 A23 2.01763 -0.01049 -0.00208 0.00000 -0.00209 2.01555 A24 1.71542 0.01306 0.09300 0.00000 0.09304 1.80847 A25 1.75644 0.01369 0.08358 0.00000 0.08344 1.83988 A26 2.00491 -0.00626 -0.06219 0.00000 -0.06151 1.94340 A27 2.01227 -0.00609 -0.06685 0.00000 -0.06649 1.94578 A28 1.92109 0.00096 -0.02096 0.00000 -0.01919 1.90190 A29 2.01850 0.01075 0.05815 0.00000 0.05744 2.07594 A30 1.75822 0.00292 0.07327 0.00000 0.07327 1.83149 A31 1.77607 0.00552 0.07543 0.00000 0.07526 1.85133 A32 2.02172 -0.00844 -0.08522 0.00000 -0.08439 1.93733 A33 2.00743 -0.01079 -0.08333 0.00000 -0.08190 1.92553 A34 1.84850 0.00284 -0.02722 0.00000 -0.02525 1.82324 D1 -3.13734 -0.00003 -0.00192 0.00000 -0.00196 -3.13930 D2 0.00263 0.00008 -0.00107 0.00000 -0.00110 0.00153 D3 0.00198 -0.00002 -0.00090 0.00000 -0.00092 0.00106 D4 -3.14123 0.00009 -0.00005 0.00000 -0.00006 -3.14129 D5 -0.00014 0.00011 0.00083 0.00000 0.00084 0.00070 D6 3.14046 -0.00003 0.00070 0.00000 0.00071 3.14117 D7 -3.13947 0.00010 -0.00018 0.00000 -0.00020 -3.13967 D8 0.00113 -0.00003 -0.00032 0.00000 -0.00033 0.00080 D9 -0.00327 -0.00030 -0.00003 0.00000 0.00000 -0.00327 D10 -3.12645 0.00005 -0.00746 0.00000 -0.00758 -3.13402 D11 3.13667 -0.00017 0.00085 0.00000 0.00089 3.13756 D12 0.01350 0.00018 -0.00658 0.00000 -0.00669 0.00681 D13 3.14038 -0.00021 -0.00026 0.00000 -0.00026 3.14013 D14 -0.00022 -0.00007 -0.00012 0.00000 -0.00012 -0.00034 D15 -0.00163 -0.00005 0.00046 0.00000 0.00048 -0.00115 D16 3.14096 0.00008 0.00060 0.00000 0.00061 3.14157 D17 0.00084 -0.00014 -0.00146 0.00000 -0.00149 -0.00064 D18 3.13741 -0.00038 -0.00070 0.00000 -0.00071 3.13670 D19 -3.14117 0.00001 -0.00074 0.00000 -0.00075 3.14127 D20 -0.00460 -0.00023 0.00003 0.00000 0.00003 -0.00457 D21 2.27434 -0.00166 0.20926 0.00000 0.20777 2.48211 D22 -0.00823 -0.00052 0.00775 0.00000 0.00775 -0.00048 D23 0.08132 0.00060 -0.03049 0.00000 -0.03081 0.05051 D24 2.22387 -0.00336 -0.04388 0.00000 -0.04350 2.18037 D25 -2.09850 0.00429 -0.00628 0.00000 -0.00691 -2.10542 D26 -0.07383 -0.00103 0.02033 0.00000 0.02054 -0.05329 D27 -2.26721 0.00120 0.03432 0.00000 0.03495 -2.23226 D28 2.11469 -0.00414 0.01190 0.00000 0.01225 2.12694 D29 -2.84992 0.00469 -0.10439 0.00000 -0.10559 -2.95551 D30 1.23988 0.00692 -0.09040 0.00000 -0.09118 1.14870 D31 -0.66140 0.00159 -0.11282 0.00000 -0.11388 -0.77528 D32 0.00151 0.00032 0.00129 0.00000 0.00128 0.00279 D33 3.12373 -0.00042 0.00882 0.00000 0.00892 3.13265 D34 -3.13458 0.00059 0.00039 0.00000 0.00037 -3.13422 D35 -0.01236 -0.00015 0.00791 0.00000 0.00800 -0.00436 D36 3.07411 -0.00038 0.02135 0.00000 0.02159 3.09569 D37 1.09365 -0.00559 -0.05329 0.00000 -0.05387 1.03978 D38 -1.16835 0.00527 0.07943 0.00000 0.07998 -1.08837 D39 -0.07276 -0.00064 0.02217 0.00000 0.02242 -0.05034 D40 -2.05322 -0.00584 -0.05247 0.00000 -0.05303 -2.10625 D41 1.96797 0.00502 0.08025 0.00000 0.08081 2.04879 D42 -3.07427 0.00163 -0.01912 0.00000 -0.01909 -3.09336 D43 -1.02302 0.00747 0.05559 0.00000 0.05644 -0.96658 D44 1.14469 -0.00576 -0.09775 0.00000 -0.09874 1.04595 D45 0.08742 0.00198 -0.02746 0.00000 -0.02762 0.05980 D46 2.13867 0.00782 0.04726 0.00000 0.04791 2.18658 D47 -1.97681 -0.00541 -0.10608 0.00000 -0.10727 -2.08408 Item Value Threshold Converged? Maximum Force 0.041310 0.000450 NO RMS Force 0.010719 0.000300 NO Maximum Displacement 0.281455 0.001800 NO RMS Displacement 0.072147 0.001200 NO Predicted change in Energy=-7.530342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985837 -1.131701 0.000771 2 6 0 -1.663132 -1.554170 0.014950 3 6 0 -2.243597 1.160314 -0.009186 4 6 0 -3.279321 0.236355 -0.010975 5 1 0 -3.794359 -1.860119 -0.002391 6 1 0 -1.441187 -2.621037 0.021878 7 1 0 -2.473576 2.224524 -0.019725 8 1 0 -4.313526 0.570698 -0.022485 9 8 0 1.484944 1.387720 0.073795 10 16 0 2.237520 0.004172 0.110544 11 8 0 3.270318 -0.949245 -0.173037 12 6 0 -0.898556 0.743811 0.005669 13 6 0 -0.593849 -0.621587 0.019669 14 6 0 0.133128 1.828080 -0.000377 15 1 0 0.026099 2.492036 0.881236 16 1 0 0.072956 2.440115 -0.921442 17 6 0 0.782942 -1.176789 0.025021 18 1 0 0.927814 -1.869862 0.875599 19 1 0 0.948741 -1.802963 -0.873392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388607 0.000000 3 C 2.409223 2.775958 0.000000 4 C 1.399231 2.412202 1.387959 0.000000 5 H 1.088260 2.153146 3.395280 2.158828 0.000000 6 H 2.145812 1.089730 3.865675 3.397720 2.473258 7 H 3.395155 3.864783 1.088827 2.145255 4.292910 8 H 2.159041 3.397212 2.152309 1.086967 2.485721 9 O 5.132320 4.309126 3.736391 4.902148 6.198815 10 S 5.346562 4.201506 4.629407 5.523062 6.314421 11 O 6.261229 4.973953 5.905959 6.658054 7.125201 12 C 2.806121 2.421854 1.408130 2.434303 3.894380 13 C 2.445850 1.418837 2.428512 2.819355 3.431867 14 C 4.299797 3.829674 2.468767 3.765436 5.387762 15 H 4.793584 4.469422 2.778102 4.099993 5.858153 16 H 4.792136 4.454788 2.799378 4.113790 5.856005 17 C 3.769127 2.475035 3.824024 4.301192 4.628108 18 H 4.077606 2.748341 4.474668 4.787708 4.803112 19 H 4.086032 2.770005 4.440595 4.772744 4.822749 6 7 8 9 10 6 H 0.000000 7 H 4.954494 0.000000 8 H 4.294120 2.473978 0.000000 9 O 4.963373 4.047081 5.856539 0.000000 10 S 4.520229 5.209737 6.576842 1.575413 0.000000 11 O 5.003115 6.564193 7.736122 2.951253 1.433909 12 C 3.408359 2.161907 3.419471 2.469885 3.223824 13 C 2.171586 3.411051 3.906317 2.891648 2.901118 14 C 4.719492 2.636749 4.621064 1.423666 2.787007 15 H 5.388407 2.670519 4.831211 1.999926 3.416697 16 H 5.366352 2.710055 4.852223 2.022806 3.418208 17 C 2.651908 4.709123 5.387945 2.659303 1.875575 18 H 2.627788 5.397690 5.851028 3.400754 2.410943 19 H 2.680021 5.353657 5.835217 3.371222 2.427924 11 12 13 14 15 11 O 0.000000 12 C 4.503098 0.000000 13 C 3.882820 1.399055 0.000000 14 C 4.193484 1.496679 2.555341 0.000000 15 H 4.845500 2.162844 3.289571 1.108843 0.000000 16 H 4.719216 2.163520 3.271748 1.107506 1.804035 17 C 2.505602 2.552747 1.484531 3.074434 3.842680 18 H 2.726628 3.305101 2.146222 3.882478 4.454130 19 H 2.570808 3.266697 2.138409 3.822545 4.730433 16 17 18 19 16 H 0.000000 17 C 3.805505 0.000000 18 H 4.747214 1.106717 0.000000 19 H 4.332783 1.107578 1.750395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982476 -1.120402 -0.005462 2 6 0 1.661452 -1.547977 -0.023009 3 6 0 2.231082 1.168313 0.033882 4 6 0 3.270498 0.248573 0.022792 5 1 0 3.793910 -1.845547 -0.012443 6 1 0 1.443770 -2.615561 -0.042820 7 1 0 2.456814 2.233227 0.057260 8 1 0 4.303372 0.586903 0.036985 9 8 0 -1.498456 1.381735 -0.041049 10 16 0 -2.245541 -0.004267 -0.093850 11 8 0 -3.274102 -0.965262 0.179366 12 6 0 0.887699 0.746621 0.015765 13 6 0 0.588440 -0.619714 -0.014693 14 6 0 -0.148307 1.826576 0.036667 15 1 0 -0.045218 2.501804 -0.836817 16 1 0 -0.089248 2.427414 0.965146 17 6 0 -0.786125 -1.180338 -0.024980 18 1 0 -0.929456 -1.863420 -0.883861 19 1 0 -0.948111 -1.818231 0.865851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3695169 0.6610784 0.5212147 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 337.9559163042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000156 0.000072 -0.001582 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000980 -0.000281 0.006877 Ang= -0.80 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) = -0.468714265396E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9986 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 -0.000086840 -0.002465567 0.000000510 2 6 0.004691997 0.000688116 0.000396399 3 6 0.000196327 0.002421384 0.000176142 4 6 -0.002544026 0.001305759 -0.000036603 5 1 -0.000242107 -0.000470784 0.000003886 6 1 0.000450004 0.000375599 0.000024860 7 1 -0.000190735 0.000741905 -0.000013043 8 1 -0.000793190 0.000323439 -0.000011544 9 8 0.003740441 0.002107291 0.000059775 10 16 -0.003541793 -0.003415001 0.009701627 11 8 0.003691424 0.000327104 -0.006745548 12 6 0.000890214 -0.000683650 -0.000317176 13 6 -0.000445810 -0.003922270 -0.000095577 14 6 -0.001041118 0.000954859 -0.002907781 15 1 -0.000511035 0.000891276 0.000824014 16 1 -0.000442504 0.000327418 -0.000997131 17 6 -0.002655061 0.001188653 0.000003509 18 1 -0.000921874 -0.000287020 0.000345527 19 1 -0.000244315 -0.000408512 -0.000411847 ------------------------------------------------------------------- Cartesian Forces: Max 0.009701627 RMS 0.002220846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384157 RMS 0.001454165 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 ITU= 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00773 0.01110 0.01558 0.01706 Eigenvalues --- 0.01807 0.02028 0.02050 0.02076 0.02129 Eigenvalues --- 0.02134 0.02165 0.03893 0.05178 0.05743 Eigenvalues --- 0.07029 0.08902 0.10114 0.11880 0.12170 Eigenvalues --- 0.12872 0.14715 0.15976 0.16000 0.16025 Eigenvalues --- 0.16355 0.18648 0.22008 0.22320 0.23220 Eigenvalues --- 0.24281 0.25061 0.27785 0.32041 0.32630 Eigenvalues --- 0.32684 0.32813 0.33309 0.34716 0.34892 Eigenvalues --- 0.34962 0.35086 0.35772 0.37619 0.40937 Eigenvalues --- 0.43118 0.45896 0.46966 0.54702 0.62613 Eigenvalues --- 1.01554 RFO step: Lambda=-4.64915274D-03 EMin= 3.07378249D-03 Quartic linear search produced a step of -0.00466. Iteration 1 RMS(Cart)= 0.04635886 RMS(Int)= 0.03814952 Iteration 2 RMS(Cart)= 0.02352556 RMS(Int)= 0.01575154 Iteration 3 RMS(Cart)= 0.01383816 RMS(Int)= 0.00799824 Iteration 4 RMS(Cart)= 0.00078853 RMS(Int)= 0.00796653 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00796650 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00796650 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00796650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00170 0.00002 -0.00150 -0.00122 2.62287 R2 2.64416 0.00378 0.00005 -0.00836 -0.00811 2.63606 R3 2.05651 0.00049 0.00001 -0.00100 -0.00099 2.05552 R4 2.05929 -0.00028 0.00000 -0.00034 -0.00034 2.05895 R5 2.68121 -0.00383 -0.00009 0.00853 0.00851 2.68972 R6 2.62286 0.00287 0.00004 -0.00373 -0.00375 2.61911 R7 2.05758 0.00077 0.00001 -0.00161 -0.00159 2.05599 R8 2.66098 0.00235 0.00002 -0.00416 -0.00440 2.65658 R9 2.05407 0.00085 0.00001 -0.00142 -0.00141 2.05266 R10 2.97710 0.00232 0.00013 0.03487 0.03937 3.01647 R11 2.69034 0.00333 0.00005 -0.02894 -0.02904 2.66130 R12 2.70970 0.00378 0.00002 0.00929 0.00930 2.71900 R13 3.54432 0.00053 -0.00003 -0.02860 -0.02329 3.52103 R14 2.64383 0.00185 0.00001 -0.00016 -0.00579 2.63804 R15 2.82831 0.00176 0.00003 0.00216 -0.00308 2.82523 R16 2.80536 -0.00294 -0.00004 0.00896 0.00809 2.81344 R17 2.09541 0.00124 0.00004 0.00054 0.00058 2.09599 R18 2.09288 0.00103 0.00004 -0.00394 -0.00389 2.08899 R19 2.09139 0.00032 0.00004 0.00121 0.00125 2.09264 R20 2.09302 0.00053 0.00003 0.00485 0.00488 2.09790 A1 2.09132 0.00008 0.00000 0.00101 0.00084 2.09217 A2 2.09911 -0.00023 0.00000 0.00028 0.00037 2.09948 A3 2.09275 0.00015 0.00000 -0.00129 -0.00121 2.09154 A4 2.08509 0.00039 0.00003 -0.00236 -0.00218 2.08292 A5 2.11522 0.00029 -0.00002 -0.00330 -0.00363 2.11160 A6 2.08287 -0.00068 -0.00001 0.00566 0.00580 2.08867 A7 2.08635 0.00043 0.00001 -0.00165 -0.00116 2.08520 A8 2.11285 -0.00092 -0.00002 0.00072 -0.00026 2.11259 A9 2.08398 0.00049 0.00001 0.00093 0.00142 2.08540 A10 2.08787 -0.00082 -0.00001 0.00309 0.00258 2.09045 A11 2.09485 0.00047 0.00000 -0.00227 -0.00202 2.09283 A12 2.10047 0.00034 0.00001 -0.00082 -0.00057 2.09990 A13 2.38394 -0.00171 -0.00001 -0.02157 -0.00602 2.37792 A14 2.74762 -0.00638 0.00010 -0.17273 -0.17646 2.57116 A15 1.75324 0.00107 -0.00004 0.00466 -0.01706 1.73618 A16 1.70209 0.00366 0.00001 0.00831 -0.05174 1.65035 A17 2.09072 -0.00009 0.00000 -0.00088 0.00114 2.09185 A18 2.03097 -0.00007 0.00002 0.00461 0.00830 2.03928 A19 2.16148 0.00016 -0.00001 -0.00374 -0.00946 2.15203 A20 2.06838 0.00146 0.00005 -0.00065 -0.00069 2.06769 A21 2.04107 -0.00232 -0.00005 0.01202 0.01310 2.05417 A22 2.17368 0.00085 0.00000 -0.01154 -0.01276 2.16092 A23 2.01555 -0.00055 0.00000 0.01779 0.01587 2.03142 A24 1.80847 0.00023 0.00010 -0.01366 -0.01315 1.79532 A25 1.83988 0.00075 0.00009 0.01940 0.02000 1.85989 A26 1.94340 -0.00030 -0.00007 -0.00723 -0.01033 1.93307 A27 1.94578 -0.00008 -0.00007 -0.00045 0.00290 1.94868 A28 1.90190 0.00004 -0.00003 -0.01723 -0.01738 1.88452 A29 2.07594 0.00012 0.00006 0.00915 0.02108 2.09701 A30 1.83149 0.00010 0.00008 0.00586 0.00082 1.83231 A31 1.85133 0.00083 0.00008 0.02093 0.01848 1.86981 A32 1.93733 0.00004 -0.00009 0.00343 0.00343 1.94076 A33 1.92553 -0.00110 -0.00009 -0.01589 -0.02318 1.90235 A34 1.82324 0.00010 -0.00004 -0.02714 -0.02609 1.79716 D1 -3.13930 0.00005 0.00000 0.00363 0.00390 -3.13540 D2 0.00153 0.00007 0.00000 0.00252 0.00281 0.00434 D3 0.00106 0.00002 0.00000 0.00172 0.00186 0.00293 D4 -3.14129 0.00004 0.00000 0.00061 0.00078 -3.14052 D5 0.00070 0.00002 0.00000 0.00029 0.00039 0.00109 D6 3.14117 -0.00003 0.00000 -0.00061 -0.00067 3.14050 D7 -3.13967 0.00005 0.00000 0.00219 0.00242 -3.13725 D8 0.00080 0.00000 0.00000 0.00128 0.00136 0.00216 D9 -0.00327 -0.00013 0.00000 -0.00398 -0.00464 -0.00791 D10 -3.13402 0.00021 -0.00001 0.01303 0.01407 -3.11995 D11 3.13756 -0.00011 0.00000 -0.00510 -0.00574 3.13182 D12 0.00681 0.00023 -0.00001 0.01192 0.01297 0.01978 D13 3.14013 -0.00008 0.00000 -0.00111 -0.00127 3.13886 D14 -0.00034 -0.00003 0.00000 -0.00020 -0.00020 -0.00054 D15 -0.00115 -0.00005 0.00000 -0.00160 -0.00173 -0.00288 D16 3.14157 0.00000 0.00000 -0.00068 -0.00066 3.14091 D17 -0.00064 0.00000 0.00000 0.00007 -0.00018 -0.00083 D18 3.13670 -0.00014 0.00000 -0.00316 -0.00311 3.13360 D19 3.14127 0.00002 0.00000 -0.00041 -0.00064 3.14062 D20 -0.00457 -0.00012 0.00000 -0.00364 -0.00356 -0.00814 D21 2.48211 -0.00160 0.00022 -0.54513 -0.50997 1.97214 D22 -0.00048 0.00002 0.00001 -0.01167 -0.01991 -0.02040 D23 0.05051 0.00064 -0.00003 0.06069 0.06926 0.11977 D24 2.18037 0.00011 -0.00005 0.05227 0.05604 2.23642 D25 -2.10542 0.00054 0.00000 0.03512 0.03897 -2.06645 D26 -0.05329 -0.00080 0.00002 -0.05029 -0.04764 -0.10093 D27 -2.23226 -0.00102 0.00003 -0.06644 -0.06846 -2.30072 D28 2.12694 -0.00149 0.00001 -0.04683 -0.04694 2.08000 D29 -2.95551 0.00357 -0.00010 0.21948 0.22996 -2.72556 D30 1.14870 0.00335 -0.00009 0.20333 0.20914 1.35783 D31 -0.77528 0.00288 -0.00011 0.22294 0.23065 -0.54463 D32 0.00279 0.00010 0.00000 0.00266 0.00329 0.00608 D33 3.13265 -0.00029 0.00001 -0.01559 -0.01647 3.11618 D34 -3.13422 0.00025 0.00000 0.00612 0.00636 -3.12786 D35 -0.00436 -0.00014 0.00001 -0.01213 -0.01340 -0.01776 D36 3.09569 -0.00052 0.00002 -0.04591 -0.04799 3.04771 D37 1.03978 -0.00022 -0.00005 -0.03500 -0.03397 1.00581 D38 -1.08837 0.00000 0.00008 -0.00742 -0.00660 -1.09497 D39 -0.05034 -0.00067 0.00002 -0.04927 -0.05099 -0.10132 D40 -2.10625 -0.00037 -0.00005 -0.03836 -0.03697 -2.14322 D41 2.04879 -0.00015 0.00008 -0.01078 -0.00961 2.03918 D42 -3.09336 0.00057 -0.00002 0.04639 0.04603 -3.04733 D43 -0.96658 0.00084 0.00005 0.06488 0.06758 -0.89900 D44 1.04595 0.00031 -0.00010 0.02417 0.02442 1.07037 D45 0.05980 0.00093 -0.00003 0.06445 0.06573 0.12553 D46 2.18658 0.00120 0.00005 0.08294 0.08728 2.27386 D47 -2.08408 0.00068 -0.00010 0.04224 0.04412 -2.03996 Item Value Threshold Converged? Maximum Force 0.006384 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.415167 0.001800 NO RMS Displacement 0.058419 0.001200 NO Predicted change in Energy=-2.777122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984421 -1.129806 0.000130 2 6 0 -1.664579 -1.557676 0.037400 3 6 0 -2.236632 1.156474 -0.025306 4 6 0 -3.271782 0.234867 -0.030732 5 1 0 -3.795941 -1.854053 -0.008192 6 1 0 -1.449860 -2.625709 0.055442 7 1 0 -2.466289 2.219605 -0.052063 8 1 0 -4.304444 0.570387 -0.060932 9 8 0 1.480788 1.390876 0.164214 10 16 0 2.248274 -0.007189 0.230459 11 8 0 3.182776 -0.906396 -0.392733 12 6 0 -0.894757 0.739254 0.014392 13 6 0 -0.591308 -0.622891 0.050062 14 6 0 0.146319 1.812225 0.006219 15 1 0 0.003367 2.505149 0.860407 16 1 0 0.111771 2.406947 -0.924976 17 6 0 0.796209 -1.162530 0.061946 18 1 0 0.928759 -1.908632 0.869442 19 1 0 0.959270 -1.760548 -0.859057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387964 0.000000 3 C 2.405600 2.774489 0.000000 4 C 1.394941 2.408517 1.385974 0.000000 5 H 1.087735 2.152352 3.390429 2.153796 0.000000 6 H 2.143749 1.089552 3.863992 3.392597 2.470546 7 H 3.389652 3.862460 1.087983 2.142069 4.285393 8 H 2.153334 3.392228 2.149561 1.086221 2.477754 9 O 5.130191 4.313163 3.729621 4.895026 6.197028 10 S 5.356717 4.213277 4.640464 5.531530 6.324587 11 O 6.183735 4.909790 5.810372 6.564666 7.053256 12 C 2.803620 2.422611 1.405801 2.430368 3.891351 13 C 2.446721 1.423339 2.424646 2.815531 3.433485 14 C 4.296175 3.825775 2.471732 3.764682 5.383606 15 H 4.783290 4.468326 2.760618 4.083493 5.847380 16 H 4.790705 4.449700 2.808574 4.118985 5.853788 17 C 3.781277 2.492433 3.818837 4.302308 4.644455 18 H 4.083534 2.746064 4.496126 4.800984 4.805831 19 H 4.085185 2.780176 4.406580 4.750747 4.831640 6 7 8 9 10 6 H 0.000000 7 H 4.951944 0.000000 8 H 4.286866 2.469577 0.000000 9 O 4.973277 4.038934 5.847461 0.000000 10 S 4.534697 5.221641 6.584574 1.596248 0.000000 11 O 4.961675 6.465283 7.638681 2.912802 1.438832 12 C 3.410689 2.159992 3.414696 2.467848 3.237670 13 C 2.179087 3.406724 3.901744 2.891690 2.911161 14 C 4.716510 2.644820 4.621251 1.408299 2.789044 15 H 5.393102 2.648271 4.811383 1.977135 3.427577 16 H 5.359807 2.728272 4.860296 2.023102 3.424577 17 C 2.680627 4.700609 5.388391 2.645560 1.863250 18 H 2.614312 5.423824 5.864942 3.418894 2.401022 19 H 2.718220 5.312938 5.811794 3.354182 2.433689 11 12 13 14 15 11 O 0.000000 12 C 4.415903 0.000000 13 C 3.810533 1.395992 0.000000 14 C 4.095136 1.495050 2.544760 0.000000 15 H 4.828835 2.154241 3.285565 1.109152 0.000000 16 H 4.548912 2.162571 3.259592 1.105446 1.791365 17 C 2.442958 2.545272 1.488810 3.045427 3.836406 18 H 2.770949 3.326804 2.152933 3.898993 4.509756 19 H 2.427141 3.232544 2.127217 3.764876 4.697497 16 17 18 19 16 H 0.000000 17 C 3.766116 0.000000 18 H 4.744642 1.107379 0.000000 19 H 4.253306 1.110162 1.735099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985175 -1.101140 -0.010629 2 6 0 1.669649 -1.541354 -0.055889 3 6 0 2.214257 1.175866 0.077924 4 6 0 3.258734 0.265092 0.055987 5 1 0 3.804037 -1.817002 -0.023807 6 1 0 1.465749 -2.610666 -0.101941 7 1 0 2.433169 2.240198 0.132518 8 1 0 4.288014 0.610242 0.092457 9 8 0 -1.505885 1.377170 -0.095552 10 16 0 -2.259306 -0.026410 -0.197177 11 8 0 -3.182817 -0.951476 0.404169 12 6 0 0.876585 0.746137 0.030580 13 6 0 0.586898 -0.617604 -0.040732 14 6 0 -0.175319 1.807789 0.070177 15 1 0 -0.041883 2.524725 -0.765535 16 1 0 -0.144135 2.377731 1.016858 17 6 0 -0.795090 -1.170912 -0.063429 18 1 0 -0.922375 -1.896483 -0.890251 19 1 0 -0.949406 -1.794972 0.841665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576777 0.6654972 0.5270794 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 338.5476037254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000514 -0.000400 -0.002989 Ang= 0.35 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) = -0.519334994482E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 0.9985 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 0.000839200 -0.006498945 0.000072715 2 6 0.008814554 0.002327999 0.001011085 3 6 -0.000192094 0.004819878 0.000353840 4 6 -0.005039820 0.004245172 -0.000177810 5 1 -0.000509083 -0.001059461 0.000021146 6 1 0.001139440 0.000744122 0.000089990 7 1 -0.000199159 0.001444622 -0.000084983 8 1 -0.001525669 0.000762654 -0.000069580 9 8 0.015691549 0.004106256 0.001109555 10 16 -0.014493711 -0.009717301 0.012101137 11 8 0.012602382 0.004547998 -0.011924568 12 6 0.001907155 -0.001551680 -0.000801124 13 6 -0.000314098 -0.008500771 -0.000011457 14 6 -0.007195378 0.003378395 -0.003952058 15 1 -0.000547646 0.002093085 0.002488731 16 1 0.000142476 0.000004204 -0.003288301 17 6 -0.011055132 -0.001910788 0.003407283 18 1 -0.001427812 0.000289178 0.001254351 19 1 0.001362848 0.000475383 -0.001599951 ------------------------------------------------------------------- Cartesian Forces: Max 0.015691549 RMS 0.005239101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012686874 RMS 0.003402996 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -5.06D-03 DEPred=-2.78D-03 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-01 DXNew= 4.2426D-01 2.1212D+00 Trust test= 1.82D+00 RLast= 7.07D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00779 0.01284 0.01560 0.01763 Eigenvalues --- 0.02028 0.02037 0.02060 0.02078 0.02129 Eigenvalues --- 0.02136 0.02165 0.03760 0.05036 0.05866 Eigenvalues --- 0.06995 0.08661 0.11962 0.12125 0.12864 Eigenvalues --- 0.13311 0.15953 0.15995 0.16009 0.16080 Eigenvalues --- 0.17881 0.21780 0.22009 0.22907 0.23447 Eigenvalues --- 0.24293 0.24940 0.28698 0.32178 0.32676 Eigenvalues --- 0.32723 0.32820 0.33499 0.34809 0.34904 Eigenvalues --- 0.34964 0.35105 0.36838 0.37854 0.41007 Eigenvalues --- 0.43054 0.45931 0.46582 0.57912 0.65031 Eigenvalues --- 1.05282 RFO step: Lambda=-4.95501911D-03 EMin= 6.03685392D-04 Quartic linear search produced a step of 0.26448. Iteration 1 RMS(Cart)= 0.05307675 RMS(Int)= 0.02923784 Iteration 2 RMS(Cart)= 0.03134807 RMS(Int)= 0.00926231 Iteration 3 RMS(Cart)= 0.00451980 RMS(Int)= 0.00845322 Iteration 4 RMS(Cart)= 0.00008449 RMS(Int)= 0.00845289 Iteration 5 RMS(Cart)= 0.00000243 RMS(Int)= 0.00845288 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00845288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62287 0.00272 -0.00032 0.00558 0.00546 2.62833 R2 2.63606 0.00905 -0.00214 0.00316 0.00119 2.63724 R3 2.05552 0.00109 -0.00026 0.00095 0.00068 2.05621 R4 2.05895 -0.00050 -0.00009 -0.00176 -0.00185 2.05710 R5 2.68972 -0.00835 0.00225 -0.01095 -0.00866 2.68106 R6 2.61911 0.00520 -0.00099 0.00747 0.00644 2.62555 R7 2.05599 0.00146 -0.00042 0.00179 0.00137 2.05736 R8 2.65658 0.00471 -0.00116 0.00132 -0.00005 2.65653 R9 2.05266 0.00169 -0.00037 0.00236 0.00199 2.05465 R10 3.01647 0.00260 0.01041 0.06597 0.07994 3.09641 R11 2.66130 0.01004 -0.00768 -0.01759 -0.02563 2.63567 R12 2.71900 0.01051 0.00246 0.01729 0.01975 2.73875 R13 3.52103 0.00381 -0.00616 -0.02665 -0.02855 3.49248 R14 2.63804 0.00443 -0.00153 0.00054 -0.00545 2.63259 R15 2.82523 0.00384 -0.00081 0.00543 0.00062 2.82586 R16 2.81344 -0.00644 0.00214 -0.00430 -0.00300 2.81044 R17 2.09599 0.00329 0.00015 0.00761 0.00776 2.10376 R18 2.08899 0.00277 -0.00103 0.00303 0.00200 2.09099 R19 2.09264 0.00055 0.00033 0.00668 0.00701 2.09965 R20 2.09790 0.00127 0.00129 0.01069 0.01199 2.10989 A1 2.09217 0.00011 0.00022 0.00187 0.00194 2.09411 A2 2.09948 -0.00052 0.00010 -0.00209 -0.00192 2.09756 A3 2.09154 0.00041 -0.00032 0.00021 -0.00003 2.09150 A4 2.08292 0.00089 -0.00058 0.00141 0.00097 2.08389 A5 2.11160 0.00083 -0.00096 -0.00524 -0.00648 2.10512 A6 2.08867 -0.00172 0.00154 0.00383 0.00550 2.09417 A7 2.08520 0.00108 -0.00031 -0.00014 -0.00006 2.08514 A8 2.11259 -0.00194 -0.00007 -0.00458 -0.00542 2.10717 A9 2.08540 0.00086 0.00037 0.00472 0.00548 2.09087 A10 2.09045 -0.00178 0.00068 0.00013 0.00043 2.09088 A11 2.09283 0.00115 -0.00053 0.00000 -0.00034 2.09249 A12 2.09990 0.00063 -0.00015 -0.00014 -0.00009 2.09981 A13 2.37792 -0.00401 -0.00159 -0.01979 -0.00991 2.36801 A14 2.57116 -0.01269 -0.04667 -0.21638 -0.27460 2.29656 A15 1.73618 0.00265 -0.00451 -0.01098 -0.03265 1.70352 A16 1.65035 0.00875 -0.01368 -0.02288 -0.09764 1.55271 A17 2.09185 -0.00008 0.00030 -0.00059 0.00129 2.09314 A18 2.03928 -0.00067 0.00220 0.00899 0.01412 2.05340 A19 2.15203 0.00075 -0.00250 -0.00841 -0.01542 2.13661 A20 2.06769 0.00286 -0.00018 0.00838 0.00820 2.07589 A21 2.05417 -0.00440 0.00346 -0.00095 0.00345 2.05762 A22 2.16092 0.00151 -0.00338 -0.00793 -0.01257 2.14835 A23 2.03142 -0.00130 0.00420 0.01535 0.01661 2.04803 A24 1.79532 0.00007 -0.00348 -0.00532 -0.00714 1.78818 A25 1.85989 0.00077 0.00529 0.01944 0.02448 1.88436 A26 1.93307 -0.00092 -0.00273 -0.01518 -0.02223 1.91084 A27 1.94868 0.00083 0.00077 -0.00226 0.00319 1.95186 A28 1.88452 0.00066 -0.00460 -0.01341 -0.01827 1.86625 A29 2.09701 0.00008 0.00557 0.02222 0.03737 2.13438 A30 1.83231 -0.00028 0.00022 0.01184 0.00870 1.84101 A31 1.86981 -0.00012 0.00489 0.02244 0.02450 1.89432 A32 1.94076 0.00106 0.00091 -0.00581 -0.00621 1.93455 A33 1.90235 -0.00145 -0.00613 -0.03189 -0.04377 1.85858 A34 1.79716 0.00088 -0.00690 -0.02403 -0.03052 1.76664 D1 -3.13540 0.00018 0.00103 0.00372 0.00486 -3.13054 D2 0.00434 0.00018 0.00074 0.00282 0.00359 0.00793 D3 0.00293 0.00008 0.00049 0.00174 0.00235 0.00527 D4 -3.14052 0.00009 0.00021 0.00084 0.00107 -3.13944 D5 0.00109 0.00003 0.00010 -0.00026 -0.00013 0.00096 D6 3.14050 -0.00008 -0.00018 -0.00107 -0.00113 3.13937 D7 -3.13725 0.00012 0.00064 0.00172 0.00238 -3.13487 D8 0.00216 0.00002 0.00036 0.00090 0.00138 0.00354 D9 -0.00791 -0.00031 -0.00123 -0.00353 -0.00505 -0.01296 D10 -3.11995 0.00069 0.00372 0.01453 0.01896 -3.10099 D11 3.13182 -0.00030 -0.00152 -0.00443 -0.00633 3.12549 D12 0.01978 0.00069 0.00343 0.01363 0.01767 0.03746 D13 3.13886 -0.00013 -0.00034 -0.00104 -0.00111 3.13774 D14 -0.00054 -0.00003 -0.00005 -0.00022 -0.00011 -0.00065 D15 -0.00288 -0.00010 -0.00046 -0.00159 -0.00188 -0.00475 D16 3.14091 0.00001 -0.00018 -0.00077 -0.00087 3.14003 D17 -0.00083 -0.00001 -0.00005 0.00088 0.00040 -0.00042 D18 3.13360 -0.00013 -0.00082 -0.00142 -0.00121 3.13239 D19 3.14062 0.00003 -0.00017 0.00032 -0.00037 3.14026 D20 -0.00814 -0.00010 -0.00094 -0.00197 -0.00198 -0.01011 D21 1.97214 0.00900 -0.13488 -0.28539 -0.37539 1.59675 D22 -0.02040 -0.00248 -0.00527 -0.02797 -0.04786 -0.06826 D23 0.11977 0.00326 0.01832 0.06665 0.09721 0.21698 D24 2.23642 0.00141 0.01482 0.05254 0.07351 2.30992 D25 -2.06645 0.00247 0.01031 0.04276 0.05929 -2.00715 D26 -0.10093 -0.00019 -0.01260 -0.03375 -0.03825 -0.13918 D27 -2.30072 -0.00145 -0.01811 -0.05329 -0.06755 -2.36827 D28 2.08000 -0.00227 -0.01242 -0.04015 -0.04670 2.03329 D29 -2.72556 0.00852 0.06082 0.22262 0.28502 -2.44054 D30 1.35783 0.00725 0.05531 0.20308 0.25572 1.61355 D31 -0.54463 0.00644 0.06100 0.21622 0.27656 -0.26807 D32 0.00608 0.00022 0.00087 0.00168 0.00305 0.00913 D33 3.11618 -0.00094 -0.00436 -0.01741 -0.02196 3.09422 D34 -3.12786 0.00036 0.00168 0.00405 0.00461 -3.12325 D35 -0.01776 -0.00081 -0.00354 -0.01504 -0.02040 -0.03816 D36 3.04771 -0.00139 -0.01269 -0.03990 -0.05424 2.99346 D37 1.00581 0.00010 -0.00899 -0.03198 -0.03929 0.96652 D38 -1.09497 -0.00067 -0.00175 -0.00310 -0.00367 -1.09864 D39 -0.10132 -0.00152 -0.01349 -0.04224 -0.05582 -0.15714 D40 -2.14322 -0.00003 -0.00978 -0.03432 -0.04086 -2.18409 D41 2.03918 -0.00080 -0.00254 -0.00544 -0.00524 2.03394 D42 -3.04733 0.00055 0.01217 0.03622 0.04627 -3.00106 D43 -0.89900 0.00121 0.01787 0.06636 0.08559 -0.81341 D44 1.07037 0.00201 0.00646 0.01638 0.02315 1.09352 D45 0.12553 0.00159 0.01739 0.05502 0.07095 0.19648 D46 2.27386 0.00225 0.02308 0.08516 0.11027 2.38413 D47 -2.03996 0.00305 0.01167 0.03518 0.04783 -1.99213 Item Value Threshold Converged? Maximum Force 0.012687 0.000450 NO RMS Force 0.003403 0.000300 NO Maximum Displacement 0.480108 0.001800 NO RMS Displacement 0.077673 0.001200 NO Predicted change in Energy=-5.581310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969929 -1.133237 0.000143 2 6 0 -1.648134 -1.560634 0.068416 3 6 0 -2.224767 1.157493 -0.049152 4 6 0 -3.259782 0.230649 -0.058287 5 1 0 -3.779778 -1.859818 -0.013311 6 1 0 -1.432487 -2.627065 0.103161 7 1 0 -2.456839 2.220029 -0.098572 8 1 0 -4.293524 0.563016 -0.113711 9 8 0 1.484185 1.387581 0.271890 10 16 0 2.271892 -0.046731 0.356213 11 8 0 2.982955 -0.814055 -0.646795 12 6 0 -0.885144 0.737690 0.024158 13 6 0 -0.585176 -0.621187 0.089112 14 6 0 0.174220 1.793086 0.017244 15 1 0 -0.017462 2.516984 0.841002 16 1 0 0.173159 2.371053 -0.926319 17 6 0 0.806426 -1.145456 0.109554 18 1 0 0.912747 -1.955267 0.862825 19 1 0 0.944960 -1.713778 -0.841448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390853 0.000000 3 C 2.409386 2.781104 0.000000 4 C 1.395569 2.412915 1.389381 0.000000 5 H 1.088097 2.154088 3.394629 2.154639 0.000000 6 H 2.146128 1.088571 3.869598 3.395822 2.472248 7 H 3.393729 3.869793 1.088707 2.145687 4.289823 8 H 2.154562 3.397226 2.153445 1.087272 2.478737 9 O 5.125183 4.306366 3.729924 4.894153 6.191626 10 S 5.365070 4.212046 4.672732 5.554113 6.328234 11 O 5.996435 4.745091 5.600406 6.356848 6.872371 12 C 2.801299 2.422066 1.405774 2.429567 3.889390 13 C 2.440730 1.418756 2.423031 2.810849 3.427854 14 C 4.295269 3.817202 2.482645 3.773498 5.383190 15 H 4.769510 4.459030 2.740947 4.068008 5.834489 16 H 4.797644 4.445758 2.827048 4.137619 5.861703 17 C 3.777959 2.489764 3.810104 4.296031 4.643132 18 H 4.061420 2.710153 4.512757 4.799654 4.774570 19 H 4.046191 2.752352 4.349609 4.698297 4.798988 6 7 8 9 10 6 H 0.000000 7 H 4.958257 0.000000 8 H 4.290592 2.473728 0.000000 9 O 4.965161 4.044982 5.848975 0.000000 10 S 4.521569 5.263642 6.610394 1.638549 0.000000 11 O 4.831725 6.252805 7.424799 2.817356 1.449284 12 C 3.409898 2.163935 3.415636 2.469301 3.269932 13 C 2.177541 3.407470 3.898117 2.889776 2.926462 14 C 4.703895 2.667988 4.635834 1.394736 2.810704 15 H 5.385903 2.630882 4.797309 1.963258 3.471138 16 H 5.349683 2.761315 4.886777 2.030199 3.448949 17 C 2.684760 4.692409 5.383141 2.627164 1.848143 18 H 2.555098 5.450825 5.865205 3.442438 2.397174 19 H 2.716364 5.253469 5.758047 3.338968 2.444215 11 12 13 14 15 11 O 0.000000 12 C 4.221407 0.000000 13 C 3.648330 1.393106 0.000000 14 C 3.889361 1.495380 2.531909 0.000000 15 H 4.723544 2.141494 3.276546 1.113260 0.000000 16 H 4.256524 2.165938 3.249564 1.106507 1.783552 17 C 2.327911 2.532773 1.487222 3.007198 3.824563 18 H 2.804831 3.344816 2.149924 3.912874 4.568019 19 H 2.236250 3.179347 2.097859 3.691814 4.653627 16 17 18 19 16 H 0.000000 17 C 3.720201 0.000000 18 H 4.739733 1.111087 0.000000 19 H 4.157971 1.116505 1.721598 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976724 -1.073628 -0.019156 2 6 0 1.663547 -1.525457 -0.095907 3 6 0 2.185052 1.197560 0.122613 4 6 0 3.238910 0.292744 0.089926 5 1 0 3.801387 -1.783214 -0.038484 6 1 0 1.469604 -2.594024 -0.170331 7 1 0 2.395595 2.262013 0.211454 8 1 0 4.265964 0.644142 0.151906 9 8 0 -1.529930 1.362694 -0.167172 10 16 0 -2.288585 -0.083385 -0.301860 11 8 0 -2.976942 -0.903174 0.675143 12 6 0 0.853861 0.753140 0.041228 13 6 0 0.581414 -0.608187 -0.074120 14 6 0 -0.226870 1.785267 0.095040 15 1 0 -0.055668 2.544016 -0.701414 16 1 0 -0.231285 2.326559 1.060100 17 6 0 -0.799239 -1.160079 -0.106382 18 1 0 -0.894014 -1.942472 -0.889578 19 1 0 -0.919639 -1.767170 0.822880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3217161 0.6765121 0.5401684 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 339.6569128118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.003576 -0.002233 -0.005774 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532119875988E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 0.9985 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 0.001823759 -0.006076041 0.000133144 2 6 0.003801645 0.002347744 0.001509665 3 6 -0.001080733 0.003090242 0.000546398 4 6 -0.003150952 0.004704679 -0.000248420 5 1 -0.000330258 -0.000836205 0.000043652 6 1 0.000991066 0.000424273 0.000149719 7 1 0.000176912 0.000762582 -0.000152393 8 1 -0.000770759 0.000633973 -0.000101060 9 8 0.029575093 0.003418148 0.006093096 10 16 -0.034144184 -0.010344540 -0.004286780 11 8 0.030004033 0.010869178 -0.013543173 12 6 0.000363967 0.000443747 -0.001648469 13 6 0.001510100 -0.007585186 0.000710932 14 6 -0.014500957 0.005509861 -0.002645264 15 1 0.000349285 0.002555648 0.002587947 16 1 0.001978929 -0.001940315 -0.004073415 17 6 -0.020025621 -0.011444577 0.016467467 18 1 -0.001622856 0.001015452 0.001337304 19 1 0.005051532 0.002451338 -0.002880350 ------------------------------------------------------------------- Cartesian Forces: Max 0.034144184 RMS 0.009102605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036013301 RMS 0.006187649 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.28D-03 DEPred=-5.58D-03 R= 2.29D-01 Trust test= 2.29D-01 RLast= 7.32D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.00932 0.01503 0.01560 0.01772 Eigenvalues --- 0.02027 0.02048 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02423 0.03493 0.04830 0.06084 Eigenvalues --- 0.07035 0.08629 0.12115 0.12494 0.12989 Eigenvalues --- 0.13506 0.15952 0.15998 0.16010 0.16119 Eigenvalues --- 0.17998 0.21718 0.22009 0.22823 0.24112 Eigenvalues --- 0.24503 0.25350 0.29077 0.32148 0.32677 Eigenvalues --- 0.32703 0.32833 0.33498 0.34835 0.34903 Eigenvalues --- 0.34965 0.35122 0.36399 0.37399 0.40840 Eigenvalues --- 0.42775 0.45655 0.45960 0.48793 0.63104 Eigenvalues --- 1.02173 RFO step: Lambda=-1.03149408D-02 EMin= 7.85254290D-03 Quartic linear search produced a step of -0.36853. Iteration 1 RMS(Cart)= 0.03486953 RMS(Int)= 0.00377046 Iteration 2 RMS(Cart)= 0.00255407 RMS(Int)= 0.00276857 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00276855 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00276855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 0.00076 -0.00201 0.00544 0.00337 2.63170 R2 2.63724 0.00764 -0.00044 0.00794 0.00746 2.64470 R3 2.05621 0.00080 -0.00025 0.00148 0.00123 2.05743 R4 2.05710 -0.00021 0.00068 -0.00168 -0.00099 2.05611 R5 2.68106 -0.00524 0.00319 -0.01585 -0.01268 2.66839 R6 2.62555 0.00266 -0.00237 0.00889 0.00654 2.63208 R7 2.05736 0.00071 -0.00050 0.00242 0.00191 2.05927 R8 2.65653 0.00308 0.00002 0.00376 0.00384 2.66036 R9 2.05465 0.00093 -0.00073 0.00294 0.00221 2.05686 R10 3.09641 -0.00377 -0.02946 0.05160 0.02122 3.11763 R11 2.63567 0.01409 0.00945 0.00133 0.01109 2.64676 R12 2.73875 0.01834 -0.00728 0.02238 0.01510 2.75385 R13 3.49248 0.00972 0.01052 -0.00343 0.00584 3.49832 R14 2.63259 0.00763 0.00201 0.00964 0.01277 2.64536 R15 2.82586 0.00556 -0.00023 0.01403 0.01483 2.84069 R16 2.81044 -0.00429 0.00111 -0.00800 -0.00665 2.80379 R17 2.10376 0.00352 -0.00286 0.01006 0.00720 2.11096 R18 2.09099 0.00246 -0.00074 0.00521 0.00447 2.09547 R19 2.09965 0.00001 -0.00258 0.00643 0.00385 2.10350 R20 2.10989 0.00183 -0.00442 0.01181 0.00740 2.11728 A1 2.09411 0.00022 -0.00072 0.00155 0.00086 2.09497 A2 2.09756 -0.00053 0.00071 -0.00237 -0.00168 2.09588 A3 2.09150 0.00030 0.00001 0.00081 0.00081 2.09231 A4 2.08389 0.00066 -0.00036 0.00282 0.00244 2.08632 A5 2.10512 0.00086 0.00239 -0.00337 -0.00092 2.10420 A6 2.09417 -0.00152 -0.00203 0.00054 -0.00152 2.09266 A7 2.08514 0.00078 0.00002 0.00030 0.00022 2.08536 A8 2.10717 -0.00088 0.00200 -0.00347 -0.00127 2.10590 A9 2.09087 0.00010 -0.00202 0.00318 0.00106 2.09193 A10 2.09088 -0.00081 -0.00016 -0.00055 -0.00060 2.09027 A11 2.09249 0.00078 0.00012 0.00083 0.00091 2.09340 A12 2.09981 0.00003 0.00003 -0.00029 -0.00031 2.09951 A13 2.36801 -0.00786 0.00365 -0.03757 -0.03699 2.33102 A14 2.29656 -0.00807 0.10120 -0.18508 -0.08537 2.21118 A15 1.70352 0.00851 0.01203 0.01607 0.03294 1.73646 A16 1.55271 0.03001 0.03598 0.06062 0.11576 1.66847 A17 2.09314 -0.00084 -0.00047 -0.00360 -0.00447 2.08867 A18 2.05340 -0.00232 -0.00520 -0.00014 -0.00608 2.04732 A19 2.13661 0.00316 0.00568 0.00372 0.01053 2.14714 A20 2.07589 0.00144 -0.00302 0.00942 0.00641 2.08230 A21 2.05762 -0.00200 -0.00127 -0.00758 -0.00913 2.04849 A22 2.14835 0.00048 0.00463 -0.00259 0.00241 2.15076 A23 2.04803 -0.00107 -0.00612 0.00996 0.00498 2.05301 A24 1.78818 -0.00067 0.00263 0.00296 0.00502 1.79320 A25 1.88436 -0.00079 -0.00902 0.00621 -0.00276 1.88160 A26 1.91084 -0.00228 0.00819 -0.01368 -0.00401 1.90683 A27 1.95186 0.00331 -0.00118 -0.00163 -0.00450 1.94737 A28 1.86625 0.00137 0.00673 -0.00490 0.00191 1.86816 A29 2.13438 -0.00394 -0.01377 -0.00051 -0.01713 2.11725 A30 1.84101 0.00201 -0.00321 0.02431 0.02257 1.86359 A31 1.89432 -0.00341 -0.00903 0.00820 -0.00064 1.89368 A32 1.93455 0.00304 0.00229 -0.00307 -0.00082 1.93373 A33 1.85858 0.00172 0.01613 -0.02097 -0.00260 1.85599 A34 1.76664 0.00138 0.01125 -0.00979 0.00133 1.76797 D1 -3.13054 0.00042 -0.00179 0.00367 0.00187 -3.12867 D2 0.00793 0.00013 -0.00132 0.00217 0.00078 0.00871 D3 0.00527 0.00025 -0.00087 0.00174 0.00086 0.00613 D4 -3.13944 -0.00004 -0.00040 0.00024 -0.00023 -3.13967 D5 0.00096 -0.00013 0.00005 -0.00111 -0.00113 -0.00017 D6 3.13937 -0.00006 0.00042 -0.00153 -0.00114 3.13824 D7 -3.13487 0.00004 -0.00088 0.00083 -0.00011 -3.13499 D8 0.00354 0.00012 -0.00051 0.00041 -0.00012 0.00342 D9 -0.01296 -0.00003 0.00186 -0.00090 0.00125 -0.01171 D10 -3.10099 0.00147 -0.00699 0.01436 0.00714 -3.09385 D11 3.12549 -0.00031 0.00233 -0.00241 0.00017 3.12566 D12 0.03746 0.00118 -0.00651 0.01286 0.00606 0.04352 D13 3.13774 0.00025 0.00041 -0.00055 -0.00009 3.13765 D14 -0.00065 0.00017 0.00004 -0.00013 -0.00009 -0.00074 D15 -0.00475 0.00005 0.00069 -0.00125 -0.00056 -0.00532 D16 3.14003 -0.00003 0.00032 -0.00083 -0.00056 3.13947 D17 -0.00042 0.00007 -0.00015 0.00261 0.00267 0.00224 D18 3.13239 0.00097 0.00045 0.00084 0.00122 3.13361 D19 3.14026 -0.00012 0.00014 0.00190 0.00219 -3.14073 D20 -0.01011 0.00077 0.00073 0.00013 0.00074 -0.00937 D21 1.59675 0.03601 0.13834 0.02071 0.14271 1.73946 D22 -0.06826 -0.01057 0.01764 -0.03559 -0.01357 -0.08183 D23 0.21698 0.00936 -0.03583 0.05713 0.01701 0.23398 D24 2.30992 0.00543 -0.02709 0.04762 0.01841 2.32833 D25 -2.00715 0.00636 -0.02185 0.04578 0.02172 -1.98543 D26 -0.13918 0.00546 0.01410 -0.01076 0.00163 -0.13755 D27 -2.36827 0.00233 0.02489 -0.03050 -0.00544 -2.37372 D28 2.03329 0.00125 0.01721 -0.03345 -0.01678 2.01651 D29 -2.44054 0.00794 -0.10504 0.16537 0.05696 -2.38358 D30 1.61355 0.00480 -0.09424 0.14563 0.04988 1.66343 D31 -0.26807 0.00372 -0.10192 0.14268 0.03854 -0.22952 D32 0.00913 -0.00007 -0.00112 -0.00145 -0.00294 0.00620 D33 3.09422 -0.00172 0.00809 -0.01769 -0.00956 3.08467 D34 -3.12325 -0.00098 -0.00170 0.00043 -0.00131 -3.12456 D35 -0.03816 -0.00263 0.00752 -0.01581 -0.00793 -0.04608 D36 2.99346 -0.00265 0.01999 -0.02753 -0.00704 2.98642 D37 0.96652 0.00062 0.01448 -0.02757 -0.01379 0.95273 D38 -1.09864 -0.00165 0.00135 -0.01164 -0.01082 -1.10947 D39 -0.15714 -0.00176 0.02057 -0.02938 -0.00863 -0.16577 D40 -2.18409 0.00152 0.01506 -0.02943 -0.01537 -2.19946 D41 2.03394 -0.00075 0.00193 -0.01350 -0.01241 2.02153 D42 -3.00106 -0.00220 -0.01705 0.01814 0.00137 -2.99968 D43 -0.81341 0.00037 -0.03154 0.05081 0.01848 -0.79493 D44 1.09352 0.00420 -0.00853 0.02746 0.01834 1.11186 D45 0.19648 -0.00066 -0.02615 0.03370 0.00741 0.20389 D46 2.38413 0.00191 -0.04064 0.06637 0.02451 2.40864 D47 -1.99213 0.00573 -0.01763 0.04302 0.02437 -1.96776 Item Value Threshold Converged? Maximum Force 0.036013 0.000450 NO RMS Force 0.006188 0.000300 NO Maximum Displacement 0.246601 0.001800 NO RMS Displacement 0.035478 0.001200 NO Predicted change in Energy=-6.248776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976522 -1.133468 0.007146 2 6 0 -1.655273 -1.567458 0.080555 3 6 0 -2.219751 1.159487 -0.053412 4 6 0 -3.261565 0.235054 -0.060261 5 1 0 -3.789126 -1.857975 -0.004304 6 1 0 -1.442343 -2.633719 0.120437 7 1 0 -2.446772 2.223803 -0.109808 8 1 0 -4.294608 0.572495 -0.120752 9 8 0 1.499272 1.395379 0.288474 10 16 0 2.251234 -0.071191 0.362606 11 8 0 3.069661 -0.683560 -0.676062 12 6 0 -0.880936 0.731706 0.027147 13 6 0 -0.593710 -0.636519 0.098385 14 6 0 0.183722 1.792892 0.018283 15 1 0 -0.023325 2.529205 0.832421 16 1 0 0.189204 2.357047 -0.936336 17 6 0 0.787747 -1.177511 0.114969 18 1 0 0.880003 -2.003011 0.855971 19 1 0 0.920610 -1.732305 -0.849339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392637 0.000000 3 C 2.415371 2.787977 0.000000 4 C 1.399516 2.418481 1.392839 0.000000 5 H 1.088745 2.155210 3.401533 2.159218 0.000000 6 H 2.148789 1.088045 3.875952 3.401776 2.474820 7 H 3.400821 3.877676 1.089720 2.149760 4.298134 8 H 2.159634 3.403824 2.157343 1.088441 2.485208 9 O 5.148490 4.332757 3.742146 4.912589 6.215881 10 S 5.346422 4.192752 4.655894 5.537468 6.309768 11 O 6.101273 4.866081 5.635813 6.427090 6.990956 12 C 2.805487 2.426645 1.407804 2.433454 3.894227 13 C 2.435791 1.412049 2.427486 2.811096 3.422453 14 C 4.307070 3.831153 2.486568 3.781935 5.395634 15 H 4.776780 4.473388 2.735893 4.067703 5.841978 16 H 4.805797 4.453977 2.831390 4.144656 5.870452 17 C 3.766071 2.474185 3.812474 4.292199 4.628718 18 H 4.043438 2.686745 4.520712 4.795935 4.749934 19 H 4.034825 2.743547 4.342560 4.688681 4.786595 6 7 8 9 10 6 H 0.000000 7 H 4.965624 0.000000 8 H 4.298070 2.478192 0.000000 9 O 4.991490 4.051689 5.866315 0.000000 10 S 4.501967 5.249899 6.595151 1.649779 0.000000 11 O 4.979529 6.261345 7.491229 2.778208 1.457274 12 C 3.413205 2.167246 3.420582 2.484782 3.250795 13 C 2.170132 3.414474 3.899537 2.923237 2.912579 14 C 4.716928 2.668631 4.643720 1.400604 2.804991 15 H 5.401511 2.618045 4.793861 1.974776 3.486604 16 H 5.355975 2.765733 4.894321 2.035004 3.440285 17 C 2.663433 4.699105 5.380374 2.675096 1.851233 18 H 2.516365 5.464990 5.862066 3.500657 2.419837 19 H 2.708608 5.247568 5.748169 3.378147 2.449218 11 12 13 14 15 11 O 0.000000 12 C 4.254961 0.000000 13 C 3.744632 1.399862 0.000000 14 C 3.865692 1.503227 2.552030 0.000000 15 H 4.707859 2.148247 3.299387 1.117070 0.000000 16 H 4.196435 2.171459 3.262674 1.108873 1.789778 17 C 2.465127 2.537188 1.483702 3.032737 3.861647 18 H 2.980382 3.356565 2.147804 3.949102 4.621421 19 H 2.397564 3.175711 2.095732 3.704428 4.677584 16 17 18 19 16 H 0.000000 17 C 3.735854 0.000000 18 H 4.764417 1.113124 0.000000 19 H 4.155156 1.120419 1.727140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995686 -1.051858 -0.007184 2 6 0 1.687365 -1.521840 -0.089941 3 6 0 2.172665 1.215031 0.126469 4 6 0 3.240993 0.321691 0.101593 5 1 0 3.829095 -1.752298 -0.020590 6 1 0 1.505440 -2.592140 -0.162089 7 1 0 2.368798 2.283291 0.215021 8 1 0 4.263996 0.687179 0.169333 9 8 0 -1.552971 1.352464 -0.196649 10 16 0 -2.262166 -0.132494 -0.313753 11 8 0 -3.058298 -0.800222 0.707990 12 6 0 0.846577 0.750959 0.036811 13 6 0 0.599064 -0.622240 -0.075779 14 6 0 -0.248508 1.779777 0.081687 15 1 0 -0.066216 2.546544 -0.709946 16 1 0 -0.266662 2.313876 1.053287 17 6 0 -0.766097 -1.202637 -0.104860 18 1 0 -0.837181 -2.007278 -0.870721 19 1 0 -0.878934 -1.790502 0.842252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247966 0.6695994 0.5371941 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 338.7363981161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007184 0.001684 -0.002420 Ang= 0.89 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) = -0.627360556927E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9982 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 0.000833359 -0.001830374 -0.000028565 2 6 -0.001249310 0.001484403 0.001384670 3 6 0.000045728 0.000004795 0.000873656 4 6 -0.000196532 0.001782971 -0.000059504 5 1 -0.000097319 -0.000263627 0.000058048 6 1 0.000372030 -0.000172333 0.000185833 7 1 0.000309417 -0.000023018 -0.000102553 8 1 0.000120012 0.000241835 -0.000057664 9 8 0.020640573 0.000369389 0.005046199 10 16 -0.022738698 -0.010625316 -0.003689030 11 8 0.008318548 0.010814683 -0.004358060 12 6 0.001706704 -0.000078823 -0.001379477 13 6 0.003012411 0.002022778 0.000213582 14 6 -0.014625972 0.002216965 -0.002435380 15 1 0.001417585 0.000665785 0.000920040 16 1 0.001865654 -0.002658474 -0.002630619 17 6 -0.004821533 -0.010447021 0.005568630 18 1 0.000132650 0.003363925 0.001107160 19 1 0.004954694 0.003131458 -0.000616966 ------------------------------------------------------------------- Cartesian Forces: Max 0.022738698 RMS 0.005601969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015759411 RMS 0.003288674 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -9.52D-03 DEPred=-6.25D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 7.1352D-01 7.2421D-01 Trust test= 1.52D+00 RLast= 2.41D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00922 0.01482 0.01557 0.01750 Eigenvalues --- 0.02027 0.02048 0.02076 0.02129 0.02131 Eigenvalues --- 0.02164 0.02194 0.03451 0.04819 0.06048 Eigenvalues --- 0.07168 0.08699 0.10341 0.12112 0.12604 Eigenvalues --- 0.13205 0.14578 0.15998 0.16008 0.16027 Eigenvalues --- 0.16401 0.19210 0.22009 0.22661 0.24207 Eigenvalues --- 0.24877 0.26279 0.28878 0.32104 0.32671 Eigenvalues --- 0.32734 0.32809 0.33314 0.34815 0.34909 Eigenvalues --- 0.34964 0.35099 0.36122 0.37435 0.41003 Eigenvalues --- 0.42813 0.45598 0.45947 0.48809 0.63558 Eigenvalues --- 1.03085 RFO step: Lambda=-1.02184153D-02 EMin= 7.89115701D-03 Quartic linear search produced a step of 1.13061. Iteration 1 RMS(Cart)= 0.07688015 RMS(Int)= 0.01762024 Iteration 2 RMS(Cart)= 0.02404719 RMS(Int)= 0.00484978 Iteration 3 RMS(Cart)= 0.00110293 RMS(Int)= 0.00474481 Iteration 4 RMS(Cart)= 0.00001277 RMS(Int)= 0.00474481 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00474481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63170 -0.00056 0.00381 0.00121 0.00517 2.63687 R2 2.64470 0.00155 0.00843 -0.00250 0.00618 2.65088 R3 2.05743 0.00025 0.00139 0.00061 0.00200 2.05943 R4 2.05611 0.00025 -0.00112 0.00129 0.00016 2.05627 R5 2.66839 -0.00014 -0.01433 0.01284 -0.00158 2.66681 R6 2.63208 -0.00053 0.00739 -0.00057 0.00692 2.63900 R7 2.05927 -0.00008 0.00216 -0.00048 0.00169 2.06096 R8 2.66036 -0.00047 0.00434 -0.00204 0.00215 2.66251 R9 2.05686 -0.00004 0.00250 -0.00063 0.00187 2.05873 R10 3.11763 -0.00599 0.02399 0.02137 0.04572 3.16335 R11 2.64676 0.00880 0.01254 0.02173 0.03530 2.68206 R12 2.75385 0.00323 0.01707 0.00443 0.02150 2.77535 R13 3.49832 -0.00341 0.00660 -0.07442 -0.06801 3.43031 R14 2.64536 0.00178 0.01443 0.00118 0.01465 2.66001 R15 2.84069 -0.00059 0.01677 -0.01037 0.00552 2.84621 R16 2.80379 -0.00085 -0.00752 0.00288 -0.00422 2.79957 R17 2.11096 0.00085 0.00814 0.00102 0.00916 2.12011 R18 2.09547 0.00092 0.00506 -0.00022 0.00484 2.10030 R19 2.10350 -0.00175 0.00435 -0.00990 -0.00555 2.09795 R20 2.11728 -0.00043 0.00836 -0.00215 0.00621 2.12349 A1 2.09497 -0.00031 0.00098 -0.00235 -0.00134 2.09364 A2 2.09588 0.00001 -0.00190 -0.00062 -0.00253 2.09335 A3 2.09231 0.00029 0.00091 0.00296 0.00386 2.09617 A4 2.08632 -0.00004 0.00275 -0.00375 -0.00085 2.08547 A5 2.10420 0.00077 -0.00104 0.00502 0.00368 2.10788 A6 2.09266 -0.00073 -0.00171 -0.00128 -0.00285 2.08981 A7 2.08536 0.00004 0.00024 -0.00271 -0.00226 2.08310 A8 2.10590 0.00052 -0.00144 0.00554 0.00367 2.10957 A9 2.09193 -0.00056 0.00119 -0.00283 -0.00142 2.09051 A10 2.09027 -0.00024 -0.00068 -0.00108 -0.00178 2.08849 A11 2.09340 0.00040 0.00103 0.00328 0.00432 2.09772 A12 2.09951 -0.00016 -0.00035 -0.00220 -0.00253 2.09697 A13 2.33102 -0.00822 -0.04182 -0.06945 -0.11138 2.21964 A14 2.21118 -0.00963 -0.09653 -0.22683 -0.33905 1.87213 A15 1.73646 0.00984 0.03724 0.06544 0.10367 1.84013 A16 1.66847 0.01203 0.13088 0.02661 0.18119 1.84966 A17 2.08867 -0.00006 -0.00505 0.00078 -0.00374 2.08493 A18 2.04732 -0.00279 -0.00687 -0.01578 -0.02094 2.02638 A19 2.14714 0.00285 0.01191 0.01501 0.02468 2.17182 A20 2.08230 -0.00068 0.00725 -0.00784 -0.00053 2.08177 A21 2.04849 -0.00002 -0.01033 0.00159 -0.00799 2.04050 A22 2.15076 0.00066 0.00273 0.00611 0.00799 2.15875 A23 2.05301 -0.00052 0.00563 -0.00023 0.00568 2.05870 A24 1.79320 -0.00166 0.00568 -0.01304 -0.00866 1.78454 A25 1.88160 -0.00054 -0.00312 -0.00466 -0.00664 1.87496 A26 1.90683 -0.00003 -0.00453 0.00873 0.00764 1.91447 A27 1.94737 0.00128 -0.00508 -0.00112 -0.00962 1.93775 A28 1.86816 0.00144 0.00216 0.01092 0.01307 1.88123 A29 2.11725 -0.00528 -0.01937 -0.03615 -0.05769 2.05956 A30 1.86359 0.00020 0.02552 -0.01226 0.01563 1.87921 A31 1.89368 -0.00257 -0.00072 -0.01796 -0.01980 1.87388 A32 1.93373 0.00378 -0.00093 0.02296 0.01968 1.95341 A33 1.85599 0.00346 -0.00294 0.03103 0.03024 1.88623 A34 1.76797 0.00144 0.00150 0.02232 0.02309 1.79106 D1 -3.12867 0.00027 0.00211 0.00151 0.00397 -3.12471 D2 0.00871 0.00008 0.00089 -0.00091 -0.00009 0.00862 D3 0.00613 0.00015 0.00097 0.00068 0.00180 0.00793 D4 -3.13967 -0.00004 -0.00025 -0.00173 -0.00225 3.14126 D5 -0.00017 -0.00015 -0.00128 -0.00518 -0.00684 -0.00700 D6 3.13824 -0.00009 -0.00129 -0.00240 -0.00384 3.13439 D7 -3.13499 -0.00003 -0.00013 -0.00435 -0.00464 -3.13963 D8 0.00342 0.00004 -0.00014 -0.00157 -0.00165 0.00177 D9 -0.01171 0.00013 0.00141 0.01027 0.01257 0.00086 D10 -3.09385 0.00095 0.00807 0.01271 0.02121 -3.07264 D11 3.12566 -0.00006 0.00019 0.00783 0.00851 3.13417 D12 0.04352 0.00077 0.00685 0.01028 0.01715 0.06066 D13 3.13765 0.00016 -0.00011 0.00361 0.00387 3.14152 D14 -0.00074 0.00009 -0.00010 0.00081 0.00086 0.00012 D15 -0.00532 0.00002 -0.00064 0.00192 0.00123 -0.00408 D16 3.13947 -0.00005 -0.00063 -0.00088 -0.00177 3.13771 D17 0.00224 0.00019 0.00301 0.00744 0.01128 0.01352 D18 3.13361 0.00056 0.00138 0.00945 0.01134 -3.13824 D19 -3.14073 0.00005 0.00248 0.00574 0.00863 -3.13210 D20 -0.00937 0.00042 0.00084 0.00775 0.00870 -0.00067 D21 1.73946 0.01576 0.16135 -0.02790 0.10285 1.84231 D22 -0.08183 -0.00436 -0.01535 -0.03320 -0.04167 -0.12350 D23 0.23398 0.00451 0.01923 0.07566 0.08624 0.32022 D24 2.32833 0.00296 0.02081 0.07696 0.09270 2.42103 D25 -1.98543 0.00364 0.02456 0.08160 0.10096 -1.88447 D26 -0.13755 0.00191 0.00184 -0.03064 -0.02882 -0.16637 D27 -2.37372 0.00076 -0.00616 -0.02051 -0.02358 -2.39730 D28 2.01651 0.00014 -0.01897 -0.03265 -0.04822 1.96829 D29 -2.38358 0.00592 0.06439 0.18199 0.23566 -2.14792 D30 1.66343 0.00477 0.05640 0.19212 0.24090 1.90433 D31 -0.22952 0.00415 0.04358 0.17997 0.21626 -0.01326 D32 0.00620 -0.00026 -0.00332 -0.01343 -0.01798 -0.01179 D33 3.08467 -0.00117 -0.01080 -0.01623 -0.02784 3.05683 D34 -3.12456 -0.00062 -0.00148 -0.01536 -0.01776 3.14087 D35 -0.04608 -0.00153 -0.00896 -0.01816 -0.02761 -0.07370 D36 2.98642 -0.00209 -0.00796 -0.05579 -0.06437 2.92205 D37 0.95273 0.00043 -0.01559 -0.04527 -0.06263 0.89010 D38 -1.10947 -0.00212 -0.01224 -0.06363 -0.07775 -1.18722 D39 -0.16577 -0.00172 -0.00976 -0.05381 -0.06450 -0.23027 D40 -2.19946 0.00079 -0.01738 -0.04329 -0.06276 -2.26222 D41 2.02153 -0.00175 -0.01403 -0.06164 -0.07788 1.94364 D42 -2.99968 -0.00037 0.00155 0.05407 0.05446 -2.94522 D43 -0.79493 -0.00102 0.02090 0.02638 0.04493 -0.75000 D44 1.11186 0.00406 0.02074 0.07805 0.09773 1.20959 D45 0.20389 0.00054 0.00837 0.05715 0.06386 0.26775 D46 2.40864 -0.00011 0.02772 0.02945 0.05433 2.46298 D47 -1.96776 0.00498 0.02756 0.08113 0.10713 -1.86062 Item Value Threshold Converged? Maximum Force 0.015759 0.000450 NO RMS Force 0.003289 0.000300 NO Maximum Displacement 0.756763 0.001800 NO RMS Displacement 0.095100 0.001200 NO Predicted change in Energy=-9.412126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993600 -1.126251 0.031434 2 6 0 -1.678093 -1.584183 0.113873 3 6 0 -2.187552 1.153446 -0.069596 4 6 0 -3.251749 0.249193 -0.065116 5 1 0 -3.818564 -1.838358 0.033731 6 1 0 -1.485885 -2.653596 0.172555 7 1 0 -2.394021 2.221684 -0.144939 8 1 0 -4.277046 0.610496 -0.136443 9 8 0 1.526989 1.398286 0.380819 10 16 0 2.167195 -0.147873 0.422181 11 8 0 3.055403 -0.283098 -0.739603 12 6 0 -0.855952 0.703220 0.026587 13 6 0 -0.596556 -0.677654 0.111923 14 6 0 0.206811 1.770418 0.016098 15 1 0 -0.038439 2.555668 0.778941 16 1 0 0.263225 2.267249 -0.976505 17 6 0 0.765945 -1.259328 0.111912 18 1 0 0.851698 -2.114132 0.815102 19 1 0 0.937712 -1.744834 -0.886833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395370 0.000000 3 C 2.420111 2.790667 0.000000 4 C 1.402786 2.422746 1.396499 0.000000 5 H 1.089801 2.156998 3.409071 2.165391 0.000000 6 H 2.150791 1.088132 3.878730 3.406016 2.474929 7 H 3.405770 3.881257 1.090613 2.152391 4.306412 8 H 2.166035 3.410841 2.159918 1.089432 2.497209 9 O 5.189517 4.386221 3.749752 4.935141 6.258696 10 S 5.267231 4.116343 4.571554 5.455280 6.232010 11 O 6.155960 4.982693 5.477330 6.365409 7.090014 12 C 2.813632 2.432231 1.408941 2.440162 3.903426 13 C 2.439988 1.411213 2.432518 2.817878 3.425592 14 C 4.316661 3.849126 2.474060 3.779201 5.406220 15 H 4.779987 4.502127 2.702763 4.044455 5.843984 16 H 4.810270 4.448727 2.840660 4.154302 5.876869 17 C 3.762761 2.465534 3.818059 4.295211 4.621591 18 H 4.046772 2.678136 4.549374 4.816469 4.743199 19 H 4.084247 2.805291 4.339951 4.712000 4.845446 6 7 8 9 10 6 H 0.000000 7 H 4.969293 0.000000 8 H 4.305852 2.478261 0.000000 9 O 5.053567 4.040882 5.880051 0.000000 10 S 4.436886 5.171182 6.512713 1.673972 0.000000 11 O 5.203325 6.026921 7.411283 2.533465 1.468652 12 C 3.418529 2.168135 3.426231 2.507390 3.165482 13 C 2.167702 3.420967 3.907304 2.981824 2.831121 14 C 4.739368 2.644599 4.633969 1.419286 2.772697 15 H 5.440518 2.552228 4.752621 1.987108 3.507312 16 H 5.347377 2.784697 4.905568 2.048054 3.378497 17 C 2.649226 4.708376 5.384207 2.777483 1.815242 18 H 2.483583 5.500516 5.884986 3.603013 2.398144 19 H 2.796780 5.232983 5.770994 3.439969 2.403212 11 12 13 14 15 11 O 0.000000 12 C 4.105919 0.000000 13 C 3.770620 1.407615 0.000000 14 C 3.592003 1.506150 2.578301 0.000000 15 H 4.465022 2.160076 3.348250 1.121916 0.000000 16 H 3.789017 2.169087 3.255203 1.111433 1.804377 17 C 2.630536 2.547435 1.481470 3.082398 3.955523 18 H 3.259771 3.387521 2.157631 4.017962 4.754018 19 H 2.577394 3.169311 2.119048 3.702228 4.714020 16 17 18 19 16 H 0.000000 17 C 3.724799 0.000000 18 H 4.769974 1.110188 0.000000 19 H 4.069371 1.123704 1.743663 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 3.033610 -0.955319 0.006870 2 6 0 1.748382 -1.493000 -0.071523 3 6 0 2.089254 1.269850 0.124147 4 6 0 3.207076 0.432909 0.109539 5 1 0 3.900834 -1.615231 -0.003339 6 1 0 1.622085 -2.571913 -0.135006 7 1 0 2.229945 2.348383 0.204214 8 1 0 4.208540 0.856324 0.177736 9 8 0 -1.635636 1.287667 -0.306564 10 16 0 -2.179626 -0.294766 -0.353076 11 8 0 -3.051688 -0.490334 0.812343 12 6 0 0.787417 0.738938 0.032132 13 6 0 0.613099 -0.654843 -0.059347 14 6 0 -0.338976 1.738571 0.053619 15 1 0 -0.146568 2.541291 -0.706193 16 1 0 -0.420647 2.225949 1.049147 17 6 0 -0.710978 -1.319343 -0.055725 18 1 0 -0.747634 -2.174233 -0.763070 19 1 0 -0.847258 -1.819559 0.941231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3371313 0.6761205 0.5467997 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 338.9134792115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.024420 0.001607 -0.011791 Ang= 3.11 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) = -0.706194863899E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764043 0.001596612 -0.000131697 2 6 -0.003007340 0.003123940 0.000862417 3 6 -0.001291744 -0.003296536 0.001469848 4 6 0.003149588 -0.000479903 0.000255999 5 1 0.000284337 0.000575178 0.000074116 6 1 0.000081131 -0.000206514 0.000174281 7 1 0.000213687 -0.000456584 -0.000065155 8 1 0.000767063 -0.000365683 -0.000069154 9 8 -0.004604515 -0.000857074 0.005338961 10 16 0.006894747 0.005583556 -0.003588748 11 8 -0.005276489 -0.002380178 0.003472872 12 6 0.002393295 -0.003235803 0.000135164 13 6 -0.001979240 0.005534897 -0.001661973 14 6 -0.004017114 0.000320144 0.000478822 15 1 0.001766357 -0.001580445 -0.001769266 16 1 0.002218131 -0.002682414 -0.000528027 17 6 0.001351961 -0.004958901 -0.007261082 18 1 -0.000406143 0.002411546 0.001789338 19 1 -0.000301755 0.001354161 0.001023283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261082 RMS 0.002719838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006504709 RMS 0.001597777 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -7.88D-03 DEPred=-9.41D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 1.2000D+00 2.0238D+00 Trust test= 8.38D-01 RLast= 6.75D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.00944 0.01549 0.01579 0.01774 Eigenvalues --- 0.02027 0.02049 0.02076 0.02128 0.02133 Eigenvalues --- 0.02165 0.02843 0.03583 0.04968 0.05835 Eigenvalues --- 0.07173 0.08673 0.10870 0.11871 0.12308 Eigenvalues --- 0.12910 0.14628 0.15998 0.16009 0.16025 Eigenvalues --- 0.16442 0.18880 0.22009 0.22671 0.24106 Eigenvalues --- 0.24812 0.26272 0.28910 0.31953 0.32666 Eigenvalues --- 0.32745 0.32818 0.33258 0.34821 0.34909 Eigenvalues --- 0.34964 0.35102 0.36246 0.37471 0.40995 Eigenvalues --- 0.42779 0.45706 0.45986 0.48995 0.63982 Eigenvalues --- 1.03511 RFO step: Lambda=-2.09107852D-03 EMin= 8.08171068D-03 Quartic linear search produced a step of -0.09799. Iteration 1 RMS(Cart)= 0.02973939 RMS(Int)= 0.00103766 Iteration 2 RMS(Cart)= 0.00112129 RMS(Int)= 0.00038315 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00038315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 -0.00338 -0.00051 -0.00522 -0.00569 2.63117 R2 2.65088 -0.00402 -0.00061 -0.00527 -0.00583 2.64505 R3 2.05943 -0.00059 -0.00020 -0.00099 -0.00119 2.05824 R4 2.05627 0.00023 -0.00002 0.00102 0.00100 2.05727 R5 2.66681 -0.00079 0.00015 0.00439 0.00454 2.67134 R6 2.63900 -0.00427 -0.00068 -0.00675 -0.00742 2.63158 R7 2.06096 -0.00048 -0.00017 -0.00089 -0.00106 2.05990 R8 2.66251 -0.00213 -0.00021 -0.00142 -0.00166 2.66085 R9 2.05873 -0.00084 -0.00018 -0.00181 -0.00199 2.05674 R10 3.16335 -0.00180 -0.00448 -0.01374 -0.01834 3.14501 R11 2.68206 -0.00284 -0.00346 0.00000 -0.00384 2.67822 R12 2.77535 -0.00572 -0.00211 -0.00585 -0.00796 2.76739 R13 3.43031 0.00120 0.00666 0.01294 0.01986 3.45017 R14 2.66001 -0.00650 -0.00144 -0.01051 -0.01188 2.64813 R15 2.84621 -0.00405 -0.00054 -0.01044 -0.01111 2.83510 R16 2.79957 0.00103 0.00041 0.00442 0.00505 2.80462 R17 2.12011 -0.00270 -0.00090 -0.00770 -0.00860 2.11151 R18 2.10030 -0.00061 -0.00047 -0.00228 -0.00276 2.09755 R19 2.09795 -0.00075 0.00054 -0.00477 -0.00423 2.09372 R20 2.12349 -0.00154 -0.00061 -0.00610 -0.00671 2.11678 A1 2.09364 -0.00051 0.00013 -0.00167 -0.00151 2.09212 A2 2.09335 0.00051 0.00025 0.00176 0.00200 2.09535 A3 2.09617 0.00001 -0.00038 -0.00009 -0.00047 2.09569 A4 2.08547 -0.00021 0.00008 -0.00056 -0.00046 2.08501 A5 2.10788 0.00052 -0.00036 0.00314 0.00275 2.11063 A6 2.08981 -0.00031 0.00028 -0.00259 -0.00230 2.08751 A7 2.08310 -0.00019 0.00022 -0.00036 -0.00010 2.08300 A8 2.10957 0.00063 -0.00036 0.00221 0.00177 2.11134 A9 2.09051 -0.00044 0.00014 -0.00185 -0.00167 2.08884 A10 2.08849 -0.00009 0.00017 -0.00058 -0.00042 2.08807 A11 2.09772 -0.00004 -0.00042 0.00023 -0.00019 2.09753 A12 2.09697 0.00013 0.00025 0.00036 0.00061 2.09758 A13 2.21964 0.00019 0.01091 -0.01276 -0.00343 2.21621 A14 1.87213 0.00292 0.03322 0.00883 0.04287 1.91500 A15 1.84013 -0.00156 -0.01016 0.00454 -0.00639 1.83374 A16 1.84966 -0.00445 -0.01776 0.00212 -0.01708 1.83258 A17 2.08493 0.00015 0.00037 0.00116 0.00164 2.08657 A18 2.02638 -0.00068 0.00205 -0.00151 0.00084 2.02722 A19 2.17182 0.00053 -0.00242 0.00041 -0.00243 2.16939 A20 2.08177 -0.00069 0.00005 -0.00438 -0.00445 2.07732 A21 2.04050 0.00064 0.00078 0.00503 0.00588 2.04638 A22 2.15875 0.00008 -0.00078 0.00042 -0.00045 2.15830 A23 2.05870 0.00110 -0.00056 -0.00770 -0.00946 2.04923 A24 1.78454 -0.00158 0.00085 -0.00743 -0.00593 1.77861 A25 1.87496 -0.00161 0.00065 -0.01161 -0.01088 1.86408 A26 1.91447 0.00089 -0.00075 0.01594 0.01517 1.92964 A27 1.93775 0.00012 0.00094 -0.00019 0.00115 1.93890 A28 1.88123 0.00102 -0.00128 0.01244 0.01098 1.89221 A29 2.05956 -0.00063 0.00565 -0.01509 -0.00961 2.04996 A30 1.87921 -0.00078 -0.00153 -0.01598 -0.01801 1.86120 A31 1.87388 0.00060 0.00194 0.01102 0.01309 1.88698 A32 1.95341 -0.00060 -0.00193 -0.01020 -0.01239 1.94102 A33 1.88623 0.00054 -0.00296 0.01692 0.01395 1.90018 A34 1.79106 0.00121 -0.00226 0.01963 0.01755 1.80861 D1 -3.12471 -0.00001 -0.00039 -0.00177 -0.00225 -3.12695 D2 0.00862 -0.00010 0.00001 -0.00428 -0.00429 0.00433 D3 0.00793 0.00000 -0.00018 -0.00069 -0.00090 0.00703 D4 3.14126 -0.00009 0.00022 -0.00320 -0.00295 3.13831 D5 -0.00700 -0.00018 0.00067 -0.00645 -0.00572 -0.01273 D6 3.13439 -0.00006 0.00038 -0.00255 -0.00213 3.13227 D7 -3.13963 -0.00019 0.00045 -0.00754 -0.00708 3.13648 D8 0.00177 -0.00007 0.00016 -0.00364 -0.00348 -0.00172 D9 0.00086 0.00044 -0.00123 0.01632 0.01499 0.01585 D10 -3.07264 0.00004 -0.00208 -0.00048 -0.00272 -3.07536 D11 3.13417 0.00034 -0.00083 0.01382 0.01295 -3.13607 D12 0.06066 -0.00005 -0.00168 -0.00299 -0.00476 0.05590 D13 3.14152 0.00022 -0.00038 0.00626 0.00586 -3.13581 D14 0.00012 0.00009 -0.00008 0.00236 0.00226 0.00238 D15 -0.00408 0.00014 -0.00012 0.00507 0.00499 0.00091 D16 3.13771 0.00001 0.00017 0.00117 0.00139 3.13910 D17 0.01352 0.00020 -0.00110 0.00707 0.00586 0.01938 D18 -3.13824 0.00045 -0.00111 0.01403 0.01286 -3.12538 D19 -3.13210 0.00012 -0.00085 0.00588 0.00499 -3.12711 D20 -0.00067 0.00037 -0.00085 0.01284 0.01199 0.01132 D21 1.84231 -0.00428 -0.01008 -0.07765 -0.08595 1.75636 D22 -0.12350 0.00022 0.00408 -0.08589 -0.08203 -0.20553 D23 0.32022 0.00072 -0.00845 0.12239 0.11453 0.43476 D24 2.42103 0.00128 -0.00908 0.13269 0.12398 2.54501 D25 -1.88447 0.00113 -0.00989 0.13898 0.12963 -1.75485 D26 -0.16637 -0.00062 0.00282 0.00716 0.01001 -0.15635 D27 -2.39730 0.00145 0.00231 0.04843 0.05040 -2.34690 D28 1.96829 0.00015 0.00472 0.02820 0.03271 2.00100 D29 -2.14792 -0.00133 -0.02309 -0.00564 -0.02805 -2.17597 D30 1.90433 0.00075 -0.02361 0.03564 0.01234 1.91667 D31 -0.01326 -0.00056 -0.02119 0.01541 -0.00535 -0.01861 D32 -0.01179 -0.00047 0.00176 -0.01753 -0.01558 -0.02737 D33 3.05683 -0.00003 0.00273 0.00065 0.00358 3.06041 D34 3.14087 -0.00074 0.00174 -0.02509 -0.02320 3.11767 D35 -0.07370 -0.00030 0.00271 -0.00691 -0.00404 -0.07774 D36 2.92205 -0.00095 0.00631 -0.07995 -0.07332 2.84873 D37 0.89010 -0.00028 0.00614 -0.07738 -0.07084 0.81926 D38 -1.18722 -0.00219 0.00762 -0.10285 -0.09519 -1.28240 D39 -0.23027 -0.00069 0.00632 -0.07261 -0.06592 -0.29619 D40 -2.26222 -0.00003 0.00615 -0.07003 -0.06344 -2.32566 D41 1.94364 -0.00193 0.00763 -0.09550 -0.08779 1.85585 D42 -2.94522 0.00128 -0.00534 0.05125 0.04603 -2.89919 D43 -0.75000 -0.00097 -0.00440 0.00542 0.00131 -0.74869 D44 1.20959 0.00048 -0.00958 0.03323 0.02375 1.23334 D45 0.26775 0.00090 -0.00626 0.03382 0.02758 0.29533 D46 2.46298 -0.00135 -0.00532 -0.01201 -0.01714 2.44584 D47 -1.86062 0.00010 -0.01050 0.01581 0.00530 -1.85533 Item Value Threshold Converged? Maximum Force 0.006505 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.140278 0.001800 NO RMS Displacement 0.029869 0.001200 NO Predicted change in Energy=-1.193107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996899 -1.122780 0.043671 2 6 0 -1.683768 -1.580808 0.111169 3 6 0 -2.188808 1.149024 -0.066331 4 6 0 -3.252223 0.250007 -0.053396 5 1 0 -3.823445 -1.831919 0.059216 6 1 0 -1.492368 -2.650745 0.172692 7 1 0 -2.393297 2.217417 -0.136599 8 1 0 -4.276418 0.613013 -0.115215 9 8 0 1.497201 1.390385 0.455051 10 16 0 2.163186 -0.134722 0.437589 11 8 0 3.063149 -0.267845 -0.709986 12 6 0 -0.857516 0.697857 0.015795 13 6 0 -0.596967 -0.677120 0.088416 14 6 0 0.201925 1.760116 0.014411 15 1 0 -0.060586 2.577079 0.730068 16 1 0 0.321218 2.203940 -0.995952 17 6 0 0.769053 -1.257248 0.077457 18 1 0 0.851060 -2.103149 0.788288 19 1 0 0.953026 -1.732152 -0.920221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392358 0.000000 3 C 2.413753 2.781825 0.000000 4 C 1.399699 2.416406 1.392570 0.000000 5 H 1.089174 2.154989 3.402033 2.161804 0.000000 6 H 2.148241 1.088662 3.870453 3.400378 2.473312 7 H 3.399081 3.871864 1.090054 2.148343 4.298929 8 H 2.162265 3.403812 2.155879 1.088379 2.492650 9 O 5.165479 4.366326 3.730517 4.910806 6.232914 10 S 5.268578 4.122714 4.565281 5.451215 6.234052 11 O 6.166287 4.993134 5.477669 6.370495 7.103744 12 C 2.809352 2.425717 1.408060 2.437207 3.898511 13 C 2.441371 1.413614 2.427490 2.816037 3.427036 14 C 4.306323 3.837573 2.468918 3.770433 5.395214 15 H 4.773053 4.506193 2.683826 4.026863 5.835102 16 H 4.812254 4.423799 2.877025 4.180401 5.880457 17 C 3.768503 2.474299 3.815725 4.296464 4.628350 18 H 4.040095 2.675198 4.532968 4.804447 4.738788 19 H 4.111244 2.835375 4.347577 4.729108 4.876877 6 7 8 9 10 6 H 0.000000 7 H 4.960477 0.000000 8 H 4.299528 2.474007 0.000000 9 O 5.034678 4.021195 5.853562 0.000000 10 S 4.445629 5.159825 6.506397 1.664269 0.000000 11 O 5.216327 6.023131 7.416125 2.561099 1.464440 12 C 3.411860 2.165851 3.422462 2.493438 3.161604 13 C 2.168880 3.414056 3.904391 2.965558 2.834530 14 C 4.727724 2.639528 4.624738 1.417253 2.759717 15 H 5.448927 2.514361 4.727081 1.977518 3.519171 16 H 5.312512 2.847326 4.944189 2.037209 3.304123 17 C 2.657993 4.703146 5.384401 2.771775 1.825751 18 H 2.484044 5.481657 5.872383 3.568379 2.391521 19 H 2.831646 5.235555 5.787479 3.455103 2.420727 11 12 13 14 15 11 O 0.000000 12 C 4.102555 0.000000 13 C 3.768474 1.401329 0.000000 14 C 3.581058 1.500270 2.565896 0.000000 15 H 4.463750 2.162581 3.359945 1.117365 0.000000 16 H 3.702659 2.163639 3.212386 1.109975 1.806697 17 C 2.619516 2.544006 1.484142 3.070846 3.976967 18 H 3.241374 3.370700 2.149456 3.993129 4.768545 19 H 2.577017 3.171614 2.129065 3.692374 4.724440 16 17 18 19 16 H 0.000000 17 C 3.651382 0.000000 18 H 4.692043 1.107950 0.000000 19 H 3.987197 1.120153 1.751296 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 3.034821 -0.949942 -0.015403 2 6 0 1.752566 -1.488827 -0.079317 3 6 0 2.086420 1.264701 0.133244 4 6 0 3.204123 0.434738 0.099284 5 1 0 3.904168 -1.605312 -0.047437 6 1 0 1.628318 -2.567749 -0.154633 7 1 0 2.223904 2.342787 0.217182 8 1 0 4.203951 0.860671 0.158390 9 8 0 -1.611812 1.280483 -0.356232 10 16 0 -2.180383 -0.283652 -0.355417 11 8 0 -3.060305 -0.488998 0.797038 12 6 0 0.785484 0.731720 0.054942 13 6 0 0.611315 -0.655812 -0.035294 14 6 0 -0.338619 1.724994 0.079652 15 1 0 -0.134165 2.566646 -0.626270 16 1 0 -0.476911 2.146471 1.097137 17 6 0 -0.715368 -1.320955 -0.022098 18 1 0 -0.750110 -2.160478 -0.744280 19 1 0 -0.860535 -1.820194 0.970086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3552783 0.6761996 0.5481201 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 339.2515554248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001275 0.000509 0.000288 Ang= -0.16 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) = -0.724294263180E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022358 -0.001536439 0.000018464 2 6 0.000532420 0.001167804 0.000274556 3 6 -0.001408291 -0.000167197 0.001131711 4 6 0.000240661 0.001532110 0.000038572 5 1 -0.000036544 0.000065257 0.000078425 6 1 0.000263139 -0.000072075 0.000073199 7 1 0.000128542 0.000146500 -0.000071039 8 1 -0.000069081 -0.000051102 -0.000143287 9 8 -0.001781503 -0.001214901 0.006990439 10 16 0.004060181 0.000708243 -0.001857245 11 8 -0.003100429 -0.000823058 0.000580163 12 6 0.000790884 -0.000914999 0.000960425 13 6 -0.000780085 -0.000388380 -0.000955271 14 6 -0.000895949 0.002307981 -0.003855884 15 1 0.000734956 -0.000258004 -0.000705009 16 1 0.000522220 -0.000983271 -0.001401809 17 6 0.000038421 -0.001675121 -0.003486625 18 1 -0.000075738 0.000354343 0.001294880 19 1 -0.000186163 0.001802309 0.001035335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006990439 RMS 0.001600759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506130 RMS 0.000741327 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -1.81D-03 DEPred=-1.19D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.0182D+00 9.9811D-01 Trust test= 1.52D+00 RLast= 3.33D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00869 0.01545 0.01612 0.01774 Eigenvalues --- 0.02028 0.02049 0.02075 0.02128 0.02133 Eigenvalues --- 0.02165 0.03160 0.04159 0.05080 0.05631 Eigenvalues --- 0.07125 0.08691 0.10695 0.11866 0.12231 Eigenvalues --- 0.12712 0.14534 0.15998 0.16008 0.16031 Eigenvalues --- 0.16374 0.19035 0.22009 0.22702 0.24082 Eigenvalues --- 0.24872 0.26626 0.29099 0.31925 0.32601 Eigenvalues --- 0.32707 0.32840 0.33244 0.34823 0.34909 Eigenvalues --- 0.34964 0.35101 0.36597 0.37728 0.41152 Eigenvalues --- 0.42714 0.45897 0.46440 0.52460 0.70914 Eigenvalues --- 1.03503 RFO step: Lambda=-2.54906035D-03 EMin= 2.51252880D-03 Quartic linear search produced a step of 1.40826. Iteration 1 RMS(Cart)= 0.06998478 RMS(Int)= 0.03101154 Iteration 2 RMS(Cart)= 0.02738179 RMS(Int)= 0.00329177 Iteration 3 RMS(Cart)= 0.00104061 RMS(Int)= 0.00317684 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00317684 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00317684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63117 -0.00073 -0.00802 -0.00201 -0.00934 2.62184 R2 2.64505 0.00122 -0.00822 0.00447 -0.00274 2.64231 R3 2.05824 -0.00001 -0.00167 -0.00015 -0.00182 2.05642 R4 2.05727 0.00012 0.00141 0.00066 0.00207 2.05934 R5 2.67134 -0.00164 0.00639 -0.00345 0.00263 2.67397 R6 2.63158 -0.00056 -0.01045 -0.00157 -0.01170 2.61987 R7 2.05990 0.00012 -0.00149 0.00040 -0.00109 2.05881 R8 2.66085 0.00078 -0.00234 0.00329 0.00027 2.66112 R9 2.05674 0.00006 -0.00280 0.00012 -0.00269 2.05405 R10 3.14501 0.00028 -0.02582 0.00673 -0.02024 3.12477 R11 2.67822 0.00145 -0.00541 0.00144 -0.00745 2.67076 R12 2.76739 -0.00229 -0.01121 0.00098 -0.01023 2.75716 R13 3.45017 -0.00055 0.02797 -0.00195 0.02889 3.47906 R14 2.64813 -0.00045 -0.01673 0.00014 -0.01703 2.63110 R15 2.83510 0.00026 -0.01565 0.00299 -0.01495 2.82015 R16 2.80462 -0.00073 0.00711 0.00097 0.01087 2.81550 R17 2.11151 -0.00081 -0.01211 -0.00376 -0.01587 2.09565 R18 2.09755 0.00094 -0.00388 0.00413 0.00025 2.09780 R19 2.09372 0.00055 -0.00596 0.00408 -0.00188 2.09184 R20 2.11678 -0.00172 -0.00945 -0.00742 -0.01687 2.09991 A1 2.09212 -0.00005 -0.00213 0.00109 -0.00055 2.09157 A2 2.09535 0.00009 0.00281 0.00051 0.00308 2.09843 A3 2.09569 -0.00005 -0.00067 -0.00160 -0.00252 2.09318 A4 2.08501 0.00017 -0.00065 0.00300 0.00278 2.08779 A5 2.11063 0.00016 0.00387 -0.00224 0.00078 2.11140 A6 2.08751 -0.00034 -0.00324 -0.00075 -0.00357 2.08394 A7 2.08300 0.00030 -0.00014 0.00301 0.00366 2.08666 A8 2.11134 -0.00029 0.00250 -0.00316 -0.00227 2.10908 A9 2.08884 -0.00001 -0.00236 0.00018 -0.00138 2.08745 A10 2.08807 -0.00020 -0.00059 0.00107 0.00059 2.08867 A11 2.09753 0.00004 -0.00027 -0.00168 -0.00201 2.09551 A12 2.09758 0.00017 0.00085 0.00063 0.00142 2.09900 A13 2.21621 -0.00005 -0.00484 -0.02086 -0.04464 2.17157 A14 1.91500 0.00072 0.06037 -0.02633 0.03608 1.95108 A15 1.83374 -0.00032 -0.00900 -0.00888 -0.02690 1.80684 A16 1.83258 -0.00249 -0.02406 -0.00906 -0.03278 1.79979 A17 2.08657 -0.00013 0.00231 0.00019 0.00452 2.09109 A18 2.02722 0.00022 0.00118 0.01035 0.01804 2.04526 A19 2.16939 -0.00009 -0.00343 -0.01058 -0.02257 2.14682 A20 2.07732 0.00051 -0.00626 0.00309 -0.00366 2.07366 A21 2.04638 -0.00080 0.00827 0.00234 0.01414 2.06052 A22 2.15830 0.00030 -0.00063 -0.00601 -0.00993 2.14836 A23 2.04923 -0.00071 -0.01333 -0.02072 -0.04934 1.99989 A24 1.77861 -0.00060 -0.00835 -0.01322 -0.01538 1.76324 A25 1.86408 0.00047 -0.01532 0.02204 0.01039 1.87447 A26 1.92964 0.00036 0.02136 0.00193 0.02660 1.95624 A27 1.93890 0.00014 0.00162 0.00587 0.00996 1.94886 A28 1.89221 0.00037 0.01546 0.00452 0.01851 1.91071 A29 2.04996 0.00031 -0.01353 -0.00211 -0.01864 2.03132 A30 1.86120 -0.00073 -0.02536 -0.00187 -0.02798 1.83322 A31 1.88698 -0.00003 0.01844 0.00682 0.02612 1.91310 A32 1.94102 -0.00017 -0.01745 -0.00185 -0.01994 1.92108 A33 1.90018 -0.00015 0.01965 -0.01061 0.00952 1.90971 A34 1.80861 0.00087 0.02472 0.01191 0.03689 1.84550 D1 -3.12695 -0.00007 -0.00316 0.00104 -0.00254 -3.12949 D2 0.00433 -0.00001 -0.00605 0.00254 -0.00367 0.00066 D3 0.00703 -0.00003 -0.00127 0.00091 -0.00052 0.00651 D4 3.13831 0.00003 -0.00416 0.00241 -0.00166 3.13666 D5 -0.01273 0.00001 -0.00806 -0.00042 -0.00828 -0.02101 D6 3.13227 -0.00006 -0.00299 -0.00688 -0.00968 3.12259 D7 3.13648 -0.00004 -0.00997 -0.00031 -0.01031 3.12616 D8 -0.00172 -0.00011 -0.00490 -0.00676 -0.01171 -0.01343 D9 0.01585 -0.00002 0.02111 -0.00353 0.01729 0.03315 D10 -3.07536 -0.00009 -0.00383 0.00890 0.00428 -3.07109 D11 -3.13607 0.00004 0.01824 -0.00200 0.01620 -3.11987 D12 0.05590 -0.00003 -0.00670 0.01043 0.00318 0.05909 D13 -3.13581 -0.00009 0.00825 -0.00716 0.00103 -3.13477 D14 0.00238 -0.00002 0.00319 -0.00071 0.00243 0.00481 D15 0.00091 0.00003 0.00703 -0.00066 0.00656 0.00747 D16 3.13910 0.00010 0.00196 0.00579 0.00796 -3.13613 D17 0.01938 -0.00007 0.00826 -0.00041 0.00739 0.02677 D18 -3.12538 -0.00015 0.01811 -0.01272 0.00525 -3.12013 D19 -3.12711 0.00005 0.00703 0.00612 0.01294 -3.11417 D20 0.01132 -0.00003 0.01689 -0.00619 0.01080 0.02211 D21 1.75636 -0.00351 -0.12104 -0.16288 -0.28353 1.47283 D22 -0.20553 -0.00080 -0.11552 -0.13648 -0.24743 -0.45296 D23 0.43476 0.00146 0.16129 0.20686 0.36559 0.80035 D24 2.54501 0.00108 0.17460 0.18810 0.36175 2.90676 D25 -1.75485 0.00141 0.18255 0.19551 0.37939 -1.37545 D26 -0.15635 -0.00031 0.01410 0.00152 0.01638 -0.13998 D27 -2.34690 0.00032 0.07098 0.00717 0.07762 -2.26928 D28 2.00100 -0.00031 0.04606 -0.00860 0.03724 2.03825 D29 -2.17597 0.00009 -0.03950 0.03868 0.00060 -2.17537 D30 1.91667 0.00072 0.01738 0.04433 0.06184 1.97852 D31 -0.01861 0.00008 -0.00754 0.02856 0.02146 0.00285 D32 -0.02737 0.00005 -0.02194 0.00239 -0.01895 -0.04631 D33 3.06041 0.00010 0.00505 -0.01061 -0.00449 3.05593 D34 3.11767 0.00014 -0.03268 0.01573 -0.01676 3.10091 D35 -0.07774 0.00018 -0.00569 0.00273 -0.00230 -0.08004 D36 2.84873 -0.00106 -0.10325 -0.12024 -0.22094 2.62779 D37 0.81926 -0.00007 -0.09976 -0.09038 -0.18758 0.63168 D38 -1.28240 -0.00087 -0.13405 -0.10125 -0.23703 -1.51944 D39 -0.29619 -0.00114 -0.09283 -0.13319 -0.22309 -0.51929 D40 -2.32566 -0.00015 -0.08934 -0.10333 -0.18974 -2.51540 D41 1.85585 -0.00095 -0.12363 -0.11420 -0.23919 1.61667 D42 -2.89919 0.00079 0.06482 0.04526 0.10991 -2.78928 D43 -0.74869 -0.00013 0.00185 0.03935 0.04180 -0.70689 D44 1.23334 0.00073 0.03345 0.04658 0.08062 1.31395 D45 0.29533 0.00071 0.03884 0.05802 0.09605 0.39138 D46 2.44584 -0.00021 -0.02414 0.05211 0.02794 2.47378 D47 -1.85533 0.00065 0.00746 0.05934 0.06676 -1.78856 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.403913 0.001800 NO RMS Displacement 0.090786 0.001200 NO Predicted change in Energy=-2.693404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001421 -1.118278 0.076189 2 6 0 -1.693004 -1.578280 0.113099 3 6 0 -2.193748 1.146153 -0.051837 4 6 0 -3.254108 0.253606 -0.019638 5 1 0 -3.830810 -1.821630 0.116301 6 1 0 -1.500054 -2.648952 0.176376 7 1 0 -2.392931 2.215090 -0.120082 8 1 0 -4.277505 0.616819 -0.066662 9 8 0 1.395699 1.346374 0.668793 10 16 0 2.142031 -0.120123 0.505628 11 8 0 3.032092 -0.149204 -0.650097 12 6 0 -0.863046 0.688551 0.001753 13 6 0 -0.602720 -0.678139 0.055930 14 6 0 0.214110 1.721378 -0.009926 15 1 0 -0.074742 2.631448 0.554122 16 1 0 0.500802 2.002761 -1.044805 17 6 0 0.773621 -1.246604 0.007707 18 1 0 0.851075 -2.112771 0.692621 19 1 0 0.972182 -1.647845 -1.009348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387416 0.000000 3 C 2.407566 2.774975 0.000000 4 C 1.398248 2.410492 1.386377 0.000000 5 H 1.088209 2.151615 3.393520 2.158164 0.000000 6 H 2.146417 1.089758 3.864727 3.397054 2.473964 7 H 3.394131 3.864445 1.089476 2.144559 4.291676 8 H 2.158554 3.395648 2.149991 1.086957 2.485769 9 O 5.075466 4.289812 3.666541 4.825846 6.136603 10 S 5.256979 4.121624 4.551175 5.434509 6.222663 11 O 6.153851 4.995123 5.417126 6.330564 7.105195 12 C 2.800504 2.416558 1.408204 2.430394 3.888670 13 C 2.438832 1.415006 2.423019 2.811356 3.425169 14 C 4.290770 3.813130 2.475969 3.766031 5.378682 15 H 4.780618 4.531565 2.657719 4.011446 5.842058 16 H 4.823182 4.356304 2.996725 4.267302 5.893811 17 C 3.777843 2.491054 3.812362 4.298137 4.641469 18 H 4.026256 2.663430 4.521697 4.791616 4.726199 19 H 4.153114 2.892740 4.329707 4.738837 4.936195 6 7 8 9 10 6 H 0.000000 7 H 4.954193 0.000000 8 H 4.294015 2.471628 0.000000 9 O 4.958880 3.966196 5.767009 0.000000 10 S 4.446140 5.139126 6.486990 1.653556 0.000000 11 O 5.241387 5.941521 7.372746 2.579535 1.459025 12 C 3.402234 2.164652 3.415898 2.445323 3.152511 13 C 2.168829 3.406848 3.898204 2.909971 2.836770 14 C 4.698175 2.655664 4.625784 1.413308 2.715474 15 H 5.482411 2.449879 4.701842 1.956211 3.533777 16 H 5.208949 3.045306 5.070485 2.041593 3.099050 17 C 2.676681 4.693262 5.384398 2.747281 1.841040 18 H 2.466131 5.469410 5.859139 3.501838 2.381634 19 H 2.918922 5.199716 5.794530 3.458449 2.449006 11 12 13 14 15 11 O 0.000000 12 C 4.037182 0.000000 13 C 3.740334 1.392317 0.000000 14 C 3.442370 1.492358 2.535592 0.000000 15 H 4.339883 2.168267 3.388262 1.108969 0.000000 16 H 3.345770 2.163912 3.101065 1.110110 1.811923 17 C 2.595705 2.534470 1.489896 3.020311 4.007191 18 H 3.227278 3.356027 2.139408 3.949683 4.835694 19 H 2.572589 3.138333 2.134353 3.595160 4.674702 16 17 18 19 16 H 0.000000 17 C 3.426454 0.000000 18 H 4.480954 1.106956 0.000000 19 H 3.681084 1.111226 1.768481 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 3.032469 -0.925231 -0.059561 2 6 0 1.759880 -1.477204 -0.087212 3 6 0 2.067285 1.270971 0.144131 4 6 0 3.188037 0.458312 0.069689 5 1 0 3.909191 -1.565690 -0.132850 6 1 0 1.642929 -2.556970 -0.176651 7 1 0 2.190670 2.349327 0.238383 8 1 0 4.183504 0.892976 0.109555 9 8 0 -1.540102 1.230811 -0.510597 10 16 0 -2.176357 -0.289430 -0.375333 11 8 0 -3.040338 -0.412856 0.793879 12 6 0 0.771990 0.720222 0.100248 13 6 0 0.609209 -0.659784 0.012897 14 6 0 -0.375937 1.672076 0.158316 15 1 0 -0.163550 2.615064 -0.385262 16 1 0 -0.662682 1.904849 1.205186 17 6 0 -0.721763 -1.327027 0.068490 18 1 0 -0.749772 -2.178276 -0.638576 19 1 0 -0.872083 -1.768049 1.077314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3950102 0.6807568 0.5568986 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4368262543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003338 0.001089 -0.001139 Ang= 0.42 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) = -0.756346029980E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001175759 -0.003832259 0.000289580 2 6 0.004882134 -0.002554377 -0.000003725 3 6 0.000756078 0.003791908 0.000601000 4 6 -0.004010157 0.002099848 -0.000287600 5 1 -0.000517223 -0.000596049 0.000020630 6 1 0.000194329 0.000252380 -0.000123948 7 1 0.000146998 0.000661940 0.000196733 8 1 -0.001171724 0.000320457 0.000025742 9 8 0.003737691 -0.000914128 0.010072837 10 16 -0.001124668 -0.006211543 -0.001326810 11 8 0.002644898 0.001130736 -0.003443735 12 6 -0.004038827 0.003922891 0.000000824 13 6 0.002694289 -0.008358702 -0.000445042 14 6 0.002246433 0.005674006 -0.008485914 15 1 -0.001794761 0.003174500 -0.000207300 16 1 -0.001255834 0.000467797 -0.001453318 17 6 -0.003835323 0.001770288 0.005355051 18 1 0.000433813 -0.002162255 -0.000710902 19 1 0.001187613 0.001362561 -0.000074104 ------------------------------------------------------------------- Cartesian Forces: Max 0.010072837 RMS 0.003117048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010023128 RMS 0.002160801 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.21D-03 DEPred=-2.69D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-01 DXNew= 2.0182D+00 2.8443D+00 Trust test= 1.19D+00 RLast= 9.48D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00899 0.01562 0.01627 0.01773 Eigenvalues --- 0.02028 0.02050 0.02079 0.02129 0.02133 Eigenvalues --- 0.02165 0.03146 0.04382 0.05500 0.05618 Eigenvalues --- 0.07124 0.08707 0.11528 0.11742 0.11933 Eigenvalues --- 0.12093 0.14495 0.16001 0.16007 0.16029 Eigenvalues --- 0.16308 0.18608 0.22009 0.22707 0.23802 Eigenvalues --- 0.24807 0.26715 0.28520 0.31809 0.32644 Eigenvalues --- 0.32782 0.32863 0.33158 0.34857 0.34920 Eigenvalues --- 0.34963 0.35107 0.37075 0.38138 0.41235 Eigenvalues --- 0.42815 0.45900 0.46773 0.53027 0.81520 Eigenvalues --- 1.07895 RFO step: Lambda=-1.61479436D-03 EMin= 1.96345107D-03 Quartic linear search produced a step of 0.35559. Iteration 1 RMS(Cart)= 0.06154577 RMS(Int)= 0.00889858 Iteration 2 RMS(Cart)= 0.00936725 RMS(Int)= 0.00246902 Iteration 3 RMS(Cart)= 0.00011243 RMS(Int)= 0.00246696 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00246696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62184 0.00357 -0.00332 0.00228 -0.00049 2.62135 R2 2.64231 0.00641 -0.00097 0.00343 0.00329 2.64559 R3 2.05642 0.00078 -0.00065 0.00052 -0.00013 2.05629 R4 2.05934 -0.00022 0.00074 -0.00037 0.00036 2.05971 R5 2.67397 -0.00118 0.00094 -0.00202 -0.00136 2.67262 R6 2.61987 0.00531 -0.00416 0.00370 -0.00018 2.61969 R7 2.05881 0.00061 -0.00039 -0.00006 -0.00045 2.05836 R8 2.66112 0.00284 0.00010 -0.00020 -0.00065 2.66047 R9 2.05405 0.00121 -0.00096 0.00096 0.00000 2.05405 R10 3.12477 0.00476 -0.00720 0.01483 0.00669 3.13146 R11 2.67076 0.01002 -0.00265 0.01771 0.01226 2.68303 R12 2.75716 0.00432 -0.00364 0.00221 -0.00143 2.75573 R13 3.47906 -0.00190 0.01027 -0.00823 0.00429 3.48335 R14 2.63110 0.00921 -0.00606 0.00882 0.00246 2.63356 R15 2.82015 0.00685 -0.00532 0.00832 0.00128 2.82143 R16 2.81550 -0.00274 0.00387 -0.00248 0.00353 2.81903 R17 2.09565 0.00297 -0.00564 0.00279 -0.00286 2.09279 R18 2.09780 0.00115 0.00009 -0.00048 -0.00039 2.09741 R19 2.09184 0.00128 -0.00067 0.00135 0.00068 2.09253 R20 2.09991 -0.00021 -0.00600 -0.00229 -0.00828 2.09163 A1 2.09157 0.00057 -0.00020 0.00120 0.00142 2.09299 A2 2.09843 -0.00041 0.00109 -0.00020 0.00068 2.09911 A3 2.09318 -0.00016 -0.00089 -0.00099 -0.00209 2.09108 A4 2.08779 0.00042 0.00099 0.00090 0.00225 2.09003 A5 2.11140 -0.00034 0.00028 -0.00203 -0.00246 2.10894 A6 2.08394 -0.00008 -0.00127 0.00116 0.00024 2.08418 A7 2.08666 0.00072 0.00130 0.00241 0.00435 2.09101 A8 2.10908 -0.00089 -0.00081 -0.00157 -0.00365 2.10543 A9 2.08745 0.00017 -0.00049 -0.00084 -0.00070 2.08675 A10 2.08867 -0.00010 0.00021 0.00101 0.00136 2.09002 A11 2.09551 -0.00004 -0.00072 -0.00138 -0.00216 2.09335 A12 2.09900 0.00015 0.00051 0.00036 0.00080 2.09980 A13 2.17157 -0.00127 -0.01587 -0.02836 -0.05783 2.11374 A14 1.95108 -0.00144 0.01283 -0.01042 0.00424 1.95532 A15 1.80684 0.00187 -0.00956 -0.00167 -0.01869 1.78815 A16 1.79979 0.00180 -0.01166 0.00183 -0.01008 1.78972 A17 2.09109 -0.00064 0.00161 -0.00058 0.00262 2.09371 A18 2.04526 0.00135 0.00642 0.00923 0.02090 2.06616 A19 2.14682 -0.00071 -0.00803 -0.00860 -0.02351 2.12330 A20 2.07366 0.00144 -0.00130 0.00234 0.00082 2.07448 A21 2.06052 -0.00243 0.00503 -0.00078 0.00729 2.06781 A22 2.14836 0.00099 -0.00353 -0.00153 -0.00792 2.14044 A23 1.99989 -0.00350 -0.01754 -0.02397 -0.05333 1.94656 A24 1.76324 0.00213 -0.00547 0.00832 0.00776 1.77099 A25 1.87447 0.00258 0.00370 0.01087 0.01729 1.89176 A26 1.95624 -0.00027 0.00946 0.00613 0.01868 1.97492 A27 1.94886 0.00013 0.00354 0.00051 0.00555 1.95441 A28 1.91071 -0.00079 0.00658 -0.00063 0.00485 1.91556 A29 2.03132 0.00134 -0.00663 -0.00324 -0.01194 2.01938 A30 1.83322 -0.00013 -0.00995 0.00342 -0.00636 1.82686 A31 1.91310 -0.00157 0.00929 -0.01117 -0.00123 1.91186 A32 1.92108 0.00069 -0.00709 0.00949 0.00296 1.92403 A33 1.90971 -0.00027 0.00339 -0.00124 0.00220 1.91191 A34 1.84550 -0.00017 0.01312 0.00373 0.01675 1.86225 D1 -3.12949 -0.00018 -0.00090 -0.00374 -0.00492 -3.13441 D2 0.00066 0.00007 -0.00131 -0.00074 -0.00216 -0.00150 D3 0.00651 -0.00007 -0.00019 -0.00033 -0.00063 0.00588 D4 3.13666 0.00017 -0.00059 0.00267 0.00213 3.13879 D5 -0.02101 0.00024 -0.00294 0.00312 0.00031 -0.02070 D6 3.12259 0.00009 -0.00344 0.00470 0.00140 3.12399 D7 3.12616 0.00014 -0.00367 -0.00028 -0.00397 3.12219 D8 -0.01343 -0.00002 -0.00416 0.00130 -0.00289 -0.01631 D9 0.03315 -0.00055 0.00615 -0.00595 0.00000 0.03315 D10 -3.07109 -0.00039 0.00152 -0.00675 -0.00575 -3.07684 D11 -3.11987 -0.00030 0.00576 -0.00295 0.00277 -3.11710 D12 0.05909 -0.00014 0.00113 -0.00376 -0.00299 0.05610 D13 -3.13477 -0.00026 0.00037 0.00374 0.00409 -3.13069 D14 0.00481 -0.00011 0.00086 0.00215 0.00299 0.00780 D15 0.00747 -0.00012 0.00233 0.00113 0.00361 0.01108 D16 -3.13613 0.00004 0.00283 -0.00045 0.00251 -3.13362 D17 0.02677 -0.00044 0.00263 -0.00797 -0.00575 0.02102 D18 -3.12013 -0.00064 0.00187 0.00159 0.00350 -3.11663 D19 -3.11417 -0.00030 0.00460 -0.01058 -0.00623 -3.12040 D20 0.02211 -0.00049 0.00384 -0.00102 0.00302 0.02513 D21 1.47283 -0.00020 -0.10082 -0.07519 -0.17518 1.29765 D22 -0.45296 -0.00265 -0.08798 -0.07222 -0.15575 -0.60871 D23 0.80035 0.00125 0.13000 0.10359 0.23043 1.03078 D24 2.90676 0.00056 0.12864 0.10444 0.23159 3.13835 D25 -1.37545 0.00153 0.13491 0.11124 0.24688 -1.12857 D26 -0.13998 0.00098 0.00582 0.00668 0.01349 -0.12649 D27 -2.26928 -0.00065 0.02760 -0.00601 0.02177 -2.24751 D28 2.03825 0.00031 0.01324 -0.00705 0.00624 2.04449 D29 -2.17537 0.00115 0.00021 0.01804 0.01950 -2.15588 D30 1.97852 -0.00048 0.02199 0.00536 0.02778 2.00629 D31 0.00285 0.00048 0.00763 0.00431 0.01225 0.01510 D32 -0.04631 0.00069 -0.00674 0.01010 0.00379 -0.04252 D33 3.05593 0.00044 -0.00160 0.01098 0.01015 3.06608 D34 3.10091 0.00089 -0.00596 -0.00010 -0.00591 3.09500 D35 -0.08004 0.00064 -0.00082 0.00077 0.00045 -0.07959 D36 2.62779 -0.00043 -0.07856 -0.07625 -0.15277 2.47503 D37 0.63168 -0.00068 -0.06670 -0.07545 -0.14030 0.49138 D38 -1.51944 0.00045 -0.08429 -0.07954 -0.16526 -1.68470 D39 -0.51929 -0.00063 -0.07933 -0.06632 -0.14327 -0.66255 D40 -2.51540 -0.00088 -0.06747 -0.06553 -0.13080 -2.64620 D41 1.61667 0.00025 -0.08505 -0.06962 -0.15576 1.46090 D42 -2.78928 -0.00003 0.03908 0.02908 0.06806 -2.72122 D43 -0.70689 0.00127 0.01486 0.03866 0.05375 -0.65314 D44 1.31395 0.00130 0.02867 0.04783 0.07705 1.39101 D45 0.39138 0.00013 0.03416 0.02814 0.06186 0.45324 D46 2.47378 0.00143 0.00994 0.03772 0.04755 2.52133 D47 -1.78856 0.00146 0.02374 0.04690 0.07085 -1.71771 Item Value Threshold Converged? Maximum Force 0.010023 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.274864 0.001800 NO RMS Displacement 0.066858 0.001200 NO Predicted change in Energy=-1.485582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004185 -1.117641 0.096339 2 6 0 -1.696434 -1.579973 0.112074 3 6 0 -2.199308 1.149668 -0.042500 4 6 0 -3.258109 0.256158 0.005988 5 1 0 -3.834510 -1.818663 0.152742 6 1 0 -1.501987 -2.650547 0.175712 7 1 0 -2.395867 2.219343 -0.102513 8 1 0 -4.282768 0.617706 -0.022915 9 8 0 1.309373 1.308637 0.802519 10 16 0 2.115820 -0.118062 0.557264 11 8 0 3.001382 -0.053994 -0.599554 12 6 0 -0.869482 0.688273 -0.015156 13 6 0 -0.608344 -0.679706 0.035978 14 6 0 0.231973 1.695981 -0.037123 15 1 0 -0.057326 2.667124 0.409703 16 1 0 0.627026 1.857310 -1.061714 17 6 0 0.773579 -1.237923 -0.027623 18 1 0 0.854820 -2.134025 0.617785 19 1 0 0.991870 -1.569313 -1.060884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387159 0.000000 3 C 2.409936 2.779877 0.000000 4 C 1.399987 2.412770 1.386280 0.000000 5 H 1.088142 2.151742 3.394554 2.158392 0.000000 6 H 2.147720 1.089950 3.869821 3.400251 2.476534 7 H 3.397801 3.869116 1.089239 2.146935 4.294222 8 H 2.158801 3.396635 2.150389 1.086958 2.483482 9 O 4.999230 4.225596 3.612503 4.754374 6.054895 10 S 5.236989 4.107147 4.537310 5.415077 6.201783 11 O 6.138603 4.990442 5.367149 6.296357 7.099960 12 C 2.798341 2.417639 1.407860 2.427491 3.886427 13 C 2.436284 1.414288 2.425682 2.810337 3.423303 14 C 4.290338 3.804325 2.491910 3.775662 5.378202 15 H 4.806934 4.562136 2.663690 4.027500 5.869875 16 H 4.834988 4.311746 3.086700 4.335661 5.907029 17 C 3.781710 2.497494 3.812987 4.299758 4.648039 18 H 4.024532 2.659251 4.532804 4.796192 4.722873 19 H 4.184689 2.933074 4.314345 4.746881 4.982871 6 7 8 9 10 6 H 0.000000 7 H 4.959059 0.000000 8 H 4.295774 2.476282 0.000000 9 O 4.896098 3.921388 5.694802 0.000000 10 S 4.432561 5.123874 6.466829 1.657098 0.000000 11 O 5.255803 5.877535 7.337747 2.585627 1.458270 12 C 3.403560 2.163714 3.414024 2.408496 3.144816 13 C 2.168488 3.408651 3.897196 2.866833 2.829885 14 C 4.684467 2.680248 4.641742 1.419798 2.681963 15 H 5.515381 2.435498 4.716103 1.966636 3.535759 16 H 5.136604 3.192025 5.169313 2.059613 2.956296 17 C 2.686085 4.690809 5.386095 2.731516 1.843310 18 H 2.452909 5.480658 5.863218 3.477452 2.378633 19 H 2.986229 5.171958 5.803639 3.443207 2.446997 11 12 13 14 15 11 O 0.000000 12 C 3.984479 0.000000 13 C 3.718271 1.393619 0.000000 14 C 3.323909 1.493037 2.520985 0.000000 15 H 4.216488 2.180814 3.412412 1.107459 0.000000 16 H 3.082895 2.168287 3.027790 1.109901 1.813616 17 C 2.586871 2.531805 1.491765 2.983492 4.016347 18 H 3.227410 3.367373 2.143454 3.935199 4.891456 19 H 2.558742 3.107229 2.134289 3.505378 4.605522 16 17 18 19 16 H 0.000000 17 C 3.266694 0.000000 18 H 4.336285 1.107317 0.000000 19 H 3.445991 1.106842 1.776405 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 3.026537 -0.910190 -0.082290 2 6 0 1.758703 -1.473045 -0.081661 3 6 0 2.051728 1.282018 0.145225 4 6 0 3.175168 0.476105 0.044426 5 1 0 3.907104 -1.541985 -0.179712 6 1 0 1.646473 -2.553286 -0.173724 7 1 0 2.166040 2.361632 0.233587 8 1 0 4.169032 0.915939 0.060473 9 8 0 -1.479286 1.189603 -0.612123 10 16 0 -2.165831 -0.302461 -0.392182 11 8 0 -3.023616 -0.341552 0.786474 12 6 0 0.761520 0.718700 0.134798 13 6 0 0.606258 -0.663496 0.047618 14 6 0 -0.413988 1.635831 0.213616 15 1 0 -0.212639 2.639193 -0.209690 16 1 0 -0.793873 1.735967 1.251663 17 6 0 -0.726004 -1.330015 0.126302 18 1 0 -0.753947 -2.210685 -0.544362 19 1 0 -0.891204 -1.707255 1.153676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4110058 0.6857419 0.5643741 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1528229393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004478 0.001203 -0.000825 Ang= 0.54 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) = -0.773265172004E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001802417 -0.002270624 0.000371858 2 6 0.005345605 -0.002611020 0.000007252 3 6 0.002125480 0.003526067 0.000375471 4 6 -0.004094036 0.000649280 -0.000141530 5 1 -0.000484269 -0.000639332 -0.000104816 6 1 0.000050785 0.000400802 -0.000237148 7 1 0.000030139 0.000582465 0.000160736 8 1 -0.001102691 0.000363517 0.000082109 9 8 0.003766702 0.000796784 0.007061276 10 16 -0.001936071 -0.007303870 0.001293915 11 8 0.004462154 0.002493512 -0.004569597 12 6 -0.005363782 0.004565737 -0.000872627 13 6 0.002953296 -0.008797870 -0.000160542 14 6 0.002934980 0.004487420 -0.006125643 15 1 -0.001875337 0.002497901 -0.000906894 16 1 -0.001203758 0.001079619 -0.000865302 17 6 -0.005174610 0.002388761 0.007772754 18 1 0.000046258 -0.002344872 -0.001871913 19 1 0.001321572 0.000135723 -0.001269359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008797870 RMS 0.003171451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009175590 RMS 0.002107314 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.69D-03 DEPred=-1.49D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 3.3941D+00 1.8764D+00 Trust test= 1.14D+00 RLast= 6.25D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00921 0.01576 0.01675 0.01772 Eigenvalues --- 0.02028 0.02050 0.02077 0.02129 0.02133 Eigenvalues --- 0.02165 0.03330 0.04235 0.05673 0.05864 Eigenvalues --- 0.07126 0.08601 0.10870 0.11504 0.11706 Eigenvalues --- 0.11803 0.14383 0.15997 0.16006 0.16031 Eigenvalues --- 0.16277 0.18181 0.22009 0.22705 0.23434 Eigenvalues --- 0.24704 0.26085 0.27908 0.31533 0.32638 Eigenvalues --- 0.32735 0.33012 0.33207 0.34770 0.34905 Eigenvalues --- 0.34961 0.35087 0.35851 0.37528 0.40953 Eigenvalues --- 0.42719 0.45897 0.46082 0.49770 0.65701 Eigenvalues --- 1.04109 RFO step: Lambda=-1.48820403D-03 EMin= 3.19108096D-03 Quartic linear search produced a step of 0.37883. Iteration 1 RMS(Cart)= 0.04411962 RMS(Int)= 0.00207307 Iteration 2 RMS(Cart)= 0.00213206 RMS(Int)= 0.00095415 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00095414 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62135 0.00396 -0.00018 0.00658 0.00663 2.62797 R2 2.64559 0.00500 0.00124 0.00223 0.00383 2.64942 R3 2.05629 0.00078 -0.00005 0.00113 0.00108 2.05738 R4 2.05971 -0.00040 0.00014 -0.00175 -0.00162 2.05809 R5 2.67262 -0.00129 -0.00051 -0.00716 -0.00780 2.66481 R6 2.61969 0.00552 -0.00007 0.00857 0.00863 2.62832 R7 2.05836 0.00056 -0.00017 0.00040 0.00023 2.05860 R8 2.66047 0.00179 -0.00025 -0.00306 -0.00353 2.65694 R9 2.05405 0.00116 0.00000 0.00201 0.00201 2.05606 R10 3.13146 0.00509 0.00254 0.03326 0.03545 3.16691 R11 2.68303 0.00882 0.00465 0.01800 0.02161 2.70464 R12 2.75573 0.00644 -0.00054 0.00956 0.00902 2.76475 R13 3.48335 -0.00015 0.00163 -0.00825 -0.00576 3.47759 R14 2.63356 0.00918 0.00093 0.01389 0.01466 2.64821 R15 2.82143 0.00673 0.00049 0.01417 0.01400 2.83543 R16 2.81903 -0.00293 0.00134 -0.00805 -0.00591 2.81312 R17 2.09279 0.00231 -0.00108 0.00457 0.00348 2.09628 R18 2.09741 0.00053 -0.00015 -0.00127 -0.00141 2.09600 R19 2.09253 0.00081 0.00026 0.00213 0.00239 2.09492 R20 2.09163 0.00140 -0.00314 0.00767 0.00453 2.09616 A1 2.09299 0.00059 0.00054 0.00165 0.00234 2.09533 A2 2.09911 -0.00047 0.00026 -0.00138 -0.00119 2.09791 A3 2.09108 -0.00012 -0.00079 -0.00027 -0.00114 2.08994 A4 2.09003 0.00031 0.00085 -0.00023 0.00079 2.09083 A5 2.10894 -0.00034 -0.00093 -0.00314 -0.00442 2.10452 A6 2.08418 0.00004 0.00009 0.00337 0.00363 2.08781 A7 2.09101 0.00049 0.00165 0.00065 0.00257 2.09357 A8 2.10543 -0.00070 -0.00138 -0.00115 -0.00307 2.10236 A9 2.08675 0.00021 -0.00027 0.00050 0.00050 2.08726 A10 2.09002 -0.00011 0.00051 0.00051 0.00108 2.09110 A11 2.09335 0.00003 -0.00082 -0.00052 -0.00137 2.09199 A12 2.09980 0.00009 0.00030 0.00001 0.00029 2.10009 A13 2.11374 -0.00098 -0.02191 -0.01803 -0.04452 2.06922 A14 1.95532 -0.00209 0.00161 -0.04850 -0.04603 1.90929 A15 1.78815 0.00126 -0.00708 0.00221 -0.00781 1.78034 A16 1.78972 0.00320 -0.00382 0.01146 0.00708 1.79680 A17 2.09371 -0.00055 0.00099 -0.00212 -0.00055 2.09316 A18 2.06616 0.00136 0.00792 0.00723 0.01729 2.08345 A19 2.12330 -0.00081 -0.00891 -0.00515 -0.01691 2.10639 A20 2.07448 0.00114 0.00031 0.00487 0.00513 2.07960 A21 2.06781 -0.00209 0.00276 -0.00409 0.00004 2.06785 A22 2.14044 0.00094 -0.00300 -0.00087 -0.00519 2.13525 A23 1.94656 -0.00284 -0.02020 -0.00657 -0.03142 1.91514 A24 1.77099 0.00237 0.00294 0.01372 0.01846 1.78945 A25 1.89176 0.00201 0.00655 0.00850 0.01619 1.90795 A26 1.97492 -0.00050 0.00708 -0.00606 0.00252 1.97744 A27 1.95441 0.00020 0.00210 0.00189 0.00457 1.95898 A28 1.91556 -0.00097 0.00184 -0.01012 -0.00878 1.90678 A29 2.01938 0.00136 -0.00452 0.00433 -0.00105 2.01833 A30 1.82686 0.00054 -0.00241 0.01826 0.01598 1.84285 A31 1.91186 -0.00135 -0.00047 -0.01392 -0.01425 1.89761 A32 1.92403 0.00046 0.00112 0.01135 0.01283 1.93686 A33 1.91191 -0.00039 0.00083 -0.00712 -0.00649 1.90541 A34 1.86225 -0.00074 0.00635 -0.01340 -0.00704 1.85522 D1 -3.13441 -0.00013 -0.00186 -0.00097 -0.00287 -3.13728 D2 -0.00150 0.00006 -0.00082 -0.00031 -0.00118 -0.00268 D3 0.00588 -0.00009 -0.00024 -0.00127 -0.00150 0.00438 D4 3.13879 0.00010 0.00081 -0.00061 0.00019 3.13898 D5 -0.02070 0.00027 0.00012 0.00631 0.00645 -0.01425 D6 3.12399 0.00009 0.00053 0.00600 0.00661 3.13059 D7 3.12219 0.00023 -0.00151 0.00662 0.00508 3.12727 D8 -0.01631 0.00005 -0.00109 0.00630 0.00524 -0.01107 D9 0.03315 -0.00058 0.00000 -0.01175 -0.01175 0.02139 D10 -3.07684 -0.00038 -0.00218 -0.00859 -0.01077 -3.08761 D11 -3.11710 -0.00039 0.00105 -0.01111 -0.01008 -3.12718 D12 0.05610 -0.00020 -0.00113 -0.00795 -0.00909 0.04701 D13 -3.13069 -0.00028 0.00155 0.00096 0.00263 -3.12806 D14 0.00780 -0.00011 0.00113 0.00127 0.00246 0.01027 D15 0.01108 -0.00012 0.00137 -0.00025 0.00122 0.01230 D16 -3.13362 0.00005 0.00095 0.00007 0.00106 -3.13255 D17 0.02102 -0.00046 -0.00218 -0.01215 -0.01442 0.00660 D18 -3.11663 -0.00060 0.00132 0.00029 0.00191 -3.11472 D19 -3.12040 -0.00030 -0.00236 -0.01335 -0.01581 -3.13621 D20 0.02513 -0.00044 0.00114 -0.00091 0.00051 0.02565 D21 1.29765 0.00149 -0.06637 -0.00686 -0.07240 1.22524 D22 -0.60871 -0.00203 -0.05900 -0.00288 -0.06019 -0.66890 D23 1.03078 0.00028 0.08729 0.01764 0.10351 1.13429 D24 3.13835 -0.00028 0.08773 0.01539 0.10208 -3.04275 D25 -1.12857 0.00051 0.09353 0.01369 0.10752 -1.02105 D26 -0.12649 0.00080 0.00511 -0.01259 -0.00689 -0.13338 D27 -2.24751 -0.00099 0.00825 -0.04277 -0.03439 -2.28190 D28 2.04449 0.00019 0.00236 -0.03038 -0.02788 2.01661 D29 -2.15588 0.00148 0.00739 0.03514 0.04318 -2.11269 D30 2.00629 -0.00031 0.01052 0.00496 0.01568 2.02197 D31 0.01510 0.00087 0.00464 0.01735 0.02220 0.03730 D32 -0.04252 0.00074 0.00144 0.01772 0.01928 -0.02324 D33 3.06608 0.00047 0.00384 0.01436 0.01837 3.08445 D34 3.09500 0.00089 -0.00224 0.00489 0.00282 3.09782 D35 -0.07959 0.00063 0.00017 0.00153 0.00190 -0.07768 D36 2.47503 0.00004 -0.05787 -0.03690 -0.09414 2.38088 D37 0.49138 -0.00079 -0.05315 -0.04611 -0.09866 0.39272 D38 -1.68470 0.00074 -0.06261 -0.02927 -0.09251 -1.77721 D39 -0.66255 -0.00010 -0.05427 -0.02424 -0.07773 -0.74028 D40 -2.64620 -0.00094 -0.04955 -0.03346 -0.08225 -2.72845 D41 1.46090 0.00060 -0.05901 -0.01662 -0.07610 1.38480 D42 -2.72122 -0.00022 0.02578 0.01462 0.04021 -2.68101 D43 -0.65314 0.00176 0.02036 0.04982 0.07025 -0.58289 D44 1.39101 0.00088 0.02919 0.03594 0.06529 1.45629 D45 0.45324 -0.00002 0.02343 0.01780 0.04103 0.49427 D46 2.52133 0.00196 0.01801 0.05301 0.07106 2.59239 D47 -1.71771 0.00109 0.02684 0.03912 0.06610 -1.65161 Item Value Threshold Converged? Maximum Force 0.009176 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.203145 0.001800 NO RMS Displacement 0.044809 0.001200 NO Predicted change in Energy=-1.073546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005263 -1.119189 0.108325 2 6 0 -1.694877 -1.584836 0.111501 3 6 0 -2.201053 1.154880 -0.035860 4 6 0 -3.261273 0.256772 0.025697 5 1 0 -3.835812 -1.820398 0.169966 6 1 0 -1.500909 -2.654821 0.171778 7 1 0 -2.397187 2.225202 -0.087358 8 1 0 -4.287850 0.617009 0.013097 9 8 0 1.264679 1.295395 0.871152 10 16 0 2.096480 -0.134505 0.602838 11 8 0 2.974650 0.024491 -0.556485 12 6 0 -0.873534 0.691759 -0.030701 13 6 0 -0.613174 -0.683930 0.028834 14 6 0 0.252019 1.683442 -0.062853 15 1 0 -0.039195 2.689663 0.302203 16 1 0 0.700741 1.776604 -1.072898 17 6 0 0.767631 -1.236570 -0.034484 18 1 0 0.848100 -2.171945 0.555052 19 1 0 1.003348 -1.508672 -1.083680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390664 0.000000 3 C 2.416389 2.789977 0.000000 4 C 1.402012 2.419190 1.390847 0.000000 5 H 1.088717 2.154648 3.401041 2.159986 0.000000 6 H 2.150645 1.089094 3.879064 3.405524 2.479523 7 H 3.404850 3.879327 1.089363 2.152706 4.301480 8 H 2.160668 3.403133 2.155557 1.088021 2.483928 9 O 4.964326 4.199021 3.585207 4.719934 6.017876 10 S 5.219380 4.088920 4.532023 5.402935 6.182370 11 O 6.124487 4.984037 5.323225 6.267346 7.093218 12 C 2.800559 2.424399 1.405992 2.427693 3.889253 13 C 2.432665 1.410159 2.430384 2.810224 3.420069 14 C 4.300457 3.808208 2.509515 3.792948 5.389013 15 H 4.831408 4.587918 2.672728 4.046876 5.896815 16 H 4.849265 4.294306 3.143627 4.383418 5.921439 17 C 3.777420 2.491295 3.812101 4.297181 4.644819 18 H 4.019485 2.647294 4.551294 4.802690 4.712844 19 H 4.200182 2.952063 4.296582 4.747052 5.008619 6 7 8 9 10 6 H 0.000000 7 H 4.968410 0.000000 8 H 4.300825 2.484146 0.000000 9 O 4.872557 3.897762 5.659245 0.000000 10 S 4.413504 5.122269 6.455404 1.675858 0.000000 11 O 5.266850 5.824075 7.308859 2.564634 1.463042 12 C 3.410894 2.162448 3.415416 2.397847 3.147231 13 C 2.166315 3.414565 3.898197 2.855444 2.823751 14 C 4.684906 2.704145 4.664061 1.431233 2.673970 15 H 5.542304 2.434668 4.736090 1.991927 3.553507 16 H 5.102353 3.281720 5.235464 2.080606 2.899744 17 C 2.683329 4.690708 5.384785 2.734608 1.840262 18 H 2.428561 5.502680 5.869409 3.506552 2.389958 19 H 3.026737 5.147632 5.806739 3.428185 2.434670 11 12 13 14 15 11 O 0.000000 12 C 3.940839 0.000000 13 C 3.703639 1.401375 0.000000 14 C 3.226222 1.500446 2.522185 0.000000 15 H 4.113848 2.190563 3.432974 1.109302 0.000000 16 H 2.916718 2.177477 2.999068 1.109153 1.808890 17 C 2.594936 2.532170 1.488638 2.965321 4.022391 18 H 3.253009 3.392334 2.150910 3.949827 4.948380 19 H 2.552363 3.077880 2.128621 3.434556 4.542420 16 17 18 19 16 H 0.000000 17 C 3.187788 0.000000 18 H 4.273520 1.108583 0.000000 19 H 3.299200 1.109240 1.774676 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 3.023296 -0.898868 -0.090533 2 6 0 1.756495 -1.472103 -0.066746 3 6 0 2.038622 1.296220 0.135168 4 6 0 3.167048 0.491413 0.019433 5 1 0 3.906657 -1.526689 -0.194545 6 1 0 1.649927 -2.552887 -0.148436 7 1 0 2.147042 2.377722 0.208030 8 1 0 4.160177 0.935722 0.010787 9 8 0 -1.453792 1.167588 -0.664964 10 16 0 -2.155511 -0.332531 -0.408578 11 8 0 -3.006727 -0.273970 0.779906 12 6 0 0.754483 0.724116 0.157545 13 6 0 0.607106 -0.666784 0.070790 14 6 0 -0.447692 1.617365 0.248211 15 1 0 -0.252433 2.652473 -0.099608 16 1 0 -0.870420 1.649609 1.273141 17 6 0 -0.720535 -1.334086 0.160895 18 1 0 -0.741924 -2.259184 -0.449590 19 1 0 -0.899632 -1.648845 1.209353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4041377 0.6894443 0.5687073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3201965935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005652 0.000665 -0.001358 Ang= 0.67 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) = -0.784587061675E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356976 0.000605573 0.000150430 2 6 0.001753370 -0.000988878 0.000203366 3 6 0.001938427 0.001052673 0.000127493 4 6 -0.001547736 -0.001068823 -0.000038600 5 1 -0.000089176 -0.000321916 -0.000111490 6 1 -0.000123578 0.000132346 -0.000138124 7 1 -0.000175107 0.000176752 0.000033499 8 1 -0.000213526 0.000244639 0.000096999 9 8 0.000556673 -0.000038707 0.001039529 10 16 -0.003006597 -0.000702901 0.000162269 11 8 0.003010019 0.000846211 -0.001949510 12 6 -0.002129486 0.002516498 -0.000404989 13 6 0.001729097 -0.002995329 0.000141338 14 6 0.001467757 0.000398632 -0.000850546 15 1 -0.000304248 -0.000028584 -0.000413408 16 1 -0.000414480 0.000403990 0.000033063 17 6 -0.001860853 0.000827307 0.004753791 18 1 -0.000193219 -0.000674989 -0.001712012 19 1 0.000959640 -0.000384493 -0.001123097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753791 RMS 0.001316416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443485 RMS 0.000686671 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.13D-03 DEPred=-1.07D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 3.3941D+00 1.0627D+00 Trust test= 1.05D+00 RLast= 3.54D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00912 0.01586 0.01690 0.01771 Eigenvalues --- 0.02026 0.02047 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.03361 0.03958 0.05652 0.06013 Eigenvalues --- 0.07158 0.08508 0.10073 0.11139 0.11635 Eigenvalues --- 0.11770 0.14207 0.15998 0.16007 0.16027 Eigenvalues --- 0.16255 0.18069 0.22003 0.22704 0.23216 Eigenvalues --- 0.24673 0.26220 0.28035 0.31336 0.32552 Eigenvalues --- 0.32631 0.32804 0.33022 0.34732 0.34894 Eigenvalues --- 0.34966 0.35092 0.35481 0.37334 0.40693 Eigenvalues --- 0.42274 0.44881 0.45906 0.50143 0.62716 Eigenvalues --- 1.01995 RFO step: Lambda=-1.79572345D-04 EMin= 4.28071011D-03 Quartic linear search produced a step of 0.25699. Iteration 1 RMS(Cart)= 0.01400276 RMS(Int)= 0.00018812 Iteration 2 RMS(Cart)= 0.00016249 RMS(Int)= 0.00011904 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00181 0.00170 0.00284 0.00458 2.63255 R2 2.64942 0.00052 0.00098 -0.00096 0.00008 2.64950 R3 2.05738 0.00027 0.00028 0.00045 0.00073 2.05811 R4 2.05809 -0.00016 -0.00042 -0.00026 -0.00068 2.05741 R5 2.66481 0.00007 -0.00201 0.00048 -0.00155 2.66327 R6 2.62832 0.00204 0.00222 0.00266 0.00490 2.63322 R7 2.05860 0.00020 0.00006 0.00033 0.00039 2.05898 R8 2.65694 -0.00022 -0.00091 -0.00214 -0.00308 2.65386 R9 2.05606 0.00028 0.00052 0.00024 0.00076 2.05682 R10 3.16691 0.00022 0.00911 -0.00402 0.00506 3.17198 R11 2.70464 0.00078 0.00555 -0.00129 0.00416 2.70879 R12 2.76475 0.00344 0.00232 0.00201 0.00433 2.76908 R13 3.47759 -0.00009 -0.00148 -0.00636 -0.00773 3.46986 R14 2.64821 0.00300 0.00377 0.00435 0.00807 2.65628 R15 2.83543 0.00114 0.00360 0.00042 0.00393 2.83936 R16 2.81312 -0.00094 -0.00152 -0.00188 -0.00330 2.80981 R17 2.09628 -0.00008 0.00090 -0.00128 -0.00039 2.09589 R18 2.09600 -0.00016 -0.00036 -0.00077 -0.00113 2.09486 R19 2.09492 -0.00035 0.00061 -0.00197 -0.00136 2.09356 R20 2.09616 0.00136 0.00116 0.00453 0.00570 2.10186 A1 2.09533 0.00018 0.00060 0.00026 0.00087 2.09620 A2 2.09791 -0.00028 -0.00031 -0.00119 -0.00150 2.09641 A3 2.08994 0.00010 -0.00029 0.00093 0.00063 2.09057 A4 2.09083 -0.00006 0.00020 -0.00092 -0.00068 2.09015 A5 2.10452 -0.00006 -0.00113 0.00027 -0.00093 2.10360 A6 2.08781 0.00013 0.00093 0.00064 0.00161 2.08942 A7 2.09357 -0.00014 0.00066 -0.00139 -0.00069 2.09289 A8 2.10236 -0.00002 -0.00079 0.00069 -0.00018 2.10218 A9 2.08726 0.00015 0.00013 0.00069 0.00086 2.08812 A10 2.09110 -0.00003 0.00028 -0.00033 -0.00005 2.09105 A11 2.09199 0.00017 -0.00035 0.00129 0.00094 2.09293 A12 2.10009 -0.00014 0.00007 -0.00097 -0.00089 2.09920 A13 2.06922 -0.00019 -0.01144 0.00415 -0.00776 2.06145 A14 1.90929 -0.00038 -0.01183 0.00708 -0.00469 1.90460 A15 1.78034 0.00062 -0.00201 0.00558 0.00324 1.78357 A16 1.79680 0.00193 0.00182 0.01010 0.01181 1.80861 A17 2.09316 0.00004 -0.00014 0.00038 0.00030 2.09346 A18 2.08345 0.00028 0.00444 -0.00149 0.00325 2.08670 A19 2.10639 -0.00032 -0.00435 0.00110 -0.00363 2.10276 A20 2.07960 -0.00010 0.00132 -0.00115 0.00015 2.07976 A21 2.06785 -0.00002 0.00001 0.00092 0.00112 2.06897 A22 2.13525 0.00013 -0.00133 0.00018 -0.00133 2.13392 A23 1.91514 -0.00058 -0.00807 0.00121 -0.00744 1.90770 A24 1.78945 0.00049 0.00474 0.00052 0.00545 1.79490 A25 1.90795 0.00050 0.00416 0.00371 0.00803 1.91599 A26 1.97744 -0.00034 0.00065 -0.00415 -0.00328 1.97416 A27 1.95898 0.00024 0.00118 0.00059 0.00186 1.96084 A28 1.90678 -0.00026 -0.00226 -0.00160 -0.00394 1.90284 A29 2.01833 -0.00009 -0.00027 -0.00172 -0.00215 2.01617 A30 1.84285 0.00093 0.00411 0.01089 0.01497 1.85782 A31 1.89761 -0.00067 -0.00366 -0.00703 -0.01070 1.88692 A32 1.93686 0.00002 0.00330 0.00406 0.00733 1.94419 A33 1.90541 0.00042 -0.00167 0.00235 0.00061 1.90602 A34 1.85522 -0.00068 -0.00181 -0.00938 -0.01112 1.84410 D1 -3.13728 -0.00001 -0.00074 0.00167 0.00094 -3.13634 D2 -0.00268 0.00000 -0.00030 0.00011 -0.00020 -0.00288 D3 0.00438 -0.00003 -0.00039 -0.00041 -0.00078 0.00360 D4 3.13898 -0.00002 0.00005 -0.00197 -0.00192 3.13706 D5 -0.01425 0.00009 0.00166 0.00249 0.00415 -0.01010 D6 3.13059 0.00007 0.00170 0.00280 0.00452 3.13511 D7 3.12727 0.00010 0.00131 0.00456 0.00587 3.13314 D8 -0.01107 0.00009 0.00135 0.00487 0.00623 -0.00484 D9 0.02139 -0.00016 -0.00302 -0.00428 -0.00728 0.01412 D10 -3.08761 -0.00012 -0.00277 -0.00265 -0.00539 -3.09299 D11 -3.12718 -0.00015 -0.00259 -0.00584 -0.00843 -3.13560 D12 0.04701 -0.00012 -0.00234 -0.00422 -0.00653 0.04048 D13 -3.12806 -0.00006 0.00068 -0.00147 -0.00076 -3.12882 D14 0.01027 -0.00004 0.00063 -0.00178 -0.00112 0.00915 D15 0.01230 -0.00002 0.00031 -0.00092 -0.00058 0.01172 D16 -3.13255 0.00000 0.00027 -0.00123 -0.00095 -3.13350 D17 0.00660 -0.00014 -0.00371 -0.00327 -0.00697 -0.00036 D18 -3.11472 -0.00012 0.00049 -0.00297 -0.00239 -3.11712 D19 -3.13621 -0.00010 -0.00406 -0.00272 -0.00679 3.14018 D20 0.02565 -0.00008 0.00013 -0.00243 -0.00222 0.02342 D21 1.22524 0.00144 -0.01861 0.02993 0.01145 1.23670 D22 -0.66890 -0.00085 -0.01547 0.01378 -0.00152 -0.67042 D23 1.13429 0.00035 0.02660 -0.01330 0.01312 1.14741 D24 -3.04275 -0.00005 0.02623 -0.01727 0.00877 -3.03398 D25 -1.02105 0.00010 0.02763 -0.01729 0.01040 -1.01065 D26 -0.13338 0.00040 -0.00177 -0.00887 -0.01056 -0.14394 D27 -2.28190 -0.00026 -0.00884 -0.02120 -0.03006 -2.31196 D28 2.01661 0.00036 -0.00716 -0.01259 -0.01969 1.99692 D29 -2.11269 -0.00004 0.01110 -0.02177 -0.01059 -2.12328 D30 2.02197 -0.00070 0.00403 -0.03409 -0.03010 1.99188 D31 0.03730 -0.00008 0.00570 -0.02548 -0.01972 0.01758 D32 -0.02324 0.00022 0.00496 0.00582 0.01078 -0.01246 D33 3.08445 0.00018 0.00472 0.00414 0.00886 3.09331 D34 3.09782 0.00021 0.00072 0.00549 0.00625 3.10406 D35 -0.07768 0.00017 0.00049 0.00381 0.00433 -0.07335 D36 2.38088 -0.00013 -0.02419 0.00168 -0.02246 2.35842 D37 0.39272 -0.00016 -0.02535 0.00269 -0.02262 0.37011 D38 -1.77721 0.00027 -0.02377 0.00765 -0.01622 -1.79343 D39 -0.74028 -0.00011 -0.01998 0.00198 -0.01791 -0.75820 D40 -2.72845 -0.00015 -0.02114 0.00299 -0.01807 -2.74651 D41 1.38480 0.00028 -0.01956 0.00795 -0.01167 1.37313 D42 -2.68101 -0.00036 0.01033 -0.00139 0.00887 -2.67214 D43 -0.58289 0.00082 0.01805 0.01495 0.03301 -0.54988 D44 1.45629 0.00026 0.01678 0.00730 0.02407 1.48036 D45 0.49427 -0.00031 0.01054 0.00031 0.01080 0.50507 D46 2.59239 0.00087 0.01826 0.01665 0.03493 2.62733 D47 -1.65161 0.00030 0.01699 0.00900 0.02600 -1.62562 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.060824 0.001800 NO RMS Displacement 0.014022 0.001200 NO Predicted change in Energy=-1.410730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007092 -1.119159 0.112587 2 6 0 -1.694872 -1.586884 0.111143 3 6 0 -2.201059 1.156649 -0.031540 4 6 0 -3.263180 0.257119 0.034921 5 1 0 -3.837442 -1.821355 0.172490 6 1 0 -1.502609 -2.657067 0.166720 7 1 0 -2.397897 2.227198 -0.079897 8 1 0 -4.289729 0.618836 0.030174 9 8 0 1.254887 1.298017 0.877158 10 16 0 2.085420 -0.137281 0.617118 11 8 0 2.988481 0.030653 -0.524585 12 6 0 -0.875322 0.693359 -0.035441 13 6 0 -0.613973 -0.686295 0.028449 14 6 0 0.255283 1.682141 -0.075716 15 1 0 -0.038872 2.694088 0.270016 16 1 0 0.709262 1.762486 -1.083852 17 6 0 0.766034 -1.236426 -0.032978 18 1 0 0.846776 -2.188712 0.527376 19 1 0 1.013426 -1.487015 -1.088021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393086 0.000000 3 C 2.418629 2.793484 0.000000 4 C 1.402053 2.421929 1.393439 0.000000 5 H 1.089104 2.156233 3.404098 2.160730 0.000000 6 H 2.152106 1.088736 3.882212 3.407265 2.479897 7 H 3.406798 3.883034 1.089568 2.154787 4.304273 8 H 2.161614 3.406616 2.157682 1.088423 2.485830 9 O 4.959010 4.196488 3.576211 4.712299 6.013223 10 S 5.210788 4.080192 4.524258 5.394629 6.173661 11 O 6.137992 4.995435 5.333131 6.280732 7.106973 12 C 2.802067 2.427480 1.404362 2.428399 3.891166 13 C 2.433406 1.409341 2.432875 2.812182 3.420505 14 C 4.304164 3.811108 2.512312 3.797698 5.393188 15 H 4.834869 4.592852 2.670151 4.048487 5.901513 16 H 4.852487 4.292570 3.153469 4.392958 5.924089 17 C 3.777753 2.489910 3.811883 4.297656 4.645035 18 H 4.020981 2.644886 4.559948 4.807945 4.711983 19 H 4.212047 2.963587 4.293952 4.753142 5.023105 6 7 8 9 10 6 H 0.000000 7 H 4.971760 0.000000 8 H 4.303281 2.485552 0.000000 9 O 4.873520 3.888722 5.649906 0.000000 10 S 4.407508 5.116318 6.446607 1.678537 0.000000 11 O 5.279359 5.834005 7.322981 2.564458 1.465335 12 C 3.414633 2.161682 3.415851 2.395044 3.143531 13 C 2.166272 3.417976 3.900583 2.854898 2.816855 14 C 4.688036 2.708591 4.668936 1.433432 2.672024 15 H 5.548698 2.430107 4.736452 1.997861 3.556648 16 H 5.097917 3.298229 5.247752 2.087821 2.897623 17 C 2.684184 4.691412 5.385789 2.736920 1.836171 18 H 2.422610 5.513342 5.874795 3.527915 2.398054 19 H 3.045296 5.142841 5.814501 3.417110 2.424552 11 12 13 14 15 11 O 0.000000 12 C 3.950622 0.000000 13 C 3.714504 1.405643 0.000000 14 C 3.224789 1.502524 2.525063 0.000000 15 H 4.109762 2.189946 3.437453 1.109097 0.000000 16 H 2.916652 2.180161 2.997448 1.108553 1.805698 17 C 2.605079 2.533402 1.486889 2.963229 4.023508 18 H 3.258697 3.404221 2.154060 3.961955 4.969139 19 H 2.553746 3.070721 2.129809 3.412197 4.520312 16 17 18 19 16 H 0.000000 17 C 3.178212 0.000000 18 H 4.269302 1.107865 0.000000 19 H 3.263708 1.112256 1.769085 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 3.023430 -0.898372 -0.092480 2 6 0 1.755337 -1.474213 -0.060308 3 6 0 2.036585 1.298592 0.129445 4 6 0 3.166873 0.492648 0.008725 5 1 0 3.906721 -1.527246 -0.194771 6 1 0 1.650799 -2.555383 -0.134410 7 1 0 2.145407 2.380654 0.196196 8 1 0 4.159446 0.938841 -0.010668 9 8 0 -1.447617 1.168651 -0.666000 10 16 0 -2.147012 -0.336108 -0.412949 11 8 0 -3.022212 -0.267572 0.760309 12 6 0 0.754742 0.725987 0.164601 13 6 0 0.606800 -0.669116 0.077250 14 6 0 -0.452039 1.615651 0.263376 15 1 0 -0.254603 2.655481 -0.068087 16 1 0 -0.877156 1.637223 1.286949 17 6 0 -0.719964 -1.333950 0.169606 18 1 0 -0.740091 -2.278073 -0.409698 19 1 0 -0.910290 -1.625746 1.225894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4035688 0.6896648 0.5685947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2277506802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000643 0.000550 -0.000033 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) = -0.786176107367E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431517 0.001229014 -0.000049805 2 6 0.000587667 0.000410330 0.000194799 3 6 0.000883626 -0.000050219 0.000033737 4 6 -0.000199188 -0.001302359 0.000034148 5 1 0.000121937 -0.000107672 -0.000023908 6 1 -0.000130213 0.000090336 0.000000084 7 1 -0.000220353 -0.000003452 -0.000001831 8 1 0.000116860 0.000124852 0.000048742 9 8 -0.000297380 -0.000020871 -0.001215447 10 16 -0.000176558 0.000660985 0.001774053 11 8 0.000700263 0.000020412 -0.000813614 12 6 -0.000682572 0.000266207 -0.000207022 13 6 -0.000086507 -0.000700751 0.000045108 14 6 0.000241864 -0.000667202 0.000550629 15 1 0.000137722 -0.000101799 -0.000054440 16 1 0.000057814 -0.000002423 0.000358188 17 6 -0.000678082 0.000683926 0.000684960 18 1 -0.000073395 -0.000070534 -0.000752637 19 1 0.000128012 -0.000458782 -0.000605746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774053 RMS 0.000527444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111421 RMS 0.000273168 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -1.59D-04 DEPred=-1.41D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.3941D+00 3.1569D-01 Trust test= 1.13D+00 RLast= 1.05D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00403 0.00756 0.01582 0.01690 0.01777 Eigenvalues --- 0.02025 0.02045 0.02075 0.02126 0.02133 Eigenvalues --- 0.02166 0.03303 0.03799 0.05511 0.06141 Eigenvalues --- 0.07207 0.08551 0.10857 0.11507 0.11585 Eigenvalues --- 0.12108 0.14668 0.15998 0.16009 0.16011 Eigenvalues --- 0.16111 0.18102 0.21997 0.22728 0.23231 Eigenvalues --- 0.24689 0.26588 0.28146 0.31407 0.31639 Eigenvalues --- 0.32625 0.32756 0.33032 0.34831 0.34892 Eigenvalues --- 0.34964 0.35098 0.36060 0.37348 0.40433 Eigenvalues --- 0.42288 0.44549 0.45922 0.51187 0.67054 Eigenvalues --- 1.00218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.65633002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16202 -0.16202 Iteration 1 RMS(Cart)= 0.01226832 RMS(Int)= 0.00009507 Iteration 2 RMS(Cart)= 0.00011822 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00017 0.00074 0.00123 0.00198 2.63453 R2 2.64950 -0.00111 0.00001 -0.00172 -0.00169 2.64780 R3 2.05811 -0.00002 0.00012 0.00009 0.00021 2.05831 R4 2.05741 -0.00011 -0.00011 -0.00055 -0.00065 2.05676 R5 2.66327 -0.00054 -0.00025 -0.00284 -0.00309 2.66018 R6 2.63322 0.00021 0.00079 0.00169 0.00249 2.63570 R7 2.05898 0.00004 0.00006 0.00028 0.00035 2.05933 R8 2.65386 -0.00046 -0.00050 -0.00137 -0.00187 2.65199 R9 2.05682 -0.00007 0.00012 0.00009 0.00022 2.05704 R10 3.17198 -0.00046 0.00082 0.00122 0.00205 3.17403 R11 2.70879 -0.00087 0.00067 -0.00144 -0.00076 2.70803 R12 2.76908 0.00107 0.00070 0.00233 0.00303 2.77211 R13 3.46986 0.00078 -0.00125 0.00437 0.00312 3.47298 R14 2.65628 -0.00020 0.00131 0.00032 0.00162 2.65789 R15 2.83936 -0.00021 0.00064 0.00055 0.00119 2.84055 R16 2.80981 -0.00017 -0.00054 -0.00151 -0.00205 2.80776 R17 2.09589 -0.00015 -0.00006 0.00022 0.00016 2.09605 R18 2.09486 -0.00030 -0.00018 -0.00075 -0.00093 2.09393 R19 2.09356 -0.00033 -0.00022 -0.00060 -0.00082 2.09274 R20 2.10186 0.00071 0.00092 0.00328 0.00420 2.10606 A1 2.09620 0.00004 0.00014 0.00051 0.00065 2.09686 A2 2.09641 -0.00019 -0.00024 -0.00144 -0.00169 2.09472 A3 2.09057 0.00014 0.00010 0.00093 0.00104 2.09160 A4 2.09015 -0.00019 -0.00011 -0.00071 -0.00081 2.08934 A5 2.10360 0.00015 -0.00015 -0.00026 -0.00042 2.10317 A6 2.08942 0.00004 0.00026 0.00097 0.00123 2.09065 A7 2.09289 -0.00023 -0.00011 -0.00119 -0.00129 2.09159 A8 2.10218 0.00002 -0.00003 -0.00074 -0.00078 2.10140 A9 2.08812 0.00021 0.00014 0.00193 0.00207 2.09019 A10 2.09105 -0.00008 -0.00001 -0.00032 -0.00033 2.09072 A11 2.09293 0.00020 0.00015 0.00118 0.00133 2.09427 A12 2.09920 -0.00012 -0.00014 -0.00086 -0.00101 2.09819 A13 2.06145 0.00040 -0.00126 0.00190 0.00059 2.06204 A14 1.90460 0.00003 -0.00076 -0.00419 -0.00495 1.89965 A15 1.78357 -0.00047 0.00052 -0.00468 -0.00422 1.77935 A16 1.80861 -0.00009 0.00191 -0.00278 -0.00087 1.80775 A17 2.09346 0.00009 0.00005 0.00068 0.00073 2.09419 A18 2.08670 0.00021 0.00053 0.00367 0.00424 2.09094 A19 2.10276 -0.00030 -0.00059 -0.00435 -0.00499 2.09776 A20 2.07976 -0.00022 0.00002 0.00016 0.00019 2.07995 A21 2.06897 0.00025 0.00018 0.00227 0.00250 2.07146 A22 2.13392 -0.00003 -0.00022 -0.00245 -0.00272 2.13120 A23 1.90770 0.00039 -0.00121 -0.00109 -0.00233 1.90537 A24 1.79490 -0.00020 0.00088 0.00023 0.00112 1.79602 A25 1.91599 -0.00027 0.00130 0.00058 0.00189 1.91787 A26 1.97416 -0.00004 -0.00053 -0.00008 -0.00059 1.97356 A27 1.96084 0.00010 0.00030 0.00139 0.00169 1.96253 A28 1.90284 -0.00003 -0.00064 -0.00112 -0.00176 1.90107 A29 2.01617 0.00014 -0.00035 0.00091 0.00048 2.01665 A30 1.85782 0.00018 0.00243 0.00414 0.00657 1.86439 A31 1.88692 0.00008 -0.00173 0.00153 -0.00018 1.88673 A32 1.94419 -0.00020 0.00119 0.00038 0.00156 1.94575 A33 1.90602 0.00008 0.00010 -0.00085 -0.00074 1.90528 A34 1.84410 -0.00032 -0.00180 -0.00675 -0.00854 1.83555 D1 -3.13634 -0.00001 0.00015 -0.00025 -0.00010 -3.13644 D2 -0.00288 -0.00001 -0.00003 -0.00007 -0.00011 -0.00299 D3 0.00360 -0.00001 -0.00013 -0.00031 -0.00043 0.00316 D4 3.13706 -0.00001 -0.00031 -0.00013 -0.00045 3.13662 D5 -0.01010 0.00000 0.00067 0.00112 0.00179 -0.00831 D6 3.13511 0.00003 0.00073 0.00197 0.00270 3.13781 D7 3.13314 0.00000 0.00095 0.00118 0.00213 3.13527 D8 -0.00484 0.00003 0.00101 0.00203 0.00304 -0.00179 D9 0.01412 0.00002 -0.00118 -0.00135 -0.00253 0.01159 D10 -3.09299 -0.00001 -0.00087 -0.00059 -0.00146 -3.09445 D11 -3.13560 0.00001 -0.00137 -0.00119 -0.00255 -3.13815 D12 0.04048 -0.00002 -0.00106 -0.00042 -0.00148 0.03899 D13 -3.12882 0.00002 -0.00012 -0.00015 -0.00027 -3.12909 D14 0.00915 -0.00001 -0.00018 -0.00100 -0.00118 0.00797 D15 0.01172 0.00000 -0.00009 -0.00073 -0.00082 0.01090 D16 -3.13350 -0.00003 -0.00015 -0.00158 -0.00173 -3.13523 D17 -0.00036 0.00001 -0.00113 -0.00071 -0.00184 -0.00220 D18 -3.11712 0.00004 -0.00039 -0.00015 -0.00053 -3.11765 D19 3.14018 -0.00001 -0.00110 -0.00129 -0.00239 3.13779 D20 0.02342 0.00003 -0.00036 -0.00073 -0.00108 0.02234 D21 1.23670 0.00003 0.00186 0.00427 0.00613 1.24282 D22 -0.67042 0.00032 -0.00025 0.01090 0.01065 -0.65977 D23 1.14741 0.00013 0.00212 0.00545 0.00755 1.15496 D24 -3.03398 0.00016 0.00142 0.00497 0.00637 -3.02761 D25 -1.01065 -0.00008 0.00169 0.00405 0.00574 -1.00491 D26 -0.14394 -0.00035 -0.00171 -0.02033 -0.02203 -0.16597 D27 -2.31196 -0.00032 -0.00487 -0.02467 -0.02955 -2.34151 D28 1.99692 -0.00009 -0.00319 -0.01962 -0.02281 1.97411 D29 -2.12328 -0.00018 -0.00172 -0.01317 -0.01488 -2.13816 D30 1.99188 -0.00016 -0.00488 -0.01751 -0.02240 1.96947 D31 0.01758 0.00008 -0.00320 -0.01247 -0.01566 0.00192 D32 -0.01246 -0.00002 0.00175 0.00173 0.00348 -0.00898 D33 3.09331 0.00002 0.00144 0.00104 0.00249 3.09579 D34 3.10406 -0.00004 0.00101 0.00128 0.00230 3.10636 D35 -0.07335 0.00000 0.00070 0.00059 0.00130 -0.07205 D36 2.35842 -0.00006 -0.00364 -0.01146 -0.01509 2.34333 D37 0.37011 -0.00004 -0.00366 -0.01102 -0.01468 0.35543 D38 -1.79343 -0.00006 -0.00263 -0.01056 -0.01320 -1.80663 D39 -0.75820 -0.00003 -0.00290 -0.01097 -0.01386 -0.77205 D40 -2.74651 -0.00001 -0.00293 -0.01053 -0.01345 -2.75996 D41 1.37313 -0.00003 -0.00189 -0.01007 -0.01197 1.36117 D42 -2.67214 0.00014 0.00144 0.01583 0.01726 -2.65488 D43 -0.54988 0.00034 0.00535 0.02237 0.02772 -0.52216 D44 1.48036 -0.00012 0.00390 0.01384 0.01774 1.49811 D45 0.50507 0.00011 0.00175 0.01656 0.01830 0.52337 D46 2.62733 0.00031 0.00566 0.02310 0.02875 2.65608 D47 -1.62562 -0.00015 0.00421 0.01456 0.01878 -1.60684 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.056419 0.001800 NO RMS Displacement 0.012281 0.001200 NO Predicted change in Energy=-3.663261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007794 -1.118735 0.117387 2 6 0 -1.694501 -1.586537 0.112054 3 6 0 -2.202698 1.157336 -0.029983 4 6 0 -3.265117 0.256483 0.041215 5 1 0 -3.836729 -1.822623 0.178980 6 1 0 -1.502790 -2.656517 0.166654 7 1 0 -2.401641 2.227721 -0.077455 8 1 0 -4.291560 0.618875 0.042005 9 8 0 1.247604 1.299106 0.879208 10 16 0 2.080522 -0.139061 0.636199 11 8 0 2.999245 0.030810 -0.494729 12 6 0 -0.878063 0.693961 -0.038952 13 6 0 -0.615663 -0.686278 0.026767 14 6 0 0.257321 1.677967 -0.084831 15 1 0 -0.035184 2.695081 0.247135 16 1 0 0.717267 1.746618 -1.090582 17 6 0 0.764970 -1.231613 -0.037030 18 1 0 0.844797 -2.197263 0.499212 19 1 0 1.017537 -1.464977 -1.097132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394133 0.000000 3 C 2.418759 2.794150 0.000000 4 C 1.401157 2.422513 1.394754 0.000000 5 H 1.089213 2.156236 3.404978 2.160648 0.000000 6 H 2.152264 1.088390 3.882526 3.406919 2.478468 7 H 3.406486 3.883880 1.089751 2.155331 4.304709 8 H 2.161718 3.407853 2.158349 1.088538 2.487277 9 O 4.953255 4.191830 3.570897 4.706797 6.007158 10 S 5.207676 4.076851 4.524425 5.393173 6.169059 11 O 6.146598 5.001525 5.342776 6.291295 7.114748 12 C 2.801083 2.426942 1.403372 2.428135 3.890295 13 C 2.432596 1.407704 2.433272 2.812226 3.419022 14 C 4.303883 3.808589 2.515106 3.800535 5.393048 15 H 4.837193 4.593891 2.671998 4.052361 5.904747 16 H 4.852372 4.286359 3.162012 4.400096 5.923694 17 C 3.777610 2.489417 3.809748 4.296760 4.644522 18 H 4.018889 2.640248 4.562959 4.808535 4.707397 19 H 4.218795 2.971878 4.287802 4.753986 5.031925 6 7 8 9 10 6 H 0.000000 7 H 4.972253 0.000000 8 H 4.303600 2.484844 0.000000 9 O 4.870252 3.885167 5.643223 0.000000 10 S 4.404337 5.118667 6.444453 1.679622 0.000000 11 O 5.284645 5.845521 7.334150 2.562133 1.466938 12 C 3.414420 2.162219 3.415283 2.393257 3.146900 13 C 2.165272 3.419353 3.900754 2.853098 2.817848 14 C 4.684974 2.715210 4.672267 1.433028 2.673114 15 H 5.549770 2.433908 4.740196 1.998451 3.558081 16 H 5.088899 3.314434 5.257652 2.088444 2.897589 17 C 2.685996 4.689995 5.385077 2.734404 1.837820 18 H 2.415092 5.518368 5.875528 3.539949 2.404574 19 H 3.060877 5.134836 5.816063 3.405731 2.427432 11 12 13 14 15 11 O 0.000000 12 C 3.959927 0.000000 13 C 3.722060 1.406497 0.000000 14 C 3.224793 1.503152 2.522738 0.000000 15 H 4.105662 2.190153 3.437893 1.109181 0.000000 16 H 2.916584 2.181533 2.990678 1.108060 1.804231 17 C 2.606758 2.531284 1.485802 2.953921 4.017452 18 H 3.254824 3.408378 2.153885 3.962781 4.977241 19 H 2.554885 3.061708 2.129991 3.388330 4.496816 16 17 18 19 16 H 0.000000 17 C 3.159447 0.000000 18 H 4.254163 1.107432 0.000000 19 H 3.225608 1.114480 1.764765 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 3.022580 -0.899213 -0.097140 2 6 0 1.753437 -1.474753 -0.056717 3 6 0 2.038103 1.298871 0.125630 4 6 0 3.168039 0.491043 -0.000858 5 1 0 3.904061 -1.530407 -0.201889 6 1 0 1.648893 -2.555811 -0.127257 7 1 0 2.149560 2.381064 0.188809 8 1 0 4.160364 0.937591 -0.029145 9 8 0 -1.442498 1.169370 -0.661740 10 16 0 -2.144572 -0.337326 -0.420723 11 8 0 -3.033038 -0.265102 0.744317 12 6 0 0.757429 0.726733 0.170168 13 6 0 0.607703 -0.669140 0.084399 14 6 0 -0.452949 1.611795 0.275608 15 1 0 -0.257519 2.655592 -0.044669 16 1 0 -0.880632 1.623638 1.297735 17 6 0 -0.720009 -1.328599 0.183909 18 1 0 -0.739007 -2.287644 -0.369515 19 1 0 -0.914268 -1.601394 1.246882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4078344 0.6891667 0.5684236 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2255343322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000290 0.000216 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) = -0.786678341653E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264195 0.000856102 -0.000068683 2 6 -0.000373437 0.000203525 0.000275171 3 6 0.000394524 -0.000263245 0.000067972 4 6 0.000228753 -0.000779793 0.000055990 5 1 0.000107255 -0.000024909 0.000003938 6 1 -0.000109733 -0.000088010 0.000043127 7 1 -0.000075281 -0.000123964 -0.000023464 8 1 0.000193527 0.000049668 -0.000010740 9 8 0.000145045 -0.000088600 -0.000805832 10 16 -0.000638689 0.000870915 0.000089585 11 8 -0.000050583 -0.000432235 0.000336280 12 6 -0.000144374 0.000407955 -0.000302028 13 6 0.000073346 0.000069644 0.000079761 14 6 -0.000541922 -0.000519235 0.000687697 15 1 0.000207651 -0.000138887 0.000045702 16 1 0.000137218 -0.000153266 0.000230793 17 6 0.000518083 -0.000075364 -0.000648585 18 1 0.000156347 0.000164334 -0.000213299 19 1 0.000036466 0.000065366 0.000156616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870915 RMS 0.000338234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942771 RMS 0.000218782 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -5.02D-05 DEPred=-3.66D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 3.3941D+00 2.6104D-01 Trust test= 1.37D+00 RLast= 8.70D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00249 0.00516 0.01585 0.01686 0.01769 Eigenvalues --- 0.02030 0.02051 0.02078 0.02129 0.02133 Eigenvalues --- 0.02166 0.03525 0.05100 0.05540 0.06269 Eigenvalues --- 0.07159 0.08528 0.10835 0.11548 0.11599 Eigenvalues --- 0.12174 0.14768 0.15881 0.15999 0.16020 Eigenvalues --- 0.16056 0.18027 0.22014 0.22723 0.23057 Eigenvalues --- 0.24734 0.26157 0.28316 0.31307 0.32494 Eigenvalues --- 0.32751 0.32980 0.33571 0.34794 0.34923 Eigenvalues --- 0.34964 0.35100 0.36411 0.37623 0.40211 Eigenvalues --- 0.42345 0.45724 0.46259 0.52463 0.66352 Eigenvalues --- 1.04086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.11823637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42926 -0.25894 -0.17032 Iteration 1 RMS(Cart)= 0.01953833 RMS(Int)= 0.00024306 Iteration 2 RMS(Cart)= 0.00028813 RMS(Int)= 0.00005181 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00010 0.00163 0.00089 0.00253 2.63706 R2 2.64780 -0.00094 -0.00071 -0.00157 -0.00226 2.64554 R3 2.05831 -0.00007 0.00021 0.00006 0.00028 2.05859 R4 2.05676 0.00007 -0.00040 -0.00007 -0.00046 2.05629 R5 2.66018 0.00031 -0.00159 -0.00081 -0.00241 2.65776 R6 2.63570 -0.00027 0.00190 0.00104 0.00296 2.63866 R7 2.05933 -0.00011 0.00021 0.00000 0.00021 2.05954 R8 2.65199 -0.00055 -0.00133 -0.00135 -0.00269 2.64930 R9 2.05704 -0.00017 0.00022 -0.00018 0.00005 2.05709 R10 3.17403 -0.00067 0.00174 -0.00316 -0.00140 3.17262 R11 2.70803 -0.00071 0.00038 0.00045 0.00087 2.70889 R12 2.77211 -0.00034 0.00204 0.00029 0.00233 2.77444 R13 3.47298 -0.00017 0.00002 0.00093 0.00093 3.47391 R14 2.65789 -0.00016 0.00207 0.00096 0.00299 2.66089 R15 2.84055 -0.00060 0.00118 -0.00065 0.00055 2.84109 R16 2.80776 0.00038 -0.00144 -0.00115 -0.00262 2.80514 R17 2.09605 -0.00017 0.00000 0.00001 0.00001 2.09606 R18 2.09393 -0.00016 -0.00059 -0.00042 -0.00101 2.09292 R19 2.09274 -0.00024 -0.00058 -0.00118 -0.00176 2.09098 R20 2.10606 -0.00015 0.00277 0.00059 0.00337 2.10943 A1 2.09686 -0.00002 0.00043 0.00019 0.00063 2.09748 A2 2.09472 -0.00008 -0.00098 -0.00153 -0.00251 2.09221 A3 2.09160 0.00010 0.00055 0.00134 0.00189 2.09349 A4 2.08934 -0.00016 -0.00046 -0.00096 -0.00140 2.08793 A5 2.10317 0.00005 -0.00034 0.00017 -0.00020 2.10297 A6 2.09065 0.00010 0.00080 0.00079 0.00161 2.09226 A7 2.09159 -0.00017 -0.00067 -0.00117 -0.00183 2.08977 A8 2.10140 0.00014 -0.00037 -0.00023 -0.00063 2.10077 A9 2.09019 0.00003 0.00104 0.00141 0.00246 2.09265 A10 2.09072 0.00010 -0.00015 -0.00006 -0.00020 2.09052 A11 2.09427 0.00006 0.00073 0.00145 0.00218 2.09645 A12 2.09819 -0.00017 -0.00059 -0.00140 -0.00199 2.09620 A13 2.06204 0.00008 -0.00107 0.00392 0.00271 2.06475 A14 1.89965 0.00023 -0.00292 0.00580 0.00292 1.90258 A15 1.77935 0.00012 -0.00126 0.00012 -0.00139 1.77796 A16 1.80775 -0.00029 0.00164 -0.00140 0.00028 1.80802 A17 2.09419 0.00005 0.00036 0.00062 0.00099 2.09518 A18 2.09094 -0.00001 0.00237 0.00178 0.00427 2.09520 A19 2.09776 -0.00005 -0.00276 -0.00242 -0.00531 2.09246 A20 2.07995 -0.00033 0.00011 -0.00070 -0.00056 2.07939 A21 2.07146 0.00047 0.00126 0.00280 0.00419 2.07566 A22 2.13120 -0.00013 -0.00140 -0.00208 -0.00363 2.12757 A23 1.90537 0.00030 -0.00227 -0.00041 -0.00276 1.90261 A24 1.79602 -0.00025 0.00141 -0.00090 0.00055 1.79657 A25 1.91787 -0.00025 0.00218 -0.00138 0.00082 1.91869 A26 1.97356 0.00012 -0.00081 0.00155 0.00078 1.97435 A27 1.96253 -0.00002 0.00104 0.00043 0.00147 1.96400 A28 1.90107 0.00006 -0.00143 0.00051 -0.00093 1.90014 A29 2.01665 -0.00022 -0.00016 -0.00246 -0.00286 2.01379 A30 1.86439 -0.00004 0.00537 0.00016 0.00560 1.86999 A31 1.88673 0.00003 -0.00190 0.00000 -0.00185 1.88488 A32 1.94575 0.00004 0.00192 0.00235 0.00429 1.95004 A33 1.90528 0.00027 -0.00022 0.00279 0.00263 1.90790 A34 1.83555 -0.00007 -0.00556 -0.00305 -0.00861 1.82694 D1 -3.13644 0.00000 0.00012 -0.00061 -0.00049 -3.13693 D2 -0.00299 -0.00002 -0.00008 -0.00055 -0.00063 -0.00361 D3 0.00316 0.00000 -0.00032 -0.00050 -0.00082 0.00235 D4 3.13662 -0.00002 -0.00052 -0.00044 -0.00095 3.13566 D5 -0.00831 -0.00003 0.00148 0.00028 0.00176 -0.00655 D6 3.13781 0.00000 0.00193 0.00078 0.00271 3.14052 D7 3.13527 -0.00003 0.00192 0.00018 0.00209 3.13736 D8 -0.00179 0.00000 0.00237 0.00067 0.00305 0.00125 D9 0.01159 0.00009 -0.00233 0.00063 -0.00168 0.00990 D10 -3.09445 0.00004 -0.00155 0.00000 -0.00154 -3.09599 D11 -3.13815 0.00006 -0.00253 0.00069 -0.00184 -3.13999 D12 0.03899 0.00001 -0.00175 0.00006 -0.00169 0.03730 D13 -3.12909 0.00005 -0.00025 -0.00021 -0.00045 -3.12954 D14 0.00797 0.00002 -0.00070 -0.00070 -0.00139 0.00657 D15 0.01090 0.00002 -0.00045 -0.00012 -0.00057 0.01033 D16 -3.13523 -0.00001 -0.00090 -0.00061 -0.00151 -3.13675 D17 -0.00220 0.00005 -0.00198 0.00022 -0.00175 -0.00396 D18 -3.11765 0.00012 -0.00063 0.00112 0.00051 -3.11714 D19 3.13779 0.00002 -0.00218 0.00031 -0.00188 3.13591 D20 0.02234 0.00009 -0.00084 0.00121 0.00039 0.02273 D21 1.24282 0.00010 0.00458 0.02041 0.02497 1.26780 D22 -0.65977 0.00029 0.00431 0.01993 0.02428 -0.63549 D23 1.15496 -0.00004 0.00548 -0.00436 0.00105 1.15600 D24 -3.02761 0.00011 0.00423 -0.00324 0.00095 -3.02666 D25 -1.00491 -0.00006 0.00424 -0.00371 0.00051 -1.00440 D26 -0.16597 -0.00022 -0.01125 -0.02615 -0.03740 -0.20337 D27 -2.34151 -0.00009 -0.01781 -0.02764 -0.04546 -2.38698 D28 1.97411 0.00000 -0.01314 -0.02421 -0.03738 1.93673 D29 -2.13816 -0.00041 -0.00819 -0.03200 -0.04016 -2.17833 D30 1.96947 -0.00028 -0.01474 -0.03349 -0.04823 1.92125 D31 0.00192 -0.00020 -0.01008 -0.03006 -0.04014 -0.03823 D32 -0.00898 -0.00010 0.00333 -0.00047 0.00286 -0.00612 D33 3.09579 -0.00003 0.00258 0.00029 0.00288 3.09867 D34 3.10636 -0.00017 0.00205 -0.00131 0.00074 3.10711 D35 -0.07205 -0.00010 0.00130 -0.00055 0.00076 -0.07129 D36 2.34333 -0.00006 -0.01030 -0.00806 -0.01833 2.32500 D37 0.35543 -0.00001 -0.01015 -0.00758 -0.01773 0.33769 D38 -1.80663 -0.00018 -0.00843 -0.00981 -0.01826 -1.82489 D39 -0.77205 0.00000 -0.00900 -0.00720 -0.01616 -0.78822 D40 -2.75996 0.00005 -0.00885 -0.00673 -0.01556 -2.77553 D41 1.36117 -0.00011 -0.00712 -0.00896 -0.01609 1.34508 D42 -2.65488 0.00015 0.00892 0.01988 0.02876 -2.62611 D43 -0.52216 -0.00004 0.01752 0.02012 0.03762 -0.48454 D44 1.49811 0.00006 0.01172 0.01945 0.03118 1.52929 D45 0.52337 0.00010 0.00969 0.01919 0.02884 0.55220 D46 2.65608 -0.00009 0.01829 0.01944 0.03770 2.69378 D47 -1.60684 0.00001 0.01249 0.01876 0.03126 -1.57558 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.102002 0.001800 NO RMS Displacement 0.019575 0.001200 NO Predicted change in Energy=-4.137291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009399 -1.118282 0.125872 2 6 0 -1.694776 -1.586219 0.113693 3 6 0 -2.205516 1.157973 -0.027996 4 6 0 -3.268088 0.255532 0.051049 5 1 0 -3.836173 -1.824558 0.191619 6 1 0 -1.504058 -2.656148 0.167875 7 1 0 -2.407390 2.227951 -0.074834 8 1 0 -4.293988 0.619434 0.059621 9 8 0 1.238658 1.302463 0.877631 10 16 0 2.068242 -0.141200 0.662548 11 8 0 3.023992 0.016247 -0.440752 12 6 0 -0.882325 0.695019 -0.045277 13 6 0 -0.617801 -0.686354 0.022016 14 6 0 0.257183 1.674302 -0.098751 15 1 0 -0.032437 2.697267 0.217408 16 1 0 0.723837 1.728012 -1.101728 17 6 0 0.763800 -1.224761 -0.047188 18 1 0 0.846385 -2.206905 0.455718 19 1 0 1.027378 -1.429421 -1.112402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395473 0.000000 3 C 2.418933 2.794909 0.000000 4 C 1.399958 2.423072 1.396318 0.000000 5 H 1.089360 2.156029 3.406283 2.160846 0.000000 6 H 2.152405 1.088144 3.883030 3.406366 2.476058 7 H 3.405873 3.884746 1.089863 2.155710 4.305259 8 H 2.161993 3.409359 2.158568 1.088563 2.490003 9 O 4.946831 4.187257 3.564179 4.700006 6.000232 10 S 5.198571 4.068123 4.519923 5.385883 6.157726 11 O 6.165227 5.014188 5.368581 6.315805 7.130942 12 C 2.800320 2.426807 1.401948 2.427816 3.889679 13 C 2.432507 1.406427 2.434108 2.812830 3.417923 14 C 4.303433 3.806084 2.517239 3.803010 5.392764 15 H 4.840361 4.595909 2.674308 4.056992 5.908974 16 H 4.852364 4.279142 3.171586 4.408237 5.923445 17 C 3.778666 2.490207 3.807181 4.296165 4.645055 18 H 4.020071 2.638131 4.568422 4.812094 4.705560 19 H 4.233875 2.989652 4.280438 4.758541 5.050815 6 7 8 9 10 6 H 0.000000 7 H 4.972861 0.000000 8 H 4.304052 2.482873 0.000000 9 O 4.867941 3.880385 5.634345 0.000000 10 S 4.396702 5.117411 6.435841 1.678879 0.000000 11 O 5.292954 5.875836 7.359826 2.565133 1.468169 12 C 3.415012 2.162540 3.414112 2.391510 3.147400 13 C 2.164906 3.421284 3.901391 2.852001 2.814657 14 C 4.682506 2.721590 4.674504 1.433485 2.674988 15 H 5.552222 2.438456 4.743744 1.999263 3.559199 16 H 5.079002 3.333022 5.268420 2.089017 2.900697 17 C 2.690409 4.688117 5.384578 2.732699 1.838314 18 H 2.410240 5.525983 5.879501 3.556340 2.408910 19 H 3.090653 5.123529 5.821373 3.386453 2.427623 11 12 13 14 15 11 O 0.000000 12 C 3.984526 0.000000 13 C 3.737708 1.408081 0.000000 14 C 3.243662 1.503441 2.520492 0.000000 15 H 4.118592 2.190961 3.439436 1.109186 0.000000 16 H 2.942403 2.182412 2.981938 1.107526 1.803199 17 C 2.608345 2.528891 1.484417 2.943449 4.010774 18 H 3.238524 3.414762 2.154998 3.964640 4.987988 19 H 2.554905 3.049421 2.132057 3.354666 4.463312 16 17 18 19 16 H 0.000000 17 C 3.135685 0.000000 18 H 4.233701 1.106499 0.000000 19 H 3.172008 1.116261 1.759613 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 3.020346 -0.903464 -0.106324 2 6 0 1.749284 -1.476960 -0.052952 3 6 0 2.042077 1.297132 0.120844 4 6 0 3.170067 0.485502 -0.015544 5 1 0 3.898185 -1.539001 -0.216762 6 1 0 1.643549 -2.557879 -0.119973 7 1 0 2.158630 2.379123 0.180105 8 1 0 4.162113 0.931769 -0.056287 9 8 0 -1.435556 1.175056 -0.650216 10 16 0 -2.136791 -0.334521 -0.430946 11 8 0 -3.057865 -0.272690 0.710685 12 6 0 0.762280 0.727825 0.179734 13 6 0 0.607655 -0.669267 0.096556 14 6 0 -0.449545 1.610174 0.294948 15 1 0 -0.256125 2.658145 -0.012685 16 1 0 -0.879085 1.609996 1.315786 17 6 0 -0.722178 -1.319335 0.208123 18 1 0 -0.745003 -2.296935 -0.309678 19 1 0 -0.926156 -1.561443 1.278551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4136713 0.6884012 0.5677917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1730929831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 0.000584 0.000661 Ang= -0.11 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) = -0.787245109340E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125224 0.000326293 -0.000074368 2 6 -0.000987017 0.000265331 0.000290941 3 6 -0.000344830 -0.000530536 0.000080014 4 6 0.000703889 -0.000099599 0.000053836 5 1 0.000061665 0.000119184 0.000036847 6 1 -0.000025264 -0.000182419 0.000071282 7 1 0.000083944 -0.000186753 -0.000028070 8 1 0.000187598 -0.000080698 -0.000065745 9 8 0.000080779 0.000196627 -0.001005624 10 16 0.000209562 0.000643190 -0.000338212 11 8 -0.001167437 -0.000580940 0.001168747 12 6 0.000581720 0.000043822 -0.000318035 13 6 -0.000455722 0.000782158 0.000090499 14 6 -0.000802525 -0.000450912 0.000970351 15 1 0.000199455 -0.000199869 0.000097656 16 1 0.000178493 -0.000216424 0.000129249 17 6 0.001495571 -0.000341683 -0.002238274 18 1 0.000200576 0.000112743 0.000407029 19 1 -0.000325683 0.000380486 0.000671877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238274 RMS 0.000570332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700570 RMS 0.000332526 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -5.67D-05 DEPred=-4.14D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.3941D+00 4.2686D-01 Trust test= 1.37D+00 RLast= 1.42D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00124 0.00469 0.01583 0.01686 0.01768 Eigenvalues --- 0.02031 0.02053 0.02079 0.02132 0.02136 Eigenvalues --- 0.02167 0.03550 0.04660 0.05923 0.06383 Eigenvalues --- 0.07194 0.08638 0.10823 0.11514 0.11963 Eigenvalues --- 0.12418 0.14921 0.15999 0.16016 0.16035 Eigenvalues --- 0.16386 0.18025 0.22025 0.22703 0.23139 Eigenvalues --- 0.24645 0.26081 0.28624 0.31152 0.32640 Eigenvalues --- 0.32759 0.33012 0.34546 0.34791 0.34963 Eigenvalues --- 0.35007 0.35124 0.36534 0.38665 0.40507 Eigenvalues --- 0.42407 0.45918 0.47775 0.51778 0.64652 Eigenvalues --- 1.14108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.83374028D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.87324 -2.16725 -0.03839 0.33240 Iteration 1 RMS(Cart)= 0.04396008 RMS(Int)= 0.00125556 Iteration 2 RMS(Cart)= 0.00150779 RMS(Int)= 0.00029965 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00029965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 -0.00050 0.00264 0.00085 0.00354 2.64060 R2 2.64554 -0.00072 -0.00377 -0.00046 -0.00411 2.64143 R3 2.05859 -0.00012 0.00022 0.00004 0.00026 2.05885 R4 2.05629 0.00018 -0.00045 0.00021 -0.00024 2.05605 R5 2.65776 0.00055 -0.00310 -0.00068 -0.00385 2.65392 R6 2.63866 -0.00081 0.00318 0.00060 0.00385 2.64251 R7 2.05954 -0.00020 0.00017 -0.00024 -0.00007 2.05947 R8 2.64930 -0.00042 -0.00347 -0.00133 -0.00484 2.64446 R9 2.05709 -0.00020 -0.00023 0.00001 -0.00022 2.05687 R10 3.17262 -0.00049 -0.00492 0.00103 -0.00387 3.16875 R11 2.70889 -0.00082 0.00046 -0.00115 -0.00046 2.70843 R12 2.77444 -0.00170 0.00203 -0.00007 0.00195 2.77639 R13 3.47391 -0.00033 0.00340 -0.00016 0.00299 3.47690 R14 2.66089 -0.00058 0.00245 0.00113 0.00349 2.66438 R15 2.84109 -0.00083 -0.00063 -0.00072 -0.00116 2.83993 R16 2.80514 0.00082 -0.00320 -0.00017 -0.00352 2.80162 R17 2.09606 -0.00021 0.00010 -0.00042 -0.00032 2.09573 R18 2.09292 -0.00005 -0.00124 0.00001 -0.00123 2.09169 R19 2.09098 0.00010 -0.00261 0.00084 -0.00177 2.08921 R20 2.10943 -0.00079 0.00318 -0.00062 0.00256 2.11198 A1 2.09748 -0.00007 0.00069 0.00000 0.00072 2.09820 A2 2.09221 0.00009 -0.00371 -0.00006 -0.00378 2.08842 A3 2.09349 -0.00001 0.00302 0.00006 0.00306 2.09655 A4 2.08793 -0.00005 -0.00217 0.00010 -0.00198 2.08595 A5 2.10297 -0.00002 0.00005 -0.00072 -0.00083 2.10214 A6 2.09226 0.00007 0.00211 0.00062 0.00281 2.09507 A7 2.08977 -0.00004 -0.00282 0.00025 -0.00251 2.08726 A8 2.10077 0.00017 -0.00089 -0.00024 -0.00124 2.09952 A9 2.09265 -0.00014 0.00371 -0.00002 0.00375 2.09640 A10 2.09052 0.00018 -0.00026 0.00045 0.00023 2.09075 A11 2.09645 -0.00010 0.00339 -0.00004 0.00332 2.09977 A12 2.09620 -0.00008 -0.00313 -0.00041 -0.00356 2.09264 A13 2.06475 0.00003 0.00748 0.00259 0.00932 2.07407 A14 1.90258 0.00016 0.00849 -0.00389 0.00494 1.90752 A15 1.77796 0.00017 -0.00244 0.00162 -0.00255 1.77541 A16 1.80802 -0.00069 -0.00315 0.00006 -0.00282 1.80520 A17 2.09518 -0.00003 0.00154 -0.00017 0.00142 2.09660 A18 2.09520 -0.00015 0.00567 0.00150 0.00766 2.10287 A19 2.09246 0.00018 -0.00727 -0.00140 -0.00920 2.08325 A20 2.07939 -0.00023 -0.00116 0.00067 -0.00030 2.07908 A21 2.07566 0.00048 0.00674 0.00332 0.01073 2.08639 A22 2.12757 -0.00025 -0.00556 -0.00398 -0.01039 2.11718 A23 1.90261 0.00031 -0.00202 0.00006 -0.00222 1.90038 A24 1.79657 -0.00028 -0.00112 -0.00001 -0.00101 1.79557 A25 1.91869 -0.00023 -0.00169 0.00017 -0.00146 1.91724 A26 1.97435 0.00016 0.00273 -0.00078 0.00217 1.97652 A27 1.96400 -0.00011 0.00164 0.00017 0.00169 1.96570 A28 1.90014 0.00012 0.00008 0.00039 0.00045 1.90060 A29 2.01379 -0.00032 -0.00479 -0.00440 -0.01050 2.00329 A30 1.86999 -0.00025 0.00359 0.00097 0.00516 1.87515 A31 1.88488 0.00023 0.00014 0.00203 0.00247 1.88735 A32 1.95004 0.00008 0.00515 0.00134 0.00698 1.95702 A33 1.90790 0.00013 0.00494 0.00027 0.00558 1.91348 A34 1.82694 0.00018 -0.00992 0.00026 -0.00985 1.81710 D1 -3.13693 0.00002 -0.00120 0.00026 -0.00095 -3.13788 D2 -0.00361 -0.00002 -0.00108 -0.00004 -0.00114 -0.00475 D3 0.00235 0.00001 -0.00114 -0.00022 -0.00137 0.00098 D4 3.13566 -0.00002 -0.00102 -0.00052 -0.00155 3.13411 D5 -0.00655 -0.00006 0.00139 -0.00089 0.00048 -0.00607 D6 3.14052 -0.00004 0.00279 -0.00102 0.00177 -3.14089 D7 3.13736 -0.00006 0.00134 -0.00041 0.00091 3.13827 D8 0.00125 -0.00003 0.00274 -0.00054 0.00220 0.00345 D9 0.00990 0.00013 0.00001 0.00102 0.00106 0.01097 D10 -3.09599 0.00008 -0.00066 0.00074 0.00006 -3.09594 D11 -3.13999 0.00009 0.00011 0.00072 0.00085 -3.13914 D12 0.03730 0.00004 -0.00056 0.00044 -0.00016 0.03715 D13 -3.12954 0.00007 -0.00051 0.00072 0.00023 -3.12931 D14 0.00657 0.00004 -0.00189 0.00085 -0.00103 0.00554 D15 0.01033 0.00003 -0.00063 0.00084 0.00022 0.01055 D16 -3.13675 0.00001 -0.00201 0.00097 -0.00104 -3.13779 D17 -0.00396 0.00008 -0.00043 0.00015 -0.00028 -0.00424 D18 -3.11714 0.00015 0.00191 0.00254 0.00451 -3.11263 D19 3.13591 0.00005 -0.00056 0.00027 -0.00030 3.13561 D20 0.02273 0.00012 0.00178 0.00266 0.00449 0.02722 D21 1.26780 -0.00017 0.04117 0.02632 0.06733 1.33513 D22 -0.63549 0.00047 0.04285 0.02687 0.06990 -0.56559 D23 1.15600 -0.00018 -0.00462 -0.00766 -0.01267 1.14334 D24 -3.02666 0.00001 -0.00301 -0.00853 -0.01173 -3.03839 D25 -1.00440 -0.00010 -0.00419 -0.00802 -0.01235 -1.01674 D26 -0.20337 -0.00035 -0.06007 -0.03464 -0.09469 -0.29806 D27 -2.38698 -0.00003 -0.06648 -0.03405 -0.10048 -2.48746 D28 1.93673 -0.00022 -0.05678 -0.03576 -0.09277 1.84397 D29 -2.17833 -0.00035 -0.06734 -0.03103 -0.09821 -2.27653 D30 1.92125 -0.00003 -0.07375 -0.03044 -0.10399 1.81726 D31 -0.03823 -0.00022 -0.06404 -0.03215 -0.09628 -0.13451 D32 -0.00612 -0.00016 0.00075 -0.00107 -0.00036 -0.00647 D33 3.09867 -0.00009 0.00172 -0.00062 0.00112 3.09980 D34 3.10711 -0.00023 -0.00136 -0.00341 -0.00482 3.10228 D35 -0.07129 -0.00016 -0.00040 -0.00297 -0.00334 -0.07463 D36 2.32500 -0.00008 -0.02243 -0.01129 -0.03363 2.29137 D37 0.33769 -0.00002 -0.02138 -0.01087 -0.03225 0.30544 D38 -1.82489 -0.00022 -0.02493 -0.01091 -0.03593 -1.86082 D39 -0.78822 -0.00001 -0.02025 -0.00892 -0.02905 -0.81727 D40 -2.77553 0.00005 -0.01920 -0.00850 -0.02767 -2.80319 D41 1.34508 -0.00015 -0.02275 -0.00854 -0.03135 1.31373 D42 -2.62611 0.00026 0.04585 0.02660 0.07227 -2.55385 D43 -0.48454 -0.00026 0.05135 0.02559 0.07675 -0.40779 D44 1.52929 0.00009 0.04519 0.02684 0.07216 1.60145 D45 0.55220 0.00021 0.04505 0.02621 0.07101 0.62321 D46 2.69378 -0.00031 0.05055 0.02519 0.07549 2.76927 D47 -1.57558 0.00003 0.04439 0.02645 0.07090 -1.50468 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.241265 0.001800 NO RMS Displacement 0.044164 0.001200 NO Predicted change in Energy=-4.753548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011961 -1.117690 0.147299 2 6 0 -1.695703 -1.585952 0.119444 3 6 0 -2.210818 1.158149 -0.026396 4 6 0 -3.272629 0.253444 0.070882 5 1 0 -3.835001 -1.827164 0.226357 6 1 0 -1.506055 -2.655811 0.176148 7 1 0 -2.417306 2.227168 -0.074179 8 1 0 -4.297314 0.619836 0.093114 9 8 0 1.223103 1.310294 0.868448 10 16 0 2.036869 -0.148381 0.720783 11 8 0 3.073257 -0.023556 -0.313081 12 6 0 -0.890418 0.695888 -0.060220 13 6 0 -0.622686 -0.686661 0.008865 14 6 0 0.255476 1.665897 -0.127254 15 1 0 -0.027816 2.698623 0.161080 16 1 0 0.734462 1.690860 -1.124813 17 6 0 0.762357 -1.208353 -0.077525 18 1 0 0.853893 -2.220796 0.357037 19 1 0 1.045812 -1.345442 -1.149868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397348 0.000000 3 C 2.418975 2.795837 0.000000 4 C 1.397783 2.423311 1.398355 0.000000 5 H 1.089495 2.155507 3.407924 2.160871 0.000000 6 H 2.152766 1.088016 3.883813 3.405235 2.472481 7 H 3.404518 3.885626 1.089827 2.155970 4.305553 8 H 2.161959 3.410950 2.158131 1.088447 2.493852 9 O 4.934665 4.179554 3.551859 4.686645 5.986680 10 S 5.172923 4.044788 4.506455 5.364197 6.127123 11 O 6.199915 5.036976 5.422182 6.363523 7.160169 12 C 2.798762 2.426429 1.399387 2.426494 3.888250 13 C 2.431786 1.404392 2.434487 2.812444 3.415702 14 C 4.301148 3.800327 2.520037 3.805497 5.390595 15 H 4.844538 4.597952 2.678377 4.063969 5.914530 16 H 4.852000 4.265135 3.188255 4.421836 5.923018 17 C 3.782095 2.494682 3.800357 4.294181 4.648761 18 H 4.025625 2.638165 4.577853 4.819952 4.707202 19 H 4.266150 3.030660 4.258614 4.763991 5.093956 6 7 8 9 10 6 H 0.000000 7 H 4.973582 0.000000 8 H 4.304403 2.479099 0.000000 9 O 4.863905 3.870630 5.617194 0.000000 10 S 4.374488 5.110271 6.411396 1.676829 0.000000 11 O 5.304546 5.938780 7.409741 2.568703 1.469202 12 C 3.415957 2.162499 3.411193 2.388910 3.145118 13 C 2.164688 3.423150 3.900887 2.851955 2.805318 14 C 4.676773 2.731594 4.676612 1.433240 2.680323 15 H 5.554761 2.446891 4.749166 1.998155 3.561127 16 H 5.060234 3.365278 5.286701 2.087268 2.912953 17 C 2.702809 4.681140 5.382533 2.729603 1.839896 18 H 2.406515 5.538147 5.888445 3.586984 2.413845 19 H 3.160287 5.090563 5.827205 3.340354 2.431971 11 12 13 14 15 11 O 0.000000 12 C 4.036366 0.000000 13 C 3.768733 1.409927 0.000000 14 C 3.290695 1.502826 2.514802 0.000000 15 H 4.153521 2.191804 3.440521 1.109015 0.000000 16 H 3.011328 2.182559 2.963053 1.106876 1.802824 17 C 2.607582 2.521527 1.482555 2.919027 3.993215 18 H 3.194135 3.423999 2.157564 3.962200 5.001649 19 H 2.560884 3.017175 2.135542 3.276970 4.384715 16 17 18 19 16 H 0.000000 17 C 3.082698 0.000000 18 H 4.184639 1.105560 0.000000 19 H 3.052327 1.117614 1.753237 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 3.012914 -0.914184 -0.130400 2 6 0 1.738910 -1.482072 -0.046749 3 6 0 2.050348 1.291906 0.110591 4 6 0 3.171969 0.472097 -0.048396 5 1 0 3.882763 -1.557794 -0.257394 6 1 0 1.628633 -2.562724 -0.108463 7 1 0 2.177034 2.373095 0.162591 8 1 0 4.163592 0.916045 -0.114039 9 8 0 -1.424137 1.189203 -0.619550 10 16 0 -2.116657 -0.328816 -0.452850 11 8 0 -3.108782 -0.293476 0.630198 12 6 0 0.772049 0.729628 0.200478 13 6 0 0.607179 -0.668643 0.125980 14 6 0 -0.439727 1.608398 0.334069 15 1 0 -0.249901 2.662460 0.046264 16 1 0 -0.870855 1.587185 1.353311 17 6 0 -0.728466 -1.295621 0.270634 18 1 0 -0.763504 -2.307944 -0.172353 19 1 0 -0.948952 -1.464143 1.353245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248016 0.6875519 0.5670656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1300032000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000627 0.001141 0.001495 Ang= -0.23 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) = -0.788361717048E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687451 -0.000798873 -0.000053180 2 6 -0.001521625 0.000050684 0.000259398 3 6 -0.001577162 -0.000590156 0.000113874 4 6 0.001007524 0.001130492 -0.000000087 5 1 -0.000062359 0.000294207 0.000075040 6 1 0.000129373 -0.000196281 0.000058317 7 1 0.000280201 -0.000143335 -0.000017851 8 1 0.000032484 -0.000257561 -0.000106247 9 8 0.000076861 0.000662273 -0.000355296 10 16 0.001399744 -0.000140754 -0.001401389 11 8 -0.002313184 -0.000586294 0.001966184 12 6 0.001366729 -0.000412499 -0.000288010 13 6 -0.000876189 0.001231308 0.000122273 14 6 -0.000641347 0.000128139 0.000698847 15 1 0.000056491 -0.000114333 0.000055347 16 1 0.000097663 -0.000145681 -0.000117076 17 6 0.002303231 -0.000800161 -0.003181469 18 1 0.000159521 -0.000038878 0.000909638 19 1 -0.000605407 0.000727702 0.001261687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181469 RMS 0.000916291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065137 RMS 0.000451005 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -1.12D-04 DEPred=-4.75D-05 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 3.3941D+00 9.7932D-01 Trust test= 2.35D+00 RLast= 3.26D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00457 0.01587 0.01691 0.01762 Eigenvalues --- 0.02030 0.02052 0.02078 0.02132 0.02140 Eigenvalues --- 0.02166 0.03591 0.04506 0.06035 0.06498 Eigenvalues --- 0.07394 0.08643 0.10902 0.11473 0.11955 Eigenvalues --- 0.12376 0.14935 0.15999 0.16021 0.16035 Eigenvalues --- 0.16913 0.17894 0.22022 0.22701 0.23368 Eigenvalues --- 0.24596 0.26139 0.28769 0.31099 0.32641 Eigenvalues --- 0.32764 0.33038 0.34713 0.34854 0.34963 Eigenvalues --- 0.35061 0.35257 0.36516 0.39126 0.40791 Eigenvalues --- 0.42594 0.45961 0.48578 0.54025 0.64437 Eigenvalues --- 1.27595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.39665358D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74900 -4.30371 2.15360 0.69851 -0.29740 Iteration 1 RMS(Cart)= 0.03407113 RMS(Int)= 0.00078131 Iteration 2 RMS(Cart)= 0.00096060 RMS(Int)= 0.00006299 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64060 -0.00081 0.00029 -0.00053 -0.00026 2.64035 R2 2.64143 0.00017 -0.00070 0.00024 -0.00049 2.64094 R3 2.05885 -0.00014 -0.00013 -0.00016 -0.00029 2.05856 R4 2.05605 0.00022 0.00082 -0.00047 0.00035 2.05640 R5 2.65392 0.00081 0.00022 -0.00113 -0.00090 2.65302 R6 2.64251 -0.00114 -0.00036 -0.00023 -0.00060 2.64190 R7 2.05947 -0.00019 -0.00069 0.00028 -0.00040 2.05907 R8 2.64446 0.00034 -0.00176 0.00199 0.00025 2.64471 R9 2.05687 -0.00012 -0.00037 0.00024 -0.00013 2.05673 R10 3.16875 0.00031 -0.00250 0.00307 0.00051 3.16926 R11 2.70843 -0.00023 -0.00148 0.00129 -0.00021 2.70822 R12 2.77639 -0.00307 -0.00246 -0.00112 -0.00358 2.77281 R13 3.47690 -0.00051 -0.00070 0.00214 0.00142 3.47832 R14 2.66438 -0.00047 0.00021 0.00015 0.00043 2.66481 R15 2.83993 -0.00039 -0.00274 0.00198 -0.00075 2.83918 R16 2.80162 0.00119 0.00038 0.00010 0.00053 2.80215 R17 2.09573 -0.00011 -0.00077 0.00028 -0.00049 2.09524 R18 2.09169 0.00014 0.00047 -0.00013 0.00034 2.09204 R19 2.08921 0.00041 0.00133 -0.00054 0.00079 2.08999 R20 2.11198 -0.00145 -0.00412 -0.00112 -0.00524 2.10674 A1 2.09820 -0.00006 -0.00035 0.00043 0.00007 2.09828 A2 2.08842 0.00030 0.00003 0.00043 0.00047 2.08889 A3 2.09655 -0.00024 0.00031 -0.00085 -0.00054 2.09601 A4 2.08595 0.00014 0.00024 0.00060 0.00082 2.08677 A5 2.10214 -0.00010 -0.00104 -0.00013 -0.00113 2.10101 A6 2.09507 -0.00004 0.00080 -0.00047 0.00031 2.09538 A7 2.08726 0.00019 0.00060 0.00017 0.00075 2.08801 A8 2.09952 0.00013 -0.00030 -0.00038 -0.00065 2.09888 A9 2.09640 -0.00032 -0.00030 0.00021 -0.00011 2.09630 A10 2.09075 0.00024 0.00104 -0.00001 0.00102 2.09177 A11 2.09977 -0.00035 -0.00003 -0.00079 -0.00081 2.09896 A12 2.09264 0.00011 -0.00101 0.00080 -0.00020 2.09244 A13 2.07407 -0.00016 0.00683 0.00089 0.00761 2.08168 A14 1.90752 0.00008 0.00177 0.00376 0.00550 1.91302 A15 1.77541 0.00037 0.00176 -0.00090 0.00083 1.77624 A16 1.80520 -0.00076 -0.00177 -0.00256 -0.00440 1.80081 A17 2.09660 -0.00022 -0.00026 -0.00060 -0.00089 2.09570 A18 2.10287 -0.00022 0.00177 0.00186 0.00347 2.10634 A19 2.08325 0.00043 -0.00161 -0.00128 -0.00271 2.08054 A20 2.07908 0.00001 0.00087 0.00070 0.00151 2.08059 A21 2.08639 0.00023 0.00740 0.00048 0.00769 2.09408 A22 2.11718 -0.00024 -0.00819 -0.00116 -0.00912 2.10805 A23 1.90038 0.00001 0.00190 -0.00078 0.00107 1.90145 A24 1.79557 -0.00010 -0.00198 0.00011 -0.00187 1.79370 A25 1.91724 0.00001 -0.00301 0.00039 -0.00261 1.91463 A26 1.97652 0.00017 0.00106 0.00047 0.00148 1.97800 A27 1.96570 -0.00018 -0.00092 0.00084 0.00000 1.96570 A28 1.90060 0.00009 0.00271 -0.00109 0.00161 1.90221 A29 2.00329 -0.00040 -0.01188 -0.00171 -0.01343 1.98987 A30 1.87515 -0.00033 -0.00347 0.00120 -0.00233 1.87283 A31 1.88735 0.00026 0.00595 -0.00114 0.00471 1.89206 A32 1.95702 0.00013 0.00279 0.00105 0.00364 1.96066 A33 1.91348 0.00000 0.00352 0.00028 0.00378 1.91726 A34 1.81710 0.00043 0.00489 0.00046 0.00535 1.82245 D1 -3.13788 0.00002 -0.00010 -0.00018 -0.00027 -3.13815 D2 -0.00475 0.00000 -0.00041 0.00035 -0.00007 -0.00482 D3 0.00098 0.00002 -0.00036 0.00088 0.00052 0.00150 D4 3.13411 0.00000 -0.00067 0.00141 0.00073 3.13484 D5 -0.00607 -0.00007 -0.00313 0.00006 -0.00307 -0.00914 D6 -3.14089 -0.00006 -0.00357 0.00028 -0.00329 3.13901 D7 3.13827 -0.00007 -0.00286 -0.00100 -0.00387 3.13440 D8 0.00345 -0.00007 -0.00330 -0.00078 -0.00409 -0.00064 D9 0.01097 0.00011 0.00501 -0.00054 0.00449 0.01546 D10 -3.09594 0.00008 0.00301 -0.00090 0.00210 -3.09384 D11 -3.13914 0.00009 0.00470 -0.00001 0.00471 -3.13443 D12 0.03715 0.00005 0.00270 -0.00037 0.00231 0.03946 D13 -3.12931 0.00006 0.00144 0.00083 0.00228 -3.12703 D14 0.00554 0.00006 0.00190 0.00060 0.00249 0.00803 D15 0.01055 0.00003 0.00200 -0.00028 0.00173 0.01227 D16 -3.13779 0.00002 0.00246 -0.00051 0.00194 -3.13585 D17 -0.00424 0.00008 0.00266 0.00008 0.00274 -0.00150 D18 -3.11263 0.00013 0.00608 0.00110 0.00719 -3.10544 D19 3.13561 0.00005 0.00322 -0.00103 0.00219 3.13779 D20 0.02722 0.00010 0.00664 -0.00002 0.00663 0.03385 D21 1.33513 -0.00029 0.05491 0.00875 0.06372 1.39885 D22 -0.56559 0.00037 0.05552 0.01072 0.06637 -0.49922 D23 1.14334 -0.00031 -0.02395 -0.00208 -0.02588 1.11745 D24 -3.03839 -0.00015 -0.02289 -0.00184 -0.02467 -3.06306 D25 -1.01674 -0.00010 -0.02212 -0.00287 -0.02489 -1.04164 D26 -0.29806 -0.00026 -0.06437 -0.01449 -0.07893 -0.37699 D27 -2.48746 0.00012 -0.05668 -0.01560 -0.07242 -2.55987 D28 1.84397 -0.00034 -0.06345 -0.01617 -0.07969 1.76428 D29 -2.27653 -0.00022 -0.06634 -0.01739 -0.08371 -2.36024 D30 1.81726 0.00015 -0.05864 -0.01850 -0.07720 1.74006 D31 -0.13451 -0.00030 -0.06542 -0.01907 -0.08447 -0.21897 D32 -0.00647 -0.00015 -0.00613 0.00032 -0.00582 -0.01230 D33 3.09980 -0.00010 -0.00375 0.00073 -0.00306 3.09673 D34 3.10228 -0.00021 -0.00939 -0.00062 -0.01009 3.09220 D35 -0.07463 -0.00016 -0.00702 -0.00022 -0.00733 -0.08196 D36 2.29137 -0.00006 -0.01263 -0.00601 -0.01868 2.27269 D37 0.30544 -0.00005 -0.01194 -0.00593 -0.01788 0.28756 D38 -1.86082 -0.00016 -0.01572 -0.00551 -0.02123 -1.88205 D39 -0.81727 0.00000 -0.00929 -0.00502 -0.01430 -0.83157 D40 -2.80319 0.00001 -0.00861 -0.00494 -0.01351 -2.81670 D41 1.31373 -0.00010 -0.01238 -0.00451 -0.01686 1.29687 D42 -2.55385 0.00025 0.04864 0.01131 0.05988 -2.49397 D43 -0.40779 -0.00040 0.03682 0.01244 0.04923 -0.35856 D44 1.60145 0.00020 0.04659 0.01380 0.06034 1.66178 D45 0.62321 0.00021 0.04639 0.01090 0.05722 0.68044 D46 2.76927 -0.00045 0.03458 0.01204 0.04658 2.81585 D47 -1.50468 0.00015 0.04434 0.01339 0.05768 -1.44700 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.195212 0.001800 NO RMS Displacement 0.034217 0.001200 NO Predicted change in Energy=-3.393979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012119 -1.118470 0.165688 2 6 0 -1.696282 -1.586573 0.125036 3 6 0 -2.214874 1.157344 -0.028080 4 6 0 -3.274130 0.251832 0.083835 5 1 0 -3.834130 -1.827076 0.259744 6 1 0 -1.504736 -2.656027 0.186375 7 1 0 -2.422465 2.225838 -0.077908 8 1 0 -4.299007 0.616991 0.113020 9 8 0 1.216797 1.317977 0.856863 10 16 0 2.008348 -0.157508 0.761696 11 8 0 3.104237 -0.066629 -0.209779 12 6 0 -0.894405 0.695845 -0.073219 13 6 0 -0.626309 -0.686862 -0.004055 14 6 0 0.253486 1.662399 -0.146765 15 1 0 -0.027133 2.699163 0.128386 16 1 0 0.738620 1.672565 -1.141812 17 6 0 0.762268 -1.196749 -0.107350 18 1 0 0.862166 -2.226376 0.283896 19 1 0 1.057192 -1.277332 -1.179448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397212 0.000000 3 C 2.419189 2.796688 0.000000 4 C 1.397525 2.423022 1.398035 0.000000 5 H 1.089344 2.155547 3.407579 2.160185 0.000000 6 H 2.153303 1.088203 3.884854 3.405424 2.473584 7 H 3.404619 3.886259 1.089613 2.155968 4.304988 8 H 2.161176 3.410281 2.157661 1.088377 2.492209 9 O 4.929273 4.178278 3.547575 4.680028 5.979947 10 S 5.146238 4.021423 4.493127 5.341501 6.097045 11 O 6.217488 5.046515 5.461142 6.393058 7.173602 12 C 2.798845 2.427292 1.399521 2.425883 3.888185 13 C 2.430471 1.403917 2.434176 2.810663 3.414644 14 C 4.300586 3.798853 2.522294 3.806173 5.389832 15 H 4.846221 4.599304 2.681026 4.066252 5.915853 16 H 4.854635 4.260942 3.198277 4.429769 5.926372 17 C 3.785060 2.500086 3.796237 4.292720 4.653917 18 H 4.031317 2.642014 4.584219 4.826022 4.713302 19 H 4.288813 3.062503 4.237890 4.763882 5.128208 6 7 8 9 10 6 H 0.000000 7 H 4.974403 0.000000 8 H 4.304181 2.479163 0.000000 9 O 4.863025 3.865519 5.609703 0.000000 10 S 4.349179 5.100723 6.387750 1.677100 0.000000 11 O 5.301373 5.984750 7.441744 2.572410 1.467309 12 C 3.416862 2.162376 3.410604 2.389408 3.138673 13 C 2.164603 3.422785 3.899032 2.856151 2.794282 14 C 4.674520 2.735493 4.678200 1.433130 2.686429 15 H 5.555604 2.450349 4.752324 1.996425 3.564383 16 H 5.053063 3.380897 5.297785 2.085447 2.929969 17 C 2.712024 4.675200 5.380959 2.731328 1.840647 18 H 2.407558 5.544539 5.895052 3.607838 2.412932 19 H 3.213993 5.059012 5.826474 3.302676 2.434491 11 12 13 14 15 11 O 0.000000 12 C 4.072978 0.000000 13 C 3.787346 1.410156 0.000000 14 C 3.334710 1.502428 2.512655 0.000000 15 H 4.191591 2.192279 3.441180 1.108754 0.000000 16 H 3.080524 2.182348 2.953713 1.107057 1.803796 17 C 2.602399 2.515481 1.482835 2.904331 3.982066 18 H 3.152000 3.428185 2.160689 3.959612 5.007591 19 H 2.568357 2.987625 2.136441 3.217825 4.324200 16 17 18 19 16 H 0.000000 17 C 3.050186 0.000000 18 H 4.153270 1.105977 0.000000 19 H 2.967288 1.114840 1.755020 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 3.003569 -0.925524 -0.151768 2 6 0 1.728709 -1.486978 -0.043584 3 6 0 2.057636 1.286418 0.103184 4 6 0 3.171144 0.459695 -0.073257 5 1 0 3.867707 -1.572942 -0.295936 6 1 0 1.610953 -2.567157 -0.103019 7 1 0 2.190813 2.366837 0.150249 8 1 0 4.164198 0.897553 -0.155042 9 8 0 -1.419970 1.204098 -0.593070 10 16 0 -2.097754 -0.324748 -0.466958 11 8 0 -3.142595 -0.316717 0.563207 12 6 0 0.777938 0.731200 0.216153 13 6 0 0.605882 -0.666882 0.150543 14 6 0 -0.430301 1.612606 0.359579 15 1 0 -0.239890 2.667952 0.077939 16 1 0 -0.859809 1.583850 1.379516 17 6 0 -0.735014 -1.275488 0.324885 18 1 0 -0.782370 -2.308010 -0.068612 19 1 0 -0.964392 -1.381431 1.410717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264659 0.6879420 0.5670405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0996085502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000301 0.000733 0.001252 Ang= -0.17 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) = -0.789402334133E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625867 -0.000989977 0.000012280 2 6 -0.001112755 -0.000213855 0.000159471 3 6 -0.000964448 -0.000415834 0.000104376 4 6 0.000624082 0.001253122 -0.000078208 5 1 -0.000112328 0.000175646 0.000032702 6 1 0.000125353 -0.000101096 -0.000007612 7 1 0.000239588 -0.000040105 -0.000016292 8 1 -0.000062389 -0.000186905 -0.000042090 9 8 -0.000103481 0.000391701 -0.000095319 10 16 0.001208379 -0.000368989 -0.000889267 11 8 -0.001347779 -0.000075856 0.001139669 12 6 0.000749782 -0.000420883 -0.000075747 13 6 -0.000302001 0.001127613 0.000033081 14 6 -0.000069536 0.000093842 0.000212938 15 1 -0.000093142 0.000010171 -0.000051017 16 1 -0.000090696 -0.000035918 -0.000062157 17 6 0.000976466 -0.000549665 -0.001229845 18 1 -0.000001034 0.000031590 0.000352128 19 1 -0.000289929 0.000315397 0.000500907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347779 RMS 0.000548254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765865 RMS 0.000260591 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.04D-04 DEPred=-3.39D-05 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 3.3941D+00 7.9109D-01 Trust test= 3.07D+00 RLast= 2.64D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00442 0.01580 0.01696 0.01745 Eigenvalues --- 0.02027 0.02046 0.02075 0.02122 0.02133 Eigenvalues --- 0.02166 0.03617 0.04056 0.05562 0.06356 Eigenvalues --- 0.07185 0.08561 0.10953 0.11373 0.11626 Eigenvalues --- 0.12337 0.15074 0.15878 0.16001 0.16030 Eigenvalues --- 0.16041 0.17797 0.22000 0.22707 0.22983 Eigenvalues --- 0.24609 0.26132 0.28771 0.31242 0.31707 Eigenvalues --- 0.32649 0.32786 0.33069 0.34738 0.34899 Eigenvalues --- 0.34963 0.35059 0.35316 0.37040 0.40715 Eigenvalues --- 0.42346 0.43928 0.46011 0.49836 0.64862 Eigenvalues --- 0.98239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.18304519D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57003 -0.64816 -0.30108 0.48173 -0.10253 Iteration 1 RMS(Cart)= 0.01437059 RMS(Int)= 0.00014399 Iteration 2 RMS(Cart)= 0.00017000 RMS(Int)= 0.00004986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 -0.00054 -0.00118 -0.00032 -0.00151 2.63884 R2 2.64094 0.00062 0.00073 0.00121 0.00192 2.64286 R3 2.05856 -0.00003 -0.00027 0.00012 -0.00014 2.05842 R4 2.05640 0.00012 0.00033 0.00010 0.00043 2.05684 R5 2.65302 0.00070 0.00039 0.00112 0.00152 2.65454 R6 2.64190 -0.00072 -0.00151 -0.00062 -0.00214 2.63976 R7 2.05907 -0.00008 -0.00027 -0.00007 -0.00034 2.05873 R8 2.64471 0.00014 0.00135 -0.00074 0.00062 2.64533 R9 2.05673 -0.00001 -0.00005 0.00011 0.00006 2.05679 R10 3.16926 0.00036 0.00134 0.00093 0.00225 3.17151 R11 2.70822 -0.00004 -0.00049 -0.00010 -0.00063 2.70759 R12 2.77281 -0.00177 -0.00276 -0.00050 -0.00326 2.76955 R13 3.47832 -0.00008 0.00054 0.00003 0.00061 3.47893 R14 2.66481 -0.00042 -0.00100 -0.00062 -0.00158 2.66323 R15 2.83918 -0.00020 -0.00042 -0.00047 -0.00092 2.83826 R16 2.80215 0.00057 0.00136 0.00042 0.00181 2.80396 R17 2.09524 0.00002 -0.00024 0.00008 -0.00016 2.09508 R18 2.09204 0.00002 0.00058 -0.00043 0.00015 2.09219 R19 2.08999 0.00010 0.00117 -0.00070 0.00047 2.09047 R20 2.10674 -0.00058 -0.00403 0.00022 -0.00381 2.10293 A1 2.09828 -0.00009 -0.00018 -0.00014 -0.00033 2.09795 A2 2.08889 0.00026 0.00134 0.00074 0.00208 2.09097 A3 2.09601 -0.00017 -0.00116 -0.00060 -0.00175 2.09426 A4 2.08677 0.00018 0.00107 0.00063 0.00169 2.08846 A5 2.10101 -0.00014 -0.00054 -0.00065 -0.00117 2.09984 A6 2.09538 -0.00004 -0.00053 0.00002 -0.00052 2.09485 A7 2.08801 0.00019 0.00119 0.00095 0.00213 2.09014 A8 2.09888 0.00008 -0.00011 -0.00008 -0.00017 2.09871 A9 2.09630 -0.00028 -0.00107 -0.00087 -0.00196 2.09434 A10 2.09177 0.00012 0.00061 0.00025 0.00085 2.09262 A11 2.09896 -0.00026 -0.00141 -0.00080 -0.00221 2.09675 A12 2.09244 0.00014 0.00081 0.00055 0.00136 2.09380 A13 2.08168 -0.00003 0.00264 -0.00126 0.00145 2.08313 A14 1.91302 -0.00008 0.00113 -0.00212 -0.00105 1.91198 A15 1.77624 0.00006 0.00077 -0.00043 0.00056 1.77680 A16 1.80081 -0.00007 -0.00248 0.00232 -0.00021 1.80060 A17 2.09570 -0.00007 -0.00092 0.00026 -0.00068 2.09503 A18 2.10634 -0.00025 0.00020 0.00041 0.00051 2.10684 A19 2.08054 0.00032 0.00067 -0.00067 0.00012 2.08066 A20 2.08059 0.00009 0.00112 0.00037 0.00145 2.08204 A21 2.09408 -0.00001 0.00221 0.00092 0.00300 2.09708 A22 2.10805 -0.00008 -0.00329 -0.00129 -0.00441 2.10364 A23 1.90145 -0.00013 0.00159 -0.00229 -0.00067 1.90079 A24 1.79370 0.00009 -0.00108 0.00168 0.00058 1.79428 A25 1.91463 0.00016 -0.00149 0.00162 0.00013 1.91475 A26 1.97800 -0.00001 0.00031 -0.00019 0.00008 1.97808 A27 1.96570 -0.00010 -0.00051 -0.00039 -0.00088 1.96482 A28 1.90221 0.00002 0.00106 -0.00018 0.00088 1.90308 A29 1.98987 -0.00021 -0.00570 -0.00221 -0.00772 1.98215 A30 1.87283 -0.00010 -0.00318 0.00142 -0.00190 1.87093 A31 1.89206 0.00015 0.00318 0.00013 0.00324 1.89530 A32 1.96066 0.00006 0.00006 0.00053 0.00043 1.96109 A33 1.91726 -0.00005 0.00064 0.00025 0.00086 1.91812 A34 1.82245 0.00020 0.00621 0.00009 0.00632 1.82877 D1 -3.13815 0.00002 0.00009 0.00081 0.00091 -3.13725 D2 -0.00482 0.00001 0.00028 -0.00003 0.00025 -0.00457 D3 0.00150 0.00002 0.00067 0.00049 0.00116 0.00266 D4 3.13484 0.00000 0.00085 -0.00035 0.00050 3.13534 D5 -0.00914 -0.00002 -0.00227 -0.00003 -0.00230 -0.01144 D6 3.13901 -0.00003 -0.00276 -0.00020 -0.00296 3.13605 D7 3.13440 -0.00002 -0.00285 0.00029 -0.00256 3.13184 D8 -0.00064 -0.00003 -0.00334 0.00012 -0.00322 -0.00386 D9 0.01546 0.00003 0.00286 -0.00021 0.00264 0.01810 D10 -3.09384 0.00003 0.00163 -0.00015 0.00147 -3.09236 D11 -3.13443 0.00001 0.00305 -0.00106 0.00200 -3.13243 D12 0.03946 0.00002 0.00182 -0.00099 0.00082 0.04028 D13 -3.12703 0.00001 0.00143 -0.00024 0.00118 -3.12585 D14 0.00803 0.00002 0.00191 -0.00008 0.00182 0.00986 D15 0.01227 0.00001 0.00110 0.00035 0.00144 0.01372 D16 -3.13585 0.00002 0.00158 0.00051 0.00209 -3.13376 D17 -0.00150 0.00002 0.00206 -0.00059 0.00147 -0.00003 D18 -3.10544 0.00002 0.00350 -0.00031 0.00318 -3.10226 D19 3.13779 0.00002 0.00174 0.00000 0.00174 3.13953 D20 0.03385 0.00002 0.00317 0.00029 0.00345 0.03730 D21 1.39885 0.00001 0.02222 0.00449 0.02675 1.42559 D22 -0.49922 0.00009 0.02426 0.00282 0.02709 -0.47213 D23 1.11745 -0.00009 -0.01339 0.00326 -0.01005 1.10740 D24 -3.06306 -0.00011 -0.01285 0.00286 -0.00995 -3.07302 D25 -1.04164 0.00002 -0.01283 0.00419 -0.00860 -1.05024 D26 -0.37699 -0.00009 -0.02567 -0.00741 -0.03308 -0.41006 D27 -2.55987 0.00006 -0.01922 -0.00764 -0.02691 -2.58678 D28 1.76428 -0.00019 -0.02634 -0.00849 -0.03482 1.72946 D29 -2.36024 0.00000 -0.02634 -0.00573 -0.03207 -2.39231 D30 1.74006 0.00015 -0.01989 -0.00596 -0.02590 1.71416 D31 -0.21897 -0.00010 -0.02701 -0.00682 -0.03382 -0.25279 D32 -0.01230 -0.00004 -0.00402 0.00051 -0.00350 -0.01580 D33 3.09673 -0.00005 -0.00267 0.00050 -0.00218 3.09455 D34 3.09220 -0.00005 -0.00542 0.00026 -0.00517 3.08702 D35 -0.08196 -0.00005 -0.00407 0.00024 -0.00386 -0.08582 D36 2.27269 -0.00004 -0.00262 -0.00616 -0.00879 2.26390 D37 0.28756 -0.00006 -0.00246 -0.00668 -0.00914 0.27842 D38 -1.88205 0.00000 -0.00373 -0.00596 -0.00968 -1.89173 D39 -0.83157 -0.00004 -0.00117 -0.00589 -0.00708 -0.83865 D40 -2.81670 -0.00006 -0.00101 -0.00642 -0.00743 -2.82413 D41 1.29687 0.00000 -0.00228 -0.00570 -0.00797 1.28890 D42 -2.49397 0.00011 0.01935 0.00668 0.02605 -2.46793 D43 -0.35856 -0.00014 0.01065 0.00730 0.01797 -0.34059 D44 1.66178 0.00010 0.01875 0.00788 0.02660 1.68838 D45 0.68044 0.00012 0.01801 0.00671 0.02475 0.70518 D46 2.81585 -0.00014 0.00931 0.00733 0.01667 2.83252 D47 -1.44700 0.00010 0.01742 0.00791 0.02530 -1.42170 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.084068 0.001800 NO RMS Displacement 0.014400 0.001200 NO Predicted change in Energy=-2.062181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011672 -1.119240 0.174146 2 6 0 -1.697034 -1.587792 0.127742 3 6 0 -2.215462 1.156672 -0.028658 4 6 0 -3.273282 0.251986 0.089207 5 1 0 -3.834860 -1.825386 0.275255 6 1 0 -1.503817 -2.657096 0.190513 7 1 0 -2.421080 2.225298 -0.079819 8 1 0 -4.298691 0.615585 0.120294 9 8 0 1.212993 1.320601 0.853323 10 16 0 1.994927 -0.162494 0.778065 11 8 0 3.113489 -0.079809 -0.165292 12 6 0 -0.894922 0.694886 -0.078630 13 6 0 -0.627837 -0.687190 -0.010006 14 6 0 0.253023 1.660431 -0.154587 15 1 0 -0.027977 2.698760 0.113844 16 1 0 0.740588 1.663729 -1.148579 17 6 0 0.762735 -1.192615 -0.121778 18 1 0 0.865636 -2.228103 0.253609 19 1 0 1.060766 -1.247870 -1.192526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396412 0.000000 3 C 2.419681 2.797375 0.000000 4 C 1.398541 2.422979 1.396901 0.000000 5 H 1.089267 2.156041 3.406975 2.159967 0.000000 6 H 2.153809 1.088432 3.885781 3.406468 2.476426 7 H 3.405765 3.886770 1.089431 2.156103 4.304985 8 H 2.160772 3.409332 2.157500 1.088409 2.489476 9 O 4.925637 4.177735 3.543877 4.674663 5.975970 10 S 5.132847 4.010607 4.485352 5.329198 6.083128 11 O 6.221996 5.049852 5.472227 6.400445 7.177790 12 C 2.799211 2.428289 1.399846 2.425062 3.888476 13 C 2.429660 1.404721 2.433255 2.808964 3.414947 14 C 4.300334 3.799129 2.522509 3.804994 5.389478 15 H 4.845947 4.600051 2.680193 4.064396 5.914923 16 H 4.855304 4.259505 3.201494 4.431285 5.927559 17 C 3.786701 2.503775 3.794401 4.291948 4.657888 18 H 4.033536 2.644451 4.585797 4.827889 4.717766 19 H 4.297568 3.076380 4.227302 4.761972 5.143449 6 7 8 9 10 6 H 0.000000 7 H 4.975161 0.000000 8 H 4.304264 2.481259 0.000000 9 O 4.862350 3.859497 5.604734 0.000000 10 S 4.336988 5.092999 6.375555 1.678290 0.000000 11 O 5.299860 5.996021 7.450204 2.571110 1.465585 12 C 3.417451 2.161324 3.410499 2.388171 3.133729 13 C 2.165197 3.420992 3.897354 2.857484 2.788414 14 C 4.674037 2.734134 4.678180 1.432797 2.688332 15 H 5.556003 2.447164 4.751701 1.996536 3.566525 16 H 5.049758 3.384339 5.301225 2.085309 2.936054 17 C 2.716522 4.671249 5.380169 2.733095 1.840968 18 H 2.408802 5.544949 5.897000 3.615745 2.411865 19 H 3.236634 5.042248 5.824066 3.287205 2.435966 11 12 13 14 15 11 O 0.000000 12 C 4.083506 0.000000 13 C 3.793487 1.409318 0.000000 14 C 3.348255 1.501940 2.511602 0.000000 15 H 4.203232 2.191837 3.440905 1.108666 0.000000 16 H 3.104422 2.181362 2.948857 1.107137 1.804354 17 C 2.601206 2.512439 1.483791 2.898406 3.977881 18 H 3.137433 3.428383 2.162028 3.957602 5.009196 19 H 2.575509 2.973177 2.136374 3.191862 4.297423 16 17 18 19 16 H 0.000000 17 C 3.035377 0.000000 18 H 4.138613 1.106227 0.000000 19 H 2.929480 1.112824 1.757907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999093 -0.929473 -0.161184 2 6 0 1.725287 -1.489146 -0.042214 3 6 0 2.058663 1.284669 0.099628 4 6 0 3.168624 0.456589 -0.083679 5 1 0 3.862466 -1.575985 -0.313216 6 1 0 1.604030 -2.569268 -0.099811 7 1 0 2.191650 2.365003 0.144921 8 1 0 4.162608 0.891258 -0.171386 9 8 0 -1.417895 1.209129 -0.583678 10 16 0 -2.088579 -0.325272 -0.472088 11 8 0 -3.154079 -0.322730 0.534214 12 6 0 0.778712 0.731325 0.222536 13 6 0 0.605425 -0.665970 0.161571 14 6 0 -0.427670 1.613860 0.369504 15 1 0 -0.235871 2.669762 0.091250 16 1 0 -0.856302 1.581385 1.389785 17 6 0 -0.737664 -1.267854 0.349943 18 1 0 -0.789320 -2.307415 -0.024735 19 1 0 -0.969032 -1.345566 1.435671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260694 0.6887043 0.5675197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1294764413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000306 0.000361 Ang= 0.06 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) = -0.789646100354E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369242 -0.000454682 0.000009956 2 6 -0.000388746 -0.000089922 0.000007176 3 6 -0.000638307 -0.000036261 0.000033071 4 6 0.000099640 0.000530922 -0.000043120 5 1 -0.000044168 0.000059954 0.000002164 6 1 0.000074275 0.000047145 -0.000017363 7 1 0.000038603 0.000062436 0.000003782 8 1 -0.000048953 -0.000072246 0.000017434 9 8 -0.000023037 0.000177333 0.000079517 10 16 0.000559827 -0.000160189 -0.000270073 11 8 -0.000242625 0.000012502 0.000312203 12 6 0.000247179 -0.000442734 -0.000031374 13 6 0.000174339 0.000285699 -0.000022406 14 6 0.000172878 0.000103474 -0.000054519 15 1 -0.000030652 0.000060037 -0.000054235 16 1 -0.000050662 0.000069979 -0.000013064 17 6 -0.000253208 -0.000237133 0.000190435 18 1 -0.000022014 0.000080506 -0.000099364 19 1 0.000006390 0.000003181 -0.000050219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638307 RMS 0.000207110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475853 RMS 0.000099991 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -2.44D-05 DEPred=-2.06D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.3941D+00 3.2359D-01 Trust test= 1.18D+00 RLast= 1.08D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 -1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00431 0.01583 0.01695 0.01756 Eigenvalues --- 0.02028 0.02044 0.02078 0.02114 0.02133 Eigenvalues --- 0.02167 0.03594 0.04052 0.05403 0.06356 Eigenvalues --- 0.07072 0.08545 0.10953 0.11293 0.11566 Eigenvalues --- 0.12347 0.14922 0.15124 0.16000 0.16032 Eigenvalues --- 0.16042 0.17735 0.22002 0.22701 0.22733 Eigenvalues --- 0.24626 0.26011 0.28421 0.30028 0.31793 Eigenvalues --- 0.32690 0.32852 0.33217 0.34759 0.34929 Eigenvalues --- 0.34969 0.35069 0.35402 0.36862 0.39929 Eigenvalues --- 0.42068 0.44026 0.46062 0.50117 0.64940 Eigenvalues --- 0.94602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.64323963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04475 0.12302 -0.40958 0.50899 -0.26718 Iteration 1 RMS(Cart)= 0.00198890 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00023 -0.00029 -0.00046 -0.00076 2.63808 R2 2.64286 0.00035 0.00039 0.00050 0.00088 2.64374 R3 2.05842 -0.00001 -0.00004 0.00000 -0.00004 2.05837 R4 2.05684 -0.00003 0.00001 -0.00008 -0.00007 2.05677 R5 2.65454 0.00013 0.00020 0.00031 0.00052 2.65506 R6 2.63976 -0.00019 -0.00034 -0.00040 -0.00074 2.63902 R7 2.05873 0.00005 -0.00001 0.00011 0.00010 2.05883 R8 2.64533 0.00048 0.00052 0.00065 0.00118 2.64650 R9 2.05679 0.00002 0.00005 0.00002 0.00007 2.05686 R10 3.17151 0.00028 0.00075 0.00034 0.00109 3.17260 R11 2.70759 0.00015 0.00028 -0.00011 0.00015 2.70775 R12 2.76955 -0.00039 -0.00060 -0.00027 -0.00087 2.76868 R13 3.47893 0.00020 -0.00021 0.00078 0.00059 3.47952 R14 2.66323 -0.00012 -0.00004 -0.00060 -0.00064 2.66258 R15 2.83826 0.00026 0.00026 0.00028 0.00052 2.83878 R16 2.80396 -0.00006 0.00032 -0.00040 -0.00007 2.80389 R17 2.09508 0.00005 -0.00001 0.00012 0.00012 2.09519 R18 2.09219 -0.00001 0.00009 -0.00017 -0.00008 2.09211 R19 2.09047 -0.00011 0.00011 -0.00045 -0.00034 2.09013 R20 2.10293 0.00005 -0.00077 0.00044 -0.00033 2.10260 A1 2.09795 0.00005 -0.00001 0.00009 0.00007 2.09802 A2 2.09097 0.00005 0.00041 0.00028 0.00070 2.09167 A3 2.09426 -0.00010 -0.00041 -0.00037 -0.00077 2.09349 A4 2.08846 0.00008 0.00032 0.00037 0.00068 2.08914 A5 2.09984 0.00002 -0.00010 -0.00003 -0.00011 2.09973 A6 2.09485 -0.00009 -0.00022 -0.00034 -0.00056 2.09429 A7 2.09014 0.00008 0.00034 0.00025 0.00059 2.09073 A8 2.09871 -0.00005 0.00002 -0.00009 -0.00007 2.09864 A9 2.09434 -0.00003 -0.00036 -0.00016 -0.00052 2.09382 A10 2.09262 -0.00002 0.00010 -0.00006 0.00003 2.09265 A11 2.09675 -0.00008 -0.00045 -0.00035 -0.00080 2.09594 A12 2.09380 0.00010 0.00036 0.00042 0.00077 2.09458 A13 2.08313 0.00003 -0.00019 0.00116 0.00104 2.08417 A14 1.91198 0.00000 0.00046 -0.00052 -0.00008 1.91189 A15 1.77680 -0.00008 0.00041 -0.00032 0.00024 1.77704 A16 1.80060 0.00015 0.00001 0.00047 0.00045 1.80105 A17 2.09503 -0.00002 -0.00026 0.00006 -0.00020 2.09482 A18 2.10684 0.00003 -0.00011 -0.00011 -0.00025 2.10660 A19 2.08066 -0.00001 0.00036 0.00005 0.00044 2.08110 A20 2.08204 0.00003 0.00024 0.00005 0.00028 2.08232 A21 2.09708 -0.00014 -0.00005 -0.00025 -0.00034 2.09674 A22 2.10364 0.00011 -0.00019 0.00019 0.00006 2.10370 A23 1.90079 -0.00006 -0.00005 0.00076 0.00072 1.90151 A24 1.79428 0.00006 0.00010 -0.00004 0.00006 1.79433 A25 1.91475 0.00006 0.00014 -0.00008 0.00005 1.91480 A26 1.97808 0.00001 -0.00006 -0.00018 -0.00026 1.97782 A27 1.96482 0.00000 -0.00006 0.00001 -0.00004 1.96478 A28 1.90308 -0.00005 -0.00005 -0.00045 -0.00050 1.90258 A29 1.98215 0.00004 -0.00083 -0.00005 -0.00078 1.98136 A30 1.87093 0.00002 -0.00023 0.00037 0.00010 1.87102 A31 1.89530 -0.00001 -0.00016 0.00013 -0.00006 1.89524 A32 1.96109 -0.00001 0.00009 0.00027 0.00033 1.96142 A33 1.91812 -0.00003 0.00003 -0.00007 -0.00008 1.91804 A34 1.82877 -0.00001 0.00126 -0.00067 0.00060 1.82937 D1 -3.13725 0.00000 0.00009 -0.00004 0.00006 -3.13719 D2 -0.00457 0.00001 0.00011 0.00021 0.00032 -0.00425 D3 0.00266 0.00000 0.00025 0.00005 0.00030 0.00296 D4 3.13534 0.00001 0.00027 0.00029 0.00056 3.13590 D5 -0.01144 0.00001 -0.00027 0.00032 0.00005 -0.01139 D6 3.13605 0.00001 -0.00039 0.00033 -0.00006 3.13599 D7 3.13184 0.00000 -0.00043 0.00024 -0.00019 3.13165 D8 -0.00386 0.00000 -0.00055 0.00025 -0.00030 -0.00415 D9 0.01810 -0.00002 0.00017 -0.00069 -0.00053 0.01758 D10 -3.09236 -0.00002 -0.00001 -0.00047 -0.00047 -3.09284 D11 -3.13243 -0.00001 0.00018 -0.00044 -0.00026 -3.13269 D12 0.04028 -0.00001 0.00001 -0.00022 -0.00021 0.04008 D13 -3.12585 -0.00001 0.00026 -0.00017 0.00009 -3.12576 D14 0.00986 0.00000 0.00038 -0.00019 0.00019 0.01005 D15 0.01372 -0.00001 0.00015 -0.00036 -0.00021 0.01350 D16 -3.13376 -0.00001 0.00027 -0.00038 -0.00011 -3.13387 D17 -0.00003 -0.00001 0.00013 -0.00012 0.00000 -0.00003 D18 -3.10226 -0.00001 0.00040 -0.00013 0.00026 -3.10200 D19 3.13953 -0.00001 0.00001 -0.00031 -0.00030 3.13923 D20 0.03730 -0.00001 0.00028 -0.00032 -0.00004 0.03726 D21 1.42559 0.00009 0.00228 0.00400 0.00630 1.43189 D22 -0.47213 -0.00003 0.00193 0.00380 0.00572 -0.46641 D23 1.10740 -0.00003 -0.00145 -0.00309 -0.00450 1.10290 D24 -3.07302 -0.00002 -0.00150 -0.00296 -0.00444 -3.07745 D25 -1.05024 -0.00002 -0.00144 -0.00354 -0.00496 -1.05520 D26 -0.41006 0.00003 -0.00182 -0.00263 -0.00446 -0.41452 D27 -2.58678 0.00000 -0.00120 -0.00321 -0.00442 -2.59120 D28 1.72946 0.00001 -0.00248 -0.00267 -0.00513 1.72432 D29 -2.39231 0.00001 -0.00246 -0.00212 -0.00460 -2.39691 D30 1.71416 -0.00002 -0.00185 -0.00269 -0.00456 1.70960 D31 -0.25279 -0.00001 -0.00313 -0.00215 -0.00527 -0.25806 D32 -0.01580 0.00003 -0.00028 0.00064 0.00037 -0.01543 D33 3.09455 0.00002 -0.00011 0.00042 0.00031 3.09486 D34 3.08702 0.00003 -0.00056 0.00064 0.00009 3.08711 D35 -0.08582 0.00002 -0.00039 0.00042 0.00003 -0.08578 D36 2.26390 0.00001 -0.00029 0.00055 0.00026 2.26416 D37 0.27842 -0.00003 -0.00035 0.00023 -0.00011 0.27831 D38 -1.89173 0.00004 -0.00019 0.00098 0.00080 -1.89093 D39 -0.83865 0.00001 -0.00001 0.00055 0.00053 -0.83812 D40 -2.82413 -0.00003 -0.00007 0.00023 0.00016 -2.82396 D41 1.28890 0.00004 0.00010 0.00098 0.00108 1.28998 D42 -2.46793 -0.00001 0.00142 0.00060 0.00204 -2.46588 D43 -0.34059 0.00004 0.00056 0.00125 0.00183 -0.33876 D44 1.68838 0.00000 0.00220 0.00053 0.00272 1.69110 D45 0.70518 0.00000 0.00124 0.00082 0.00209 0.70727 D46 2.83252 0.00005 0.00038 0.00147 0.00187 2.83439 D47 -1.42170 0.00001 0.00202 0.00075 0.00277 -1.41893 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.012183 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-1.824843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011368 -1.119608 0.174788 2 6 0 -1.697111 -1.587948 0.127494 3 6 0 -2.216020 1.156643 -0.028648 4 6 0 -3.273308 0.252041 0.089994 5 1 0 -3.834909 -1.825193 0.276688 6 1 0 -1.503072 -2.657080 0.190033 7 1 0 -2.421227 2.225412 -0.079637 8 1 0 -4.299070 0.614688 0.121818 9 8 0 1.214343 1.321912 0.851035 10 16 0 1.993771 -0.163366 0.780059 11 8 0 3.115693 -0.083743 -0.158845 12 6 0 -0.894870 0.694794 -0.079364 13 6 0 -0.627930 -0.686958 -0.010649 14 6 0 0.252907 1.660926 -0.155865 15 1 0 -0.028631 2.699126 0.112747 16 1 0 0.739389 1.665033 -1.150340 17 6 0 0.762508 -1.192562 -0.122752 18 1 0 0.865337 -2.228510 0.250858 19 1 0 1.061090 -1.245254 -1.193293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396013 0.000000 3 C 2.419769 2.797575 0.000000 4 C 1.399008 2.423090 1.396509 0.000000 5 H 1.089245 2.156090 3.406667 2.159897 0.000000 6 H 2.153836 1.088396 3.885949 3.406865 2.477298 7 H 3.406194 3.887025 1.089485 2.156156 4.304982 8 H 2.160732 3.409080 2.157649 1.088445 2.488464 9 O 4.926963 4.179398 3.545215 4.675770 5.977382 10 S 5.131488 4.009723 4.485395 5.328309 6.081822 11 O 6.222958 5.050515 5.475644 6.402656 7.178664 12 C 2.799323 2.428434 1.400469 2.425217 3.888565 13 C 2.429476 1.404997 2.433355 2.808892 3.415093 14 C 4.300720 3.799743 2.523111 3.805207 5.389840 15 H 4.845957 4.600332 2.680284 4.064071 5.914736 16 H 4.855756 4.260431 3.201733 4.431333 5.928094 17 C 3.786291 2.503733 3.794635 4.291848 4.657899 18 H 4.032901 2.644178 4.586082 4.827773 4.717589 19 H 4.297947 3.077270 4.226696 4.761904 5.144705 6 7 8 9 10 6 H 0.000000 7 H 4.975385 0.000000 8 H 4.304268 2.482198 0.000000 9 O 4.863502 3.860030 5.606215 0.000000 10 S 4.335280 5.092891 6.374832 1.678868 0.000000 11 O 5.298752 5.999663 7.452871 2.571159 1.465125 12 C 3.417242 2.161610 3.411080 2.389079 3.133575 13 C 2.165070 3.420902 3.897319 2.858676 2.787952 14 C 4.674215 2.734127 4.678912 1.432877 2.689721 15 H 5.555979 2.446617 4.752012 1.996690 3.567811 16 H 5.050336 3.383773 5.301667 2.085381 2.939890 17 C 2.715788 4.671250 5.380106 2.734045 1.841282 18 H 2.407641 5.545101 5.896738 3.617667 2.412102 19 H 3.237557 5.041060 5.824107 3.285287 2.436082 11 12 13 14 15 11 O 0.000000 12 C 4.086203 0.000000 13 C 3.794804 1.408977 0.000000 14 C 3.352524 1.502217 2.511876 0.000000 15 H 4.207719 2.191946 3.440923 1.108727 0.000000 16 H 3.112571 2.181549 2.949630 1.107096 1.804049 17 C 2.601588 2.512150 1.483752 2.898824 3.978266 18 H 3.135599 3.428277 2.162086 3.958308 5.009975 19 H 2.576933 2.971600 2.136149 3.189875 4.295506 16 17 18 19 16 H 0.000000 17 C 3.036827 0.000000 18 H 4.139915 1.106050 0.000000 19 H 2.928329 1.112648 1.758034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998420 -0.930684 -0.162105 2 6 0 1.724877 -1.489600 -0.041477 3 6 0 2.059782 1.284319 0.098666 4 6 0 3.168782 0.455796 -0.085467 5 1 0 3.861760 -1.576997 -0.315007 6 1 0 1.602383 -2.569590 -0.098249 7 1 0 2.192754 2.364738 0.143260 8 1 0 4.163263 0.889137 -0.174551 9 8 0 -1.418950 1.210940 -0.580741 10 16 0 -2.087747 -0.325163 -0.472597 11 8 0 -3.156218 -0.325053 0.529880 12 6 0 0.779120 0.731394 0.223141 13 6 0 0.605412 -0.665532 0.162792 14 6 0 -0.426720 1.615034 0.370744 15 1 0 -0.234116 2.670648 0.091712 16 1 0 -0.853887 1.584066 1.391641 17 6 0 -0.737654 -1.267008 0.352323 18 1 0 -0.789638 -2.307178 -0.020089 19 1 0 -0.969335 -1.341618 1.438022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252073 0.6886188 0.5673422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1027810507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000008 0.000076 Ang= -0.01 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) = -0.789669106612E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203956 -0.000231759 0.000010392 2 6 -0.000268163 -0.000065256 0.000022727 3 6 -0.000224089 -0.000040296 0.000028272 4 6 0.000059039 0.000282681 -0.000039283 5 1 -0.000025056 0.000017550 -0.000008057 6 1 0.000037366 0.000017262 -0.000013204 7 1 0.000025809 0.000018100 -0.000003772 8 1 -0.000011414 -0.000030188 0.000015937 9 8 -0.000122288 0.000035436 -0.000000311 10 16 0.000182745 -0.000022759 -0.000120663 11 8 -0.000013438 0.000017857 0.000094287 12 6 0.000059226 -0.000184480 0.000033812 13 6 0.000185168 0.000234825 -0.000039824 14 6 0.000119929 -0.000051033 -0.000011642 15 1 -0.000011779 0.000022227 -0.000021770 16 1 -0.000029681 0.000014688 0.000001234 17 6 -0.000200453 -0.000017912 0.000252556 18 1 -0.000008033 0.000023905 -0.000093347 19 1 0.000041156 -0.000040848 -0.000107344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282681 RMS 0.000108132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182333 RMS 0.000046076 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.30D-06 DEPred=-1.82D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 3.3941D+00 5.3760D-02 Trust test= 1.26D+00 RLast= 1.79D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00535 0.01577 0.01721 0.01750 Eigenvalues --- 0.02027 0.02049 0.02081 0.02124 0.02133 Eigenvalues --- 0.02165 0.03624 0.04148 0.05508 0.06451 Eigenvalues --- 0.06744 0.08552 0.10967 0.11188 0.11433 Eigenvalues --- 0.11903 0.12518 0.15359 0.16000 0.16031 Eigenvalues --- 0.16080 0.17665 0.22002 0.22327 0.22833 Eigenvalues --- 0.24542 0.25308 0.26419 0.29995 0.31945 Eigenvalues --- 0.32403 0.32773 0.33195 0.34231 0.34848 Eigenvalues --- 0.34942 0.35019 0.35111 0.35770 0.37269 Eigenvalues --- 0.42459 0.44193 0.46315 0.48336 0.65084 Eigenvalues --- 0.95186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.92425819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51979 -0.30536 -0.39483 0.28108 -0.10069 Iteration 1 RMS(Cart)= 0.00302891 RMS(Int)= 0.00003754 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00003720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 -0.00014 -0.00031 -0.00032 -0.00063 2.63745 R2 2.64374 0.00018 0.00054 0.00025 0.00081 2.64455 R3 2.05837 0.00001 0.00002 -0.00002 0.00000 2.05838 R4 2.05677 -0.00001 -0.00003 -0.00003 -0.00006 2.05671 R5 2.65506 0.00013 0.00037 0.00018 0.00054 2.65560 R6 2.63902 -0.00012 -0.00035 -0.00025 -0.00059 2.63843 R7 2.05883 0.00001 0.00005 0.00001 0.00006 2.05889 R8 2.64650 0.00012 0.00021 0.00040 0.00060 2.64711 R9 2.05686 0.00000 0.00005 -0.00004 0.00001 2.05687 R10 3.17260 0.00006 0.00057 0.00013 0.00070 3.17330 R11 2.70775 -0.00004 -0.00007 -0.00016 -0.00020 2.70755 R12 2.76868 -0.00007 -0.00031 -0.00018 -0.00049 2.76819 R13 3.47952 0.00007 0.00048 0.00000 0.00046 3.47998 R14 2.66258 -0.00014 -0.00040 -0.00025 -0.00066 2.66192 R15 2.83878 0.00002 0.00009 0.00005 0.00016 2.83894 R16 2.80389 -0.00007 -0.00010 -0.00009 -0.00021 2.80368 R17 2.09519 0.00002 0.00008 -0.00005 0.00003 2.09522 R18 2.09211 -0.00001 -0.00019 0.00005 -0.00014 2.09197 R19 2.09013 -0.00005 -0.00039 0.00002 -0.00038 2.08975 R20 2.10260 0.00012 0.00021 0.00007 0.00028 2.10288 A1 2.09802 0.00001 0.00003 0.00011 0.00014 2.09816 A2 2.09167 0.00003 0.00034 0.00012 0.00047 2.09214 A3 2.09349 -0.00003 -0.00037 -0.00023 -0.00061 2.09288 A4 2.08914 0.00004 0.00037 0.00027 0.00064 2.08978 A5 2.09973 0.00000 -0.00019 -0.00002 -0.00023 2.09950 A6 2.09429 -0.00004 -0.00018 -0.00025 -0.00042 2.09387 A7 2.09073 0.00004 0.00037 0.00021 0.00059 2.09132 A8 2.09864 -0.00002 -0.00008 -0.00016 -0.00026 2.09838 A9 2.09382 -0.00002 -0.00029 -0.00005 -0.00033 2.09349 A10 2.09265 -0.00001 0.00004 0.00000 0.00004 2.09269 A11 2.09594 -0.00003 -0.00041 -0.00019 -0.00060 2.09534 A12 2.09458 0.00004 0.00037 0.00019 0.00056 2.09514 A13 2.08417 0.00003 0.00042 -0.00044 -0.00011 2.08406 A14 1.91189 0.00001 -0.00076 0.00115 0.00043 1.91232 A15 1.77704 -0.00008 -0.00016 -0.00042 -0.00079 1.77625 A16 1.80105 0.00012 0.00070 -0.00011 0.00063 1.80167 A17 2.09482 0.00003 0.00005 0.00015 0.00020 2.09503 A18 2.10660 -0.00001 0.00013 0.00043 0.00063 2.10722 A19 2.08110 -0.00002 -0.00018 -0.00057 -0.00083 2.08026 A20 2.08232 -0.00001 0.00015 -0.00007 0.00011 2.08243 A21 2.09674 -0.00005 0.00016 0.00010 0.00035 2.09709 A22 2.10370 0.00006 -0.00032 -0.00002 -0.00045 2.10324 A23 1.90151 -0.00002 -0.00018 -0.00056 -0.00078 1.90073 A24 1.79433 0.00001 0.00039 -0.00007 0.00034 1.79467 A25 1.91480 0.00003 0.00038 0.00026 0.00065 1.91545 A26 1.97782 -0.00002 -0.00017 0.00024 0.00010 1.97792 A27 1.96478 0.00001 -0.00004 0.00013 0.00008 1.96486 A28 1.90258 -0.00001 -0.00032 -0.00002 -0.00034 1.90224 A29 1.98136 0.00002 -0.00070 -0.00008 -0.00094 1.98043 A30 1.87102 0.00003 0.00058 0.00012 0.00078 1.87180 A31 1.89524 0.00000 0.00007 -0.00011 -0.00001 1.89524 A32 1.96142 0.00000 0.00031 0.00022 0.00060 1.96202 A33 1.91804 0.00000 0.00002 0.00009 0.00015 1.91819 A34 1.82937 -0.00004 -0.00029 -0.00026 -0.00057 1.82880 D1 -3.13719 0.00000 0.00018 -0.00008 0.00010 -3.13709 D2 -0.00425 0.00000 0.00012 -0.00011 0.00001 -0.00424 D3 0.00296 0.00000 0.00017 -0.00005 0.00012 0.00308 D4 3.13590 0.00000 0.00011 -0.00008 0.00003 3.13593 D5 -0.01139 0.00001 0.00014 0.00016 0.00029 -0.01110 D6 3.13599 0.00001 0.00011 0.00028 0.00039 3.13638 D7 3.13165 0.00001 0.00014 0.00013 0.00027 3.13192 D8 -0.00415 0.00001 0.00011 0.00025 0.00037 -0.00379 D9 0.01758 -0.00001 -0.00041 -0.00008 -0.00049 0.01709 D10 -3.09284 0.00000 -0.00030 -0.00019 -0.00050 -3.09334 D11 -3.13269 -0.00001 -0.00047 -0.00011 -0.00058 -3.13327 D12 0.04008 -0.00001 -0.00036 -0.00022 -0.00059 0.03949 D13 -3.12576 -0.00001 -0.00009 -0.00010 -0.00019 -3.12595 D14 0.01005 -0.00001 -0.00006 -0.00023 -0.00029 0.00976 D15 0.01350 0.00000 -0.00009 -0.00002 -0.00010 0.01340 D16 -3.13387 0.00000 -0.00006 -0.00014 -0.00021 -3.13408 D17 -0.00003 -0.00001 -0.00021 -0.00018 -0.00038 -0.00041 D18 -3.10200 -0.00002 -0.00003 -0.00029 -0.00030 -3.10230 D19 3.13923 0.00000 -0.00021 -0.00009 -0.00030 3.13893 D20 0.03726 -0.00001 -0.00002 -0.00020 -0.00022 0.03705 D21 1.43189 0.00007 0.00429 -0.00071 0.00356 1.43545 D22 -0.46641 -0.00003 0.00385 -0.00080 0.00306 -0.46335 D23 1.10290 0.00004 -0.00110 0.00191 0.00075 1.10366 D24 -3.07745 0.00002 -0.00117 0.00189 0.00069 -3.07677 D25 -1.05520 0.00002 -0.00118 0.00194 0.00075 -1.05445 D26 -0.41452 0.00002 -0.00471 -0.00032 -0.00502 -0.41954 D27 -2.59120 -0.00001 -0.00512 -0.00064 -0.00574 -2.59694 D28 1.72432 0.00003 -0.00510 -0.00035 -0.00547 1.71886 D29 -2.39691 0.00000 -0.00405 -0.00138 -0.00542 -2.40233 D30 1.70960 -0.00003 -0.00447 -0.00170 -0.00614 1.70346 D31 -0.25806 0.00001 -0.00445 -0.00140 -0.00586 -0.26393 D32 -0.01543 0.00001 0.00045 0.00023 0.00067 -0.01476 D33 3.09486 0.00001 0.00036 0.00034 0.00070 3.09556 D34 3.08711 0.00002 0.00027 0.00036 0.00063 3.08774 D35 -0.08578 0.00001 0.00018 0.00047 0.00065 -0.08513 D36 2.26416 -0.00001 -0.00177 -0.00151 -0.00327 2.26089 D37 0.27831 -0.00001 -0.00204 -0.00121 -0.00325 0.27506 D38 -1.89093 0.00002 -0.00145 -0.00149 -0.00294 -1.89387 D39 -0.83812 -0.00002 -0.00159 -0.00164 -0.00321 -0.84133 D40 -2.82396 -0.00002 -0.00186 -0.00134 -0.00320 -2.82716 D41 1.28998 0.00001 -0.00126 -0.00161 -0.00288 1.28710 D42 -2.46588 -0.00001 0.00312 0.00069 0.00379 -2.46209 D43 -0.33876 0.00004 0.00365 0.00096 0.00458 -0.33418 D44 1.69110 -0.00001 0.00350 0.00082 0.00434 1.69544 D45 0.70727 0.00000 0.00322 0.00058 0.00377 0.71104 D46 2.83439 0.00005 0.00375 0.00085 0.00456 2.83895 D47 -1.41893 0.00000 0.00360 0.00071 0.00432 -1.41461 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017044 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-6.685082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011194 -1.119827 0.175907 2 6 0 -1.697307 -1.588088 0.127353 3 6 0 -2.216638 1.156800 -0.027941 4 6 0 -3.273433 0.252239 0.091704 5 1 0 -3.835002 -1.825027 0.278345 6 1 0 -1.502574 -2.657096 0.189285 7 1 0 -2.421428 2.225693 -0.078667 8 1 0 -4.299403 0.614182 0.124958 9 8 0 1.212758 1.322347 0.850763 10 16 0 1.991576 -0.163844 0.783542 11 8 0 3.117877 -0.085753 -0.149826 12 6 0 -0.895298 0.694696 -0.080167 13 6 0 -0.628203 -0.686670 -0.011500 14 6 0 0.253164 1.660028 -0.158192 15 1 0 -0.027929 2.699150 0.107377 16 1 0 0.740387 1.661499 -1.152228 17 6 0 0.762362 -1.191431 -0.124373 18 1 0 0.865704 -2.228730 0.244729 19 1 0 1.062106 -1.239815 -1.194946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.419897 2.797898 0.000000 4 C 1.399437 2.423272 1.396196 0.000000 5 H 1.089247 2.156079 3.406495 2.159914 0.000000 6 H 2.153906 1.088364 3.886243 3.407300 2.478001 7 H 3.406631 3.887379 1.089515 2.156261 4.305111 8 H 2.160755 3.408944 2.157712 1.088450 2.487757 9 O 4.925588 4.178808 3.544049 4.674100 5.976078 10 S 5.129409 4.008356 4.484605 5.326546 6.079784 11 O 6.224221 5.051717 5.478673 6.404797 7.179898 12 C 2.799122 2.428453 1.400789 2.425044 3.888366 13 C 2.429279 1.405282 2.433471 2.808816 3.415176 14 C 4.300610 3.799490 2.523911 3.805418 5.389737 15 H 4.846560 4.600829 2.680970 4.064593 5.915337 16 H 4.855314 4.259048 3.203551 4.432170 5.927612 17 C 3.786162 2.504131 3.794460 4.291679 4.658259 18 H 4.032957 2.644470 4.586610 4.828154 4.718129 19 H 4.299467 3.079632 4.225617 4.762205 5.147303 6 7 8 9 10 6 H 0.000000 7 H 4.975713 0.000000 8 H 4.304376 2.482986 0.000000 9 O 4.862772 3.858391 5.604659 0.000000 10 S 4.333421 5.091945 6.373027 1.679239 0.000000 11 O 5.298620 6.002645 7.455298 2.571654 1.464864 12 C 3.417001 2.161719 3.411230 2.388404 3.133229 13 C 2.165045 3.420823 3.897249 2.858109 2.787236 14 C 4.673427 2.734912 4.679725 1.432773 2.689879 15 H 5.556137 2.446959 4.753198 1.996875 3.568240 16 H 5.047850 3.386432 5.303542 2.085696 2.940163 17 C 2.715970 4.670689 5.379950 2.733647 1.841525 18 H 2.407345 5.545421 5.897018 3.619098 2.412812 19 H 3.240736 5.038932 5.824537 3.282118 2.436400 11 12 13 14 15 11 O 0.000000 12 C 4.088952 0.000000 13 C 3.796492 1.408626 0.000000 14 C 3.354759 1.502304 2.511039 0.000000 15 H 4.209268 2.192108 3.440674 1.108745 0.000000 16 H 3.116113 2.181625 2.947574 1.107021 1.803783 17 C 2.602235 2.511426 1.483642 2.896764 3.976794 18 H 3.133738 3.428279 2.162257 3.957270 5.010134 19 H 2.578824 2.969258 2.136272 3.184076 4.289484 16 17 18 19 16 H 0.000000 17 C 3.032520 0.000000 18 H 4.135344 1.105850 0.000000 19 H 2.919410 1.112796 1.757609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997509 -0.931622 -0.163388 2 6 0 1.724326 -1.490045 -0.040535 3 6 0 2.060395 1.284171 0.097348 4 6 0 3.168516 0.455283 -0.088054 5 1 0 3.860795 -1.577825 -0.317070 6 1 0 1.600849 -2.569952 -0.096123 7 1 0 2.193239 2.364669 0.141163 8 1 0 4.163231 0.887637 -0.179350 9 8 0 -1.417753 1.211762 -0.579060 10 16 0 -2.086443 -0.324983 -0.473651 11 8 0 -3.158902 -0.325988 0.524176 12 6 0 0.779577 0.731368 0.224331 13 6 0 0.605288 -0.665163 0.164744 14 6 0 -0.426479 1.614544 0.373821 15 1 0 -0.234089 2.670873 0.097289 16 1 0 -0.853635 1.581448 1.394574 17 6 0 -0.737964 -1.265371 0.356102 18 1 0 -0.790596 -2.307073 -0.011307 19 1 0 -0.970481 -1.335236 1.442090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255264 0.6886428 0.5673844 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1049125563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000066 0.000091 Ang= 0.01 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) = -0.789676200237E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045843 -0.000027019 0.000004139 2 6 -0.000087694 -0.000020059 0.000007541 3 6 -0.000000275 -0.000012073 0.000002870 4 6 0.000020186 0.000038892 -0.000004942 5 1 -0.000007210 -0.000002209 -0.000006277 6 1 0.000007873 0.000000937 0.000000559 7 1 0.000011071 -0.000010619 -0.000001049 8 1 0.000005179 -0.000003145 0.000005418 9 8 0.000034048 -0.000011254 -0.000016048 10 16 -0.000035245 -0.000016641 0.000037295 11 8 0.000061786 0.000026556 -0.000036178 12 6 -0.000047089 0.000013690 -0.000014169 13 6 0.000090890 0.000033458 -0.000033226 14 6 -0.000043492 0.000003762 0.000021679 15 1 -0.000005249 0.000005241 -0.000002352 16 1 0.000001075 -0.000001357 0.000001308 17 6 -0.000075307 0.000032791 0.000094733 18 1 0.000001137 -0.000016858 -0.000022733 19 1 0.000022473 -0.000034094 -0.000038566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094733 RMS 0.000032187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071973 RMS 0.000015114 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -7.09D-07 DEPred=-6.69D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.99D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00538 0.01544 0.01719 0.01748 Eigenvalues --- 0.02019 0.02044 0.02084 0.02119 0.02134 Eigenvalues --- 0.02166 0.03597 0.03957 0.05431 0.06424 Eigenvalues --- 0.07036 0.08595 0.10199 0.11105 0.11294 Eigenvalues --- 0.11581 0.12451 0.15310 0.16000 0.16020 Eigenvalues --- 0.16088 0.17637 0.21994 0.22074 0.22746 Eigenvalues --- 0.24292 0.24716 0.26144 0.29984 0.30691 Eigenvalues --- 0.32488 0.32755 0.33173 0.33584 0.34837 Eigenvalues --- 0.34946 0.35000 0.35116 0.35890 0.37031 Eigenvalues --- 0.42325 0.44578 0.46417 0.49073 0.65594 Eigenvalues --- 0.95860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.33490394D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80115 0.39301 -0.17603 -0.08105 0.06291 Iteration 1 RMS(Cart)= 0.00230271 RMS(Int)= 0.00002294 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00002274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 -0.00004 -0.00003 -0.00015 -0.00019 2.63726 R2 2.64455 0.00002 0.00008 0.00005 0.00012 2.64467 R3 2.05838 0.00001 0.00001 0.00001 0.00001 2.05839 R4 2.05671 0.00000 -0.00002 0.00002 0.00000 2.05671 R5 2.65560 0.00005 0.00008 0.00020 0.00029 2.65589 R6 2.63843 -0.00003 -0.00003 -0.00015 -0.00018 2.63824 R7 2.05889 -0.00001 0.00003 -0.00004 -0.00002 2.05887 R8 2.64711 -0.00004 0.00010 -0.00004 0.00007 2.64718 R9 2.05687 -0.00001 0.00002 -0.00004 -0.00002 2.05685 R10 3.17330 0.00000 0.00008 -0.00015 -0.00007 3.17323 R11 2.70755 0.00002 0.00007 -0.00011 -0.00006 2.70749 R12 2.76819 0.00007 0.00009 0.00000 0.00009 2.76829 R13 3.47998 0.00002 -0.00005 -0.00008 -0.00011 3.47986 R14 2.66192 0.00000 -0.00005 -0.00008 -0.00012 2.66180 R15 2.83894 -0.00002 0.00010 -0.00012 -0.00003 2.83891 R16 2.80368 -0.00002 0.00003 0.00000 0.00004 2.80372 R17 2.09522 0.00001 0.00004 0.00002 0.00006 2.09528 R18 2.09197 0.00000 -0.00001 0.00003 0.00002 2.09199 R19 2.08975 0.00001 -0.00003 0.00006 0.00003 2.08978 R20 2.10288 0.00004 0.00014 0.00010 0.00024 2.10312 A1 2.09816 0.00000 -0.00002 0.00000 -0.00003 2.09813 A2 2.09214 0.00000 0.00005 0.00005 0.00010 2.09224 A3 2.09288 0.00000 -0.00003 -0.00005 -0.00007 2.09281 A4 2.08978 0.00001 -0.00002 0.00007 0.00005 2.08983 A5 2.09950 0.00000 0.00007 0.00001 0.00010 2.09960 A6 2.09387 -0.00001 -0.00006 -0.00008 -0.00015 2.09372 A7 2.09132 0.00001 -0.00001 0.00008 0.00006 2.09138 A8 2.09838 0.00000 0.00008 0.00000 0.00008 2.09846 A9 2.09349 -0.00001 -0.00006 -0.00008 -0.00014 2.09334 A10 2.09269 0.00001 -0.00005 0.00002 -0.00003 2.09266 A11 2.09534 -0.00001 -0.00003 -0.00004 -0.00007 2.09528 A12 2.09514 0.00000 0.00008 0.00002 0.00010 2.09524 A13 2.08406 0.00002 -0.00023 0.00028 0.00012 2.08418 A14 1.91232 -0.00001 -0.00047 0.00014 -0.00035 1.91197 A15 1.77625 -0.00001 0.00016 0.00001 0.00030 1.77655 A16 1.80167 0.00003 0.00024 0.00012 0.00034 1.80201 A17 2.09503 0.00002 -0.00004 0.00007 0.00003 2.09506 A18 2.10722 -0.00001 -0.00038 -0.00011 -0.00053 2.10670 A19 2.08026 -0.00001 0.00042 0.00004 0.00051 2.08077 A20 2.08243 -0.00002 -0.00004 -0.00010 -0.00014 2.08228 A21 2.09709 0.00000 -0.00056 -0.00003 -0.00064 2.09645 A22 2.10324 0.00002 0.00059 0.00013 0.00079 2.10403 A23 1.90073 0.00000 0.00022 0.00020 0.00044 1.90117 A24 1.79467 0.00001 0.00007 -0.00003 0.00003 1.79470 A25 1.91545 -0.00001 0.00005 -0.00011 -0.00007 1.91538 A26 1.97792 0.00000 -0.00016 0.00002 -0.00016 1.97776 A27 1.96486 0.00000 -0.00004 -0.00011 -0.00014 1.96472 A28 1.90224 0.00000 -0.00011 0.00004 -0.00007 1.90217 A29 1.98043 0.00000 0.00074 0.00008 0.00092 1.98135 A30 1.87180 0.00001 -0.00002 0.00001 -0.00006 1.87175 A31 1.89524 0.00000 -0.00025 0.00007 -0.00020 1.89504 A32 1.96202 0.00001 -0.00028 0.00001 -0.00029 1.96173 A33 1.91819 0.00000 -0.00027 0.00010 -0.00020 1.91799 A34 1.82880 -0.00002 0.00001 -0.00029 -0.00027 1.82853 D1 -3.13709 0.00000 0.00003 -0.00009 -0.00006 -3.13715 D2 -0.00424 0.00000 0.00007 -0.00013 -0.00006 -0.00429 D3 0.00308 0.00000 0.00002 -0.00012 -0.00010 0.00298 D4 3.13593 0.00000 0.00007 -0.00016 -0.00009 3.13583 D5 -0.01110 0.00000 0.00010 0.00005 0.00016 -0.01094 D6 3.13638 0.00000 0.00006 0.00012 0.00019 3.13657 D7 3.13192 0.00000 0.00011 0.00009 0.00020 3.13212 D8 -0.00379 0.00000 0.00007 0.00016 0.00023 -0.00356 D9 0.01709 0.00000 -0.00024 0.00014 -0.00011 0.01698 D10 -3.09334 -0.00001 -0.00010 -0.00012 -0.00022 -3.09356 D11 -3.13327 0.00000 -0.00019 0.00010 -0.00010 -3.13337 D12 0.03949 0.00000 -0.00005 -0.00016 -0.00021 0.03928 D13 -3.12595 0.00000 -0.00007 -0.00004 -0.00011 -3.12606 D14 0.00976 0.00000 -0.00003 -0.00011 -0.00014 0.00962 D15 0.01340 0.00000 -0.00010 0.00001 -0.00010 0.01330 D16 -3.13408 0.00000 -0.00006 -0.00006 -0.00013 -3.13420 D17 -0.00041 0.00000 -0.00007 0.00000 -0.00007 -0.00048 D18 -3.10230 0.00000 -0.00028 0.00003 -0.00026 -3.10255 D19 3.13893 0.00000 -0.00010 0.00005 -0.00005 3.13888 D20 0.03705 0.00000 -0.00032 0.00008 -0.00024 0.03680 D21 1.43545 0.00003 -0.00301 0.00049 -0.00250 1.43294 D22 -0.46335 0.00000 -0.00318 0.00031 -0.00289 -0.46624 D23 1.10366 -0.00001 0.00042 -0.00055 -0.00011 1.10355 D24 -3.07677 0.00000 0.00037 -0.00046 -0.00007 -3.07684 D25 -1.05445 0.00000 0.00030 -0.00048 -0.00017 -1.05463 D26 -0.41954 0.00001 0.00450 0.00015 0.00465 -0.41489 D27 -2.59694 0.00000 0.00435 0.00008 0.00444 -2.59250 D28 1.71886 0.00002 0.00447 0.00038 0.00487 1.72373 D29 -2.40233 0.00002 0.00487 -0.00004 0.00481 -2.39752 D30 1.70346 0.00000 0.00472 -0.00011 0.00460 1.70806 D31 -0.26393 0.00002 0.00484 0.00019 0.00504 -0.25889 D32 -0.01476 0.00000 0.00024 -0.00008 0.00017 -0.01459 D33 3.09556 0.00001 0.00007 0.00018 0.00025 3.09581 D34 3.08774 0.00000 0.00043 -0.00011 0.00033 3.08807 D35 -0.08513 0.00000 0.00027 0.00015 0.00042 -0.08471 D36 2.26089 0.00001 0.00172 0.00035 0.00206 2.26295 D37 0.27506 0.00000 0.00158 0.00026 0.00184 0.27690 D38 -1.89387 0.00000 0.00190 0.00027 0.00218 -1.89169 D39 -0.84133 0.00001 0.00151 0.00038 0.00188 -0.83945 D40 -2.82716 0.00000 0.00138 0.00028 0.00166 -2.82550 D41 1.28710 0.00000 0.00170 0.00030 0.00200 1.28910 D42 -2.46209 -0.00001 -0.00365 -0.00013 -0.00376 -2.46586 D43 -0.33418 0.00001 -0.00333 -0.00005 -0.00337 -0.33755 D44 1.69544 -0.00001 -0.00365 -0.00035 -0.00401 1.69143 D45 0.71104 -0.00001 -0.00350 -0.00039 -0.00386 0.70718 D46 2.83895 0.00001 -0.00317 -0.00031 -0.00346 2.83549 D47 -1.41461 -0.00001 -0.00349 -0.00061 -0.00410 -1.41871 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012111 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.782619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011174 -1.119803 0.174706 2 6 0 -1.697359 -1.588049 0.126985 3 6 0 -2.216403 1.156798 -0.027965 4 6 0 -3.273286 0.252368 0.090761 5 1 0 -3.835156 -1.824939 0.276249 6 1 0 -1.502647 -2.657071 0.188757 7 1 0 -2.420995 2.225724 -0.078597 8 1 0 -4.299266 0.614298 0.123543 9 8 0 1.213830 1.322221 0.850690 10 16 0 1.993604 -0.163308 0.780872 11 8 0 3.116758 -0.083757 -0.156235 12 6 0 -0.894997 0.694683 -0.079430 13 6 0 -0.627926 -0.686626 -0.010839 14 6 0 0.252984 1.660613 -0.156790 15 1 0 -0.028572 2.699210 0.110471 16 1 0 0.739272 1.663854 -1.151291 17 6 0 0.762388 -1.192413 -0.122478 18 1 0 0.865007 -2.228630 0.249892 19 1 0 1.061459 -1.244821 -1.193180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395580 0.000000 3 C 2.419845 2.797785 0.000000 4 C 1.399500 2.423219 1.396099 0.000000 5 H 1.089255 2.156056 3.406416 2.159933 0.000000 6 H 2.153845 1.088365 3.886132 3.407287 2.478044 7 H 3.406615 3.887259 1.089506 2.156205 4.305072 8 H 2.160764 3.408851 2.157679 1.088441 2.487689 9 O 4.926570 4.179526 3.544841 4.675071 5.977195 10 S 5.131289 4.010070 4.485650 5.328149 6.081949 11 O 6.223702 5.051616 5.477047 6.403644 7.179685 12 C 2.799134 2.428427 1.400826 2.425050 3.888386 13 C 2.429391 1.405434 2.433468 2.808908 3.415334 14 C 4.300620 3.799759 2.523549 3.805130 5.389758 15 H 4.846122 4.600621 2.680448 4.063938 5.914854 16 H 4.855189 4.259816 3.202341 4.431209 5.927474 17 C 3.785942 2.503819 3.794855 4.291797 4.657948 18 H 4.032361 2.644082 4.586221 4.827644 4.717541 19 H 4.298032 3.077615 4.227278 4.762362 5.145153 6 7 8 9 10 6 H 0.000000 7 H 4.975594 0.000000 8 H 4.304322 2.483034 0.000000 9 O 4.863350 3.858995 5.605722 0.000000 10 S 4.335115 5.092627 6.374713 1.679202 0.000000 11 O 5.299044 6.000537 7.454058 2.571344 1.464914 12 C 3.416931 2.161657 3.411262 2.388739 3.133733 13 C 2.165094 3.420741 3.897332 2.858280 2.788026 14 C 4.673761 2.734159 4.679353 1.432742 2.689917 15 H 5.555968 2.446144 4.752458 1.996894 3.568283 16 H 5.048992 3.384326 5.302230 2.085628 2.940259 17 C 2.715230 4.671136 5.380062 2.733906 1.841464 18 H 2.406882 5.544997 5.896433 3.618174 2.412722 19 H 3.237103 5.041276 5.824728 3.284864 2.436277 11 12 13 14 15 11 O 0.000000 12 C 4.087303 0.000000 13 C 3.795688 1.408562 0.000000 14 C 3.353212 1.502287 2.511342 0.000000 15 H 4.208223 2.192004 3.440615 1.108777 0.000000 16 H 3.113956 2.181516 2.948664 1.107032 1.803772 17 C 2.602560 2.511953 1.483663 2.898349 3.978016 18 H 3.136209 3.428094 2.162084 3.958053 5.010143 19 H 2.578290 2.971504 2.136243 3.188932 4.294538 16 17 18 19 16 H 0.000000 17 C 3.035992 0.000000 18 H 4.138908 1.105865 0.000000 19 H 2.926764 1.112921 1.757535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998191 -0.931059 -0.162098 2 6 0 1.725104 -1.489797 -0.040836 3 6 0 2.060178 1.284385 0.097875 4 6 0 3.168700 0.455953 -0.086434 5 1 0 3.861912 -1.576935 -0.314758 6 1 0 1.601929 -2.569725 -0.096711 7 1 0 2.192552 2.364917 0.142057 8 1 0 4.163394 0.888554 -0.176673 9 8 0 -1.418482 1.211247 -0.579969 10 16 0 -2.087713 -0.325097 -0.472757 11 8 0 -3.157355 -0.325039 0.528162 12 6 0 0.779322 0.731230 0.223346 13 6 0 0.605402 -0.665261 0.163250 14 6 0 -0.426601 1.614707 0.371946 15 1 0 -0.233934 2.670691 0.094163 16 1 0 -0.853357 1.582971 1.392922 17 6 0 -0.737546 -1.266849 0.352557 18 1 0 -0.789327 -2.307298 -0.018553 19 1 0 -0.969560 -1.341130 1.438488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254089 0.6885471 0.5672811 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0979752971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000051 -0.000066 Ang= -0.01 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) = -0.789677788687E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008566 -0.000002928 0.000000579 2 6 -0.000014595 0.000006322 0.000000075 3 6 -0.000007171 0.000006881 0.000000552 4 6 -0.000007216 -0.000000013 0.000000332 5 1 -0.000002452 -0.000002178 -0.000002514 6 1 0.000004197 -0.000000401 0.000001815 7 1 0.000000675 -0.000002020 -0.000000731 8 1 0.000001523 0.000000755 0.000001525 9 8 0.000003550 -0.000017061 0.000001068 10 16 -0.000046619 0.000017874 0.000030665 11 8 0.000024807 -0.000004438 -0.000029433 12 6 0.000007143 -0.000015392 0.000004403 13 6 0.000043887 0.000005424 0.000003103 14 6 -0.000014974 -0.000011090 -0.000004553 15 1 0.000007951 -0.000002974 0.000003711 16 1 0.000009947 -0.000006257 -0.000001557 17 6 -0.000030386 0.000052297 -0.000002069 18 1 0.000005962 -0.000014031 -0.000002731 19 1 0.000005206 -0.000010770 -0.000004239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052297 RMS 0.000014929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037606 RMS 0.000007681 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -1.59D-07 DEPred=-1.78D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.62D-02 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00619 0.01527 0.01732 0.01813 Eigenvalues --- 0.02017 0.02041 0.02083 0.02107 0.02133 Eigenvalues --- 0.02167 0.03553 0.04000 0.05291 0.06513 Eigenvalues --- 0.07001 0.08622 0.10257 0.11079 0.11297 Eigenvalues --- 0.11574 0.12413 0.15303 0.16001 0.16013 Eigenvalues --- 0.16092 0.17671 0.21946 0.22082 0.22622 Eigenvalues --- 0.24413 0.24912 0.26329 0.29842 0.30423 Eigenvalues --- 0.32470 0.32768 0.33121 0.33472 0.34854 Eigenvalues --- 0.34947 0.34999 0.35122 0.35896 0.37366 Eigenvalues --- 0.42581 0.44965 0.46640 0.49572 0.65632 Eigenvalues --- 0.94588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.10829088D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80308 0.25237 -0.08689 0.02079 0.01064 Iteration 1 RMS(Cart)= 0.00050204 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 0.00000 0.00004 -0.00003 0.00002 2.63728 R2 2.64467 0.00000 -0.00003 0.00003 0.00000 2.64467 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.05671 0.00000 -0.00001 0.00001 0.00000 2.05671 R5 2.65589 0.00000 -0.00006 0.00004 -0.00002 2.65587 R6 2.63824 0.00000 0.00005 -0.00001 0.00004 2.63828 R7 2.05887 0.00000 0.00001 -0.00001 -0.00001 2.05886 R8 2.64718 0.00001 -0.00002 0.00001 -0.00001 2.64717 R9 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R10 3.17323 -0.00003 -0.00001 -0.00006 -0.00007 3.17316 R11 2.70749 -0.00001 0.00000 0.00005 0.00005 2.70754 R12 2.76829 0.00004 0.00002 0.00003 0.00005 2.76833 R13 3.47986 -0.00001 0.00002 0.00000 0.00002 3.47988 R14 2.66180 -0.00002 0.00002 -0.00002 0.00000 2.66180 R15 2.83891 -0.00001 0.00001 -0.00002 -0.00001 2.83890 R16 2.80372 -0.00003 -0.00004 -0.00008 -0.00012 2.80360 R17 2.09528 0.00000 -0.00001 0.00000 -0.00002 2.09527 R18 2.09199 0.00001 -0.00001 0.00001 0.00000 2.09199 R19 2.08978 0.00001 -0.00002 0.00004 0.00002 2.08980 R20 2.10312 0.00001 0.00002 0.00001 0.00003 2.10315 A1 2.09813 0.00000 0.00001 0.00000 0.00001 2.09815 A2 2.09224 0.00000 -0.00004 0.00002 -0.00002 2.09222 A3 2.09281 0.00000 0.00002 -0.00001 0.00001 2.09282 A4 2.08983 0.00000 -0.00001 0.00003 0.00002 2.08985 A5 2.09960 0.00001 -0.00002 0.00001 0.00000 2.09960 A6 2.09372 -0.00001 0.00003 -0.00004 -0.00001 2.09371 A7 2.09138 0.00000 -0.00002 0.00003 0.00001 2.09138 A8 2.09846 0.00000 -0.00003 0.00000 -0.00003 2.09843 A9 2.09334 0.00000 0.00005 -0.00002 0.00002 2.09337 A10 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A11 2.09528 0.00000 0.00003 -0.00001 0.00002 2.09530 A12 2.09524 0.00000 -0.00003 0.00001 -0.00002 2.09522 A13 2.08418 -0.00001 -0.00008 0.00005 -0.00003 2.08415 A14 1.91197 0.00000 0.00011 -0.00004 0.00006 1.91203 A15 1.77655 0.00000 -0.00012 -0.00001 -0.00012 1.77644 A16 1.80201 -0.00001 -0.00004 -0.00003 -0.00007 1.80194 A17 2.09506 0.00001 0.00002 0.00002 0.00004 2.09509 A18 2.10670 0.00001 0.00014 0.00001 0.00015 2.10685 A19 2.08077 -0.00001 -0.00016 -0.00003 -0.00019 2.08058 A20 2.08228 0.00000 0.00001 -0.00002 -0.00001 2.08227 A21 2.09645 0.00000 0.00012 0.00001 0.00013 2.09658 A22 2.10403 0.00000 -0.00013 0.00001 -0.00012 2.10391 A23 1.90117 0.00001 -0.00015 0.00002 -0.00012 1.90105 A24 1.79470 -0.00001 0.00001 -0.00003 -0.00002 1.79468 A25 1.91538 -0.00001 0.00005 -0.00009 -0.00004 1.91534 A26 1.97776 0.00000 0.00004 0.00005 0.00010 1.97785 A27 1.96472 0.00000 0.00004 0.00000 0.00004 1.96476 A28 1.90217 0.00000 0.00000 0.00003 0.00003 1.90220 A29 1.98135 0.00000 -0.00013 -0.00003 -0.00016 1.98119 A30 1.87175 0.00000 0.00007 -0.00002 0.00005 1.87180 A31 1.89504 0.00000 0.00001 0.00004 0.00004 1.89509 A32 1.96173 0.00000 0.00008 0.00002 0.00010 1.96183 A33 1.91799 0.00000 0.00004 0.00008 0.00012 1.91811 A34 1.82853 -0.00001 -0.00006 -0.00010 -0.00016 1.82837 D1 -3.13715 0.00000 0.00001 -0.00006 -0.00006 -3.13720 D2 -0.00429 0.00000 0.00000 -0.00004 -0.00004 -0.00433 D3 0.00298 0.00000 0.00000 -0.00008 -0.00007 0.00291 D4 3.13583 0.00000 0.00000 -0.00005 -0.00006 3.13578 D5 -0.01094 0.00000 0.00001 0.00004 0.00005 -0.01089 D6 3.13657 0.00000 0.00002 0.00004 0.00006 3.13662 D7 3.13212 0.00000 0.00001 0.00006 0.00007 3.13219 D8 -0.00356 0.00000 0.00002 0.00005 0.00007 -0.00349 D9 0.01698 0.00000 -0.00002 0.00001 0.00000 0.01698 D10 -3.09356 0.00000 0.00001 -0.00001 0.00000 -3.09355 D11 -3.13337 0.00000 -0.00003 0.00004 0.00001 -3.13336 D12 0.03928 0.00000 0.00001 0.00001 0.00002 0.03930 D13 -3.12606 0.00000 0.00000 -0.00002 -0.00002 -3.12608 D14 0.00962 0.00000 -0.00001 -0.00001 -0.00003 0.00960 D15 0.01330 0.00000 0.00000 -0.00002 -0.00002 0.01328 D16 -3.13420 0.00000 -0.00001 -0.00002 -0.00003 -3.13423 D17 -0.00048 0.00000 -0.00002 0.00000 -0.00002 -0.00050 D18 -3.10255 0.00000 -0.00001 0.00005 0.00004 -3.10251 D19 3.13888 0.00000 -0.00002 -0.00001 -0.00002 3.13885 D20 0.03680 0.00000 0.00000 0.00004 0.00004 0.03684 D21 1.43294 -0.00001 0.00021 0.00019 0.00040 1.43334 D22 -0.46624 0.00001 0.00027 0.00024 0.00052 -0.46573 D23 1.10355 0.00000 0.00031 -0.00015 0.00017 1.10372 D24 -3.07684 0.00001 0.00030 -0.00009 0.00021 -3.07663 D25 -1.05463 0.00000 0.00032 -0.00010 0.00022 -1.05440 D26 -0.41489 -0.00001 -0.00070 -0.00023 -0.00093 -0.41582 D27 -2.59250 0.00000 -0.00077 -0.00022 -0.00099 -2.59349 D28 1.72373 0.00000 -0.00073 -0.00012 -0.00085 1.72288 D29 -2.39752 0.00000 -0.00076 -0.00017 -0.00093 -2.39844 D30 1.70806 0.00000 -0.00083 -0.00016 -0.00099 1.70708 D31 -0.25889 0.00000 -0.00079 -0.00006 -0.00085 -0.25974 D32 -0.01459 0.00000 0.00003 0.00001 0.00004 -0.01455 D33 3.09581 0.00000 0.00000 0.00003 0.00003 3.09584 D34 3.08807 0.00000 0.00002 -0.00004 -0.00002 3.08805 D35 -0.08471 0.00000 -0.00001 -0.00002 -0.00002 -0.08473 D36 2.26295 0.00000 -0.00050 -0.00004 -0.00054 2.26241 D37 0.27690 0.00000 -0.00044 -0.00005 -0.00050 0.27640 D38 -1.89169 -0.00001 -0.00052 -0.00014 -0.00065 -1.89234 D39 -0.83945 -0.00001 -0.00049 0.00001 -0.00048 -0.83993 D40 -2.82550 0.00000 -0.00043 -0.00001 -0.00044 -2.82594 D41 1.28910 -0.00001 -0.00050 -0.00009 -0.00059 1.28851 D42 -2.46586 0.00000 0.00061 0.00017 0.00078 -2.46507 D43 -0.33755 0.00000 0.00067 0.00014 0.00081 -0.33673 D44 1.69143 0.00000 0.00066 0.00009 0.00075 1.69218 D45 0.70718 0.00001 0.00064 0.00015 0.00079 0.70797 D46 2.83549 0.00000 0.00070 0.00012 0.00082 2.83631 D47 -1.41871 0.00000 0.00069 0.00006 0.00075 -1.41796 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.205166D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011175 -1.119811 0.174925 2 6 0 -1.697348 -1.588035 0.127028 3 6 0 -2.216490 1.156820 -0.027917 4 6 0 -3.273342 0.252351 0.091016 5 1 0 -3.835119 -1.824987 0.276565 6 1 0 -1.502585 -2.657046 0.188826 7 1 0 -2.421112 2.225737 -0.078542 8 1 0 -4.299317 0.614275 0.123989 9 8 0 1.213541 1.322211 0.850744 10 16 0 1.993162 -0.163382 0.781483 11 8 0 3.116971 -0.084085 -0.154898 12 6 0 -0.895099 0.694701 -0.079596 13 6 0 -0.627966 -0.686596 -0.010988 14 6 0 0.253014 1.660450 -0.157129 15 1 0 -0.028348 2.699208 0.109676 16 1 0 0.739595 1.663171 -1.151491 17 6 0 0.762352 -1.192147 -0.122826 18 1 0 0.865131 -2.228637 0.248770 19 1 0 1.061658 -1.243846 -1.193513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395589 0.000000 3 C 2.419859 2.797811 0.000000 4 C 1.399500 2.423236 1.396119 0.000000 5 H 1.089260 2.156055 3.406442 2.159943 0.000000 6 H 2.153864 1.088365 3.886157 3.407308 2.478051 7 H 3.406627 3.887281 1.089503 2.156223 4.305099 8 H 2.160778 3.408874 2.157684 1.088439 2.487722 9 O 4.926299 4.179303 3.544645 4.674816 5.976914 10 S 5.130892 4.009715 4.485447 5.327819 6.081508 11 O 6.223799 5.051635 5.477387 6.403887 7.179725 12 C 2.799109 2.428411 1.400821 2.425041 3.888367 13 C 2.429387 1.405425 2.433491 2.808922 3.415326 14 C 4.300586 3.799646 2.523646 3.805195 5.389730 15 H 4.846279 4.600686 2.680645 4.064166 5.915040 16 H 4.855166 4.259535 3.202693 4.431467 5.927444 17 C 3.785946 2.503853 3.794753 4.291752 4.657976 18 H 4.032455 2.644143 4.586313 4.827748 4.717633 19 H 4.298369 3.078053 4.227064 4.762442 5.145608 6 7 8 9 10 6 H 0.000000 7 H 4.975616 0.000000 8 H 4.304354 2.483039 0.000000 9 O 4.863123 3.858839 5.605439 0.000000 10 S 4.334726 5.092480 6.374351 1.679165 0.000000 11 O 5.298922 6.000956 7.454315 2.571387 1.464938 12 C 3.416914 2.161664 3.411249 2.388653 3.133658 13 C 2.165077 3.420763 3.897345 2.858153 2.787845 14 C 4.673606 2.734352 4.679447 1.432769 2.689883 15 H 5.555997 2.446410 4.752718 1.996895 3.568227 16 H 5.048574 3.384933 5.302609 2.085624 2.940088 17 C 2.715326 4.671011 5.380016 2.733754 1.841474 18 H 2.406908 5.545086 5.896546 3.618327 2.412782 19 H 3.237799 5.040919 5.824816 3.284313 2.436332 11 12 13 14 15 11 O 0.000000 12 C 4.087650 0.000000 13 C 3.795824 1.408562 0.000000 14 C 3.353454 1.502280 2.511197 0.000000 15 H 4.208295 2.192061 3.440606 1.108768 0.000000 16 H 3.114164 2.181540 2.948284 1.107034 1.803788 17 C 2.602511 2.511813 1.483602 2.897915 3.977676 18 H 3.135735 3.428139 2.162107 3.957833 5.010121 19 H 2.578387 2.971141 2.136288 3.187936 4.293494 16 17 18 19 16 H 0.000000 17 C 3.035048 0.000000 18 H 4.137954 1.105874 0.000000 19 H 2.925106 1.112937 1.757446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998037 -0.931183 -0.162337 2 6 0 1.724935 -1.489837 -0.040740 3 6 0 2.060235 1.284356 0.097737 4 6 0 3.168666 0.455823 -0.086824 5 1 0 3.861676 -1.577148 -0.315127 6 1 0 1.601655 -2.569756 -0.096552 7 1 0 2.192691 2.364878 0.141823 8 1 0 4.163354 0.888369 -0.177376 9 8 0 -1.418287 1.211301 -0.579797 10 16 0 -2.087450 -0.325061 -0.472980 11 8 0 -3.157674 -0.325185 0.527351 12 6 0 0.779396 0.731260 0.223578 13 6 0 0.605348 -0.665219 0.163582 14 6 0 -0.426585 1.614609 0.372409 15 1 0 -0.234076 2.670711 0.095002 16 1 0 -0.853509 1.582424 1.393302 17 6 0 -0.737618 -1.266503 0.353256 18 1 0 -0.789573 -2.307259 -0.016996 19 1 0 -0.969818 -1.340007 1.439216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254906 0.6885674 0.5673087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1003851180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000012 0.000014 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) = -0.789678037383E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009464 -0.000003189 0.000000298 2 6 -0.000017514 0.000003161 0.000001374 3 6 -0.000008644 -0.000003549 0.000001774 4 6 0.000005796 0.000005065 -0.000001300 5 1 -0.000001029 0.000000953 -0.000001023 6 1 0.000001859 -0.000000701 0.000000784 7 1 0.000001849 -0.000001987 -0.000000524 8 1 0.000001283 -0.000001004 0.000000593 9 8 0.000002118 -0.000000059 -0.000000467 10 16 -0.000022455 0.000002004 0.000011377 11 8 0.000011479 -0.000001768 -0.000013280 12 6 0.000002803 -0.000000914 0.000000706 13 6 0.000009075 0.000004781 -0.000001451 14 6 -0.000009236 -0.000001077 0.000003236 15 1 0.000002213 -0.000003577 0.000001523 16 1 0.000003953 -0.000002367 -0.000001930 17 6 0.000002787 0.000017197 -0.000005566 18 1 0.000002981 -0.000009048 0.000001236 19 1 0.000001218 -0.000003921 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022455 RMS 0.000006284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017199 RMS 0.000003093 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -2.49D-08 DEPred=-2.21D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.38D-03 DXMaxT set to 2.02D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00629 0.01523 0.01734 0.01837 Eigenvalues --- 0.02019 0.02034 0.02076 0.02090 0.02134 Eigenvalues --- 0.02165 0.03545 0.04013 0.05047 0.06437 Eigenvalues --- 0.06785 0.08628 0.10256 0.11145 0.11296 Eigenvalues --- 0.11576 0.12331 0.15292 0.15951 0.16013 Eigenvalues --- 0.16098 0.17662 0.21976 0.22072 0.22285 Eigenvalues --- 0.24409 0.24906 0.26163 0.29850 0.31009 Eigenvalues --- 0.31443 0.32514 0.32802 0.33305 0.34853 Eigenvalues --- 0.34947 0.34958 0.35123 0.35930 0.36845 Eigenvalues --- 0.43140 0.45304 0.46745 0.50411 0.65152 Eigenvalues --- 0.91812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.59075299D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22777 -0.19995 -0.03135 0.00285 0.00068 Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00001 0.00000 -0.00003 -0.00003 2.63725 R2 2.64467 0.00000 0.00000 0.00001 0.00001 2.64468 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R5 2.65587 0.00001 0.00000 0.00002 0.00002 2.65589 R6 2.63828 -0.00001 0.00001 -0.00003 -0.00002 2.63826 R7 2.05886 0.00000 0.00000 0.00000 -0.00001 2.05886 R8 2.64717 0.00000 0.00000 0.00001 0.00001 2.64718 R9 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R10 3.17316 -0.00001 -0.00002 0.00000 -0.00002 3.17314 R11 2.70754 0.00000 0.00001 -0.00001 0.00000 2.70754 R12 2.76833 0.00002 0.00002 0.00001 0.00002 2.76835 R13 3.47988 -0.00001 0.00000 -0.00002 -0.00002 3.47986 R14 2.66180 0.00000 0.00000 -0.00001 -0.00001 2.66179 R15 2.83890 -0.00001 0.00000 -0.00001 -0.00001 2.83889 R16 2.80360 0.00000 -0.00002 0.00001 -0.00001 2.80359 R17 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09526 R18 2.09199 0.00000 0.00000 0.00001 0.00002 2.09201 R19 2.08980 0.00001 0.00001 0.00003 0.00004 2.08984 R20 2.10315 0.00000 0.00001 -0.00002 0.00000 2.10314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00001 2.09223 A3 2.09282 0.00000 0.00000 -0.00002 -0.00001 2.09281 A4 2.08985 0.00000 0.00000 0.00001 0.00002 2.08986 A5 2.09960 0.00000 0.00000 0.00000 0.00001 2.09960 A6 2.09371 0.00000 -0.00001 -0.00002 -0.00002 2.09369 A7 2.09138 0.00000 0.00000 0.00002 0.00002 2.09140 A8 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A9 2.09337 0.00000 0.00000 -0.00001 -0.00001 2.09335 A10 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A11 2.09530 0.00000 0.00001 -0.00001 -0.00001 2.09529 A12 2.09522 0.00000 0.00000 0.00001 0.00001 2.09522 A13 2.08415 0.00000 0.00000 -0.00001 -0.00001 2.08414 A14 1.91203 0.00000 0.00000 0.00002 0.00002 1.91205 A15 1.77644 0.00000 -0.00002 0.00002 0.00000 1.77644 A16 1.80194 -0.00001 -0.00001 -0.00002 -0.00003 1.80190 A17 2.09509 0.00000 0.00001 0.00000 0.00001 2.09510 A18 2.10685 0.00000 0.00002 -0.00001 0.00001 2.10686 A19 2.08058 0.00000 -0.00003 0.00001 -0.00002 2.08056 A20 2.08227 0.00000 -0.00001 -0.00001 -0.00002 2.08226 A21 2.09658 0.00000 0.00001 0.00001 0.00002 2.09660 A22 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A23 1.90105 0.00000 -0.00001 0.00001 0.00000 1.90105 A24 1.79468 0.00000 -0.00001 -0.00001 -0.00002 1.79466 A25 1.91534 0.00000 -0.00001 -0.00001 -0.00003 1.91531 A26 1.97785 0.00000 0.00002 0.00000 0.00002 1.97787 A27 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A28 1.90220 0.00000 0.00001 0.00002 0.00002 1.90223 A29 1.98119 0.00000 -0.00001 -0.00001 -0.00001 1.98117 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 1.89509 0.00000 0.00000 0.00001 0.00002 1.89510 A32 1.96183 0.00000 0.00001 0.00000 0.00001 1.96185 A33 1.91811 0.00000 0.00002 0.00002 0.00004 1.91815 A34 1.82837 0.00000 -0.00004 -0.00002 -0.00006 1.82831 D1 -3.13720 0.00000 -0.00001 -0.00001 -0.00003 -3.13723 D2 -0.00433 0.00000 -0.00001 -0.00001 -0.00002 -0.00436 D3 0.00291 0.00000 -0.00002 -0.00002 -0.00004 0.00287 D4 3.13578 0.00000 -0.00002 -0.00002 -0.00003 3.13574 D5 -0.01089 0.00000 0.00001 -0.00001 0.00001 -0.01088 D6 3.13662 0.00000 0.00002 0.00000 0.00002 3.13665 D7 3.13219 0.00000 0.00002 0.00000 0.00002 3.13221 D8 -0.00349 0.00000 0.00002 0.00001 0.00003 -0.00345 D9 0.01698 0.00000 0.00000 0.00002 0.00002 0.01700 D10 -3.09355 0.00000 0.00000 0.00000 0.00000 -3.09356 D11 -3.13336 0.00000 0.00000 0.00002 0.00003 -3.13333 D12 0.03930 0.00000 0.00000 0.00000 0.00000 0.03930 D13 -3.12608 0.00000 -0.00001 0.00000 -0.00001 -3.12609 D14 0.00960 0.00000 -0.00001 -0.00001 -0.00002 0.00957 D15 0.01328 0.00000 -0.00001 0.00001 0.00001 0.01329 D16 -3.13423 0.00000 -0.00001 0.00000 -0.00001 -3.13424 D17 -0.00050 0.00000 -0.00001 0.00000 -0.00001 -0.00051 D18 -3.10251 0.00000 0.00000 0.00000 0.00000 -3.10252 D19 3.13885 0.00000 -0.00001 0.00002 0.00001 3.13886 D20 0.03684 0.00000 0.00000 0.00001 0.00001 0.03686 D21 1.43334 0.00000 0.00000 0.00001 0.00002 1.43336 D22 -0.46573 0.00000 0.00002 0.00002 0.00004 -0.46569 D23 1.10372 0.00000 0.00004 -0.00002 0.00001 1.10373 D24 -3.07663 0.00000 0.00005 -0.00002 0.00002 -3.07660 D25 -1.05440 0.00000 0.00005 -0.00002 0.00003 -1.05437 D26 -0.41582 0.00000 -0.00006 0.00000 -0.00006 -0.41589 D27 -2.59349 0.00000 -0.00008 0.00001 -0.00007 -2.59356 D28 1.72288 0.00000 -0.00004 0.00003 -0.00001 1.72287 D29 -2.39844 0.00000 -0.00006 -0.00002 -0.00008 -2.39852 D30 1.70708 0.00000 -0.00007 -0.00001 -0.00009 1.70699 D31 -0.25974 0.00000 -0.00003 0.00000 -0.00003 -0.25976 D32 -0.01455 0.00000 0.00001 -0.00002 -0.00001 -0.01456 D33 3.09584 0.00000 0.00001 0.00000 0.00002 3.09586 D34 3.08805 0.00000 0.00000 -0.00001 -0.00001 3.08804 D35 -0.08473 0.00000 0.00000 0.00001 0.00001 -0.08472 D36 2.26241 0.00000 -0.00005 0.00000 -0.00005 2.26235 D37 0.27640 0.00000 -0.00005 0.00001 -0.00004 0.27636 D38 -1.89234 0.00000 -0.00008 -0.00001 -0.00009 -1.89243 D39 -0.83993 0.00000 -0.00005 0.00000 -0.00005 -0.83998 D40 -2.82594 0.00000 -0.00004 0.00001 -0.00004 -2.82597 D41 1.28851 0.00000 -0.00007 -0.00001 -0.00008 1.28842 D42 -2.46507 0.00000 0.00006 0.00001 0.00007 -2.46500 D43 -0.33673 0.00000 0.00007 0.00000 0.00007 -0.33666 D44 1.69218 0.00000 0.00004 -0.00001 0.00003 1.69221 D45 0.70797 0.00000 0.00006 -0.00001 0.00005 0.70802 D46 2.83631 0.00000 0.00007 -0.00003 0.00005 2.83636 D47 -1.41796 0.00000 0.00004 -0.00003 0.00001 -1.41795 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.775481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4054 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(9,10) 1.6792 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4328 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4649 -DE/DX = 0.0 ! ! R13 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.5023 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4836 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8751 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9099 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.7393 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.298 -DE/DX = 0.0 ! ! A6 A(6,2,13) 119.9608 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.8275 -DE/DX = 0.0 ! ! A8 A(4,3,12) 120.2314 -DE/DX = 0.0 ! ! A9 A(7,3,12) 119.941 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9002 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0519 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0471 -DE/DX = 0.0 ! ! A13 A(10,9,14) 119.4132 -DE/DX = 0.0 ! ! A14 A(9,10,11) 109.5513 -DE/DX = 0.0 ! ! A15 A(9,10,17) 101.7823 -DE/DX = 0.0 ! ! A16 A(11,10,17) 103.2433 -DE/DX = 0.0 ! ! A17 A(3,12,13) 120.04 -DE/DX = 0.0 ! ! A18 A(3,12,14) 120.7133 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.2084 -DE/DX = 0.0 ! ! A20 A(2,13,12) 119.3054 -DE/DX = 0.0 ! ! A21 A(2,13,17) 120.1253 -DE/DX = 0.0 ! ! A22 A(12,13,17) 120.5451 -DE/DX = 0.0 ! ! A23 A(9,14,12) 108.9222 -DE/DX = 0.0 ! ! A24 A(9,14,15) 102.8275 -DE/DX = 0.0 ! ! A25 A(9,14,16) 109.7408 -DE/DX = 0.0 ! ! A26 A(12,14,15) 113.3227 -DE/DX = 0.0 ! ! A27 A(12,14,16) 112.5724 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9883 -DE/DX = 0.0 ! ! A29 A(10,17,13) 113.5137 -DE/DX = 0.0 ! ! A30 A(10,17,18) 107.2464 -DE/DX = 0.0 ! ! A31 A(10,17,19) 108.5805 -DE/DX = 0.0 ! ! A32 A(13,17,18) 112.4046 -DE/DX = 0.0 ! ! A33 A(13,17,19) 109.8997 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.7486 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -0.2483 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.1665 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.6668 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.6238 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.7154 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4611 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.1997 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.9727 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -177.2476 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -179.5281 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) 2.2516 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.111 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.5498 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 0.761 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -179.5782 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -0.0288 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -177.761 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.8431 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 2.1109 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 82.1245 -DE/DX = 0.0 ! ! D22 D(14,9,10,17) -26.6843 -DE/DX = 0.0 ! ! D23 D(10,9,14,12) 63.2383 -DE/DX = 0.0 ! ! D24 D(10,9,14,15) -176.2778 -DE/DX = 0.0 ! ! D25 D(10,9,14,16) -60.4129 -DE/DX = 0.0 ! ! D26 D(9,10,17,13) -23.8248 -DE/DX = 0.0 ! ! D27 D(9,10,17,18) -148.5959 -DE/DX = 0.0 ! ! D28 D(9,10,17,19) 98.714 -DE/DX = 0.0 ! ! D29 D(11,10,17,13) -137.4207 -DE/DX = 0.0 ! ! D30 D(11,10,17,18) 97.8082 -DE/DX = 0.0 ! ! D31 D(11,10,17,19) -14.8819 -DE/DX = 0.0 ! ! D32 D(3,12,13,2) -0.8339 -DE/DX = 0.0 ! ! D33 D(3,12,13,17) 177.3788 -DE/DX = 0.0 ! ! D34 D(14,12,13,2) 176.9324 -DE/DX = 0.0 ! ! D35 D(14,12,13,17) -4.8549 -DE/DX = 0.0 ! ! D36 D(3,12,14,9) 129.6263 -DE/DX = 0.0 ! ! D37 D(3,12,14,15) 15.8365 -DE/DX = 0.0 ! ! D38 D(3,12,14,16) -108.4231 -DE/DX = 0.0 ! ! D39 D(13,12,14,9) -48.1245 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -161.9143 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 73.826 -DE/DX = 0.0 ! ! D42 D(2,13,17,10) -141.2383 -DE/DX = 0.0 ! ! D43 D(2,13,17,18) -19.2934 -DE/DX = 0.0 ! ! D44 D(2,13,17,19) 96.9548 -DE/DX = 0.0 ! ! D45 D(12,13,17,10) 40.5637 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) 162.5086 -DE/DX = 0.0 ! ! D47 D(12,13,17,19) -81.2432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011175 -1.119811 0.174925 2 6 0 -1.697348 -1.588035 0.127028 3 6 0 -2.216490 1.156820 -0.027917 4 6 0 -3.273342 0.252351 0.091016 5 1 0 -3.835119 -1.824987 0.276565 6 1 0 -1.502585 -2.657046 0.188826 7 1 0 -2.421112 2.225737 -0.078542 8 1 0 -4.299317 0.614275 0.123989 9 8 0 1.213541 1.322211 0.850744 10 16 0 1.993162 -0.163382 0.781483 11 8 0 3.116971 -0.084085 -0.154898 12 6 0 -0.895099 0.694701 -0.079596 13 6 0 -0.627966 -0.686596 -0.010988 14 6 0 0.253014 1.660450 -0.157129 15 1 0 -0.028348 2.699208 0.109676 16 1 0 0.739595 1.663171 -1.151491 17 6 0 0.762352 -1.192147 -0.122826 18 1 0 0.865131 -2.228637 0.248770 19 1 0 1.061658 -1.243846 -1.193513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395589 0.000000 3 C 2.419859 2.797811 0.000000 4 C 1.399500 2.423236 1.396119 0.000000 5 H 1.089260 2.156055 3.406442 2.159943 0.000000 6 H 2.153864 1.088365 3.886157 3.407308 2.478051 7 H 3.406627 3.887281 1.089503 2.156223 4.305099 8 H 2.160778 3.408874 2.157684 1.088439 2.487722 9 O 4.926299 4.179303 3.544645 4.674816 5.976914 10 S 5.130892 4.009715 4.485447 5.327819 6.081508 11 O 6.223799 5.051635 5.477387 6.403887 7.179725 12 C 2.799109 2.428411 1.400821 2.425041 3.888367 13 C 2.429387 1.405425 2.433491 2.808922 3.415326 14 C 4.300586 3.799646 2.523646 3.805195 5.389730 15 H 4.846279 4.600686 2.680645 4.064166 5.915040 16 H 4.855166 4.259535 3.202693 4.431467 5.927444 17 C 3.785946 2.503853 3.794753 4.291752 4.657976 18 H 4.032455 2.644143 4.586313 4.827748 4.717633 19 H 4.298369 3.078053 4.227064 4.762442 5.145608 6 7 8 9 10 6 H 0.000000 7 H 4.975616 0.000000 8 H 4.304354 2.483039 0.000000 9 O 4.863123 3.858839 5.605439 0.000000 10 S 4.334726 5.092480 6.374351 1.679165 0.000000 11 O 5.298922 6.000956 7.454315 2.571387 1.464938 12 C 3.416914 2.161664 3.411249 2.388653 3.133658 13 C 2.165077 3.420763 3.897345 2.858153 2.787845 14 C 4.673606 2.734352 4.679447 1.432769 2.689883 15 H 5.555997 2.446410 4.752718 1.996895 3.568227 16 H 5.048574 3.384933 5.302609 2.085624 2.940088 17 C 2.715326 4.671011 5.380016 2.733754 1.841474 18 H 2.406908 5.545086 5.896546 3.618327 2.412782 19 H 3.237799 5.040919 5.824816 3.284313 2.436332 11 12 13 14 15 11 O 0.000000 12 C 4.087650 0.000000 13 C 3.795824 1.408562 0.000000 14 C 3.353454 1.502280 2.511197 0.000000 15 H 4.208295 2.192061 3.440606 1.108768 0.000000 16 H 3.114164 2.181540 2.948284 1.107034 1.803788 17 C 2.602511 2.511813 1.483602 2.897915 3.977676 18 H 3.135735 3.428139 2.162107 3.957833 5.010121 19 H 2.578387 2.971141 2.136288 3.187936 4.293494 16 17 18 19 16 H 0.000000 17 C 3.035048 0.000000 18 H 4.137954 1.105874 0.000000 19 H 2.925106 1.112937 1.757446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998037 -0.931183 -0.162337 2 6 0 1.724935 -1.489837 -0.040740 3 6 0 2.060235 1.284356 0.097737 4 6 0 3.168666 0.455823 -0.086824 5 1 0 3.861676 -1.577148 -0.315127 6 1 0 1.601655 -2.569756 -0.096552 7 1 0 2.192691 2.364878 0.141823 8 1 0 4.163354 0.888369 -0.177376 9 8 0 -1.418287 1.211301 -0.579797 10 16 0 -2.087450 -0.325061 -0.472980 11 8 0 -3.157674 -0.325185 0.527351 12 6 0 0.779396 0.731260 0.223578 13 6 0 0.605348 -0.665219 0.163582 14 6 0 -0.426585 1.614609 0.372409 15 1 0 -0.234076 2.670711 0.095002 16 1 0 -0.853509 1.582424 1.393302 17 6 0 -0.737618 -1.266503 0.353256 18 1 0 -0.789573 -2.307259 -0.016996 19 1 0 -0.969818 -1.340007 1.439216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254906 0.6885674 0.5673087 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125094 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 H 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 C 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 0.851094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.558802 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.779660 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703570 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.100451 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 3.904294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020724 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845419 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861603 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611927 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811368 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 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790851 Mulliken charges: 1 1 C -0.111164 2 C -0.207570 3 C -0.125094 4 C -0.166732 5 H 0.145874 6 H 0.153590 7 H 0.148906 8 H 0.150859 9 O -0.558802 10 S 1.220340 11 O -0.703570 12 C -0.100451 13 C 0.095706 14 C -0.020724 15 H 0.154581 16 H 0.138397 17 C -0.611927 18 H 0.188632 19 H 0.209149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053980 3 C 0.023811 4 C -0.015872 9 O -0.558802 10 S 1.220340 11 O -0.703570 12 C -0.100451 13 C 0.095706 14 C 0.272254 17 C -0.214146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9224 Z= -0.8325 Tot= 4.1605 N-N= 3.411003851180D+02 E-N=-6.104183499319D+02 KE=-3.436850548430D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-3.0111746758,-1.1198108231,0.1749252745| C,-1.6973483468,-1.588034815,0.1270276419|C,-2.216489738,1.1568204167, -0.0279169563|C,-3.2733423999,0.2523512276,0.0910156821|H,-3.835119116 4,-1.8249868678,0.276565128|H,-1.5025847059,-2.6570464614,0.1888262463 |H,-2.4211124575,2.2257372187,-0.0785418994|H,-4.2993170138,0.61427533 75,0.1239886666|O,1.2135406996,1.3222112777,0.8507443808|S,1.993162251 4,-0.1633819758,0.7814831098|O,3.1169707143,-0.0840848937,-0.154897573 8|C,-0.8950987303,0.6947006789,-0.0795956135|C,-0.6279663407,-0.686596 0165,-0.0109878614|C,0.2530140646,1.6604500716,-0.157129144|H,-0.02834 76549,2.699207808,0.1096761494|H,0.7395945929,1.6631712161,-1.15149132 85|C,0.7623517096,-1.1921473541,-0.1228260662|H,0.8651313172,-2.228637 2721,0.2487696887|H,1.0616584204,-1.2438463932,-1.1935134051||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.138e-009|RMSF=6.284e-0 06|Dipole=-1.5494244,-0.4722164,0.2357474|PG=C01 [X(C8H8O2S1)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:03:23 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0111746758,-1.1198108231,0.1749252745 C,0,-1.6973483468,-1.588034815,0.1270276419 C,0,-2.216489738,1.1568204167,-0.0279169563 C,0,-3.2733423999,0.2523512276,0.0910156821 H,0,-3.8351191164,-1.8249868678,0.276565128 H,0,-1.5025847059,-2.6570464614,0.1888262463 H,0,-2.4211124575,2.2257372187,-0.0785418994 H,0,-4.2993170138,0.6142753375,0.1239886666 O,0,1.2135406996,1.3222112777,0.8507443808 S,0,1.9931622514,-0.1633819758,0.7814831098 O,0,3.1169707143,-0.0840848937,-0.1548975738 C,0,-0.8950987303,0.6947006789,-0.0795956135 C,0,-0.6279663407,-0.6865960165,-0.0109878614 C,0,0.2530140646,1.6604500716,-0.157129144 H,0,-0.0283476549,2.699207808,0.1096761494 H,0,0.7395945929,1.6631712161,-1.1514913285 C,0,0.7623517096,-1.1921473541,-0.1228260662 H,0,0.8651313172,-2.2286372721,0.2487696887 H,0,1.0616584204,-1.2438463932,-1.1935134051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4054 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.6792 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.4328 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4649 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.8415 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4086 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.5023 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.4836 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8751 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.9099 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.7393 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.298 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 119.9608 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.8275 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 120.2314 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 119.941 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 119.9002 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.0519 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.0471 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 119.4132 calculate D2E/DX2 analytically ! ! A14 A(9,10,11) 109.5513 calculate D2E/DX2 analytically ! ! A15 A(9,10,17) 101.7823 calculate D2E/DX2 analytically ! ! A16 A(11,10,17) 103.2433 calculate D2E/DX2 analytically ! ! A17 A(3,12,13) 120.04 calculate D2E/DX2 analytically ! ! A18 A(3,12,14) 120.7133 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 119.2084 calculate D2E/DX2 analytically ! ! A20 A(2,13,12) 119.3054 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 120.1253 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 120.5451 calculate D2E/DX2 analytically ! ! A23 A(9,14,12) 108.9222 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 102.8275 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 109.7408 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 113.3227 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 112.5724 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9883 calculate D2E/DX2 analytically ! ! A29 A(10,17,13) 113.5137 calculate D2E/DX2 analytically ! ! A30 A(10,17,18) 107.2464 calculate D2E/DX2 analytically ! ! A31 A(10,17,19) 108.5805 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 112.4046 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 109.8997 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7576 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.7486 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -0.2483 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.1665 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 179.6668 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.6238 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.7154 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.4611 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.1997 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 0.9727 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -177.2476 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) -179.5281 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) 2.2516 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.111 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.5498 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) 0.761 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) -179.5782 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) -0.0288 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) -177.761 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) 179.8431 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) 2.1109 calculate D2E/DX2 analytically ! ! D21 D(14,9,10,11) 82.1245 calculate D2E/DX2 analytically ! ! D22 D(14,9,10,17) -26.6843 calculate D2E/DX2 analytically ! ! D23 D(10,9,14,12) 63.2383 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,15) -176.2778 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,16) -60.4129 calculate D2E/DX2 analytically ! ! D26 D(9,10,17,13) -23.8248 calculate D2E/DX2 analytically ! ! D27 D(9,10,17,18) -148.5959 calculate D2E/DX2 analytically ! ! D28 D(9,10,17,19) 98.714 calculate D2E/DX2 analytically ! ! D29 D(11,10,17,13) -137.4207 calculate D2E/DX2 analytically ! ! D30 D(11,10,17,18) 97.8082 calculate D2E/DX2 analytically ! ! D31 D(11,10,17,19) -14.8819 calculate D2E/DX2 analytically ! ! D32 D(3,12,13,2) -0.8339 calculate D2E/DX2 analytically ! ! D33 D(3,12,13,17) 177.3788 calculate D2E/DX2 analytically ! ! D34 D(14,12,13,2) 176.9324 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,17) -4.8549 calculate D2E/DX2 analytically ! ! D36 D(3,12,14,9) 129.6263 calculate D2E/DX2 analytically ! ! D37 D(3,12,14,15) 15.8365 calculate D2E/DX2 analytically ! ! D38 D(3,12,14,16) -108.4231 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,9) -48.1245 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -161.9143 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) 73.826 calculate D2E/DX2 analytically ! ! D42 D(2,13,17,10) -141.2383 calculate D2E/DX2 analytically ! ! D43 D(2,13,17,18) -19.2934 calculate D2E/DX2 analytically ! ! D44 D(2,13,17,19) 96.9548 calculate D2E/DX2 analytically ! ! D45 D(12,13,17,10) 40.5637 calculate D2E/DX2 analytically ! ! D46 D(12,13,17,18) 162.5086 calculate D2E/DX2 analytically ! ! D47 D(12,13,17,19) -81.2432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011175 -1.119811 0.174925 2 6 0 -1.697348 -1.588035 0.127028 3 6 0 -2.216490 1.156820 -0.027917 4 6 0 -3.273342 0.252351 0.091016 5 1 0 -3.835119 -1.824987 0.276565 6 1 0 -1.502585 -2.657046 0.188826 7 1 0 -2.421112 2.225737 -0.078542 8 1 0 -4.299317 0.614275 0.123989 9 8 0 1.213541 1.322211 0.850744 10 16 0 1.993162 -0.163382 0.781483 11 8 0 3.116971 -0.084085 -0.154898 12 6 0 -0.895099 0.694701 -0.079596 13 6 0 -0.627966 -0.686596 -0.010988 14 6 0 0.253014 1.660450 -0.157129 15 1 0 -0.028348 2.699208 0.109676 16 1 0 0.739595 1.663171 -1.151491 17 6 0 0.762352 -1.192147 -0.122826 18 1 0 0.865131 -2.228637 0.248770 19 1 0 1.061658 -1.243846 -1.193513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395589 0.000000 3 C 2.419859 2.797811 0.000000 4 C 1.399500 2.423236 1.396119 0.000000 5 H 1.089260 2.156055 3.406442 2.159943 0.000000 6 H 2.153864 1.088365 3.886157 3.407308 2.478051 7 H 3.406627 3.887281 1.089503 2.156223 4.305099 8 H 2.160778 3.408874 2.157684 1.088439 2.487722 9 O 4.926299 4.179303 3.544645 4.674816 5.976914 10 S 5.130892 4.009715 4.485447 5.327819 6.081508 11 O 6.223799 5.051635 5.477387 6.403887 7.179725 12 C 2.799109 2.428411 1.400821 2.425041 3.888367 13 C 2.429387 1.405425 2.433491 2.808922 3.415326 14 C 4.300586 3.799646 2.523646 3.805195 5.389730 15 H 4.846279 4.600686 2.680645 4.064166 5.915040 16 H 4.855166 4.259535 3.202693 4.431467 5.927444 17 C 3.785946 2.503853 3.794753 4.291752 4.657976 18 H 4.032455 2.644143 4.586313 4.827748 4.717633 19 H 4.298369 3.078053 4.227064 4.762442 5.145608 6 7 8 9 10 6 H 0.000000 7 H 4.975616 0.000000 8 H 4.304354 2.483039 0.000000 9 O 4.863123 3.858839 5.605439 0.000000 10 S 4.334726 5.092480 6.374351 1.679165 0.000000 11 O 5.298922 6.000956 7.454315 2.571387 1.464938 12 C 3.416914 2.161664 3.411249 2.388653 3.133658 13 C 2.165077 3.420763 3.897345 2.858153 2.787845 14 C 4.673606 2.734352 4.679447 1.432769 2.689883 15 H 5.555997 2.446410 4.752718 1.996895 3.568227 16 H 5.048574 3.384933 5.302609 2.085624 2.940088 17 C 2.715326 4.671011 5.380016 2.733754 1.841474 18 H 2.406908 5.545086 5.896546 3.618327 2.412782 19 H 3.237799 5.040919 5.824816 3.284313 2.436332 11 12 13 14 15 11 O 0.000000 12 C 4.087650 0.000000 13 C 3.795824 1.408562 0.000000 14 C 3.353454 1.502280 2.511197 0.000000 15 H 4.208295 2.192061 3.440606 1.108768 0.000000 16 H 3.114164 2.181540 2.948284 1.107034 1.803788 17 C 2.602511 2.511813 1.483602 2.897915 3.977676 18 H 3.135735 3.428139 2.162107 3.957833 5.010121 19 H 2.578387 2.971141 2.136288 3.187936 4.293494 16 17 18 19 16 H 0.000000 17 C 3.035048 0.000000 18 H 4.137954 1.105874 0.000000 19 H 2.925106 1.112937 1.757446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998037 -0.931183 -0.162337 2 6 0 1.724935 -1.489837 -0.040740 3 6 0 2.060235 1.284356 0.097737 4 6 0 3.168666 0.455823 -0.086824 5 1 0 3.861676 -1.577148 -0.315127 6 1 0 1.601655 -2.569756 -0.096552 7 1 0 2.192691 2.364878 0.141823 8 1 0 4.163354 0.888369 -0.177376 9 8 0 -1.418287 1.211301 -0.579797 10 16 0 -2.087450 -0.325061 -0.472980 11 8 0 -3.157674 -0.325185 0.527351 12 6 0 0.779396 0.731260 0.223578 13 6 0 0.605348 -0.665219 0.163582 14 6 0 -0.426585 1.614609 0.372409 15 1 0 -0.234076 2.670711 0.095002 16 1 0 -0.853509 1.582424 1.393302 17 6 0 -0.737618 -1.266503 0.353256 18 1 0 -0.789573 -2.307259 -0.016996 19 1 0 -0.969818 -1.340007 1.439216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254906 0.6885674 0.5673087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1003851180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder\Product\Ex3_NapProd(1).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) = -0.789678037363E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125094 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 H 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 C 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 0.851094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.558802 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.779660 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703570 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.100451 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 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 3.904294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020724 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845419 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861603 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611927 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811368 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 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790851 Mulliken charges: 1 1 C -0.111164 2 C -0.207570 3 C -0.125094 4 C -0.166732 5 H 0.145874 6 H 0.153590 7 H 0.148906 8 H 0.150859 9 O -0.558802 10 S 1.220340 11 O -0.703570 12 C -0.100451 13 C 0.095706 14 C -0.020724 15 H 0.154581 16 H 0.138397 17 C -0.611927 18 H 0.188632 19 H 0.209149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053980 3 C 0.023811 4 C -0.015873 9 O -0.558802 10 S 1.220340 11 O -0.703570 12 C -0.100451 13 C 0.095706 14 C 0.272254 17 C -0.214146 APT charges: 1 1 C -0.104366 2 C -0.271623 3 C -0.105652 4 C -0.263751 5 H 0.181975 6 H 0.180919 7 H 0.173435 8 H 0.194149 9 O -0.760382 10 S 1.587663 11 O -0.817142 12 C -0.146036 13 C 0.210352 14 C 0.101594 15 H 0.129591 16 H 0.108378 17 C -0.820983 18 H 0.214062 19 H 0.207795 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077608 2 C -0.090704 3 C 0.067783 4 C -0.069602 9 O -0.760382 10 S 1.587663 11 O -0.817142 12 C -0.146036 13 C 0.210352 14 C 0.339563 17 C -0.399127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9224 Z= -0.8325 Tot= 4.1605 N-N= 3.411003851180D+02 E-N=-6.104183499542D+02 KE=-3.436850548301D+01 Exact polarizability: 142.014 3.482 102.856 -8.203 -0.303 38.573 Approx polarizability: 106.387 5.824 95.495 -10.283 -0.279 30.852 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0063 -0.4918 -0.0663 0.8578 1.0940 1.4469 Low frequencies --- 46.0679 115.6794 147.1237 Diagonal vibrational polarizability: 36.8736287 35.4369904 54.3065112 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0678 115.6794 147.1237 Red. masses -- 5.4263 4.9235 3.6117 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5125 3.4734 5.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 4 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 5 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 6 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 7 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 8 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 9 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 10 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 11 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 12 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 13 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 14 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6870 270.8036 296.5276 Red. masses -- 3.9008 4.8806 5.1613 Frc consts -- 0.1288 0.2109 0.2674 IR Inten -- 13.4667 3.1936 19.9520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 4 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 5 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 6 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 7 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 8 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 9 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 10 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 11 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 12 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 13 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 14 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 15 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 16 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 17 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 18 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 -0.15 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1087 351.3923 431.1234 Red. masses -- 3.8791 4.5252 3.4634 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6001 13.1023 39.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 4 6 0.00 0.07 -0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 5 1 0.15 0.15 -0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 6 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 7 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 8 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 9 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 10 16 -0.05 0.11 -0.03 0.06 0.11 0.11 0.09 0.03 0.13 11 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 12 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 13 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 14 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 15 1 0.13 -0.10 0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 16 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 17 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 18 1 -0.23 0.00 0.37 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6604 468.6268 558.3105 Red. masses -- 3.0388 3.5942 4.0355 Frc consts -- 0.3556 0.4651 0.7411 IR Inten -- 9.9223 0.2461 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 -0.04 -0.03 0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 -0.03 0.03 0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 4 6 -0.08 0.04 -0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 5 1 0.00 0.02 0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 6 1 0.01 -0.04 0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 7 1 -0.01 0.01 0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 8 1 -0.11 0.05 -0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 8 0.10 -0.04 0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 10 16 0.04 -0.01 0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 11 8 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 12 6 -0.02 -0.02 -0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 13 6 -0.06 -0.01 -0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 14 6 0.06 0.04 0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 0.07 0.02 -0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 0.08 0.11 0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 6 -0.02 0.00 -0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 18 1 -0.11 -0.07 0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 0.17 0.21 0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 13 14 15 A A A Frequencies -- 578.4861 643.4316 692.1890 Red. masses -- 5.4959 7.7074 4.5216 Frc consts -- 1.0836 1.8800 1.2764 IR Inten -- 5.6346 72.2063 23.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 4 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 5 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 6 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 7 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 8 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 9 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 10 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 11 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 12 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 13 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 14 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 15 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 16 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 17 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 18 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 19 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8331 798.4092 831.0020 Red. masses -- 4.8002 1.2224 5.2348 Frc consts -- 1.5606 0.4591 2.1299 IR Inten -- 26.7416 49.9801 8.1599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 -0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 0.08 0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 5 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 6 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 7 1 0.14 0.11 -0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 8 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 9 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 10 16 -0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 12 6 0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 13 6 0.01 0.03 -0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 15 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 16 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 17 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 18 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.25 -0.05 0.16 0.04 0.15 0.00 0.09 0.19 -0.03 19 20 21 A A A Frequencies -- 862.7560 881.2825 902.3492 Red. masses -- 1.7942 2.9493 1.4700 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.8400 5.0240 11.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.09 -0.02 -0.02 -0.03 0.02 -0.06 2 6 0.01 0.01 0.03 0.06 -0.14 -0.06 -0.03 0.01 -0.09 3 6 0.02 0.07 -0.03 0.08 0.16 0.04 -0.02 -0.05 0.10 4 6 -0.03 -0.02 -0.05 0.02 -0.01 0.03 0.01 0.00 0.04 5 1 0.05 -0.03 0.15 0.18 0.09 0.04 0.01 -0.03 0.41 6 1 -0.01 0.02 -0.19 0.23 -0.17 0.21 0.06 -0.03 0.54 7 1 0.11 0.04 0.25 0.18 0.15 -0.27 -0.11 -0.01 -0.53 8 1 0.03 -0.07 0.35 0.03 -0.07 -0.20 -0.04 0.05 -0.24 9 8 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 10 16 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 11 8 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.02 0.03 0.01 0.06 0.07 0.00 -0.02 0.00 -0.02 13 6 0.00 -0.03 0.08 -0.01 -0.10 -0.04 0.02 0.00 0.07 14 6 -0.01 0.02 -0.02 -0.08 0.15 0.02 0.03 0.02 -0.04 15 1 -0.08 0.05 0.07 -0.30 0.19 0.10 -0.09 0.07 0.13 16 1 -0.03 -0.07 -0.03 -0.10 0.00 0.01 0.09 -0.18 0.00 17 6 -0.05 -0.09 -0.17 -0.22 -0.02 0.06 0.04 -0.01 -0.06 18 1 -0.07 -0.29 0.49 -0.42 0.06 -0.17 0.11 -0.07 0.13 19 1 -0.21 0.51 -0.11 -0.24 -0.27 0.02 -0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1305 971.6023 984.8613 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7923 6.7433 0.6973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 -0.02 0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 -0.02 -0.04 0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 4 6 -0.01 0.00 -0.09 0.01 0.01 0.00 0.01 -0.01 0.15 5 1 0.03 0.00 0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 6 1 -0.03 0.02 -0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 7 1 -0.08 -0.01 -0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 8 1 0.03 0.02 0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 9 8 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 10 16 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 0.01 0.01 0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 13 6 0.00 -0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 14 6 0.05 0.06 -0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 15 1 -0.20 0.16 0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 16 1 0.13 -0.33 -0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 17 6 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 -0.08 0.05 -0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1936 1068.0365 1084.6801 Red. masses -- 1.8445 6.4811 2.4135 Frc consts -- 1.1940 4.3558 1.6731 IR Inten -- 78.8395 151.1769 78.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 -0.03 -0.11 -0.01 0.02 0.03 0.00 2 6 -0.08 0.04 -0.01 0.11 -0.03 -0.02 -0.03 -0.05 0.01 3 6 -0.06 0.02 0.00 0.12 0.01 -0.01 -0.04 -0.01 -0.01 4 6 0.02 -0.07 -0.01 -0.03 0.11 0.01 0.03 -0.03 -0.01 5 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 6 1 0.09 0.02 0.08 -0.21 0.00 0.05 0.11 -0.05 -0.07 7 1 0.15 -0.01 0.02 -0.24 0.06 0.00 0.08 -0.03 0.01 8 1 -0.03 0.05 0.00 0.11 -0.21 -0.03 -0.03 0.11 0.02 9 8 0.04 0.03 0.02 -0.04 -0.04 -0.01 0.13 0.08 0.09 10 16 -0.05 -0.01 0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 11 8 0.08 0.00 -0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 12 6 0.04 0.06 -0.01 -0.07 -0.11 -0.02 0.02 0.06 0.04 13 6 0.05 -0.08 0.06 -0.08 0.10 0.02 0.02 0.00 -0.06 14 6 -0.06 -0.04 -0.02 0.03 0.07 0.01 -0.16 -0.10 -0.13 15 1 -0.10 -0.04 -0.15 0.36 0.05 0.34 -0.33 -0.05 -0.23 16 1 0.09 0.09 0.04 -0.29 -0.03 -0.12 0.21 -0.01 0.04 17 6 0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.03 0.01 0.03 18 1 -0.60 0.03 -0.04 0.20 -0.03 0.10 0.52 -0.04 0.06 19 1 0.65 0.06 0.12 -0.09 0.11 -0.03 -0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.0248 1131.3981 1150.4657 Red. masses -- 2.5052 1.3014 1.4232 Frc consts -- 1.7991 0.9815 1.1099 IR Inten -- 7.1154 20.6100 8.3810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 4 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 5 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 6 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 7 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 8 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 9 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 10 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 12 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 13 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 14 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 16 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 17 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8445 1199.9477 1236.7661 Red. masses -- 1.4210 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1078 IR Inten -- 9.1100 54.9016 25.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 4 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 5 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 6 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 7 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 8 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 9 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 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 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 13 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 18 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 19 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 34 35 36 A A A Frequencies -- 1245.9205 1265.1548 1268.5891 Red. masses -- 1.2915 1.2158 1.1291 Frc consts -- 1.1812 1.1465 1.0706 IR Inten -- 29.8945 18.2838 26.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 -0.08 0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 -0.01 0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 4 6 0.01 -0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 5 1 0.34 0.42 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 6 1 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 7 1 -0.28 0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 8 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 9 8 0.00 0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 10 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.08 -0.02 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 13 6 -0.06 -0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 14 6 0.01 0.01 0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 15 1 -0.27 0.05 -0.05 -0.40 -0.03 -0.47 -0.45 0.17 0.48 16 1 -0.27 0.11 -0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 18 1 0.45 0.04 -0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 0.31 0.26 0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8667 1294.1270 1354.0965 Red. masses -- 1.8489 1.5697 4.1431 Frc consts -- 1.7650 1.5489 4.4758 IR Inten -- 24.4710 39.5854 5.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 4 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 5 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 6 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 7 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 8 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 9 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 13 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 19 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 40 41 42 A A A Frequencies -- 1490.1664 1532.3151 1638.7686 Red. masses -- 4.9339 5.0436 10.4080 Frc consts -- 6.4551 6.9772 16.4685 IR Inten -- 14.7176 38.8990 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 -0.06 -0.33 -0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 -0.13 0.19 0.03 3 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 0.15 -0.21 -0.03 4 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 -0.16 0.45 0.05 5 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 0.11 0.02 -0.01 6 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 0.03 0.08 0.00 7 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 -0.10 -0.09 0.00 8 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 0.06 -0.12 -0.02 9 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 16 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 0.26 0.04 -0.03 -0.16 0.23 0.03 0.04 0.38 0.02 13 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 0.13 -0.47 -0.05 14 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 -0.03 0.00 15 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 0.17 -0.03 -0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 0.03 0.04 0.00 0.02 17 6 0.08 0.00 -0.01 0.09 0.06 -0.01 -0.01 0.03 0.01 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 0.23 -0.01 -0.04 19 1 0.01 0.04 0.00 0.08 0.01 0.02 0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1649.8943 2652.9907 2655.3336 Red. masses -- 10.9566 1.0843 1.0856 Frc consts -- 17.5727 4.4963 4.5099 IR Inten -- 16.7968 66.6361 88.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 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 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 -0.01 0.01 0.02 -0.03 -0.03 -0.04 0.06 15 1 -0.12 0.02 -0.01 -0.04 -0.23 0.04 0.09 0.52 -0.10 16 1 0.02 -0.07 0.02 -0.13 0.01 0.31 0.28 -0.01 -0.68 17 6 -0.03 -0.01 0.01 -0.01 0.04 0.07 0.00 0.02 0.03 18 1 0.00 0.00 0.02 -0.04 -0.51 -0.15 -0.02 -0.23 -0.07 19 1 -0.04 -0.02 -0.03 0.16 0.08 -0.71 0.07 0.03 -0.32 46 47 48 A A A Frequencies -- 2719.9752 2734.3097 2747.4161 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4741 89.7514 14.0391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 6 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 7 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 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 0.01 -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 0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 16 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0864 2757.7807 2766.7475 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7222 213.2493 135.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 4 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 5 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 6 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 7 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 10 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.072662621.008703181.23311 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42549 0.68857 0.56731 Zero-point vibrational energy 356046.6 (Joules/Mol) 85.09717 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.28 166.44 211.68 340.54 389.63 (Kelvin) 426.64 490.78 505.57 620.29 641.21 674.25 803.28 832.31 925.75 995.90 1068.77 1148.73 1195.63 1241.31 1267.97 1298.28 1365.59 1397.92 1416.99 1508.11 1536.66 1560.61 1588.44 1627.83 1655.26 1664.44 1726.45 1779.43 1792.60 1820.27 1825.21 1831.37 1861.96 1948.24 2144.01 2204.66 2357.82 2373.83 3817.06 3820.43 3913.43 3934.06 3952.91 3959.63 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.340 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645428D-46 -46.190152 -106.356756 Total V=0 0.153616D+17 16.186436 37.270646 Vib (Bot) 0.845567D-60 -60.072852 -138.322854 Vib (Bot) 1 0.448900D+01 0.652150 1.501631 Vib (Bot) 2 0.176832D+01 0.247561 0.570031 Vib (Bot) 3 0.137935D+01 0.139676 0.321616 Vib (Bot) 4 0.829683D+00 -0.081088 -0.186712 Vib (Bot) 5 0.713367D+00 -0.146687 -0.337760 Vib (Bot) 6 0.642594D+00 -0.192063 -0.442243 Vib (Bot) 7 0.543976D+00 -0.264421 -0.608851 Vib (Bot) 8 0.524578D+00 -0.280190 -0.645161 Vib (Bot) 9 0.403796D+00 -0.393838 -0.906845 Vib (Bot) 10 0.386146D+00 -0.413249 -0.951541 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278838D+00 -0.554648 -1.277125 Vib (Bot) 13 0.263815D+00 -0.578701 -1.332508 Vib (V=0) 0.201250D+03 2.303736 5.304548 Vib (V=0) 1 0.501676D+01 0.700424 1.612785 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146870D+01 0.166932 0.384375 Vib (V=0) 5 0.137114D+01 0.137083 0.315645 Vib (V=0) 6 0.131420D+01 0.118663 0.273231 Vib (V=0) 7 0.123886D+01 0.093021 0.214189 Vib (V=0) 8 0.122469D+01 0.088028 0.202691 Vib (V=0) 9 0.114269D+01 0.057929 0.133386 Vib (V=0) 10 0.113175D+01 0.053751 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030395 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891633D+06 5.950186 13.700810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009457 -0.000003179 0.000000299 2 6 -0.000017503 0.000003163 0.000001373 3 6 -0.000008634 -0.000003548 0.000001774 4 6 0.000005792 0.000005055 -0.000001299 5 1 -0.000001029 0.000000952 -0.000001023 6 1 0.000001859 -0.000000701 0.000000784 7 1 0.000001849 -0.000001987 -0.000000524 8 1 0.000001283 -0.000001004 0.000000593 9 8 0.000002119 -0.000000060 -0.000000468 10 16 -0.000022453 0.000002004 0.000011376 11 8 0.000011478 -0.000001768 -0.000013279 12 6 0.000002797 -0.000000905 0.000000706 13 6 0.000009071 0.000004770 -0.000001451 14 6 -0.000009236 -0.000001077 0.000003237 15 1 0.000002213 -0.000003577 0.000001523 16 1 0.000003953 -0.000002368 -0.000001930 17 6 0.000002786 0.000017197 -0.000005565 18 1 0.000002981 -0.000009048 0.000001235 19 1 0.000001218 -0.000003921 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022453 RMS 0.000006282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017198 RMS 0.000003092 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19370 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38440 0.40294 Eigenvalues --- 0.48165 0.49194 0.52694 0.53119 0.53609 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 55.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00001 0.00000 -0.00004 -0.00004 2.63724 R2 2.64467 0.00000 0.00000 0.00002 0.00002 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R5 2.65587 0.00001 0.00000 0.00003 0.00003 2.65590 R6 2.63828 -0.00001 0.00000 -0.00003 -0.00003 2.63825 R7 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R8 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R10 3.17316 -0.00001 0.00000 -0.00003 -0.00003 3.17314 R11 2.70754 0.00000 0.00000 0.00001 0.00001 2.70755 R12 2.76833 0.00002 0.00000 0.00004 0.00004 2.76838 R13 3.47988 -0.00001 0.00000 -0.00003 -0.00003 3.47985 R14 2.66180 0.00000 0.00000 -0.00002 -0.00002 2.66178 R15 2.83890 -0.00001 0.00000 -0.00002 -0.00002 2.83888 R16 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R17 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R18 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 R19 2.08980 0.00001 0.00000 0.00004 0.00004 2.08984 R20 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A3 2.09282 0.00000 0.00000 -0.00002 -0.00002 2.09280 A4 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A5 2.09960 0.00000 0.00000 0.00001 0.00001 2.09960 A6 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A7 2.09138 0.00000 0.00000 0.00002 0.00002 2.09141 A8 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A9 2.09337 0.00000 0.00000 -0.00002 -0.00002 2.09334 A10 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A11 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A12 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A13 2.08415 0.00000 0.00000 -0.00002 -0.00002 2.08414 A14 1.91203 0.00000 0.00000 0.00002 0.00002 1.91205 A15 1.77644 0.00000 0.00000 0.00002 0.00002 1.77646 A16 1.80194 -0.00001 0.00000 -0.00006 -0.00006 1.80188 A17 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A18 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A19 2.08058 0.00000 0.00000 0.00000 0.00000 2.08057 A20 2.08227 0.00000 0.00000 -0.00002 -0.00002 2.08226 A21 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A22 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A23 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A26 1.97785 0.00000 0.00000 0.00002 0.00002 1.97787 A27 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A28 1.90220 0.00000 0.00000 0.00003 0.00003 1.90223 A29 1.98119 0.00000 0.00000 -0.00002 -0.00002 1.98117 A30 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A31 1.89509 0.00000 0.00000 0.00002 0.00002 1.89511 A32 1.96183 0.00000 0.00000 0.00001 0.00001 1.96184 A33 1.91811 0.00000 0.00000 0.00005 0.00005 1.91816 A34 1.82837 0.00000 0.00000 -0.00007 -0.00007 1.82830 D1 -3.13720 0.00000 0.00000 -0.00003 -0.00003 -3.13724 D2 -0.00433 0.00000 0.00000 -0.00003 -0.00003 -0.00436 D3 0.00291 0.00000 0.00000 -0.00005 -0.00005 0.00286 D4 3.13578 0.00000 0.00000 -0.00004 -0.00004 3.13574 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00002 0.00002 3.13665 D7 3.13219 0.00000 0.00000 0.00003 0.00003 3.13221 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 0.01698 0.00000 0.00000 0.00002 0.00002 0.01700 D10 -3.09355 0.00000 0.00000 -0.00001 -0.00001 -3.09356 D11 -3.13336 0.00000 0.00000 0.00003 0.00003 -3.13333 D12 0.03930 0.00000 0.00000 0.00000 0.00000 0.03930 D13 -3.12608 0.00000 0.00000 -0.00001 -0.00001 -3.12609 D14 0.00960 0.00000 0.00000 -0.00002 -0.00002 0.00957 D15 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D16 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13424 D17 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D18 -3.10251 0.00000 0.00000 -0.00001 -0.00001 -3.10252 D19 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D20 0.03684 0.00000 0.00000 0.00001 0.00001 0.03685 D21 1.43334 0.00000 0.00000 0.00001 0.00001 1.43336 D22 -0.46573 0.00000 0.00000 0.00006 0.00006 -0.46567 D23 1.10372 0.00000 0.00000 -0.00002 -0.00002 1.10369 D24 -3.07663 0.00000 0.00000 -0.00001 -0.00001 -3.07664 D25 -1.05440 0.00000 0.00000 0.00000 0.00000 -1.05441 D26 -0.41582 0.00000 0.00000 -0.00005 -0.00005 -0.41587 D27 -2.59349 0.00000 0.00000 -0.00006 -0.00006 -2.59354 D28 1.72288 0.00000 0.00000 0.00002 0.00002 1.72290 D29 -2.39844 0.00000 0.00000 -0.00006 -0.00006 -2.39850 D30 1.70708 0.00000 0.00000 -0.00006 -0.00006 1.70701 D31 -0.25974 0.00000 0.00000 0.00001 0.00001 -0.25973 D32 -0.01455 0.00000 0.00000 0.00000 0.00000 -0.01456 D33 3.09584 0.00000 0.00000 0.00003 0.00003 3.09587 D34 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D35 -0.08473 0.00000 0.00000 0.00003 0.00003 -0.08471 D36 2.26241 0.00000 0.00000 -0.00004 -0.00004 2.26237 D37 0.27640 0.00000 0.00000 -0.00003 -0.00003 0.27637 D38 -1.89234 0.00000 0.00000 -0.00009 -0.00009 -1.89243 D39 -0.83993 0.00000 0.00000 -0.00004 -0.00004 -0.83997 D40 -2.82594 0.00000 0.00000 -0.00003 -0.00003 -2.82597 D41 1.28851 0.00000 0.00000 -0.00009 -0.00009 1.28842 D42 -2.46507 0.00000 0.00000 0.00005 0.00005 -2.46502 D43 -0.33673 0.00000 0.00000 0.00004 0.00004 -0.33669 D44 1.69218 0.00000 0.00000 0.00000 0.00000 1.69218 D45 0.70797 0.00000 0.00000 0.00002 0.00002 0.70799 D46 2.83631 0.00000 0.00000 0.00001 0.00001 2.83632 D47 -1.41796 0.00000 0.00000 -0.00004 -0.00004 -1.41800 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.596003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4054 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(9,10) 1.6792 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4328 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4649 -DE/DX = 0.0 ! ! R13 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.5023 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4836 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8751 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9099 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.7393 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.298 -DE/DX = 0.0 ! ! A6 A(6,2,13) 119.9608 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.8275 -DE/DX = 0.0 ! ! A8 A(4,3,12) 120.2314 -DE/DX = 0.0 ! ! A9 A(7,3,12) 119.941 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9002 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0519 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0471 -DE/DX = 0.0 ! ! A13 A(10,9,14) 119.4132 -DE/DX = 0.0 ! ! A14 A(9,10,11) 109.5513 -DE/DX = 0.0 ! ! A15 A(9,10,17) 101.7823 -DE/DX = 0.0 ! ! A16 A(11,10,17) 103.2433 -DE/DX = 0.0 ! ! A17 A(3,12,13) 120.04 -DE/DX = 0.0 ! ! A18 A(3,12,14) 120.7133 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.2084 -DE/DX = 0.0 ! ! A20 A(2,13,12) 119.3054 -DE/DX = 0.0 ! ! A21 A(2,13,17) 120.1253 -DE/DX = 0.0 ! ! A22 A(12,13,17) 120.5451 -DE/DX = 0.0 ! ! A23 A(9,14,12) 108.9222 -DE/DX = 0.0 ! ! A24 A(9,14,15) 102.8275 -DE/DX = 0.0 ! ! A25 A(9,14,16) 109.7408 -DE/DX = 0.0 ! ! A26 A(12,14,15) 113.3227 -DE/DX = 0.0 ! ! A27 A(12,14,16) 112.5724 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9883 -DE/DX = 0.0 ! ! A29 A(10,17,13) 113.5137 -DE/DX = 0.0 ! ! A30 A(10,17,18) 107.2464 -DE/DX = 0.0 ! ! A31 A(10,17,19) 108.5805 -DE/DX = 0.0 ! ! A32 A(13,17,18) 112.4046 -DE/DX = 0.0 ! ! A33 A(13,17,19) 109.8997 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.7486 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -0.2483 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.1665 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.6668 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.6238 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.7154 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4611 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.1997 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.9727 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -177.2476 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -179.5281 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) 2.2516 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.111 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.5498 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 0.761 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -179.5782 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -0.0288 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -177.761 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.8431 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 2.1109 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 82.1245 -DE/DX = 0.0 ! ! D22 D(14,9,10,17) -26.6843 -DE/DX = 0.0 ! ! D23 D(10,9,14,12) 63.2383 -DE/DX = 0.0 ! ! D24 D(10,9,14,15) -176.2778 -DE/DX = 0.0 ! ! D25 D(10,9,14,16) -60.4129 -DE/DX = 0.0 ! ! D26 D(9,10,17,13) -23.8248 -DE/DX = 0.0 ! ! D27 D(9,10,17,18) -148.5959 -DE/DX = 0.0 ! ! D28 D(9,10,17,19) 98.714 -DE/DX = 0.0 ! ! D29 D(11,10,17,13) -137.4207 -DE/DX = 0.0 ! ! D30 D(11,10,17,18) 97.8082 -DE/DX = 0.0 ! ! D31 D(11,10,17,19) -14.8819 -DE/DX = 0.0 ! ! D32 D(3,12,13,2) -0.8339 -DE/DX = 0.0 ! ! D33 D(3,12,13,17) 177.3788 -DE/DX = 0.0 ! ! D34 D(14,12,13,2) 176.9324 -DE/DX = 0.0 ! ! D35 D(14,12,13,17) -4.8549 -DE/DX = 0.0 ! ! D36 D(3,12,14,9) 129.6263 -DE/DX = 0.0 ! ! D37 D(3,12,14,15) 15.8365 -DE/DX = 0.0 ! ! D38 D(3,12,14,16) -108.4231 -DE/DX = 0.0 ! ! D39 D(13,12,14,9) -48.1245 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -161.9143 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 73.826 -DE/DX = 0.0 ! ! D42 D(2,13,17,10) -141.2383 -DE/DX = 0.0 ! ! D43 D(2,13,17,18) -19.2934 -DE/DX = 0.0 ! ! D44 D(2,13,17,19) 96.9548 -DE/DX = 0.0 ! ! D45 D(12,13,17,10) 40.5637 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) 162.5086 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:03:27 2018.