Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7916. 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 16-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39216 -0.42484 0. C 1.62378 -0.74507 0.57173 C 2.67387 0.18765 0.55897 C 2.48089 1.44711 -0.03992 C 1.24048 1.75544 -0.61908 C 0.19905 0.82691 -0.59581 H -0.41836 -1.1522 0.01198 H 1.77353 -1.72395 1.02341 H 1.08839 2.7239 -1.09456 H -0.76031 1.07319 -1.04697 O 4.9101 1.98301 -0.1091 S 5.29475 0.35671 -0.05749 O 5.01732 -0.33357 -1.31224 C 3.56643 2.48314 -0.06316 H 3.49548 3.1415 -0.95482 H 3.53886 3.10586 0.85687 C 3.9983 -0.1546 1.13788 H 4.17135 0.37757 2.09187 H 4.09975 -1.23135 1.35943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,17) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,14) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.672 estimate D2E/DX2 ! ! R14 R(11,14) 1.4345 estimate D2E/DX2 ! ! R15 R(12,13) 1.4587 estimate D2E/DX2 ! ! R16 R(12,17) 1.8361 estimate D2E/DX2 ! ! R17 R(14,15) 1.1106 estimate D2E/DX2 ! ! R18 R(14,16) 1.1113 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1004 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9465 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9521 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2559 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8655 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8773 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6986 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6677 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6123 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5571 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.6676 estimate D2E/DX2 ! ! A12 A(5,4,14) 118.7715 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4384 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9209 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.6402 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9474 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0235 estimate D2E/DX2 ! ! A19 A(12,11,14) 123.6167 estimate D2E/DX2 ! ! A20 A(11,12,13) 112.9534 estimate D2E/DX2 ! ! A21 A(11,12,17) 97.3845 estimate D2E/DX2 ! ! A22 A(13,12,17) 107.0943 estimate D2E/DX2 ! ! A23 A(4,14,11) 115.9354 estimate D2E/DX2 ! ! A24 A(4,14,15) 112.0509 estimate D2E/DX2 ! ! A25 A(4,14,16) 110.8588 estimate D2E/DX2 ! ! A26 A(11,14,15) 103.9337 estimate D2E/DX2 ! ! A27 A(11,14,16) 104.1891 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3236 estimate D2E/DX2 ! ! A29 A(3,17,12) 108.1606 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.3961 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.6364 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.4869 estimate D2E/DX2 ! ! A33 A(12,17,19) 109.7174 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2661 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9488 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6191 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.5683 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0106 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3129 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.6218 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.2723 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.9634 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0709 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.2098 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.256 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -2.4633 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 133.2282 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -107.6323 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 11.7959 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -45.0821 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 74.0574 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -166.5144 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4517 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.2767 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -178.8499 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 1.4217 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 30.9701 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 150.0411 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -87.5199 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -149.7437 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -30.6727 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 91.7663 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9938 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.2807 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.277 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 74.7636 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -37.3707 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -3.2532 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -126.6744 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 118.8446 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 59.2823 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -61.6818 estimate D2E/DX2 ! ! D44 D(11,12,17,19) -177.4982 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -57.5433 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -178.5074 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 65.6763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392157 -0.424837 0.000000 2 6 0 1.623781 -0.745069 0.571732 3 6 0 2.673875 0.187652 0.558967 4 6 0 2.480892 1.447114 -0.039923 5 6 0 1.240476 1.755443 -0.619078 6 6 0 0.199053 0.826912 -0.595809 7 1 0 -0.418355 -1.152198 0.011980 8 1 0 1.773527 -1.723954 1.023413 9 1 0 1.088392 2.723897 -1.094560 10 1 0 -0.760309 1.073188 -1.046973 11 8 0 4.910098 1.983012 -0.109096 12 16 0 5.294747 0.356706 -0.057488 13 8 0 5.017320 -0.333575 -1.312242 14 6 0 3.566431 2.483135 -0.063157 15 1 0 3.495479 3.141496 -0.954823 16 1 0 3.538856 3.105858 0.856867 17 6 0 3.998299 -0.154603 1.137878 18 1 0 4.171353 0.377568 2.091867 19 1 0 4.099747 -1.231347 1.359426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427720 1.404574 0.000000 4 C 2.805104 2.431960 1.407891 0.000000 5 C 2.420026 2.795981 2.429072 1.403253 0.000000 6 C 1.399697 2.421596 2.804800 2.429084 1.395447 7 H 1.089095 2.156246 3.414129 3.894194 3.406513 8 H 2.154823 1.088419 2.163463 3.418585 3.884343 9 H 3.405485 3.885472 3.417667 2.163675 1.089548 10 H 2.160650 3.407367 3.893178 3.414580 2.156782 11 O 5.120686 4.325024 2.944541 2.488577 3.711872 12 S 4.964827 3.884047 2.697696 3.017794 4.325386 13 O 4.808580 3.903177 3.043819 3.350092 4.371387 14 C 4.305381 3.820769 2.540263 1.500758 2.499730 15 H 4.822969 4.575916 3.419326 2.176548 2.668128 16 H 4.806427 4.310273 3.058245 2.162164 3.047062 17 C 3.791049 2.511475 1.485387 2.501047 3.786919 18 H 4.393414 3.171947 2.151346 2.923374 4.223482 19 H 4.030474 2.643357 2.165041 3.428268 4.583756 6 7 8 9 10 6 C 0.000000 7 H 2.160434 0.000000 8 H 3.407017 2.480776 0.000000 9 H 2.153655 4.303351 4.973791 0.000000 10 H 1.088382 2.488103 4.304745 2.478871 0.000000 11 O 4.875182 6.183576 4.986206 4.015655 5.819013 12 S 5.145579 5.909412 4.230424 4.936855 6.177065 13 O 5.007565 5.654226 4.232095 4.983171 5.952340 14 C 3.790254 5.394424 4.700504 2.694891 4.655805 15 H 4.043837 5.889704 5.527309 2.447036 4.732665 16 H 4.296295 5.874044 5.145018 3.155746 5.122419 17 C 4.289908 4.665798 2.724991 4.662306 5.378233 18 H 4.817124 5.266074 3.362671 5.016296 5.887062 19 H 4.824395 4.715413 2.401430 5.543849 5.892519 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612591 1.458719 0.000000 14 C 1.434460 2.740221 3.405752 0.000000 15 H 2.014569 3.434768 3.810494 1.110649 0.000000 16 H 2.018458 3.387777 4.326730 1.111300 1.812560 17 C 2.637370 1.836059 2.659610 2.930300 3.936559 18 H 2.822664 2.425320 3.579014 3.073023 4.168744 19 H 3.625649 2.440816 2.964076 4.013171 4.984240 16 17 18 19 16 H 0.000000 17 C 3.304642 0.000000 18 H 3.060857 1.106006 0.000000 19 H 4.402103 1.103971 1.769238 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 2.823331 -0.914206 0.155682 2 6 0 1.608917 -1.421590 -0.307010 3 6 0 0.509615 -0.567214 -0.492496 4 6 0 0.635860 0.804789 -0.202971 5 6 0 1.859729 1.302780 0.269543 6 6 0 2.950107 0.449599 0.443984 7 1 0 3.672223 -1.581376 0.298494 8 1 0 1.511091 -2.484748 -0.518621 9 1 0 1.960544 2.361421 0.506677 10 1 0 3.896257 0.843088 0.810784 11 8 0 -1.818670 1.214677 -0.219965 12 16 0 -2.114319 -0.397408 0.110583 13 8 0 -1.795136 -0.763941 1.485952 14 6 0 -0.504425 1.760097 -0.401493 15 1 0 -0.466213 2.609298 0.313308 16 1 0 -0.514164 2.154178 -1.440528 17 6 0 -0.796287 -1.102495 -0.955606 18 1 0 -1.001545 -0.814702 -2.003601 19 1 0 -0.839719 -2.205085 -0.921542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719999 0.7881938 0.6594002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5175783239 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) = -0.772083178762E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125178 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164455 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850090 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.585864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777257 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675143 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010963 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853546 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860776 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807124 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810778 Mulliken charges: 1 1 C -0.111141 2 C -0.194252 3 C 0.100498 4 C -0.111340 5 C -0.125178 6 C -0.164455 7 H 0.145569 8 H 0.153797 9 H 0.147115 10 H 0.149910 11 O -0.585864 12 S 1.222743 13 O -0.675143 14 C -0.010963 15 H 0.146454 16 H 0.139224 17 C -0.609071 18 H 0.192876 19 H 0.189222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034428 2 C -0.040455 3 C 0.100498 4 C -0.111340 5 C 0.021936 6 C -0.014545 11 O -0.585864 12 S 1.222743 13 O -0.675143 14 C 0.274715 17 C -0.226973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 0.1607 Z= -3.7751 Tot= 3.8287 N-N= 3.445175783239D+02 E-N=-6.173571444249D+02 KE=-3.445381761538D+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 -0.000059255 0.000035025 0.000098926 2 6 -0.000042523 0.000026606 0.000033565 3 6 -0.000021046 -0.000042936 -0.000045840 4 6 0.000026749 -0.000000995 -0.000070275 5 6 -0.000027576 -0.000038167 -0.000018404 6 6 -0.000034242 0.000033843 0.000064501 7 1 0.000002465 0.000013789 0.000014431 8 1 -0.000003284 0.000005413 0.000004436 9 1 -0.000001936 -0.000005946 -0.000002652 10 1 0.000000895 0.000005022 0.000010992 11 8 -0.000216371 0.000117905 0.000249814 12 16 0.000074380 -0.000019884 0.000052403 13 8 0.000108999 0.000198661 -0.000022946 14 6 0.000134144 0.000024303 -0.000185326 15 1 0.000058515 -0.000153732 0.000127090 16 1 0.000020935 -0.000098932 -0.000210927 17 6 -0.000013974 -0.000083842 -0.000066134 18 1 -0.000004882 -0.000022257 -0.000015685 19 1 -0.000001994 0.000006124 -0.000017968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249814 RMS 0.000082202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263574 RMS 0.000093809 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21044 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33027 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39567 0.40418 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.14213143D-05 EMin= 1.07691839D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690348 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66053 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65176 0.00003 0.00000 0.00012 0.00012 2.65188 R9 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R14 2.71074 -0.00023 0.00000 -0.00075 -0.00075 2.70999 R15 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R16 3.46965 0.00010 0.00000 0.00051 0.00051 3.47016 R17 2.09882 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R19 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R20 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 A1 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09886 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10605 0.00008 0.00000 -0.00063 -0.00063 2.10542 A9 2.08763 -0.00007 0.00000 0.00101 0.00100 2.08862 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12350 -0.00007 0.00000 0.00072 0.00071 2.12421 A12 2.07295 0.00007 0.00000 -0.00061 -0.00061 2.07235 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08812 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09337 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09480 0.00000 0.00000 0.00004 0.00005 2.09485 A19 2.15752 0.00002 0.00000 0.00046 0.00045 2.15796 A20 1.97141 -0.00016 0.00000 -0.00119 -0.00119 1.97022 A21 1.69968 -0.00009 0.00000 0.00057 0.00056 1.70024 A22 1.86915 0.00026 0.00000 0.00176 0.00176 1.87090 A23 2.02345 0.00023 0.00000 0.00176 0.00175 2.02521 A24 1.95566 0.00004 0.00000 0.00049 0.00049 1.95615 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.81398 -0.00003 0.00000 0.00006 0.00007 1.81405 A27 1.81844 -0.00017 0.00000 -0.00132 -0.00132 1.81713 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88776 0.00022 0.00000 0.00292 0.00291 1.89067 A30 1.94423 -0.00007 0.00000 -0.00113 -0.00113 1.94310 A31 1.96588 -0.00005 0.00000 -0.00012 -0.00012 1.96576 A32 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A33 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A34 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12878 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11754 -0.00008 0.00000 -0.00621 -0.00621 -3.12375 D11 3.12889 0.00002 0.00000 0.00180 0.00180 3.13069 D12 0.01681 -0.00002 0.00000 -0.00306 -0.00305 0.01376 D13 -0.00124 -0.00003 0.00000 -0.00136 -0.00136 -0.00260 D14 3.12780 -0.00008 0.00000 -0.00626 -0.00626 3.12154 D15 3.11115 0.00001 0.00000 0.00341 0.00342 3.11457 D16 -0.04299 -0.00004 0.00000 -0.00149 -0.00149 -0.04448 D17 2.32527 0.00024 0.00000 0.01170 0.01170 2.33697 D18 -1.87854 0.00011 0.00000 0.01085 0.01085 -1.86768 D19 0.20588 0.00006 0.00000 0.00932 0.00932 0.21520 D20 -0.78683 0.00020 0.00000 0.00687 0.00687 -0.77996 D21 1.29255 0.00007 0.00000 0.00603 0.00603 1.29857 D22 -2.90622 0.00002 0.00000 0.00449 0.00449 -2.90173 D23 0.00788 0.00008 0.00000 0.00299 0.00300 0.01088 D24 -3.12897 0.00000 0.00000 -0.00066 -0.00065 -3.12962 D25 -3.12152 0.00013 0.00000 0.00775 0.00774 -3.11377 D26 0.02481 0.00005 0.00000 0.00410 0.00409 0.02891 D27 0.54053 -0.00017 0.00000 -0.00679 -0.00679 0.53374 D28 2.61871 -0.00001 0.00000 -0.00503 -0.00503 2.61368 D29 -1.52751 -0.00003 0.00000 -0.00560 -0.00560 -1.53311 D30 -2.61352 -0.00022 0.00000 -0.01165 -0.01166 -2.62518 D31 -0.53534 -0.00006 0.00000 -0.00989 -0.00989 -0.54523 D32 1.60162 -0.00009 0.00000 -0.01046 -0.01046 1.59117 D33 -0.00783 -0.00005 0.00000 -0.00191 -0.00191 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00123 0.00123 -0.00361 D37 1.30487 0.00019 0.00000 -0.00091 -0.00091 1.30396 D38 -0.65224 -0.00001 0.00000 -0.00281 -0.00281 -0.65505 D39 -0.05678 0.00021 0.00000 0.00860 0.00860 -0.04817 D40 -2.21089 0.00004 0.00000 0.00684 0.00684 -2.20404 D41 2.07423 0.00010 0.00000 0.00755 0.00754 2.08177 D42 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02987 D43 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08074 D44 -3.09793 -0.00003 0.00000 -0.00284 -0.00284 -3.10077 D45 -1.00432 -0.00001 0.00000 -0.00426 -0.00426 -1.00858 D46 -3.11554 0.00006 0.00000 -0.00365 -0.00365 -3.11919 D47 1.14627 0.00011 0.00000 -0.00231 -0.00231 1.14396 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036095 0.001800 NO RMS Displacement 0.006902 0.001200 NO Predicted change in Energy=-1.074354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388987 -0.422929 0.004271 2 6 0 1.622424 -0.745542 0.570710 3 6 0 2.674422 0.185063 0.554015 4 6 0 2.481753 1.444565 -0.045158 5 6 0 1.240389 1.753957 -0.621863 6 6 0 0.196664 0.828223 -0.592904 7 1 0 -0.423394 -1.148080 0.021142 8 1 0 1.771240 -1.723801 1.024038 9 1 0 1.088283 2.722575 -1.096991 10 1 0 -0.763988 1.076388 -1.040257 11 8 0 4.911065 1.986449 -0.100614 12 16 0 5.300887 0.361522 -0.050376 13 8 0 5.036420 -0.324489 -1.310196 14 6 0 3.565851 2.482183 -0.066231 15 1 0 3.499290 3.137219 -0.960283 16 1 0 3.531094 3.107892 0.851066 17 6 0 3.998017 -0.158275 1.134717 18 1 0 4.166432 0.369334 2.092017 19 1 0 4.099982 -1.235847 1.351879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.427980 1.404636 0.000000 4 C 2.805289 2.431934 1.408004 0.000000 5 C 2.419868 2.795653 2.429109 1.403316 0.000000 6 C 1.399638 2.421471 2.805061 2.429307 1.395415 7 H 1.089078 2.156254 3.414336 3.894365 3.406384 8 H 2.154719 1.088414 2.163428 3.418560 3.884018 9 H 3.405289 3.885147 3.417693 2.163659 1.089543 10 H 2.160635 3.407287 3.893434 3.414763 2.156775 11 O 5.124968 4.327772 2.945523 2.489633 3.714784 12 S 4.974446 3.891327 2.700878 3.020021 4.330487 13 O 4.830751 3.920518 3.051878 3.355026 4.382191 14 C 4.305475 3.821100 2.540888 1.500788 2.499363 15 H 4.824832 4.576286 3.418878 2.176674 2.670314 16 H 4.801729 4.309358 3.060238 2.161248 3.041380 17 C 3.791181 2.511261 1.485597 2.502051 3.787706 18 H 4.388105 3.166908 2.150698 2.926053 4.224223 19 H 4.030927 2.643656 2.165131 3.428555 4.583870 6 7 8 9 10 6 C 0.000000 7 H 2.160393 0.000000 8 H 3.406849 2.480659 0.000000 9 H 2.153522 4.303181 4.973475 0.000000 10 H 1.088376 2.488139 4.304620 2.478721 0.000000 11 O 4.879490 6.188421 4.988918 4.018496 5.823862 12 S 5.154148 5.920423 4.238082 4.941255 6.186566 13 O 5.026579 5.679818 4.250662 4.991778 5.973279 14 C 3.790038 5.394490 4.701023 2.694178 4.655372 15 H 4.046451 5.891895 5.527495 2.450218 4.735922 16 H 4.289565 5.868564 5.145120 3.148129 5.113887 17 C 4.290471 4.665688 2.724272 4.663300 5.378810 18 H 4.814400 5.259047 3.355405 5.018218 5.883886 19 H 4.824776 4.715877 2.401795 5.544042 5.892958 11 12 13 14 15 11 O 0.000000 12 S 1.671787 0.000000 13 O 2.611367 1.458664 0.000000 14 C 1.434063 2.740038 3.404032 0.000000 15 H 2.014054 3.431935 3.803766 1.110329 0.000000 16 H 2.016842 3.389294 4.326465 1.110925 1.811865 17 C 2.638094 1.836328 2.661486 2.932757 3.936754 18 H 2.824389 2.424231 3.579571 3.079426 4.174063 19 H 3.626401 2.441327 2.965491 4.014983 4.983034 16 17 18 19 16 H 0.000000 17 C 3.311543 0.000000 18 H 3.072997 1.105966 0.000000 19 H 4.409367 1.103956 1.768849 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 2.828974 -0.912976 0.154429 2 6 0 1.612951 -1.422983 -0.301072 3 6 0 0.511641 -0.570580 -0.484181 4 6 0 0.637283 0.802263 -0.197841 5 6 0 1.861982 1.302244 0.270589 6 6 0 2.954719 0.451276 0.440775 7 1 0 3.679776 -1.578477 0.293478 8 1 0 1.516240 -2.486420 -0.511768 9 1 0 1.962587 2.361577 0.504672 10 1 0 3.902000 0.846926 0.802275 11 8 0 -1.817835 1.214117 -0.230210 12 16 0 -2.118275 -0.395820 0.105515 13 8 0 -1.811947 -0.754180 1.485893 14 6 0 -0.501922 1.757916 -0.401075 15 1 0 -0.468000 2.606011 0.314757 16 1 0 -0.504900 2.153303 -1.439253 17 6 0 -0.793322 -1.108762 -0.947249 18 1 0 -0.993942 -0.828604 -1.998165 19 1 0 -0.836934 -2.211083 -0.905952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766432 0.7856919 0.6574263 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4177730135 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001482 0.000731 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772245873039E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002460 -0.000041289 -0.000033186 2 6 -0.000027347 0.000083108 0.000170112 3 6 0.000059740 0.000052692 -0.000008943 4 6 0.000050967 -0.000150733 0.000101794 5 6 -0.000023362 0.000087883 0.000164695 6 6 -0.000006409 0.000004305 -0.000017675 7 1 -0.000001976 0.000008166 0.000021235 8 1 0.000020017 -0.000027952 -0.000050386 9 1 0.000028043 -0.000022303 -0.000076815 10 1 0.000002620 0.000002675 -0.000004102 11 8 -0.000088705 0.000007625 0.000296665 12 16 -0.000024778 -0.000134058 0.000083137 13 8 -0.000010239 0.000130671 0.000042859 14 6 0.000099421 -0.000059678 -0.000288656 15 1 -0.000031682 -0.000086805 -0.000048277 16 1 -0.000040254 0.000079778 0.000000539 17 6 -0.000012067 0.000057462 -0.000311161 18 1 -0.000006940 0.000012692 0.000061925 19 1 0.000010491 -0.000004239 -0.000103760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311161 RMS 0.000093660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178634 RMS 0.000057181 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1275D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21103 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37594 0.39522 0.40648 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45048893D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08234 -1.08234 Iteration 1 RMS(Cart)= 0.01384703 RMS(Int)= 0.00010905 Iteration 2 RMS(Cart)= 0.00012952 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66066 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65188 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05898 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R14 2.70999 -0.00007 -0.00081 -0.00048 -0.00129 2.70870 R15 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R16 3.47016 -0.00018 0.00055 -0.00172 -0.00116 3.46900 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R20 2.08617 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09361 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A8 2.10542 -0.00001 -0.00068 -0.00153 -0.00217 2.10325 A9 2.08862 -0.00002 0.00108 0.00168 0.00268 2.09131 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08625 A11 2.12421 0.00003 0.00077 0.00185 0.00253 2.12674 A12 2.07235 -0.00005 -0.00066 -0.00176 -0.00236 2.06999 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09337 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 2.15796 -0.00002 0.00048 0.00031 0.00069 2.15865 A20 1.97022 -0.00011 -0.00129 -0.00199 -0.00327 1.96695 A21 1.70024 -0.00002 0.00061 0.00036 0.00090 1.70114 A22 1.87090 0.00005 0.00190 0.00050 0.00241 1.87331 A23 2.02521 0.00004 0.00190 0.00149 0.00328 2.02849 A24 1.95615 -0.00003 0.00053 -0.00083 -0.00028 1.95587 A25 1.93394 -0.00006 -0.00099 -0.00102 -0.00198 1.93196 A26 1.81405 0.00006 0.00007 0.00063 0.00074 1.81479 A27 1.81713 -0.00004 -0.00143 -0.00016 -0.00156 1.81557 A28 1.90786 0.00002 -0.00021 -0.00001 -0.00024 1.90762 A29 1.89067 0.00015 0.00315 0.00352 0.00662 1.89729 A30 1.94310 -0.00004 -0.00122 -0.00052 -0.00174 1.94136 A31 1.96576 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A32 1.89181 -0.00007 -0.00178 -0.00066 -0.00243 1.88939 A33 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 D1 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00320 0.00247 -3.12700 D3 -3.14040 -0.00001 0.00226 -0.00104 0.00122 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00146 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00104 -0.00098 -0.00111 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12375 0.00004 -0.00672 0.00196 -0.00475 -3.12850 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01376 0.00000 -0.00330 -0.00225 -0.00554 0.00822 D13 -0.00260 -0.00002 -0.00147 -0.00154 -0.00301 -0.00561 D14 3.12154 -0.00001 -0.00678 -0.00116 -0.00794 3.11360 D15 3.11457 -0.00004 0.00370 -0.00150 0.00221 3.11678 D16 -0.04448 -0.00003 -0.00161 -0.00112 -0.00272 -0.04720 D17 2.33697 0.00008 0.01266 0.00908 0.02177 2.35874 D18 -1.86768 0.00005 0.01175 0.01018 0.02192 -1.84576 D19 0.21520 0.00005 0.01008 0.00925 0.01934 0.23454 D20 -0.77996 0.00010 0.00744 0.00902 0.01648 -0.76348 D21 1.29857 0.00008 0.00652 0.01012 0.01664 1.31521 D22 -2.90173 0.00007 0.00486 0.00919 0.01406 -2.88768 D23 0.01088 0.00001 0.00324 0.00000 0.00325 0.01413 D24 -3.12962 0.00005 -0.00071 0.00450 0.00379 -3.12583 D25 -3.11377 0.00000 0.00838 -0.00041 0.00796 -3.10581 D26 0.02891 0.00004 0.00443 0.00409 0.00851 0.03742 D27 0.53374 -0.00014 -0.00735 -0.01342 -0.02079 0.51295 D28 2.61368 -0.00005 -0.00544 -0.01213 -0.01760 2.59609 D29 -1.53311 -0.00008 -0.00606 -0.01347 -0.01952 -1.55263 D30 -2.62518 -0.00013 -0.01262 -0.01302 -0.02565 -2.65083 D31 -0.54523 -0.00003 -0.01071 -0.01174 -0.02246 -0.56769 D32 1.59117 -0.00007 -0.01132 -0.01308 -0.02438 1.56679 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00188 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00133 -0.00291 -0.00158 -0.00519 D37 1.30396 0.00001 -0.00098 -0.00860 -0.00959 1.29438 D38 -0.65505 0.00000 -0.00304 -0.00873 -0.01173 -0.66678 D39 -0.04817 0.00015 0.00931 0.01794 0.02726 -0.02091 D40 -2.20404 0.00012 0.00741 0.01760 0.02501 -2.17903 D41 2.08177 0.00008 0.00817 0.01743 0.02559 2.10736 D42 1.02987 -0.00007 -0.00519 -0.00488 -0.01010 1.01977 D43 -1.08074 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D44 -3.10077 -0.00006 -0.00308 -0.00503 -0.00812 -3.10889 D45 -1.00858 0.00004 -0.00461 -0.00301 -0.00763 -1.01622 D46 -3.11919 0.00005 -0.00395 -0.00405 -0.00799 -3.12719 D47 1.14396 0.00006 -0.00250 -0.00316 -0.00565 1.13831 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058134 0.001800 NO RMS Displacement 0.013842 0.001200 NO Predicted change in Energy=-1.622647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383932 -0.419331 0.012529 2 6 0 1.619573 -0.744956 0.572332 3 6 0 2.674978 0.181693 0.548497 4 6 0 2.482951 1.441151 -0.050869 5 6 0 1.240136 1.752463 -0.623509 6 6 0 0.193138 0.830755 -0.587189 7 1 0 -0.431024 -1.141354 0.036218 8 1 0 1.767800 -1.723337 1.025631 9 1 0 1.089620 2.719745 -1.101910 10 1 0 -0.768683 1.081249 -1.030700 11 8 0 4.912472 1.993033 -0.079817 12 16 0 5.310913 0.370431 -0.036162 13 8 0 5.067184 -0.303309 -1.306550 14 6 0 3.564762 2.481097 -0.072716 15 1 0 3.507429 3.123451 -0.976140 16 1 0 3.514305 3.119066 0.835120 17 6 0 3.997466 -0.166526 1.128477 18 1 0 4.159304 0.347857 2.094255 19 1 0 4.099560 -1.246775 1.331483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395070 0.000000 3 C 2.428453 1.404681 0.000000 4 C 2.805582 2.431639 1.407959 0.000000 5 C 2.419569 2.794836 2.428927 1.403360 0.000000 6 C 1.399564 2.421172 2.805458 2.429705 1.395374 7 H 1.089051 2.156269 3.414694 3.894633 3.406199 8 H 2.154507 1.088430 2.163277 3.418227 3.883204 9 H 3.404962 3.884340 3.417443 2.163530 1.089568 10 H 2.160692 3.407126 3.893824 3.415073 2.156777 11 O 5.131831 4.331866 2.946541 2.491582 3.720151 12 S 4.990113 3.903888 2.706584 3.023909 4.338918 13 O 4.866854 3.951110 3.065790 3.361270 4.397617 14 C 4.305512 3.821946 2.542613 1.500760 2.497633 15 H 4.825454 4.574532 3.416348 2.176193 2.672934 16 H 4.795430 4.311582 3.068352 2.159645 3.027714 17 C 3.790366 2.509633 1.485465 2.503845 3.788778 18 H 4.378995 3.156062 2.149466 2.933771 4.228558 19 H 4.028671 2.641679 2.164029 3.427721 4.581891 6 7 8 9 10 6 C 0.000000 7 H 2.160424 0.000000 8 H 3.406485 2.480417 0.000000 9 H 2.153346 4.302997 4.972659 0.000000 10 H 1.088370 2.488432 4.304410 2.478513 0.000000 11 O 4.886760 6.196030 4.992232 4.023305 5.831899 12 S 5.167896 5.938061 4.250284 4.947162 6.201278 13 O 5.055680 5.721506 4.282696 5.000175 6.004201 14 C 3.788953 5.394472 4.702415 2.691194 4.653607 15 H 4.048736 5.892779 5.524921 2.454506 4.739061 16 H 4.276620 5.861318 5.151257 3.129001 5.096859 17 C 4.290803 4.664209 2.721332 4.664843 5.379142 18 H 4.811841 5.246368 3.339325 5.026360 5.881179 19 H 4.822610 4.713281 2.399533 5.542060 5.890619 11 12 13 14 15 11 O 0.000000 12 S 1.671376 0.000000 13 O 2.608063 1.458497 0.000000 14 C 1.433380 2.739578 3.395958 0.000000 15 H 2.013798 3.422752 3.779509 1.109991 0.000000 16 H 2.014927 3.397341 4.325602 1.110728 1.811279 17 C 2.638352 1.835715 2.663149 2.939388 3.936178 18 H 2.828508 2.421856 3.579628 3.098380 4.190011 19 H 3.626148 2.439915 2.964059 4.019306 4.977411 16 17 18 19 16 H 0.000000 17 C 3.333859 0.000000 18 H 3.111438 1.106123 0.000000 19 H 4.432773 1.103890 1.768684 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 2.838364 -0.910131 0.152969 2 6 0 1.620507 -1.424802 -0.292180 3 6 0 0.515292 -0.576491 -0.471052 4 6 0 0.639371 0.797828 -0.191411 5 6 0 1.865239 1.302056 0.269483 6 6 0 2.961735 0.455118 0.435200 7 1 0 3.692122 -1.572725 0.287499 8 1 0 1.525112 -2.489430 -0.497479 9 1 0 1.963639 2.362020 0.501759 10 1 0 3.909910 0.854703 0.789947 11 8 0 -1.816952 1.210987 -0.252723 12 16 0 -2.124685 -0.394124 0.097159 13 8 0 -1.838740 -0.732046 1.486857 14 6 0 -0.498520 1.754138 -0.398675 15 1 0 -0.473372 2.595258 0.325178 16 1 0 -0.487286 2.159320 -1.432802 17 6 0 -0.788102 -1.122486 -0.928941 18 1 0 -0.982192 -0.862221 -1.986343 19 1 0 -0.830761 -2.223853 -0.867742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851731 0.7817074 0.6543040 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2783096216 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003198 0.001194 0.000246 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772478372103E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000034619 -0.000079295 -0.000082036 2 6 -0.000043608 -0.000062675 0.000016939 3 6 0.000015346 0.000243987 -0.000054848 4 6 0.000109431 -0.000338435 0.000338370 5 6 -0.000061096 0.000117488 0.000029723 6 6 0.000019334 0.000000297 -0.000065768 7 1 -0.000006172 0.000006055 0.000021834 8 1 -0.000009676 -0.000020374 0.000010177 9 1 -0.000008448 0.000018601 -0.000010741 10 1 -0.000000801 0.000004898 0.000004353 11 8 0.000059729 0.000058292 0.000518449 12 16 -0.000103225 -0.000117108 0.000013242 13 8 -0.000153007 -0.000113264 -0.000054389 14 6 0.000064543 -0.000062154 -0.000391724 15 1 -0.000128259 0.000020322 -0.000265288 16 1 0.000011123 0.000234205 0.000174104 17 6 0.000189893 0.000197605 -0.000252575 18 1 -0.000031216 0.000032311 0.000137306 19 1 0.000041490 -0.000140757 -0.000087128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518449 RMS 0.000145781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307836 RMS 0.000085272 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6977D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21217 0.21716 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35604 0.38688 0.39691 0.40801 Eigenvalues --- 0.41478 0.44520 0.45348 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47211963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78711 -0.76238 -0.02473 Iteration 1 RMS(Cart)= 0.01693555 RMS(Int)= 0.00019077 Iteration 2 RMS(Cart)= 0.00022064 RMS(Int)= 0.00006090 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63623 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66066 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65246 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05898 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R14 2.70870 0.00007 -0.00104 -0.00040 -0.00145 2.70724 R15 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R16 3.46900 -0.00031 -0.00090 -0.00149 -0.00235 3.46664 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R19 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R20 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08656 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09361 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00016 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10059 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09153 A7 2.08847 0.00003 -0.00034 -0.00016 -0.00048 2.08798 A8 2.10325 -0.00005 -0.00172 -0.00112 -0.00272 2.10053 A9 2.09131 0.00002 0.00214 0.00128 0.00326 2.09457 A10 2.08625 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A11 2.12674 0.00016 0.00201 0.00213 0.00394 2.13067 A12 2.06999 -0.00017 -0.00187 -0.00190 -0.00362 2.06637 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10358 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08728 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 2.15865 -0.00008 0.00055 -0.00060 -0.00035 2.15830 A20 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96366 A21 1.70114 0.00012 0.00072 -0.00005 0.00051 1.70164 A22 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87517 A23 2.02849 -0.00015 0.00263 0.00084 0.00319 2.03168 A24 1.95587 -0.00010 -0.00021 -0.00094 -0.00109 1.95478 A25 1.93196 0.00008 -0.00158 0.00002 -0.00150 1.93046 A26 1.81479 0.00016 0.00058 0.00126 0.00194 1.81673 A27 1.81557 0.00001 -0.00126 -0.00132 -0.00250 1.81306 A28 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89729 -0.00007 0.00528 0.00138 0.00658 1.90386 A30 1.94136 0.00001 -0.00139 -0.00030 -0.00169 1.93967 A31 1.96442 0.00001 -0.00106 -0.00062 -0.00164 1.96278 A32 1.88939 0.00009 -0.00195 0.00039 -0.00156 1.88783 A33 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A34 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12700 0.00000 0.00192 -0.00104 0.00089 -3.12611 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00156 0.00008 0.00164 0.00892 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00249 D6 3.13318 0.00001 -0.00114 0.00069 -0.00046 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D8 -0.00111 -0.00001 -0.00077 -0.00043 -0.00120 -0.00231 D9 -0.00625 0.00001 0.00042 -0.00074 -0.00033 -0.00658 D10 -3.12850 0.00007 -0.00389 -0.00034 -0.00421 -3.13271 D11 3.13047 -0.00001 -0.00013 0.00119 0.00105 3.13152 D12 0.00822 0.00004 -0.00444 0.00159 -0.00283 0.00539 D13 -0.00561 0.00002 -0.00240 -0.00018 -0.00258 -0.00819 D14 3.11360 0.00008 -0.00640 0.00092 -0.00547 3.10813 D15 3.11678 -0.00004 0.00182 -0.00061 0.00121 3.11799 D16 -0.04720 0.00002 -0.00218 0.00049 -0.00167 -0.04887 D17 2.35874 -0.00008 0.01742 0.00600 0.02346 2.38220 D18 -1.84576 0.00000 0.01752 0.00717 0.02468 -1.82108 D19 0.23454 0.00004 0.01546 0.00678 0.02225 0.25679 D20 -0.76348 -0.00003 0.01314 0.00642 0.01961 -0.74387 D21 1.31521 0.00005 0.01324 0.00759 0.02083 1.33604 D22 -2.88768 0.00009 0.01118 0.00720 0.01839 -2.86928 D23 0.01413 -0.00003 0.00263 0.00097 0.00361 0.01774 D24 -3.12583 0.00001 0.00297 -0.00063 0.00234 -3.12349 D25 -3.10581 -0.00010 0.00646 -0.00015 0.00629 -3.09952 D26 0.03742 -0.00005 0.00680 -0.00175 0.00503 0.04244 D27 0.51295 -0.00009 -0.01653 -0.01456 -0.03114 0.48180 D28 2.59609 -0.00007 -0.01397 -0.01300 -0.02703 2.56906 D29 -1.55263 -0.00006 -0.01550 -0.01343 -0.02892 -1.58155 D30 -2.65083 -0.00002 -0.02048 -0.01345 -0.03396 -2.68478 D31 -0.56769 -0.00001 -0.01792 -0.01189 -0.02984 -0.59753 D32 1.56679 0.00000 -0.01945 -0.01232 -0.03173 1.53505 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.29438 -0.00022 -0.00757 -0.01302 -0.02059 1.27379 D38 -0.66678 -0.00007 -0.00930 -0.01267 -0.02191 -0.68869 D39 -0.02091 0.00009 0.02167 0.02061 0.04228 0.02137 D40 -2.17903 0.00019 0.01986 0.02033 0.04019 -2.13884 D41 2.10736 0.00011 0.02033 0.02017 0.04046 2.14782 D42 1.01977 0.00004 -0.00807 -0.00137 -0.00950 1.01027 D43 -1.09120 0.00001 -0.00834 -0.00205 -0.01040 -1.10160 D44 -3.10889 -0.00003 -0.00646 -0.00192 -0.00841 -3.11730 D45 -1.01622 0.00003 -0.00611 -0.00055 -0.00668 -1.02290 D46 -3.12719 0.00000 -0.00638 -0.00122 -0.00758 -3.13477 D47 1.13831 -0.00004 -0.00451 -0.00109 -0.00559 1.13272 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056077 0.001800 NO RMS Displacement 0.016922 0.001200 NO Predicted change in Energy=-1.451775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378975 -0.415837 0.020807 2 6 0 1.616834 -0.744895 0.573559 3 6 0 2.675751 0.178001 0.543499 4 6 0 2.484570 1.437542 -0.055721 5 6 0 1.240190 1.750927 -0.624463 6 6 0 0.189779 0.833514 -0.580828 7 1 0 -0.438923 -1.134183 0.052132 8 1 0 1.763825 -1.723167 1.027626 9 1 0 1.090801 2.717513 -1.104763 10 1 0 -0.773491 1.087077 -1.019396 11 8 0 4.913741 2.001115 -0.050547 12 16 0 5.320800 0.380685 -0.019348 13 8 0 5.096858 -0.276055 -1.302166 14 6 0 3.564015 2.480358 -0.081182 15 1 0 3.519090 3.103025 -0.999002 16 1 0 3.494139 3.137306 0.811885 17 6 0 3.997250 -0.176652 1.122084 18 1 0 4.151742 0.320603 2.098409 19 1 0 4.099870 -1.260470 1.306398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395030 0.000000 3 C 2.429203 1.404971 0.000000 4 C 2.806136 2.431458 1.407856 0.000000 5 C 2.419283 2.793966 2.428800 1.403623 0.000000 6 C 1.399513 2.420841 2.806041 2.430360 1.395319 7 H 1.089018 2.156286 3.415327 3.895152 3.406033 8 H 2.154206 1.088485 2.163429 3.418069 3.882386 9 H 3.404627 3.883522 3.417302 2.163655 1.089630 10 H 2.160775 3.406946 3.894397 3.415619 2.156752 11 O 5.139148 4.335858 2.947072 2.493695 3.726520 12 S 5.005766 3.916354 2.711856 3.026957 4.346850 13 O 4.901858 3.981045 3.078053 3.363643 4.409289 14 C 4.306139 3.823932 2.545602 1.501105 2.495473 15 H 4.825218 4.571435 3.412668 2.175740 2.676160 16 H 4.791125 4.318861 3.082090 2.158974 3.010885 17 C 3.789715 2.508019 1.485564 2.506202 3.790431 18 H 4.369501 3.144234 2.148634 2.944027 4.235209 19 H 4.026314 2.639760 2.163175 3.426927 4.579793 6 7 8 9 10 6 C 0.000000 7 H 2.160494 0.000000 8 H 3.406077 2.480038 0.000000 9 H 2.153091 4.302792 4.971889 0.000000 10 H 1.088359 2.488795 4.304154 2.478143 0.000000 11 O 4.894927 6.204164 4.995468 4.029822 5.841125 12 S 5.181476 5.956034 4.263147 4.952956 6.216065 13 O 5.082411 5.763279 4.316384 5.004889 6.033165 14 C 3.787772 5.395016 4.705291 2.687145 4.651391 15 H 4.050909 5.892765 5.520898 2.460974 4.742437 16 H 4.262148 5.855922 5.163791 3.102547 5.076386 17 C 4.291524 4.662757 2.718239 4.667170 5.379862 18 H 4.810253 5.232385 3.320500 5.037345 5.879295 19 H 4.820290 4.710602 2.397688 5.540084 5.888118 11 12 13 14 15 11 O 0.000000 12 S 1.671066 0.000000 13 O 2.604916 1.458451 0.000000 14 C 1.432610 2.738383 3.382045 0.000000 15 H 2.014653 3.408374 3.741584 1.110012 0.000000 16 H 2.012458 3.409779 4.323073 1.110869 1.811383 17 C 2.637742 1.834468 2.663833 2.948769 3.934962 18 H 2.832450 2.419752 3.579547 3.124193 4.211422 19 H 3.625137 2.437553 2.961024 4.025706 4.969131 16 17 18 19 16 H 0.000000 17 C 3.366253 0.000000 18 H 3.165660 1.106499 0.000000 19 H 4.466754 1.104158 1.769113 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 2.848322 -0.906108 0.151109 2 6 0 1.628617 -1.426576 -0.281952 3 6 0 0.518779 -0.583052 -0.457076 4 6 0 0.640510 0.792949 -0.185297 5 6 0 1.867700 1.302487 0.266955 6 6 0 2.968667 0.460504 0.427741 7 1 0 3.705828 -1.564947 0.279849 8 1 0 1.535621 -2.492458 -0.482067 9 1 0 1.963889 2.363570 0.495307 10 1 0 3.917994 0.865150 0.773522 11 8 0 -1.816930 1.205509 -0.281721 12 16 0 -2.130731 -0.393394 0.089086 13 8 0 -1.863254 -0.704873 1.488556 14 6 0 -0.496710 1.750367 -0.393617 15 1 0 -0.482975 2.579257 0.344543 16 1 0 -0.468946 2.172900 -1.420616 17 6 0 -0.783091 -1.139138 -0.907413 18 1 0 -0.970595 -0.903708 -1.972192 19 1 0 -0.824420 -2.239141 -0.821099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944071 0.7778976 0.6512863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1475150464 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 0.001093 0.000053 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772709234076E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111892 -0.000103729 -0.000060374 2 6 -0.000049622 -0.000031229 0.000018348 3 6 -0.000020288 0.000324638 -0.000177530 4 6 0.000192380 -0.000410030 0.000451435 5 6 -0.000102969 0.000142335 0.000083501 6 6 0.000085802 0.000041276 -0.000101304 7 1 0.000005940 -0.000012930 -0.000024215 8 1 0.000002318 -0.000004903 0.000002387 9 1 -0.000007075 0.000017015 0.000017328 10 1 0.000004526 -0.000008883 -0.000019635 11 8 0.000166586 0.000135891 0.000737207 12 16 -0.000046535 -0.000051208 -0.000112386 13 8 -0.000238285 -0.000332494 -0.000193683 14 6 -0.000100592 -0.000078432 -0.000459957 15 1 -0.000193685 0.000016683 -0.000332101 16 1 0.000041993 0.000283321 0.000193913 17 6 0.000199749 0.000212551 -0.000075871 18 1 -0.000069335 0.000004556 0.000093509 19 1 0.000017198 -0.000144428 -0.000040573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737207 RMS 0.000190602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370661 RMS 0.000127034 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6845D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21482 0.21773 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35600 0.39245 0.40254 0.41468 Eigenvalues --- 0.41941 0.44719 0.45346 0.45805 0.46626 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15263077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93163 -0.26102 -0.95009 0.27948 Iteration 1 RMS(Cart)= 0.03152970 RMS(Int)= 0.00071961 Iteration 2 RMS(Cart)= 0.00082103 RMS(Int)= 0.00025878 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63623 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65501 0.00002 0.00053 0.00031 0.00080 2.65581 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00010 0.00040 0.00041 2.80772 R8 2.65246 0.00005 0.00048 0.00043 0.00085 2.65331 R9 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63640 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R14 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R15 2.75607 0.00036 -0.00026 0.00045 0.00019 2.75626 R16 3.46664 -0.00025 -0.00311 -0.00110 -0.00404 3.46260 R17 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R18 2.09924 0.00032 0.00020 0.00029 0.00049 2.09973 R19 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R20 2.08656 0.00014 0.00040 0.00066 0.00106 2.08762 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09153 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A8 2.10053 -0.00012 -0.00381 -0.00160 -0.00491 2.09562 A9 2.09457 0.00007 0.00456 0.00176 0.00574 2.10031 A10 2.08587 0.00002 -0.00048 -0.00025 -0.00056 2.08531 A11 2.13067 0.00024 0.00517 0.00293 0.00726 2.13794 A12 2.06637 -0.00026 -0.00478 -0.00265 -0.00678 2.05960 A13 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A15 2.08728 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 2.15830 -0.00015 0.00001 -0.00136 -0.00268 2.15562 A20 1.96366 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A21 1.70164 0.00014 0.00092 -0.00079 -0.00055 1.70110 A22 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87817 A23 2.03168 -0.00023 0.00468 0.00123 0.00467 2.03635 A24 1.95478 -0.00017 -0.00134 -0.00147 -0.00256 1.95222 A25 1.93046 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 1.81673 0.00021 0.00229 0.00208 0.00483 1.82157 A27 1.81306 0.00003 -0.00301 -0.00225 -0.00494 1.80812 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.90386 -0.00021 0.00975 0.00153 0.01098 1.91484 A30 1.93967 0.00002 -0.00242 -0.00087 -0.00329 1.93639 A31 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95986 A32 1.88783 0.00021 -0.00262 0.00046 -0.00216 1.88567 A33 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A34 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12611 0.00000 0.00268 -0.00095 0.00175 -3.12436 D3 -3.13617 -0.00006 0.00305 -0.00009 0.00296 -3.13320 D4 0.00892 0.00001 0.00317 -0.00091 0.00227 0.01119 D5 -0.00249 0.00002 -0.00192 -0.00007 -0.00199 -0.00448 D6 3.13273 0.00001 -0.00129 0.00011 -0.00119 3.13153 D7 -3.13752 0.00000 -0.00242 -0.00011 -0.00251 -3.14003 D8 -0.00231 0.00000 -0.00179 0.00007 -0.00172 -0.00402 D9 -0.00658 0.00005 0.00046 0.00014 0.00058 -0.00600 D10 -3.13271 0.00011 -0.00537 -0.00060 -0.00592 -3.13863 D11 3.13152 -0.00002 0.00033 0.00096 0.00127 3.13278 D12 0.00539 0.00003 -0.00550 0.00022 -0.00523 0.00015 D13 -0.00819 0.00004 -0.00405 0.00005 -0.00399 -0.01218 D14 3.10813 0.00012 -0.00867 0.00125 -0.00735 3.10078 D15 3.11799 -0.00002 0.00166 0.00076 0.00243 3.12042 D16 -0.04887 0.00006 -0.00296 0.00196 -0.00093 -0.04980 D17 2.38220 -0.00019 0.03318 0.00887 0.04221 2.42441 D18 -1.82108 -0.00004 0.03466 0.00988 0.04451 -1.77656 D19 0.25679 -0.00001 0.03110 0.00875 0.03990 0.29669 D20 -0.74387 -0.00013 0.02740 0.00814 0.03572 -0.70815 D21 1.33604 0.00002 0.02888 0.00915 0.03803 1.37406 D22 -2.86928 0.00005 0.02531 0.00802 0.03341 -2.83587 D23 0.01774 -0.00009 0.00471 -0.00026 0.00447 0.02221 D24 -3.12349 0.00000 0.00491 -0.00099 0.00395 -3.11954 D25 -3.09952 -0.00018 0.00904 -0.00149 0.00748 -3.09203 D26 0.04244 -0.00009 0.00924 -0.00222 0.00696 0.04940 D27 0.48180 -0.00004 -0.04106 -0.02210 -0.06333 0.41847 D28 2.56906 -0.00007 -0.03557 -0.01957 -0.05539 2.51367 D29 -1.58155 -0.00005 -0.03847 -0.02016 -0.05856 -1.64011 D30 -2.68478 0.00004 -0.04558 -0.02089 -0.06656 -2.75134 D31 -0.59753 0.00002 -0.04010 -0.01836 -0.05862 -0.65615 D32 1.53505 0.00004 -0.04299 -0.01894 -0.06179 1.47326 D33 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01392 D34 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00256 0.00081 -0.00175 -0.00818 D37 1.27379 -0.00037 -0.02536 -0.01963 -0.04501 1.22878 D38 -0.68869 -0.00012 -0.02749 -0.01926 -0.04651 -0.73520 D39 0.02137 0.00006 0.05527 0.03092 0.08616 0.10754 D40 -2.13884 0.00026 0.05230 0.03044 0.08275 -2.05609 D41 2.14782 0.00014 0.05274 0.03027 0.08282 2.23064 D42 1.01027 0.00012 -0.01428 -0.00117 -0.01568 0.99459 D43 -1.10160 0.00008 -0.01553 -0.00130 -0.01690 -1.11849 D44 -3.11730 0.00000 -0.01249 -0.00127 -0.01388 -3.13118 D45 -1.02290 0.00000 -0.01015 -0.00056 -0.01077 -1.03367 D46 -3.13477 -0.00003 -0.01140 -0.00069 -0.01198 3.13643 D47 1.13272 -0.00011 -0.00835 -0.00066 -0.00897 1.12375 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108382 0.001800 NO RMS Displacement 0.031458 0.001200 NO Predicted change in Energy=-2.516835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370853 -0.409720 0.035289 2 6 0 1.612157 -0.744607 0.576282 3 6 0 2.677057 0.171607 0.535310 4 6 0 2.487331 1.431343 -0.062892 5 6 0 1.239962 1.749133 -0.623696 6 6 0 0.184162 0.838846 -0.568706 7 1 0 -0.451445 -1.122331 0.078032 8 1 0 1.757370 -1.723036 1.030752 9 1 0 1.092494 2.714781 -1.106666 10 1 0 -0.781250 1.097530 -0.999453 11 8 0 4.913499 2.015544 0.006807 12 16 0 5.336920 0.399375 0.011102 13 8 0 5.146265 -0.224122 -1.293608 14 6 0 3.563149 2.478263 -0.097257 15 1 0 3.543417 3.060172 -1.042407 16 1 0 3.457878 3.172684 0.763731 17 6 0 3.997003 -0.194864 1.110620 18 1 0 4.138103 0.270243 2.105309 19 1 0 4.100890 -1.284436 1.260431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394869 0.000000 3 C 2.430337 1.405396 0.000000 4 C 2.806890 2.430891 1.407400 0.000000 5 C 2.418730 2.792349 2.428399 1.404073 0.000000 6 C 1.399493 2.420226 2.806882 2.431355 1.395120 7 H 1.088952 2.156243 3.416271 3.895833 3.405670 8 H 2.153642 1.088556 2.163553 3.417456 3.880833 9 H 3.404017 3.881975 3.416820 2.163850 1.089717 10 H 2.160980 3.406583 3.895217 3.416460 2.156635 11 O 5.149597 4.340690 2.946369 2.496486 3.736761 12 S 5.031604 3.937255 2.720577 3.031599 4.360032 13 O 4.960340 4.032036 3.098149 3.365288 4.427383 14 C 4.306828 3.827129 2.550678 1.501535 2.491177 15 H 4.823561 4.563580 3.403465 2.174362 2.683290 16 H 4.784764 4.334396 3.109392 2.158132 2.978356 17 C 3.788333 2.505040 1.485779 2.510138 3.793185 18 H 4.351954 3.122218 2.146924 2.962144 4.246623 19 H 4.022347 2.636905 2.161750 3.424940 4.575739 6 7 8 9 10 6 C 0.000000 7 H 2.160667 0.000000 8 H 3.405362 2.479393 0.000000 9 H 2.152580 4.302405 4.970396 0.000000 10 H 1.088338 2.489484 4.303710 2.477481 0.000000 11 O 4.907389 6.215623 4.998659 4.040895 5.855380 12 S 5.203867 5.985419 4.284564 4.962424 6.240244 13 O 5.126193 5.832884 4.374243 5.010505 6.080191 14 C 3.785169 5.395551 4.710006 2.679362 4.646954 15 H 4.055031 5.891319 5.510629 2.475973 4.749373 16 H 4.235493 5.848089 5.189518 3.050099 5.038381 17 C 4.292604 4.659949 2.712497 4.671035 5.380928 18 H 4.807007 5.207021 3.285685 5.056509 5.875711 19 H 4.816101 4.706177 2.395247 5.536003 5.883547 11 12 13 14 15 11 O 0.000000 12 S 1.670720 0.000000 13 O 2.600263 1.458549 0.000000 14 C 1.431218 2.734919 3.352670 0.000000 15 H 2.017231 3.377332 3.663170 1.110097 0.000000 16 H 2.007670 3.433437 4.315274 1.111127 1.811660 17 C 2.635199 1.832332 2.664953 2.965267 3.928935 18 H 2.837433 2.416514 3.579585 3.171313 4.247996 19 H 3.622400 2.433889 2.956381 4.036136 4.948683 16 17 18 19 16 H 0.000000 17 C 3.428027 0.000000 18 H 3.269051 1.107086 0.000000 19 H 4.530573 1.104718 1.769811 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 2.864970 -0.898644 0.147564 2 6 0 1.642518 -1.429205 -0.264474 3 6 0 0.524522 -0.594301 -0.432280 4 6 0 0.641864 0.784362 -0.174805 5 6 0 1.871536 1.303758 0.260574 6 6 0 2.979997 0.470522 0.413523 7 1 0 3.728502 -1.551100 0.267688 8 1 0 1.553591 -2.497319 -0.454680 9 1 0 1.963680 2.366854 0.481524 10 1 0 3.930920 0.883975 0.744098 11 8 0 -1.815579 1.193385 -0.336402 12 16 0 -2.140623 -0.392778 0.075590 13 8 0 -1.903804 -0.654593 1.490771 14 6 0 -0.494970 1.743226 -0.381674 15 1 0 -0.504010 2.545181 0.385856 16 1 0 -0.437683 2.202430 -1.391848 17 6 0 -0.774751 -1.168502 -0.867853 18 1 0 -0.950435 -0.978545 -1.944279 19 1 0 -0.813648 -2.264658 -0.736209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111566 0.7717519 0.6464548 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9601083401 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006949 0.001806 -0.000008 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) = -0.773078957191E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186809 -0.000136595 -0.000058389 2 6 -0.000088559 -0.000107692 -0.000053928 3 6 0.000009600 0.000395995 -0.000248271 4 6 0.000218532 -0.000411701 0.000645214 5 6 -0.000200663 0.000163188 0.000038945 6 6 0.000143607 0.000070978 -0.000150382 7 1 0.000007162 -0.000029385 -0.000069219 8 1 0.000004724 0.000014284 0.000027945 9 1 -0.000017278 0.000037453 0.000086745 10 1 -0.000000127 -0.000025485 -0.000030843 11 8 0.000350640 0.000333713 0.001080975 12 16 0.000081388 -0.000041088 -0.000263510 13 8 -0.000341334 -0.000616534 -0.000387885 14 6 -0.000301922 0.000030114 -0.000635258 15 1 -0.000251956 0.000002049 -0.000434973 16 1 0.000091799 0.000375334 0.000214397 17 6 0.000205889 0.000070677 0.000189559 18 1 -0.000083445 -0.000021227 0.000035513 19 1 -0.000014867 -0.000104077 0.000013364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080975 RMS 0.000272741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655145 RMS 0.000198450 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1966D-01 7.2601D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02241 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08802 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17565 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26295 0.31468 0.32517 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35181 0.39261 0.40626 0.41461 Eigenvalues --- 0.43590 0.44793 0.45441 0.45816 0.47078 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40731863D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80109 9.21019 -2.68011 -2.77471 1.04572 Iteration 1 RMS(Cart)= 0.05428616 RMS(Int)= 0.00241371 Iteration 2 RMS(Cart)= 0.00269783 RMS(Int)= 0.00100953 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00100952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64477 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65581 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65980 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65331 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63640 -0.00011 0.00128 -0.00046 0.00099 2.63739 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 3.15720 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R14 2.70461 0.00046 0.00477 -0.00171 0.00255 2.70716 R15 2.75626 0.00066 -0.00171 0.00042 -0.00130 2.75496 R16 3.46260 -0.00015 0.00647 -0.00196 0.00522 3.46782 R17 2.09778 0.00038 -0.00107 0.00082 -0.00024 2.09754 R18 2.09973 0.00039 -0.00106 0.00054 -0.00052 2.09921 R19 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R20 2.08762 0.00010 -0.00304 0.00180 -0.00124 2.08637 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09406 A4 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A5 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08722 0.00005 0.00107 0.00010 0.00136 2.08857 A8 2.09562 -0.00022 0.00850 -0.00028 0.01016 2.10578 A9 2.10031 0.00017 -0.00959 0.00019 -0.01160 2.08871 A10 2.08531 0.00000 0.00075 0.00024 0.00165 2.08697 A11 2.13794 0.00035 -0.01388 0.00208 -0.01500 2.12293 A12 2.05960 -0.00034 0.01316 -0.00240 0.01327 2.07287 A13 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A14 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A15 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09464 A19 2.15562 -0.00026 0.01207 -0.00192 0.00485 2.16047 A20 1.95853 0.00028 0.00566 -0.00042 0.00560 1.96414 A21 1.70110 0.00024 0.00582 -0.00202 0.00124 1.70233 A22 1.87817 -0.00053 -0.00388 0.00017 -0.00350 1.87466 A23 2.03635 -0.00035 -0.00450 -0.00016 -0.00947 2.02688 A24 1.95222 -0.00024 0.00651 -0.00151 0.00601 1.95822 A25 1.92851 0.00028 0.00032 0.00034 0.00173 1.93024 A26 1.82157 0.00029 -0.01343 0.00259 -0.00895 1.81262 A27 1.80812 0.00004 0.01137 -0.00173 0.01081 1.81893 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.91484 -0.00040 -0.01531 0.00036 -0.01602 1.89883 A30 1.93639 0.00007 0.00650 -0.00110 0.00541 1.94180 A31 1.95986 0.00008 0.00460 -0.00061 0.00451 1.96437 A32 1.88567 0.00034 0.00100 0.00221 0.00316 1.88882 A33 1.90972 -0.00001 0.00284 -0.00100 0.00252 1.91224 A34 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 0.01442 -0.00013 -0.00138 0.00002 -0.00127 0.01315 D2 -3.12436 -0.00003 0.00051 -0.00059 0.00002 -3.12434 D3 -3.13320 -0.00011 -0.00099 -0.00061 -0.00157 -3.13477 D4 0.01119 0.00000 0.00091 -0.00122 -0.00028 0.01091 D5 -0.00448 0.00004 0.00234 -0.00088 0.00147 -0.00301 D6 3.13153 0.00003 0.00159 -0.00066 0.00087 3.13240 D7 -3.14003 0.00002 0.00195 -0.00024 0.00177 -3.13826 D8 -0.00402 0.00001 0.00120 -0.00003 0.00117 -0.00286 D9 -0.00600 0.00008 -0.00181 0.00064 -0.00126 -0.00727 D10 -3.13863 0.00015 0.00815 -0.00166 0.00671 -3.13192 D11 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D12 0.00015 0.00005 0.00625 -0.00105 0.00542 0.00558 D13 -0.01218 0.00007 0.00398 -0.00044 0.00354 -0.00864 D14 3.10078 0.00020 0.00401 -0.00371 0.00065 3.10144 D15 3.12042 -0.00001 -0.00607 0.00186 -0.00424 3.11618 D16 -0.04980 0.00012 -0.00604 -0.00141 -0.00713 -0.05693 D17 2.42441 -0.00032 -0.07383 0.00816 -0.06501 2.35940 D18 -1.77656 -0.00011 -0.07833 0.01043 -0.06799 -1.84455 D19 0.29669 -0.00008 -0.06977 0.00959 -0.05998 0.23671 D20 -0.70815 -0.00024 -0.06376 0.00584 -0.05710 -0.76525 D21 1.37406 -0.00003 -0.06826 0.00812 -0.06008 1.31398 D22 -2.83587 0.00000 -0.05970 0.00728 -0.05207 -2.88795 D23 0.02221 -0.00016 -0.00307 -0.00041 -0.00338 0.01883 D24 -3.11954 -0.00003 -0.00137 -0.00077 -0.00203 -3.12157 D25 -3.09203 -0.00030 -0.00251 0.00264 -0.00012 -3.09215 D26 0.04940 -0.00017 -0.00081 0.00228 0.00123 0.05063 D27 0.41847 -0.00003 0.13790 -0.01363 0.12342 0.54189 D28 2.51367 -0.00010 0.12158 -0.01147 0.10912 2.62279 D29 -1.64011 -0.00005 0.12575 -0.01150 0.11445 -1.52565 D30 -2.75134 0.00011 0.13768 -0.01681 0.12038 -2.63096 D31 -0.65615 0.00004 0.12137 -0.01466 0.10608 -0.55007 D32 1.47326 0.00009 0.12553 -0.01468 0.11141 1.58467 D33 -0.01392 0.00010 -0.00012 0.00108 0.00087 -0.01305 D34 3.13325 0.00011 0.00064 0.00086 0.00147 3.13472 D35 3.12783 -0.00002 -0.00182 0.00144 -0.00048 3.12735 D36 -0.00818 -0.00001 -0.00106 0.00122 0.00012 -0.00806 D37 1.22878 -0.00057 0.10967 -0.01828 0.09129 1.32007 D38 -0.73520 -0.00019 0.10934 -0.01734 0.09286 -0.64233 D39 0.10754 0.00002 -0.18911 0.02369 -0.16534 -0.05780 D40 -2.05609 0.00033 -0.18398 0.02373 -0.16018 -2.21627 D41 2.23064 0.00020 -0.18290 0.02274 -0.16084 2.06980 D42 0.99459 0.00021 0.02097 0.00199 0.02209 1.01667 D43 -1.11849 0.00016 0.02157 0.00176 0.02310 -1.09539 D44 -3.13118 0.00004 0.01850 0.00080 0.01885 -3.11233 D45 -1.03367 -0.00004 0.01352 0.00324 0.01651 -1.01716 D46 3.13643 -0.00009 0.01412 0.00302 0.01753 -3.12922 D47 1.12375 -0.00021 0.01105 0.00205 0.01328 1.13702 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.194622 0.001800 NO RMS Displacement 0.054487 0.001200 NO Predicted change in Energy=-1.653770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382124 -0.417941 0.015024 2 6 0 1.618676 -0.744126 0.573267 3 6 0 2.674701 0.181334 0.545506 4 6 0 2.483228 1.438949 -0.056833 5 6 0 1.241928 1.749379 -0.632033 6 6 0 0.193011 0.829674 -0.590324 7 1 0 -0.434758 -1.137520 0.045359 8 1 0 1.766185 -1.721643 1.028757 9 1 0 1.093319 2.714097 -1.116332 10 1 0 -0.768961 1.080567 -1.033249 11 8 0 4.910069 1.990588 -0.096183 12 16 0 5.311296 0.370560 -0.039274 13 8 0 5.071768 -0.309258 -1.306490 14 6 0 3.563797 2.479383 -0.066562 15 1 0 3.501407 3.140476 -0.955996 16 1 0 3.518513 3.098405 0.854718 17 6 0 3.997767 -0.161915 1.126351 18 1 0 4.159486 0.356816 2.090282 19 1 0 4.102259 -1.241421 1.332991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395383 0.000000 3 C 2.428261 1.404434 0.000000 4 C 2.804967 2.431109 1.407504 0.000000 5 C 2.419756 2.795040 2.428621 1.402871 0.000000 6 C 1.399554 2.421428 2.805217 2.429182 1.395645 7 H 1.089041 2.156395 3.414419 3.894005 3.406512 8 H 2.154743 1.088471 2.163390 3.417893 3.883434 9 H 3.405206 3.884591 3.417216 2.163420 1.089638 10 H 2.160879 3.407522 3.893571 3.414463 2.156840 11 O 5.129879 4.331292 2.946529 2.489058 3.714912 12 S 4.992136 3.905531 2.707288 3.023199 4.337310 13 O 4.873497 3.955558 3.068632 3.364284 4.400063 14 C 4.303973 3.818885 2.538927 1.500076 2.498747 15 H 4.830645 4.579678 3.419718 2.177241 2.673078 16 H 4.786095 4.295770 3.052365 2.157901 3.035315 17 C 3.791236 2.510964 1.485161 2.501303 3.786767 18 H 4.378973 3.157391 2.149816 2.931033 4.226389 19 H 4.031694 2.644364 2.163859 3.425967 4.581232 6 7 8 9 10 6 C 0.000000 7 H 2.160565 0.000000 8 H 3.406687 2.480407 0.000000 9 H 2.153669 4.303429 4.972921 0.000000 10 H 1.088356 2.488975 4.304789 2.478591 0.000000 11 O 4.882882 6.194535 4.993010 4.016435 5.827316 12 S 5.168296 5.941263 4.252742 4.944042 6.201744 13 O 5.060863 5.730213 4.286618 5.000489 6.010024 14 C 3.789204 5.392862 4.698910 2.694507 4.654456 15 H 4.052037 5.898928 5.530862 2.450794 4.741860 16 H 4.277178 5.850340 5.131647 3.148697 5.100835 17 C 4.290267 4.665578 2.724378 4.662284 5.378599 18 H 4.810631 5.246124 3.342860 5.023994 5.879613 19 H 4.823981 4.717341 2.404249 5.540670 5.892325 11 12 13 14 15 11 O 0.000000 12 S 1.669944 0.000000 13 O 2.603897 1.457862 0.000000 14 C 1.432566 2.738911 3.404103 0.000000 15 H 2.011430 3.433440 3.806513 1.109968 0.000000 16 H 2.016903 3.384440 4.323840 1.110854 1.811284 17 C 2.638210 1.835094 2.663438 2.930500 3.935521 18 H 2.830762 2.421129 3.579661 3.084171 4.178712 19 H 3.625048 2.437902 2.962387 4.011617 4.980110 16 17 18 19 16 H 0.000000 17 C 3.306533 0.000000 18 H 3.074699 1.106526 0.000000 19 H 4.404951 1.104061 1.769499 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 2.839792 -0.909767 0.151107 2 6 0 1.621324 -1.424835 -0.292891 3 6 0 0.515960 -0.576678 -0.469623 4 6 0 0.639716 0.796820 -0.188100 5 6 0 1.863848 1.300921 0.276045 6 6 0 2.961753 0.454631 0.437977 7 1 0 3.695016 -1.571557 0.280095 8 1 0 1.526490 -2.489319 -0.499407 9 1 0 1.960580 2.359947 0.513570 10 1 0 3.909842 0.854620 0.792456 11 8 0 -1.813716 1.212965 -0.241988 12 16 0 -2.125165 -0.392485 0.096009 13 8 0 -1.844436 -0.735773 1.484788 14 6 0 -0.496554 1.750839 -0.409385 15 1 0 -0.467862 2.607865 0.295392 16 1 0 -0.488441 2.132979 -1.452409 17 6 0 -0.788021 -1.118264 -0.930081 18 1 0 -0.981201 -0.854488 -1.987201 19 1 0 -0.833480 -2.219823 -0.871332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871220 0.7813189 0.6543104 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3122435651 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011072 -0.002658 0.000100 Ang= -1.30 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) = -0.772018919360E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193451 -0.000043151 -0.000044466 2 6 -0.000173718 -0.000198959 -0.000045672 3 6 0.000010948 -0.000123557 0.000175218 4 6 -0.000225428 0.000102271 0.000509214 5 6 -0.000388550 0.000121827 -0.000160470 6 6 0.000120902 0.000003486 -0.000084051 7 1 0.000014415 -0.000006926 -0.000050455 8 1 -0.000004257 0.000029298 0.000022026 9 1 -0.000017026 0.000013097 0.000069646 10 1 0.000009596 -0.000036459 -0.000022155 11 8 0.000681691 0.000673498 0.000611671 12 16 0.000180669 -0.000180686 0.000018436 13 8 -0.000240161 -0.000540556 -0.000420615 14 6 -0.000168448 0.000375364 -0.000642078 15 1 -0.000183985 0.000041669 -0.000275971 16 1 0.000085883 0.000263378 0.000138531 17 6 0.000285087 -0.000276770 0.000181294 18 1 -0.000125630 -0.000099678 -0.000002326 19 1 -0.000055440 -0.000117147 0.000022222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681691 RMS 0.000251740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908730 RMS 0.000208355 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07607 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 0.15993 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24729 0.32347 0.32504 0.32883 Eigenvalues --- 0.33129 0.33205 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37450 0.39719 0.41453 Eigenvalues --- 0.43782 0.45080 0.45795 0.46228 0.57845 Eigenvalues --- 0.92275 Eigenvalue 1 is 6.06D-05 Eigenvector: D39 D41 D40 D27 D30 1 -0.37908 -0.37396 -0.37112 0.27477 0.26479 D29 D32 D28 D31 D38 1 0.25734 0.24736 0.24425 0.23428 0.22882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94836095D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.131D+01 DidBck=T Rises=F En-DIIS coefs: 0.32983 0.00000 0.00000 0.00000 0.67017 Iteration 1 RMS(Cart)= 0.11430991 RMS(Int)= 0.24425258 Iteration 2 RMS(Cart)= 0.09661915 RMS(Int)= 0.17446051 Iteration 3 RMS(Cart)= 0.06954443 RMS(Int)= 0.11032688 Iteration 4 RMS(Cart)= 0.06654299 RMS(Int)= 0.05578193 Iteration 5 RMS(Cart)= 0.03831411 RMS(Int)= 0.03370160 Iteration 6 RMS(Cart)= 0.00727059 RMS(Int)= 0.03326131 Iteration 7 RMS(Cart)= 0.00024742 RMS(Int)= 0.03326089 Iteration 8 RMS(Cart)= 0.00001076 RMS(Int)= 0.03326089 Iteration 9 RMS(Cart)= 0.00000075 RMS(Int)= 0.03326089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63638 R2 2.64477 0.00003 0.00011 -0.00044 0.01248 2.65725 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R6 2.65980 0.00056 0.00063 -0.00396 -0.01119 2.64861 R7 2.80655 0.00011 0.00055 0.00527 0.03847 2.84502 R8 2.65104 0.00033 0.00056 0.01708 0.00915 2.66019 R9 2.83473 0.00059 0.00090 0.01977 -0.00662 2.82812 R10 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 3.15574 0.00091 0.00233 0.01814 0.00762 3.16335 R14 2.70716 0.00072 0.00190 -0.00973 -0.03734 2.66981 R15 2.75496 0.00066 0.00102 0.01326 0.01428 2.76924 R16 3.46782 0.00014 0.00156 -0.03628 -0.00853 3.45929 R17 2.09754 0.00026 0.00046 0.00230 0.00276 2.10029 R18 2.09921 0.00026 0.00009 0.00285 0.00294 2.10214 R19 2.09103 -0.00007 -0.00071 0.00425 0.00354 2.09457 R20 2.08637 0.00011 -0.00013 0.00574 0.00560 2.09198 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00600 0.00298 2.09635 A3 2.09406 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00587 2.10534 A5 2.09144 0.00002 0.00031 -0.00679 -0.00092 2.09052 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00733 -0.00932 2.07925 A8 2.10578 -0.00018 -0.00024 -0.07533 -0.02852 2.07726 A9 2.08871 0.00019 -0.00006 0.08330 0.03770 2.12641 A10 2.08697 -0.00014 -0.00031 -0.01460 0.00985 2.09681 A11 2.12293 0.00025 0.00085 0.11967 0.01451 2.13745 A12 2.07287 -0.00011 -0.00035 -0.10413 -0.02405 2.04882 A13 2.10242 -0.00005 -0.00006 0.01827 -0.00152 2.10090 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00070 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09464 -0.00003 0.00014 0.00439 0.00356 2.09820 A19 2.16047 -0.00031 -0.00168 -0.02443 -0.18490 1.97557 A20 1.96414 0.00011 0.00408 -0.02134 -0.00633 1.95781 A21 1.70233 0.00044 -0.00140 -0.01999 -0.11283 1.58951 A22 1.87466 -0.00040 -0.00252 0.01476 0.00171 1.87638 A23 2.02688 -0.00027 -0.00112 0.08327 -0.08366 1.94321 A24 1.95822 -0.00013 -0.00139 -0.05649 -0.04092 1.91730 A25 1.93024 0.00020 0.00248 -0.00353 0.05633 1.98657 A26 1.81262 0.00024 0.00096 0.06088 0.11164 1.92426 A27 1.81893 -0.00001 -0.00121 -0.08521 -0.02993 1.78900 A28 1.90750 -0.00002 0.00024 0.00030 -0.00783 1.89967 A29 1.89883 -0.00032 -0.00547 0.08473 0.05924 1.95806 A30 1.94180 -0.00001 0.00087 -0.03062 -0.03400 1.90779 A31 1.96437 0.00007 0.00093 -0.02674 -0.01177 1.95260 A32 1.88882 0.00024 0.00200 -0.01498 -0.00964 1.87919 A33 1.91224 0.00009 0.00204 -0.00906 0.00177 1.91401 A34 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 D1 0.01315 -0.00007 -0.00343 -0.01220 -0.01599 -0.00283 D2 -3.12434 0.00000 -0.00343 -0.01887 -0.02369 3.13515 D3 -3.13477 -0.00007 -0.00377 -0.00970 -0.01312 3.13529 D4 0.01091 0.00000 -0.00378 -0.01638 -0.02082 -0.00990 D5 -0.00301 0.00002 0.00217 0.00211 0.00498 0.00197 D6 3.13240 0.00000 0.00149 0.00528 0.00717 3.13957 D7 -3.13826 0.00002 0.00251 -0.00041 0.00210 -3.13617 D8 -0.00286 0.00000 0.00183 0.00277 0.00429 0.00143 D9 -0.00727 0.00005 0.00030 0.01081 0.01018 0.00291 D10 -3.13192 0.00016 0.00548 -0.03357 -0.03118 3.12008 D11 3.13023 -0.00002 0.00031 0.01750 0.01787 -3.13508 D12 0.00558 0.00008 0.00549 -0.02689 -0.02349 -0.01791 D13 -0.00864 0.00003 0.00405 0.00076 0.00650 -0.00214 D14 3.10144 0.00022 0.01347 0.03403 0.05401 -3.12774 D15 3.11618 -0.00008 -0.00108 0.04317 0.04841 -3.11860 D16 -0.05693 0.00011 0.00834 0.07643 0.09592 0.03899 D17 2.35940 -0.00013 -0.01503 0.38257 0.37793 2.73734 D18 -1.84455 -0.00004 -0.01550 0.39933 0.38186 -1.46269 D19 0.23671 -0.00007 -0.01442 0.35248 0.34100 0.57771 D20 -0.76525 -0.00002 -0.00986 0.33905 0.33588 -0.42936 D21 1.31398 0.00007 -0.01033 0.35582 0.33981 1.65380 D22 -2.88795 0.00004 -0.00924 0.30897 0.29895 -2.58900 D23 0.01883 -0.00008 -0.00533 -0.01076 -0.01751 0.00133 D24 -3.12157 0.00001 -0.00540 -0.02011 -0.02595 3.13567 D25 -3.09215 -0.00028 -0.01449 -0.04708 -0.06332 3.12772 D26 0.05063 -0.00018 -0.01456 -0.05643 -0.07176 -0.02112 D27 0.54189 -0.00015 -0.00547 -0.88081 -0.87006 -0.32817 D28 2.62279 -0.00013 -0.00611 -0.78219 -0.81428 1.80852 D29 -1.52565 -0.00010 -0.00499 -0.82405 -0.81396 -2.33961 D30 -2.63096 0.00004 0.00388 -0.84627 -0.82321 2.82901 D31 -0.55007 0.00006 0.00324 -0.74766 -0.76743 -1.31749 D32 1.58467 0.00009 0.00435 -0.78952 -0.76711 0.81756 D33 -0.01305 0.00006 0.00222 0.00937 0.01183 -0.00122 D34 3.13472 0.00008 0.00291 0.00621 0.00965 -3.13881 D35 3.12735 -0.00003 0.00229 0.01869 0.02026 -3.13557 D36 -0.00806 -0.00001 0.00298 0.01553 0.01808 0.01002 D37 1.32007 -0.00030 -0.01079 -0.73349 -0.73289 0.58718 D38 -0.64233 -0.00011 -0.00852 -0.73335 -0.68030 -1.32263 D39 -0.05780 0.00007 0.00645 1.21498 1.16566 1.10786 D40 -2.21627 0.00022 0.00820 1.18930 1.19147 -1.02480 D41 2.06980 0.00015 0.00803 1.19811 1.16837 -3.04501 D42 1.01667 0.00006 0.00885 -0.07669 -0.09843 0.91824 D43 -1.09539 0.00011 0.00982 -0.08062 -0.08621 -1.18160 D44 -3.11233 -0.00001 0.00775 -0.06057 -0.07156 3.09929 D45 -1.01716 -0.00012 0.00574 -0.04956 -0.04881 -1.06596 D46 -3.12922 -0.00007 0.00672 -0.05350 -0.03658 3.11738 D47 1.13702 -0.00019 0.00465 -0.03345 -0.02194 1.11508 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460883 0.001800 NO RMS Displacement 0.347892 0.001200 NO Predicted change in Energy=-8.140275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324825 -0.376866 0.113812 2 6 0 1.585783 -0.751143 0.578821 3 6 0 2.678536 0.133844 0.482233 4 6 0 2.482751 1.400381 -0.085204 5 6 0 1.209285 1.776155 -0.552897 6 6 0 0.134543 0.895113 -0.454644 7 1 0 -0.512058 -1.069274 0.187251 8 1 0 1.728035 -1.734719 1.023927 9 1 0 1.060506 2.764105 -0.988347 10 1 0 -0.848420 1.187286 -0.819420 11 8 0 4.681435 2.081011 0.605441 12 16 0 5.400909 0.613811 0.242297 13 8 0 5.368206 0.322095 -1.193420 14 6 0 3.593263 2.391547 -0.240412 15 1 0 3.926395 2.422261 -1.300293 16 1 0 3.324264 3.421771 0.081652 17 6 0 4.016823 -0.296703 1.020943 18 1 0 4.054320 -0.098102 2.110761 19 1 0 4.176416 -1.386168 0.906480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395110 0.000000 3 C 2.436496 1.409482 0.000000 4 C 2.802651 2.423744 1.401582 0.000000 5 C 2.421211 2.794596 2.434620 1.407714 0.000000 6 C 1.406158 2.425759 2.815878 2.430198 1.393183 7 H 1.088667 2.157654 3.422630 3.891311 3.406949 8 H 2.154315 1.088934 2.165275 3.410076 3.883518 9 H 3.409058 3.884443 3.420364 2.167530 1.089861 10 H 2.166563 3.411441 3.904287 3.417774 2.156838 11 O 5.026221 4.195815 2.796112 2.403011 3.672943 12 S 5.173449 4.065899 2.774753 3.040000 4.421888 13 O 5.256719 4.312703 3.174520 3.273637 4.452099 14 C 4.297938 3.818065 2.540898 1.496575 2.481876 15 H 4.775574 4.368069 3.157753 2.145877 2.891149 16 H 4.840177 4.547824 3.374595 2.195906 2.753878 17 C 3.802651 2.512358 1.505520 2.541069 3.828313 18 H 4.239651 2.977747 2.144454 3.088291 4.324597 19 H 4.059774 2.687377 2.175791 3.408342 4.575361 6 7 8 9 10 6 C 0.000000 7 H 2.165396 0.000000 8 H 3.411951 2.482107 0.000000 9 H 2.152992 4.306946 4.973355 0.000000 10 H 1.088412 2.493710 4.309775 2.481712 0.000000 11 O 4.817091 6.088640 4.843294 4.014710 5.779988 12 S 5.319725 6.148088 4.429057 4.997734 6.364765 13 O 5.316519 6.198360 4.732648 4.955981 6.287677 14 C 3.774647 5.386449 4.701457 2.667033 4.638324 15 H 4.174379 5.839817 5.245500 2.903013 4.955326 16 H 4.104380 5.907453 5.479528 2.588826 4.818314 17 C 4.320866 4.669333 2.703045 4.705910 5.409228 18 H 4.788782 5.049244 3.044885 5.172970 5.854489 19 H 4.836697 4.753892 2.475854 5.524855 5.903420 11 12 13 14 15 11 O 0.000000 12 S 1.673975 0.000000 13 O 2.607938 1.465418 0.000000 14 C 1.412805 2.580879 2.888127 0.000000 15 H 2.078067 2.797189 2.549694 1.111426 0.000000 16 H 1.978359 3.496127 3.925749 1.112407 1.808689 17 C 2.503572 1.830579 2.666937 2.999517 3.576182 18 H 2.721726 2.410660 3.580569 3.455277 4.243099 19 H 3.516674 2.437302 2.957720 3.990809 4.408683 16 17 18 19 16 H 0.000000 17 C 3.897301 0.000000 18 H 4.127926 1.108400 0.000000 19 H 4.952048 1.107026 1.767572 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 2.950138 -0.833783 0.133020 2 6 0 1.719416 -1.441613 -0.116372 3 6 0 0.547529 -0.667703 -0.236302 4 6 0 0.633246 0.725099 -0.105206 5 6 0 1.876339 1.336255 0.145522 6 6 0 3.029872 0.564017 0.263709 7 1 0 3.849095 -1.440147 0.229945 8 1 0 1.662458 -2.523820 -0.222970 9 1 0 1.939070 2.420093 0.241213 10 1 0 3.989291 1.038952 0.460157 11 8 0 -1.641530 0.962957 -0.842279 12 16 0 -2.200789 -0.369530 0.002647 13 8 0 -2.097011 -0.188191 1.453094 14 6 0 -0.565120 1.616367 -0.201644 15 1 0 -0.868288 1.952383 0.813466 16 1 0 -0.409325 2.510720 -0.844535 17 6 0 -0.756692 -1.358582 -0.533431 18 1 0 -0.845806 -1.518884 -1.626551 19 1 0 -0.803902 -2.365290 -0.075374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708864 0.7489487 0.6345884 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9143533336 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 0.074038 0.012254 -0.001807 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741046060494E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001630058 0.003640992 -0.001395555 2 6 0.000102960 0.001011547 -0.000141387 3 6 0.006084421 -0.005842855 0.003662634 4 6 -0.009238631 0.001299890 -0.000797834 5 6 -0.000194601 -0.001988109 0.001281582 6 6 0.000842605 -0.004216621 0.001440740 7 1 0.000227943 0.000303716 0.000094443 8 1 -0.000107911 0.000213054 -0.000448278 9 1 0.000314140 -0.000552277 -0.000100942 10 1 0.000256806 -0.000261251 0.000313847 11 8 0.012297010 0.014042490 -0.000955443 12 16 0.002906241 -0.017541066 0.006929874 13 8 0.000730068 0.003129006 -0.000166661 14 6 -0.007659854 0.009670367 -0.003729421 15 1 0.001491032 0.001379457 -0.001433739 16 1 -0.001900773 -0.001105150 -0.000217157 17 6 -0.006462220 -0.005001644 -0.003267389 18 1 0.000082411 0.000599908 -0.000134819 19 1 -0.001401702 0.001218549 -0.000934495 ------------------------------------------------------------------- Cartesian Forces: Max 0.017541066 RMS 0.004591327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014039301 RMS 0.002973066 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.20D-03 DEPred=-8.14D-03 R=-3.94D-01 Trust test=-3.94D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51984. Iteration 1 RMS(Cart)= 0.09266797 RMS(Int)= 0.06934560 Iteration 2 RMS(Cart)= 0.06309399 RMS(Int)= 0.01342519 Iteration 3 RMS(Cart)= 0.01327272 RMS(Int)= 0.00616808 Iteration 4 RMS(Cart)= 0.00022770 RMS(Int)= 0.00616507 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00616507 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65725 -0.00503 -0.00655 0.00000 -0.00880 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66029 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64861 0.00679 0.00572 0.00000 0.00735 2.65596 R7 2.84502 -0.00606 -0.01939 0.00000 -0.02455 2.82047 R8 2.66019 -0.00147 -0.00358 0.00000 -0.00213 2.65806 R9 2.82812 0.00996 0.00487 0.00000 0.00925 2.83737 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 3.16335 0.01404 -0.00320 0.00000 -0.00224 3.16111 R14 2.66981 0.01397 0.01809 0.00000 0.02329 2.69310 R15 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R16 3.45929 0.00132 0.00172 0.00000 -0.00212 3.45718 R17 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09898 R18 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R19 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R20 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A5 2.09052 -0.00044 -0.00012 0.00000 -0.00115 2.08937 A6 2.08732 -0.00018 0.00192 0.00000 0.00089 2.08821 A7 2.07925 -0.00060 0.00414 0.00000 0.00427 2.08352 A8 2.07726 -0.00437 0.00955 0.00000 0.00088 2.07814 A9 2.12641 0.00497 -0.01357 0.00000 -0.00490 2.12151 A10 2.09681 -0.00252 -0.00598 0.00000 -0.01013 2.08668 A11 2.13745 0.00020 0.00025 0.00000 0.01864 2.15609 A12 2.04882 0.00230 0.00560 0.00000 -0.00844 2.04038 A13 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00059 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.97557 0.00052 0.09360 0.00000 0.12724 2.10281 A20 1.95781 -0.00413 0.00038 0.00000 -0.00142 1.95639 A21 1.58951 0.00323 0.05801 0.00000 0.07483 1.66434 A22 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A23 1.94321 -0.00359 0.04841 0.00000 0.07971 2.02292 A24 1.91730 0.00012 0.01815 0.00000 0.01175 1.92905 A25 1.98657 0.00106 -0.03018 0.00000 -0.03841 1.94816 A26 1.92426 0.00071 -0.05339 0.00000 -0.06292 1.86134 A27 1.78900 0.00216 0.00994 0.00000 -0.00041 1.78859 A28 1.89967 -0.00031 0.00411 0.00000 0.00613 1.90581 A29 1.95806 0.00145 -0.02247 0.00000 -0.01892 1.93914 A30 1.90779 -0.00093 0.01486 0.00000 0.01542 1.92321 A31 1.95260 -0.00092 0.00378 0.00000 0.00148 1.95408 A32 1.87919 -0.00093 0.00337 0.00000 0.00376 1.88295 A33 1.91401 0.00049 -0.00223 0.00000 -0.00471 1.90931 A34 1.84743 0.00078 0.00401 0.00000 0.00443 1.85187 D1 -0.00283 0.00007 0.00897 0.00000 0.00891 0.00607 D2 3.13515 0.00022 0.01230 0.00000 0.01267 -3.13537 D3 3.13529 0.00003 0.00764 0.00000 0.00743 -3.14046 D4 -0.00990 0.00018 0.01097 0.00000 0.01119 0.00128 D5 0.00197 -0.00004 -0.00335 0.00000 -0.00363 -0.00166 D6 3.13957 -0.00008 -0.00418 0.00000 -0.00416 3.13541 D7 -3.13617 0.00000 -0.00201 0.00000 -0.00215 -3.13832 D8 0.00143 -0.00004 -0.00284 0.00000 -0.00268 -0.00125 D9 0.00291 0.00001 -0.00463 0.00000 -0.00408 -0.00117 D10 3.12008 0.00016 0.01272 0.00000 0.01360 3.13368 D11 -3.13508 -0.00014 -0.00796 0.00000 -0.00784 3.14027 D12 -0.01791 0.00001 0.00939 0.00000 0.00985 -0.00806 D13 -0.00214 -0.00013 -0.00522 0.00000 -0.00589 -0.00803 D14 -3.12774 0.00082 -0.02842 0.00000 -0.03047 3.12498 D15 -3.11860 -0.00015 -0.02296 0.00000 -0.02412 3.14047 D16 0.03899 0.00080 -0.04616 0.00000 -0.04870 -0.00971 D17 2.73734 0.00076 -0.16267 0.00000 -0.16616 2.57118 D18 -1.46269 -0.00010 -0.16317 0.00000 -0.16335 -1.62604 D19 0.57771 -0.00028 -0.14609 0.00000 -0.14710 0.43061 D20 -0.42936 0.00084 -0.14492 0.00000 -0.14794 -0.57731 D21 1.65380 -0.00003 -0.14542 0.00000 -0.14513 1.50866 D22 -2.58900 -0.00020 -0.12834 0.00000 -0.12888 -2.71787 D23 0.00133 0.00016 0.01086 0.00000 0.01119 0.01252 D24 3.13567 0.00045 0.01454 0.00000 0.01444 -3.13307 D25 3.12772 -0.00075 0.03298 0.00000 0.03442 -3.12105 D26 -0.02112 -0.00047 0.03666 0.00000 0.03767 0.01654 D27 -0.32817 -0.00025 0.38814 0.00000 0.38770 0.05954 D28 1.80852 -0.00169 0.36657 0.00000 0.37090 2.17942 D29 -2.33961 -0.00125 0.36363 0.00000 0.36058 -1.97903 D30 2.82901 0.00071 0.36536 0.00000 0.36375 -3.09043 D31 -1.31749 -0.00073 0.34380 0.00000 0.34695 -0.97055 D32 0.81756 -0.00028 0.34086 0.00000 0.33663 1.15419 D33 -0.00122 -0.00008 -0.00660 0.00000 -0.00644 -0.00766 D34 -3.13881 -0.00004 -0.00578 0.00000 -0.00591 3.13846 D35 -3.13557 -0.00036 -0.01028 0.00000 -0.00969 3.13792 D36 0.01002 -0.00032 -0.00946 0.00000 -0.00916 0.00086 D37 0.58718 0.00562 0.33353 0.00000 0.33211 0.91929 D38 -1.32263 0.00473 0.30538 0.00000 0.29614 -1.02649 D39 1.10786 -0.00575 -0.52001 0.00000 -0.51526 0.59260 D40 -1.02480 -0.00395 -0.53611 0.00000 -0.53826 -1.56306 D41 -3.04501 -0.00501 -0.52376 0.00000 -0.51969 2.71849 D42 0.91824 -0.00279 0.03969 0.00000 0.04485 0.96309 D43 -1.18160 -0.00191 0.03281 0.00000 0.03485 -1.14675 D44 3.09929 -0.00257 0.02740 0.00000 0.03002 3.12931 D45 -1.06596 0.00043 0.01679 0.00000 0.01801 -1.04796 D46 3.11738 0.00131 0.00990 0.00000 0.00800 3.12539 D47 1.11508 0.00064 0.00450 0.00000 0.00318 1.11826 Item Value Threshold Converged? Maximum Force 0.014039 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.713045 0.001800 NO RMS Displacement 0.158941 0.001200 NO Predicted change in Energy=-3.836383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350000 -0.394482 0.074529 2 6 0 1.600766 -0.747872 0.579029 3 6 0 2.681467 0.151857 0.512850 4 6 0 2.491023 1.416493 -0.070059 5 6 0 1.228357 1.759570 -0.586254 6 6 0 0.162507 0.864562 -0.511860 7 1 0 -0.479704 -1.097235 0.131526 8 1 0 1.743721 -1.729127 1.028531 9 1 0 1.078943 2.736199 -1.046151 10 1 0 -0.811529 1.140369 -0.911538 11 8 0 4.857921 2.061828 0.299285 12 16 0 5.379716 0.482209 0.123907 13 8 0 5.266946 0.016031 -1.257020 14 6 0 3.571170 2.454538 -0.170871 15 1 0 3.702831 2.778496 -1.225123 16 1 0 3.345990 3.342542 0.458980 17 6 0 4.002483 -0.259061 1.072945 18 1 0 4.093593 0.077989 2.124198 19 1 0 4.119614 -1.358500 1.092078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394209 0.000000 3 C 2.434410 1.407767 0.000000 4 C 2.807938 2.428651 1.405473 0.000000 5 C 2.418281 2.789953 2.429876 1.406586 0.000000 6 C 1.401499 2.420449 2.811252 2.433475 1.393775 7 H 1.088815 2.156541 3.420328 3.896753 3.404998 8 H 2.152639 1.088737 2.164115 3.414715 3.878677 9 H 3.404180 3.879724 3.417219 2.165260 1.089786 10 H 2.162694 3.406818 3.899623 3.419237 2.156468 11 O 5.138611 4.310653 2.903541 2.480943 3.748236 12 S 5.105787 4.000087 2.746079 3.042212 4.401109 13 O 5.110568 4.170791 3.136174 3.328050 4.449725 14 C 4.307328 3.834093 2.561520 1.501472 2.478769 15 H 4.795661 4.484297 3.311037 2.158172 2.751252 16 H 4.805113 4.448787 3.259595 2.172675 2.843006 17 C 3.788906 2.500227 1.492529 2.529515 3.810982 18 H 4.294049 3.046929 2.143828 3.028957 4.287638 19 H 4.021781 2.642098 2.164474 3.421031 4.571490 6 7 8 9 10 6 C 0.000000 7 H 2.162181 0.000000 8 H 3.405916 2.479420 0.000000 9 H 2.151359 4.302501 4.968437 0.000000 10 H 1.088374 2.490975 4.304320 2.477635 0.000000 11 O 4.913075 6.204680 4.959978 4.067634 5.870080 12 S 5.269692 6.068566 4.350725 4.994612 6.311642 13 O 5.227864 6.015929 4.547795 4.998314 6.191231 14 C 3.776675 5.395935 4.720295 2.656434 4.635049 15 H 4.087270 5.861347 5.407008 2.630325 4.812613 16 H 4.149395 5.869819 5.349157 2.787933 4.900290 17 C 4.303435 4.656051 2.695380 4.691400 5.391779 18 H 4.798013 5.125128 3.160388 5.119112 5.865540 19 H 4.813867 4.705810 2.405467 5.530304 5.880050 11 12 13 14 15 11 O 0.000000 12 S 1.672790 0.000000 13 O 2.602820 1.461847 0.000000 14 C 1.425130 2.692176 3.162545 0.000000 15 H 2.042466 3.147183 3.174695 1.110735 0.000000 16 H 1.987879 3.525595 4.207184 1.111742 1.811542 17 C 2.591688 1.829460 2.665198 3.016078 3.820689 18 H 2.801807 2.412192 3.579558 3.344884 4.320114 19 H 3.587793 2.431752 2.953637 4.054021 4.760028 16 17 18 19 16 H 0.000000 17 C 3.712072 0.000000 18 H 3.740210 1.107717 0.000000 19 H 4.806152 1.105826 1.769025 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 2.910342 -0.871334 0.138570 2 6 0 1.681445 -1.436731 -0.199004 3 6 0 0.536395 -0.630717 -0.343955 4 6 0 0.639898 0.756544 -0.143586 5 6 0 1.881659 1.316160 0.207621 6 6 0 3.011393 0.511348 0.343949 7 1 0 3.790256 -1.503361 0.247251 8 1 0 1.605985 -2.512022 -0.351985 9 1 0 1.964099 2.390377 0.371615 10 1 0 3.968475 0.954135 0.613191 11 8 0 -1.775710 1.108851 -0.586074 12 16 0 -2.171803 -0.390208 0.041747 13 8 0 -1.998892 -0.441877 1.492412 14 6 0 -0.514566 1.704737 -0.293789 15 1 0 -0.651688 2.301332 0.633036 16 1 0 -0.369381 2.393914 -1.153978 17 6 0 -0.759129 -1.271587 -0.716173 18 1 0 -0.894640 -1.249690 -1.815352 19 1 0 -0.792067 -2.337671 -0.424228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759533 0.7572499 0.6365297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9021837425 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004428 -0.000689 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.034262 -0.005758 0.001006 Ang= -3.98 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) = -0.776497085051E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000531153 0.000885774 -0.000443035 2 6 0.000024001 0.000319033 -0.000127281 3 6 0.001827841 -0.001047762 0.000618605 4 6 -0.001927687 -0.000571227 0.002075472 5 6 0.000023218 -0.000356112 0.000569317 6 6 0.000334825 -0.001156571 0.000252649 7 1 0.000068704 0.000080482 0.000028656 8 1 -0.000031491 0.000015846 -0.000136179 9 1 0.000105498 -0.000120324 -0.000074629 10 1 0.000077505 -0.000059360 0.000081283 11 8 0.002231488 0.003900293 0.000232780 12 16 -0.000531324 -0.004159719 0.001277082 13 8 0.000213289 0.000609931 -0.000109314 14 6 -0.000703311 0.001542026 -0.002176779 15 1 0.000355066 0.000424603 -0.000734291 16 1 -0.000285799 -0.000199602 0.000246035 17 6 -0.002010241 -0.000663148 -0.001301673 18 1 0.000069618 0.000291231 0.000070685 19 1 -0.000372353 0.000264607 -0.000349383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159719 RMS 0.001121779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003609706 RMS 0.000724771 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01595 0.01620 0.01720 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21728 0.22001 0.22683 0.23064 Eigenvalues --- 0.24277 0.24713 0.32492 0.32537 0.32888 Eigenvalues --- 0.33161 0.33230 0.34857 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38365 0.39551 0.41448 Eigenvalues --- 0.43922 0.45746 0.46104 0.46436 0.50119 Eigenvalues --- 0.91980 RFO step: Lambda=-1.86577373D-04 EMin= 2.77545174D-04 Quartic linear search produced a step of -0.10489. Iteration 1 RMS(Cart)= 0.01803819 RMS(Int)= 0.00054122 Iteration 2 RMS(Cart)= 0.00027607 RMS(Int)= 0.00049866 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63310 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66029 -0.00066 -0.00047 -0.00040 -0.00081 2.65948 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00042 0.00038 -0.00254 -0.00205 2.65391 R7 2.82047 -0.00284 -0.00134 -0.00424 -0.00602 2.81445 R8 2.65806 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R9 2.83737 0.00249 0.00001 0.00322 0.00358 2.84095 R10 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 3.16111 0.00361 -0.00041 0.00730 0.00703 3.16814 R14 2.69310 0.00235 0.00121 0.00110 0.00275 2.69586 R15 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76290 R16 3.45718 -0.00032 0.00057 -0.00260 -0.00236 3.45481 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R18 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R19 2.09328 0.00016 -0.00013 0.00080 0.00067 2.09395 R20 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09292 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09597 A3 2.09414 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08937 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08352 0.00015 0.00039 0.00000 0.00043 2.08394 A8 2.07814 -0.00100 0.00183 -0.00553 -0.00437 2.07377 A9 2.12151 0.00085 -0.00222 0.00550 0.00391 2.12543 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08548 A11 2.15609 0.00081 -0.00190 0.00432 0.00381 2.15990 A12 2.04038 -0.00012 0.00202 -0.00348 -0.00262 2.03776 A13 2.10629 0.00020 -0.00017 0.00083 0.00095 2.10723 A14 2.09039 -0.00016 0.00016 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09062 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 2.10281 -0.00162 0.00554 -0.01725 -0.00894 2.09387 A20 1.95639 -0.00078 0.00022 -0.00442 -0.00436 1.95203 A21 1.66434 0.00129 0.00386 -0.00108 0.00417 1.66851 A22 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A23 2.02292 -0.00096 0.00141 -0.00824 -0.00430 2.01862 A24 1.92905 0.00050 0.00243 -0.00052 0.00143 1.93049 A25 1.94816 -0.00011 -0.00206 0.00198 -0.00078 1.94737 A26 1.86134 0.00054 -0.00417 0.00967 0.00469 1.86603 A27 1.78859 0.00003 0.00205 -0.00394 -0.00272 1.78588 A28 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A29 1.93914 0.00004 -0.00255 0.00629 0.00401 1.94316 A30 1.92321 0.00011 0.00138 -0.00282 -0.00137 1.92184 A31 1.95408 -0.00040 0.00061 -0.00325 -0.00283 1.95125 A32 1.88295 -0.00024 0.00029 -0.00243 -0.00214 1.88080 A33 1.90931 0.00027 0.00004 0.00035 0.00023 1.90954 A34 1.85187 0.00023 0.00034 0.00162 0.00200 1.85387 D1 0.00607 0.00001 0.00088 -0.00339 -0.00252 0.00355 D2 -3.13537 0.00015 0.00115 -0.00271 -0.00154 -3.13690 D3 -3.14046 -0.00003 0.00076 -0.00207 -0.00132 3.14141 D4 0.00128 0.00010 0.00104 -0.00139 -0.00033 0.00095 D5 -0.00166 -0.00003 -0.00030 0.00156 0.00125 -0.00041 D6 3.13541 -0.00005 -0.00041 0.00130 0.00090 3.13630 D7 -3.13832 0.00001 -0.00018 0.00023 0.00004 -3.13827 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00051 0.00107 0.00060 -0.00058 D10 3.13368 0.00030 0.00114 -0.00399 -0.00280 3.13088 D11 3.14027 -0.00010 -0.00078 0.00039 -0.00039 3.13988 D12 -0.00806 0.00016 0.00086 -0.00467 -0.00379 -0.01185 D13 -0.00803 -0.00005 -0.00044 0.00303 0.00257 -0.00546 D14 3.12498 0.00048 -0.00254 0.02388 0.02123 -3.13698 D15 3.14047 -0.00032 -0.00210 0.00827 0.00611 -3.13661 D16 -0.00971 0.00022 -0.00421 0.02912 0.02477 0.01506 D17 2.57118 0.00007 -0.01539 0.02812 0.01251 2.58368 D18 -1.62604 -0.00013 -0.01579 0.02728 0.01150 -1.61454 D19 0.43061 -0.00003 -0.01405 0.02543 0.01133 0.44194 D20 -0.57731 0.00034 -0.01372 0.02292 0.00901 -0.56830 D21 1.50866 0.00014 -0.01412 0.02208 0.00800 1.51667 D22 -2.71787 0.00024 -0.01238 0.02023 0.00783 -2.71004 D23 0.01252 0.00003 0.00102 -0.00488 -0.00386 0.00866 D24 -3.13307 0.00021 0.00142 0.00118 0.00258 -3.13050 D25 -3.12105 -0.00047 0.00304 -0.02441 -0.02127 3.14087 D26 0.01654 -0.00029 0.00345 -0.01835 -0.01483 0.00171 D27 0.05954 -0.00106 0.03765 -0.09081 -0.05320 0.00634 D28 2.17942 -0.00066 0.03506 -0.08440 -0.04897 2.13045 D29 -1.97903 -0.00035 0.03555 -0.08145 -0.04613 -2.02517 D30 -3.09043 -0.00055 0.03557 -0.07046 -0.03500 -3.12543 D31 -0.97055 -0.00014 0.03298 -0.06405 -0.03078 -1.00133 D32 1.15419 0.00016 0.03347 -0.06110 -0.02794 1.12625 D33 -0.00766 0.00000 -0.00066 0.00259 0.00195 -0.00572 D34 3.13846 0.00003 -0.00055 0.00285 0.00230 3.14076 D35 3.13792 -0.00018 -0.00106 -0.00346 -0.00448 3.13344 D36 0.00086 -0.00015 -0.00095 -0.00320 -0.00413 -0.00327 D37 0.91929 0.00104 0.03246 -0.04155 -0.00919 0.91010 D38 -1.02649 0.00044 0.03056 -0.04123 -0.01141 -1.03791 D39 0.59260 -0.00018 -0.05088 0.09273 0.04225 0.63485 D40 -1.56306 -0.00060 -0.05172 0.09146 0.03966 -1.52340 D41 2.71849 -0.00084 -0.05117 0.08778 0.03698 2.75547 D42 0.96309 -0.00001 0.00330 -0.01756 -0.01382 0.94927 D43 -1.14675 -0.00002 0.00296 -0.01634 -0.01318 -1.15993 D44 3.12931 -0.00030 0.00238 -0.01713 -0.01451 3.11480 D45 -1.04796 0.00027 0.00150 -0.01267 -0.01108 -1.05904 D46 3.12539 0.00027 0.00116 -0.01145 -0.01044 3.11494 D47 1.11826 -0.00001 0.00058 -0.01224 -0.01177 1.10649 Item Value Threshold Converged? Maximum Force 0.003610 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.085175 0.001800 NO RMS Displacement 0.018020 0.001200 NO Predicted change in Energy=-9.283105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350405 -0.394811 0.075044 2 6 0 1.601995 -0.748912 0.574672 3 6 0 2.681403 0.151902 0.511357 4 6 0 2.489193 1.418962 -0.063025 5 6 0 1.224233 1.764010 -0.570975 6 6 0 0.159889 0.867391 -0.500896 7 1 0 -0.478006 -1.099184 0.128778 8 1 0 1.747098 -1.732755 1.017680 9 1 0 1.073596 2.742254 -1.026828 10 1 0 -0.815382 1.144556 -0.896307 11 8 0 4.851828 2.071244 0.317841 12 16 0 5.381947 0.490189 0.144855 13 8 0 5.290534 0.034380 -1.241333 14 6 0 3.573155 2.453339 -0.186291 15 1 0 3.718207 2.743413 -1.249852 16 1 0 3.342845 3.360453 0.413907 17 6 0 3.997598 -0.264360 1.070372 18 1 0 4.081921 0.058107 2.127127 19 1 0 4.113359 -1.363772 1.072855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433684 1.407336 0.000000 4 C 2.807712 2.427643 1.404386 0.000000 5 C 2.416904 2.787470 2.427690 1.406127 0.000000 6 C 1.400413 2.418460 2.809735 2.433437 1.393436 7 H 1.088712 2.155903 3.419569 3.896423 3.403697 8 H 2.151606 1.088696 2.163613 3.413495 3.876155 9 H 3.402691 3.877144 3.414818 2.164239 1.089704 10 H 2.161534 3.404807 3.897998 3.419045 2.156292 11 O 5.138403 4.310528 2.903802 2.480439 3.747510 12 S 5.109258 4.001019 2.746216 3.045301 4.406996 13 O 5.130490 4.185301 3.145361 3.339609 4.469430 14 C 4.308872 3.836528 2.564868 1.503365 2.478022 15 H 4.790187 4.472536 3.300417 2.161760 2.764057 16 H 4.813682 4.465790 3.277469 2.173839 2.829689 17 C 3.782818 2.493877 1.489342 2.528527 3.807868 18 H 4.282568 3.035034 2.140318 3.030755 4.284418 19 H 4.011775 2.633095 2.159409 3.416394 4.564236 6 7 8 9 10 6 C 0.000000 7 H 2.161207 0.000000 8 H 3.403831 2.478436 0.000000 9 H 2.150948 4.301109 4.965816 0.000000 10 H 1.088267 2.489777 4.302158 2.477482 0.000000 11 O 4.912624 6.204393 4.959792 4.066131 5.869427 12 S 5.275335 6.071690 4.349188 5.000652 6.318157 13 O 5.250302 6.036408 4.558711 5.016090 6.215605 14 C 3.776849 5.397369 4.723073 2.652879 4.634253 15 H 4.091701 5.854432 5.391016 2.653998 4.820246 16 H 4.145290 5.879504 5.371380 2.758147 4.890574 17 C 4.298576 4.649147 2.687697 4.689111 5.386803 18 H 4.789966 5.111326 3.144751 5.118798 5.857056 19 H 4.804655 4.694883 2.395493 5.523430 5.870417 11 12 13 14 15 11 O 0.000000 12 S 1.676509 0.000000 13 O 2.602365 1.462065 0.000000 14 C 1.426586 2.689859 3.148629 0.000000 15 H 2.048064 3.128938 3.132275 1.111910 0.000000 16 H 1.987037 3.531110 4.194767 1.111817 1.813760 17 C 2.598279 1.828209 2.665504 3.024110 3.808963 18 H 2.814071 2.409599 3.578803 3.368662 4.329797 19 H 3.593705 2.430571 2.948904 4.055565 4.734985 16 17 18 19 16 H 0.000000 17 C 3.741513 0.000000 18 H 3.793000 1.108073 0.000000 19 H 4.831792 1.105493 1.770372 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 2.912434 -0.871073 0.141867 2 6 0 1.682781 -1.436957 -0.188619 3 6 0 0.538061 -0.631561 -0.335419 4 6 0 0.642235 0.755943 -0.144944 5 6 0 1.886079 1.316423 0.195512 6 6 0 3.015326 0.512100 0.335258 7 1 0 3.791884 -1.503103 0.253227 8 1 0 1.606080 -2.513197 -0.333818 9 1 0 1.968977 2.391293 0.354375 10 1 0 3.973525 0.955948 0.598278 11 8 0 -1.770811 1.109893 -0.597161 12 16 0 -2.173069 -0.391715 0.030570 13 8 0 -2.019927 -0.432482 1.484021 14 6 0 -0.516251 1.705714 -0.271240 15 1 0 -0.662960 2.272000 0.674350 16 1 0 -0.368679 2.421471 -1.109125 17 6 0 -0.752301 -1.278096 -0.702979 18 1 0 -0.881691 -1.271979 -1.803454 19 1 0 -0.782318 -2.339238 -0.394447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818996 0.7561648 0.6347623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8694422573 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000916 0.000906 0.000081 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777915712601E-01 A.U. after 14 cycles NFock= 13 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 -0.000115957 0.000212221 -0.000173890 2 6 -0.000182010 -0.000351686 0.000161475 3 6 0.000732669 -0.000681155 0.000558019 4 6 -0.000919235 0.000625900 0.000427344 5 6 -0.000104469 0.000103998 -0.000060280 6 6 -0.000175254 -0.000360872 -0.000014556 7 1 -0.000014509 -0.000036346 0.000006256 8 1 -0.000023798 -0.000089388 -0.000085749 9 1 -0.000023953 0.000042572 0.000024733 10 1 -0.000014282 0.000039109 0.000031939 11 8 0.001136198 0.002958324 -0.000399680 12 16 0.000028371 -0.003186711 0.001150207 13 8 0.000064312 0.000625988 -0.000072995 14 6 -0.000371917 0.000752331 -0.001042883 15 1 0.000219147 -0.000018335 0.000059522 16 1 -0.000242176 -0.000154222 -0.000000095 17 6 -0.000163400 -0.000508187 -0.000618977 18 1 0.000137772 0.000131079 0.000222463 19 1 0.000032493 -0.000104619 -0.000172854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186711 RMS 0.000701094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626218 RMS 0.000418503 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.28D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.6053D-01 4.1461D-01 Trust test= 1.53D+00 RLast= 1.38D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01158 0.01614 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05921 0.06311 0.06744 Eigenvalues --- 0.07102 0.09928 0.10723 0.12135 0.12338 Eigenvalues --- 0.14936 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19914 0.21150 0.22000 0.22701 0.22962 Eigenvalues --- 0.24432 0.24701 0.31942 0.32500 0.32652 Eigenvalues --- 0.33169 0.33299 0.33808 0.34867 0.34936 Eigenvalues --- 0.34998 0.35039 0.37178 0.39710 0.41560 Eigenvalues --- 0.42612 0.44729 0.45814 0.46173 0.54816 Eigenvalues --- 0.91979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.54986818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97881 -0.97881 Iteration 1 RMS(Cart)= 0.03965140 RMS(Int)= 0.00103723 Iteration 2 RMS(Cart)= 0.00124411 RMS(Int)= 0.00032464 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00032464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00148 -0.00040 2.64600 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65948 0.00048 -0.00080 0.00322 0.00237 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65391 0.00132 -0.00201 0.00232 0.00003 2.65394 R7 2.81445 -0.00014 -0.00589 0.00407 -0.00165 2.81280 R8 2.65720 0.00029 -0.00085 0.00163 0.00071 2.65790 R9 2.84095 0.00128 0.00350 0.00076 0.00393 2.84488 R10 2.63321 0.00029 -0.00063 0.00106 0.00049 2.63370 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 3.16814 0.00263 0.00688 0.00773 0.01470 3.18285 R14 2.69586 0.00131 0.00269 0.00085 0.00336 2.69922 R15 2.76290 -0.00013 0.00040 0.00011 0.00051 2.76341 R16 3.45481 -0.00019 -0.00231 -0.00304 -0.00507 3.44974 R17 2.10120 -0.00003 0.00217 -0.00114 0.00103 2.10224 R18 2.10103 -0.00008 0.00014 0.00012 0.00026 2.10128 R19 2.09395 0.00026 0.00066 0.00197 0.00263 2.09658 R20 2.08908 0.00011 -0.00062 0.00147 0.00085 2.08993 A1 2.09292 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09597 -0.00009 0.00032 -0.00029 0.00001 2.09599 A3 2.09429 -0.00006 0.00014 0.00016 0.00029 2.09457 A4 2.10615 0.00002 0.00053 0.00060 0.00097 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00020 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00156 -0.00107 2.08287 A8 2.07377 -0.00019 -0.00427 -0.00158 -0.00522 2.06855 A9 2.12543 0.00034 0.00383 0.00312 0.00624 2.13166 A10 2.08548 -0.00025 -0.00118 0.00068 -0.00029 2.08519 A11 2.15990 0.00020 0.00373 0.00140 0.00376 2.16365 A12 2.03776 0.00005 -0.00257 -0.00212 -0.00388 2.03388 A13 2.10723 0.00010 0.00093 0.00040 0.00111 2.10835 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00044 -0.00041 2.08603 A16 2.09062 0.00013 -0.00020 -0.00022 -0.00041 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00045 2.09588 A18 2.09713 -0.00009 0.00035 -0.00039 -0.00005 2.09708 A19 2.09387 -0.00079 -0.00875 -0.00702 -0.01686 2.07701 A20 1.95203 -0.00077 -0.00427 -0.01037 -0.01444 1.93759 A21 1.66851 0.00082 0.00408 0.00485 0.00820 1.67671 A22 1.87964 0.00019 0.00124 0.00095 0.00218 1.88182 A23 2.01862 -0.00015 -0.00421 -0.00090 -0.00677 2.01185 A24 1.93049 0.00011 0.00140 -0.00261 -0.00097 1.92952 A25 1.94737 -0.00012 -0.00077 0.00013 -0.00013 1.94724 A26 1.86603 0.00013 0.00459 0.00115 0.00633 1.87236 A27 1.78588 -0.00002 -0.00266 0.00121 -0.00103 1.78485 A28 1.90767 0.00006 0.00182 0.00149 0.00321 1.91088 A29 1.94316 0.00000 0.00393 0.00724 0.01076 1.95392 A30 1.92184 0.00011 -0.00134 -0.00066 -0.00186 1.91997 A31 1.95125 -0.00003 -0.00277 0.00016 -0.00252 1.94873 A32 1.88080 -0.00022 -0.00210 -0.00350 -0.00563 1.87517 A33 1.90954 0.00007 0.00023 -0.00366 -0.00317 1.90637 A34 1.85387 0.00007 0.00196 -0.00009 0.00180 1.85567 D1 0.00355 0.00003 -0.00247 -0.00175 -0.00420 -0.00065 D2 -3.13690 0.00010 -0.00151 0.00066 -0.00083 -3.13773 D3 3.14141 0.00000 -0.00129 -0.00043 -0.00171 3.13970 D4 0.00095 0.00007 -0.00033 0.00198 0.00166 0.00261 D5 -0.00041 0.00001 0.00122 0.00377 0.00499 0.00458 D6 3.13630 -0.00001 0.00088 0.00357 0.00444 3.14074 D7 -3.13827 0.00004 0.00004 0.00245 0.00250 -3.13577 D8 -0.00156 0.00003 -0.00030 0.00225 0.00195 0.00039 D9 -0.00058 -0.00003 0.00058 -0.00298 -0.00243 -0.00300 D10 3.13088 0.00016 -0.00274 -0.00471 -0.00740 3.12348 D11 3.13988 -0.00010 -0.00038 -0.00538 -0.00580 3.13408 D12 -0.01185 0.00009 -0.00370 -0.00712 -0.01077 -0.02262 D13 -0.00546 -0.00001 0.00252 0.00563 0.00816 0.00270 D14 -3.13698 0.00025 0.02078 0.01078 0.03175 -3.10523 D15 -3.13661 -0.00020 0.00598 0.00745 0.01339 -3.12321 D16 0.01506 0.00006 0.02424 0.01260 0.03698 0.05204 D17 2.58368 0.00012 0.01224 0.02345 0.03591 2.61959 D18 -1.61454 -0.00008 0.01126 0.02328 0.03454 -1.58000 D19 0.44194 0.00006 0.01109 0.02283 0.03401 0.47595 D20 -0.56830 0.00032 0.00882 0.02164 0.03074 -0.53756 D21 1.51667 0.00012 0.00783 0.02147 0.02938 1.54604 D22 -2.71004 0.00026 0.00766 0.02102 0.02885 -2.68120 D23 0.00866 0.00005 -0.00378 -0.00366 -0.00744 0.00122 D24 -3.13050 0.00004 0.00252 -0.00491 -0.00239 -3.13289 D25 3.14087 -0.00019 -0.02082 -0.00843 -0.02925 3.11162 D26 0.00171 -0.00020 -0.01451 -0.00969 -0.02421 -0.02250 D27 0.00634 -0.00057 -0.05207 -0.04725 -0.09941 -0.09307 D28 2.13045 -0.00042 -0.04794 -0.04847 -0.09675 2.03370 D29 -2.02517 -0.00035 -0.04516 -0.04830 -0.09341 -2.11858 D30 -3.12543 -0.00032 -0.03426 -0.04225 -0.07648 3.08127 D31 -1.00133 -0.00017 -0.03013 -0.04347 -0.07382 -1.07514 D32 1.12625 -0.00010 -0.02735 -0.04330 -0.07048 1.05577 D33 -0.00572 -0.00005 0.00190 -0.00106 0.00083 -0.00489 D34 3.14076 -0.00003 0.00225 -0.00087 0.00138 -3.14104 D35 3.13344 -0.00005 -0.00439 0.00019 -0.00421 3.12924 D36 -0.00327 -0.00003 -0.00404 0.00039 -0.00365 -0.00692 D37 0.91010 0.00071 -0.00899 -0.00744 -0.01639 0.89371 D38 -1.03791 0.00032 -0.01117 -0.00803 -0.01876 -1.05667 D39 0.63485 -0.00026 0.04136 0.04028 0.08118 0.71603 D40 -1.52340 -0.00041 0.03882 0.04341 0.08217 -1.44123 D41 2.75547 -0.00051 0.03620 0.04079 0.07661 2.83208 D42 0.94927 -0.00023 -0.01353 -0.02239 -0.03596 0.91331 D43 -1.15993 -0.00023 -0.01290 -0.02369 -0.03652 -1.19645 D44 3.11480 -0.00023 -0.01420 -0.01979 -0.03401 3.08079 D45 -1.05904 0.00023 -0.01085 -0.01336 -0.02419 -1.08323 D46 3.11494 0.00024 -0.01022 -0.01467 -0.02475 3.09019 D47 1.10649 0.00023 -0.01152 -0.01077 -0.02224 1.08425 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.184832 0.001800 NO RMS Displacement 0.039565 0.001200 NO Predicted change in Energy=-1.000258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345269 -0.392982 0.079291 2 6 0 1.600167 -0.751884 0.567426 3 6 0 2.681013 0.149306 0.506114 4 6 0 2.485802 1.420659 -0.057718 5 6 0 1.215292 1.772686 -0.547749 6 6 0 0.150309 0.876346 -0.478711 7 1 0 -0.482537 -1.098414 0.130327 8 1 0 1.747690 -1.741466 0.997163 9 1 0 1.062069 2.755389 -0.993371 10 1 0 -0.828280 1.159539 -0.861575 11 8 0 4.834751 2.093021 0.358088 12 16 0 5.392224 0.512134 0.194218 13 8 0 5.349926 0.083335 -1.203197 14 6 0 3.575965 2.446602 -0.216949 15 1 0 3.753772 2.663687 -1.293432 16 1 0 3.329671 3.390868 0.316098 17 6 0 3.993929 -0.276643 1.063211 18 1 0 4.063197 0.009495 2.132902 19 1 0 4.115587 -1.375273 1.026845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393505 0.000000 3 C 2.435560 1.408591 0.000000 4 C 2.808905 2.427982 1.404404 0.000000 5 C 2.416658 2.786610 2.427823 1.406502 0.000000 6 C 1.400203 2.418186 2.811215 2.434756 1.393693 7 H 1.088807 2.156107 3.421413 3.897708 3.403766 8 H 2.151205 1.088904 2.165004 3.414179 3.875496 9 H 3.402448 3.876416 3.414836 2.164247 1.089845 10 H 2.161659 3.404840 3.899523 3.420162 2.156530 11 O 5.139396 4.312753 2.904914 2.478412 3.744815 12 S 5.128762 4.014564 2.753106 3.055517 4.425638 13 O 5.188280 4.230057 3.170046 3.362107 4.514279 14 C 4.311426 3.840486 2.569305 1.505447 2.477169 15 H 4.779696 4.446002 3.272811 2.163298 2.791740 16 H 4.824962 4.496303 3.311282 2.175679 2.799168 17 C 3.780788 2.490332 1.488469 2.532146 3.809956 18 H 4.266415 3.016112 2.139257 3.046043 4.290139 19 H 4.009745 2.631923 2.157199 3.413167 4.560779 6 7 8 9 10 6 C 0.000000 7 H 2.161272 0.000000 8 H 3.403347 2.477668 0.000000 9 H 2.151043 4.301198 4.965281 0.000000 10 H 1.088311 2.490333 4.301902 2.477404 0.000000 11 O 4.911673 6.205698 4.964036 4.061810 5.867613 12 S 5.297467 6.091861 4.359594 5.019244 6.342595 13 O 5.309403 6.098561 4.598651 5.056641 6.280537 14 C 3.777479 5.399924 4.728274 2.649123 4.633514 15 H 4.104060 5.841816 5.355051 2.709928 4.841918 16 H 4.130725 5.892461 5.413628 2.694543 4.863569 17 C 4.298875 4.645894 2.682473 4.692393 5.387126 18 H 4.783581 5.089349 3.117265 5.130331 5.849448 19 H 4.802074 4.692883 2.396230 5.519748 5.867983 11 12 13 14 15 11 O 0.000000 12 S 1.684291 0.000000 13 O 2.596508 1.462335 0.000000 14 C 1.428366 2.685149 3.115229 0.000000 15 H 2.054676 3.086553 3.035468 1.112455 0.000000 16 H 1.987822 3.543458 4.162866 1.111952 1.816381 17 C 2.611414 1.825526 2.665504 3.038020 3.775842 18 H 2.843649 2.403634 3.576406 3.420335 4.345140 19 H 3.604649 2.425979 2.936702 4.055237 4.672023 16 17 18 19 16 H 0.000000 17 C 3.801323 0.000000 18 H 3.908008 1.109465 0.000000 19 H 4.882512 1.105943 1.773045 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 2.923489 -0.869914 0.146188 2 6 0 1.690613 -1.440552 -0.164047 3 6 0 0.542726 -0.637698 -0.312063 4 6 0 0.648223 0.752152 -0.140190 5 6 0 1.897250 1.317858 0.173110 6 6 0 3.028766 0.516318 0.313059 7 1 0 3.803768 -1.500523 0.259951 8 1 0 1.613112 -2.519450 -0.289275 9 1 0 1.981342 2.395117 0.315250 10 1 0 3.989966 0.965110 0.556164 11 8 0 -1.755869 1.110910 -0.624094 12 16 0 -2.181055 -0.392531 0.004966 13 8 0 -2.072827 -0.400482 1.463269 14 6 0 -0.516720 1.701544 -0.229264 15 1 0 -0.686857 2.203835 0.748648 16 1 0 -0.359021 2.469227 -1.018080 17 6 0 -0.744163 -1.296186 -0.666820 18 1 0 -0.860397 -1.332932 -1.769567 19 1 0 -0.776570 -2.344434 -0.315771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0976916 0.7512820 0.6292414 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6284816106 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003587 0.002123 0.000560 Ang= 0.48 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) = -0.779164728179E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.000114861 0.000141635 0.000213586 2 6 0.000060342 0.000121203 -0.000050329 3 6 -0.000643108 -0.000568169 0.000412973 4 6 -0.000369977 0.000750897 -0.000949482 5 6 -0.000130416 -0.000197038 -0.000224504 6 6 0.000084218 0.000054862 0.000050303 7 1 0.000047411 -0.000015989 -0.000037987 8 1 0.000004611 0.000101831 -0.000009006 9 1 -0.000062562 0.000013800 0.000139686 10 1 0.000019594 0.000022478 0.000036458 11 8 -0.000143853 0.001122546 -0.000840510 12 16 0.000126381 -0.000786320 0.000807617 13 8 -0.000003157 0.000320798 -0.000264185 14 6 0.000237286 -0.000352271 0.000546922 15 1 0.000031274 -0.000127259 0.000514779 16 1 0.000099125 -0.000273825 -0.000242312 17 6 0.000641332 0.000023337 -0.000034304 18 1 -0.000158217 -0.000192099 -0.000041518 19 1 0.000044855 -0.000160416 -0.000028185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122546 RMS 0.000365748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644190 RMS 0.000188763 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 4.3816D-01 8.5639D-01 Trust test= 1.25D+00 RLast= 2.85D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00672 0.01233 0.01610 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05693 0.05954 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12157 0.12310 Eigenvalues --- 0.14750 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19662 0.21346 0.22000 0.22726 0.23087 Eigenvalues --- 0.24530 0.24664 0.31710 0.32506 0.32751 Eigenvalues --- 0.33174 0.33447 0.34802 0.34879 0.34934 Eigenvalues --- 0.35005 0.35039 0.38006 0.41437 0.41538 Eigenvalues --- 0.42669 0.44540 0.45834 0.46281 0.55612 Eigenvalues --- 0.92019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.65075557D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37099 -0.43818 0.06719 Iteration 1 RMS(Cart)= 0.02858400 RMS(Int)= 0.00053892 Iteration 2 RMS(Cart)= 0.00063215 RMS(Int)= 0.00018712 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00020 -0.00109 -0.00085 2.63250 R2 2.64600 -0.00001 -0.00001 -0.00054 -0.00046 2.64554 R3 2.05755 -0.00003 0.00008 -0.00024 -0.00016 2.05739 R4 2.66185 -0.00035 0.00093 -0.00169 -0.00079 2.66106 R5 2.05773 -0.00010 0.00015 -0.00038 -0.00023 2.05750 R6 2.65394 0.00064 0.00015 -0.00051 -0.00051 2.65343 R7 2.81280 0.00059 -0.00021 0.00042 0.00030 2.81310 R8 2.65790 0.00002 0.00032 -0.00050 -0.00023 2.65768 R9 2.84488 0.00002 0.00122 -0.00045 0.00061 2.84550 R10 2.63370 -0.00017 0.00022 -0.00092 -0.00066 2.63304 R11 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 3.18285 0.00053 0.00498 0.00182 0.00685 3.18969 R14 2.69922 -0.00038 0.00106 -0.00223 -0.00126 2.69796 R15 2.76341 0.00016 0.00016 0.00043 0.00059 2.76400 R16 3.44974 0.00004 -0.00172 -0.00135 -0.00293 3.44681 R17 2.10224 -0.00052 0.00023 -0.00069 -0.00046 2.10178 R18 2.10128 -0.00037 0.00009 -0.00057 -0.00048 2.10080 R19 2.09658 -0.00010 0.00093 0.00010 0.00103 2.09761 R20 2.08993 0.00017 0.00036 0.00075 0.00111 2.09104 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09280 A2 2.09599 -0.00009 -0.00002 -0.00030 -0.00033 2.09565 A3 2.09457 -0.00004 0.00010 0.00008 0.00016 2.09473 A4 2.10712 0.00000 0.00032 0.00015 0.00037 2.10749 A5 2.08783 0.00003 -0.00039 0.00015 -0.00019 2.08764 A6 2.08823 -0.00003 0.00006 -0.00029 -0.00018 2.08805 A7 2.08287 -0.00006 -0.00043 -0.00017 -0.00056 2.08231 A8 2.06855 0.00008 -0.00164 -0.00157 -0.00282 2.06572 A9 2.13166 -0.00001 0.00205 0.00172 0.00333 2.13500 A10 2.08519 -0.00004 -0.00003 0.00028 0.00039 2.08558 A11 2.16365 -0.00033 0.00114 -0.00076 -0.00034 2.16331 A12 2.03388 0.00038 -0.00126 0.00056 -0.00018 2.03370 A13 2.10835 -0.00008 0.00035 -0.00035 -0.00013 2.10821 A14 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08897 A15 2.08603 0.00000 -0.00015 0.00004 -0.00004 2.08599 A16 2.09021 0.00005 -0.00014 -0.00013 -0.00026 2.08995 A17 2.09588 0.00000 0.00018 0.00015 0.00033 2.09621 A18 2.09708 -0.00004 -0.00004 -0.00002 -0.00006 2.09702 A19 2.07701 -0.00016 -0.00566 -0.00593 -0.01222 2.06478 A20 1.93759 -0.00042 -0.00506 -0.00577 -0.01071 1.92688 A21 1.67671 0.00017 0.00276 0.00148 0.00379 1.68050 A22 1.88182 0.00014 0.00073 0.00071 0.00140 1.88322 A23 2.01185 0.00056 -0.00222 -0.00063 -0.00378 2.00807 A24 1.92952 -0.00012 -0.00046 -0.00167 -0.00197 1.92755 A25 1.94724 -0.00002 0.00000 0.00163 0.00190 1.94915 A26 1.87236 -0.00021 0.00203 0.00170 0.00406 1.87642 A27 1.78485 -0.00024 -0.00020 -0.00071 -0.00065 1.78420 A28 1.91088 0.00001 0.00107 -0.00020 0.00081 1.91169 A29 1.95392 0.00004 0.00372 0.00548 0.00888 1.96280 A30 1.91997 -0.00010 -0.00060 -0.00271 -0.00322 1.91675 A31 1.94873 0.00000 -0.00075 -0.00220 -0.00286 1.94587 A32 1.87517 0.00004 -0.00194 0.00113 -0.00078 1.87439 A33 1.90637 0.00006 -0.00119 -0.00128 -0.00231 1.90406 A34 1.85567 -0.00004 0.00053 -0.00062 -0.00013 1.85554 D1 -0.00065 0.00007 -0.00139 0.00137 0.00000 -0.00065 D2 -3.13773 0.00001 -0.00020 -0.00014 -0.00033 -3.13807 D3 3.13970 0.00003 -0.00054 0.00054 0.00000 3.13970 D4 0.00261 -0.00003 0.00064 -0.00097 -0.00033 0.00228 D5 0.00458 0.00000 0.00177 -0.00040 0.00137 0.00595 D6 3.14074 0.00001 0.00159 0.00092 0.00250 -3.13995 D7 -3.13577 0.00004 0.00093 0.00044 0.00137 -3.13440 D8 0.00039 0.00005 0.00074 0.00175 0.00249 0.00289 D9 -0.00300 -0.00007 -0.00094 -0.00158 -0.00254 -0.00554 D10 3.12348 -0.00003 -0.00256 -0.00349 -0.00602 3.11746 D11 3.13408 -0.00001 -0.00212 -0.00007 -0.00221 3.13188 D12 -0.02262 0.00003 -0.00374 -0.00197 -0.00569 -0.02830 D13 0.00270 0.00001 0.00286 0.00082 0.00368 0.00639 D14 -3.10523 -0.00006 0.01035 -0.00218 0.00822 -3.09701 D15 -3.12321 -0.00004 0.00456 0.00283 0.00736 -3.11585 D16 0.05204 -0.00011 0.01205 -0.00017 0.01190 0.06394 D17 2.61959 0.00017 0.01248 0.02222 0.03480 2.65439 D18 -1.58000 0.00018 0.01204 0.02537 0.03739 -1.54261 D19 0.47595 0.00006 0.01186 0.02150 0.03341 0.50937 D20 -0.53756 0.00022 0.01080 0.02025 0.03118 -0.50638 D21 1.54604 0.00022 0.01036 0.02339 0.03376 1.57981 D22 -2.68120 0.00011 0.01018 0.01952 0.02979 -2.65141 D23 0.00122 0.00006 -0.00250 0.00013 -0.00236 -0.00114 D24 -3.13289 -0.00008 -0.00106 -0.00283 -0.00389 -3.13678 D25 3.11162 0.00011 -0.00942 0.00289 -0.00657 3.10504 D26 -0.02250 -0.00003 -0.00799 -0.00008 -0.00810 -0.03060 D27 -0.09307 -0.00007 -0.03331 -0.02636 -0.05970 -0.15278 D28 2.03370 -0.00003 -0.03260 -0.02589 -0.05865 1.97505 D29 -2.11858 -0.00012 -0.03155 -0.02619 -0.05769 -2.17627 D30 3.08127 -0.00013 -0.02602 -0.02928 -0.05530 3.02597 D31 -1.07514 -0.00009 -0.02532 -0.02880 -0.05424 -1.12939 D32 1.05577 -0.00018 -0.02427 -0.02910 -0.05328 1.00249 D33 -0.00489 -0.00006 0.00018 -0.00035 -0.00019 -0.00508 D34 -3.14104 -0.00007 0.00036 -0.00167 -0.00131 3.14083 D35 3.12924 0.00008 -0.00126 0.00261 0.00134 3.13057 D36 -0.00692 0.00007 -0.00108 0.00130 0.00021 -0.00671 D37 0.89371 0.00037 -0.00546 -0.00729 -0.01268 0.88103 D38 -1.05667 0.00025 -0.00619 -0.00721 -0.01307 -1.06974 D39 0.71603 -0.00011 0.02728 0.02776 0.05482 0.77085 D40 -1.44123 -0.00017 0.02782 0.02905 0.05686 -1.38437 D41 2.83208 0.00000 0.02594 0.02893 0.05468 2.88676 D42 0.91331 -0.00022 -0.01241 -0.01523 -0.02769 0.88562 D43 -1.19645 -0.00015 -0.01266 -0.01595 -0.02859 -1.22504 D44 3.08079 -0.00015 -0.01164 -0.01517 -0.02685 3.05394 D45 -1.08323 0.00013 -0.00823 -0.00977 -0.01798 -1.10121 D46 3.09019 0.00020 -0.00848 -0.01048 -0.01888 3.07131 D47 1.08425 0.00020 -0.00746 -0.00970 -0.01714 1.06711 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.123116 0.001800 NO RMS Displacement 0.028550 0.001200 NO Predicted change in Energy=-2.691309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340597 -0.389028 0.087629 2 6 0 1.597872 -0.752059 0.565202 3 6 0 2.680133 0.146441 0.499199 4 6 0 2.484026 1.418651 -0.061710 5 6 0 1.210575 1.775723 -0.539967 6 6 0 0.144040 0.882280 -0.464661 7 1 0 -0.488021 -1.093083 0.142546 8 1 0 1.746149 -1.743197 0.990764 9 1 0 1.055893 2.760674 -0.980035 10 1 0 -0.837160 1.169755 -0.837291 11 8 0 4.817792 2.108167 0.390530 12 16 0 5.399779 0.531917 0.229970 13 8 0 5.394919 0.127286 -1.175584 14 6 0 3.577792 2.438938 -0.235024 15 1 0 3.782652 2.609131 -1.314878 16 1 0 3.319186 3.404765 0.250948 17 6 0 3.992461 -0.285438 1.053543 18 1 0 4.046869 -0.032095 2.132884 19 1 0 4.120261 -1.382421 0.984916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.435066 1.408172 0.000000 4 C 2.807898 2.426988 1.404134 0.000000 5 C 2.415965 2.785872 2.427761 1.406381 0.000000 6 C 1.399958 2.417708 2.811095 2.434255 1.393344 7 H 1.088723 2.155432 3.420647 3.896613 3.403102 8 H 2.150582 1.088781 2.164416 3.413128 3.874633 9 H 3.401790 3.875667 3.414748 2.164235 1.089823 10 H 2.161572 3.404371 3.899324 3.419613 2.156112 11 O 5.135466 4.310371 2.903406 2.475160 3.740102 12 S 5.144291 4.026844 2.759991 3.061534 4.437261 13 O 5.235309 4.268624 3.189879 3.373668 4.542036 14 C 4.310560 3.839650 2.569127 1.505771 2.477208 15 H 4.775325 4.427818 3.251348 2.161968 2.812586 16 H 4.826130 4.510085 3.329668 2.177130 2.779490 17 C 3.778866 2.488025 1.488630 2.534380 3.811370 18 H 4.248167 2.995590 2.137468 3.059965 4.296150 19 H 4.009715 2.633621 2.155762 3.408620 4.556908 6 7 8 9 10 6 C 0.000000 7 H 2.161079 0.000000 8 H 3.402668 2.476619 0.000000 9 H 2.150686 4.300616 4.964409 0.000000 10 H 1.088232 2.490465 4.301229 2.476903 0.000000 11 O 4.906946 6.201706 4.962689 4.056612 5.862308 12 S 5.313009 6.108556 4.370808 5.029992 6.359662 13 O 5.352305 6.151077 4.637380 5.079382 6.327717 14 C 3.777111 5.398941 4.727338 2.649251 4.633072 15 H 4.116356 5.836877 5.329737 2.751418 4.862362 16 H 4.117837 5.893828 5.433534 2.655686 4.843010 17 C 4.298703 4.642943 2.678604 4.694429 5.386843 18 H 4.776546 5.064817 3.086360 5.141572 5.841243 19 H 4.800050 4.693567 2.401375 5.515126 5.866009 11 12 13 14 15 11 O 0.000000 12 S 1.687914 0.000000 13 O 2.590305 1.462646 0.000000 14 C 1.427701 2.678169 3.087125 0.000000 15 H 2.056915 3.052290 2.962831 1.112213 0.000000 16 H 1.986572 3.547191 4.133465 1.111696 1.816493 17 C 2.617270 1.823975 2.665753 3.042134 3.745927 18 H 2.865457 2.401990 3.576116 3.454422 4.351202 19 H 3.608884 2.423179 2.927751 4.047877 4.619039 16 17 18 19 16 H 0.000000 17 C 3.836021 0.000000 18 H 3.985375 1.110010 0.000000 19 H 4.908928 1.106532 1.773865 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 2.932888 -0.866131 0.144569 2 6 0 1.698327 -1.441852 -0.147002 3 6 0 0.547438 -0.643266 -0.290754 4 6 0 0.651677 0.747787 -0.130452 5 6 0 1.902863 1.319185 0.162712 6 6 0 3.037433 0.521587 0.296867 7 1 0 3.815275 -1.494220 0.255090 8 1 0 1.621893 -2.521928 -0.261178 9 1 0 1.986557 2.398043 0.292237 10 1 0 4.000560 0.974835 0.523142 11 8 0 -1.741797 1.106184 -0.649349 12 16 0 -2.187125 -0.392611 -0.013465 13 8 0 -2.113371 -0.369074 1.447131 14 6 0 -0.518046 1.692969 -0.206126 15 1 0 -0.709002 2.154984 0.787402 16 1 0 -0.352579 2.491454 -0.961712 17 6 0 -0.738207 -1.310974 -0.633251 18 1 0 -0.840581 -1.387428 -1.735882 19 1 0 -0.773026 -2.346679 -0.245288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1138106 0.7476082 0.6256722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5502354348 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003826 0.001683 0.000220 Ang= 0.48 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) = -0.779555388905E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000293662 -0.000033295 0.000086061 2 6 0.000027677 -0.000276549 0.000163295 3 6 -0.000251378 -0.000265614 0.000301302 4 6 -0.000208566 0.000979673 -0.001034884 5 6 -0.000004857 0.000051895 -0.000211436 6 6 -0.000227687 0.000079962 0.000020299 7 1 -0.000041571 -0.000039572 -0.000033451 8 1 -0.000012275 -0.000002558 0.000065962 9 1 -0.000019154 0.000018947 0.000066695 10 1 -0.000039006 -0.000002822 -0.000018019 11 8 0.000129439 0.000190517 -0.000596925 12 16 0.000126166 0.000130264 0.000744396 13 8 0.000006148 0.000047108 -0.000352763 14 6 0.000050144 -0.000245692 0.000677064 15 1 -0.000013788 0.000036307 0.000293989 16 1 0.000088194 -0.000209888 -0.000226135 17 6 0.000726463 -0.000116696 0.000196981 18 1 -0.000102618 -0.000237240 -0.000145270 19 1 0.000060331 -0.000104749 0.000002841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034884 RMS 0.000300217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873486 RMS 0.000184593 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.91D-05 DEPred=-2.69D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 7.3690D-01 5.9811D-01 Trust test= 1.45D+00 RLast= 1.99D-01 DXMaxT set to 5.98D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00308 0.01346 0.01612 0.01736 Eigenvalues --- 0.02016 0.02102 0.02119 0.02121 0.02139 Eigenvalues --- 0.02551 0.04183 0.05416 0.05983 0.06801 Eigenvalues --- 0.07151 0.10125 0.10843 0.12086 0.12296 Eigenvalues --- 0.14806 0.15989 0.16001 0.16003 0.16018 Eigenvalues --- 0.19585 0.21441 0.22000 0.22752 0.23103 Eigenvalues --- 0.24148 0.24667 0.31590 0.32557 0.32780 Eigenvalues --- 0.33194 0.33643 0.34855 0.34918 0.34996 Eigenvalues --- 0.35023 0.35431 0.38185 0.40626 0.41543 Eigenvalues --- 0.42646 0.44289 0.45840 0.46410 0.58178 Eigenvalues --- 0.92197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.11221035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28183 0.14088 -0.76846 0.34575 Iteration 1 RMS(Cart)= 0.01426039 RMS(Int)= 0.00019379 Iteration 2 RMS(Cart)= 0.00015149 RMS(Int)= 0.00014022 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00040 0.00041 -0.00032 0.00013 2.63263 R2 2.64554 0.00028 0.00041 -0.00125 -0.00077 2.64477 R3 2.05739 0.00006 0.00010 -0.00002 0.00008 2.05747 R4 2.66106 0.00034 0.00106 -0.00122 -0.00019 2.66087 R5 2.05750 0.00003 0.00013 -0.00021 -0.00008 2.05742 R6 2.65343 0.00087 0.00058 0.00116 0.00164 2.65507 R7 2.81310 0.00086 0.00147 -0.00198 -0.00049 2.81262 R8 2.65768 0.00022 0.00053 -0.00065 -0.00016 2.65752 R9 2.84550 -0.00001 0.00060 0.00049 0.00104 2.84654 R10 2.63304 0.00030 0.00024 0.00008 0.00035 2.63339 R11 2.05947 -0.00001 0.00015 -0.00015 0.00001 2.05947 R12 2.05646 0.00004 0.00006 -0.00007 0.00000 2.05646 R13 3.18969 -0.00004 0.00571 -0.00058 0.00516 3.19485 R14 2.69796 -0.00006 0.00012 0.00088 0.00097 2.69893 R15 2.76400 0.00033 0.00024 -0.00036 -0.00012 2.76388 R16 3.44681 0.00013 -0.00215 -0.00142 -0.00353 3.44329 R17 2.10178 -0.00028 -0.00046 -0.00044 -0.00090 2.10088 R18 2.10080 -0.00030 -0.00008 -0.00079 -0.00087 2.09994 R19 2.09761 -0.00020 0.00117 -0.00061 0.00056 2.09818 R20 2.09104 0.00011 0.00089 0.00041 0.00130 2.09235 A1 2.09280 0.00006 0.00009 -0.00002 0.00009 2.09288 A2 2.09565 -0.00002 -0.00020 -0.00015 -0.00036 2.09529 A3 2.09473 -0.00004 0.00012 0.00017 0.00027 2.09501 A4 2.10749 -0.00003 0.00033 0.00010 0.00035 2.10784 A5 2.08764 0.00001 -0.00039 -0.00007 -0.00042 2.08722 A6 2.08805 0.00002 0.00006 -0.00003 0.00007 2.08812 A7 2.08231 -0.00008 -0.00076 0.00043 -0.00029 2.08202 A8 2.06572 0.00013 -0.00149 -0.00103 -0.00219 2.06353 A9 2.13500 -0.00004 0.00222 0.00060 0.00245 2.13744 A10 2.08558 -0.00002 0.00040 -0.00107 -0.00058 2.08500 A11 2.16331 -0.00041 0.00017 0.00072 0.00046 2.16378 A12 2.03370 0.00043 -0.00079 0.00065 0.00026 2.03396 A13 2.10821 0.00001 0.00011 0.00049 0.00050 2.10871 A14 2.08897 0.00000 0.00005 -0.00013 -0.00002 2.08895 A15 2.08599 -0.00001 -0.00016 -0.00035 -0.00047 2.08552 A16 2.08995 0.00007 -0.00017 0.00008 -0.00008 2.08987 A17 2.09621 -0.00005 0.00034 0.00001 0.00034 2.09655 A18 2.09702 -0.00002 -0.00016 -0.00009 -0.00025 2.09676 A19 2.06478 0.00013 -0.00748 0.01136 0.00335 2.06813 A20 1.92688 -0.00020 -0.00761 -0.00424 -0.01178 1.91510 A21 1.68050 0.00008 0.00309 0.01024 0.01287 1.69338 A22 1.88322 0.00002 0.00088 0.00061 0.00152 1.88474 A23 2.00807 0.00044 -0.00244 0.00940 0.00638 2.01444 A24 1.92755 -0.00007 -0.00146 0.00143 0.00007 1.92761 A25 1.94915 -0.00002 0.00075 -0.00412 -0.00319 1.94596 A26 1.87642 -0.00019 0.00220 -0.00647 -0.00409 1.87233 A27 1.78420 -0.00013 0.00032 -0.00009 0.00042 1.78461 A28 1.91169 -0.00006 0.00094 -0.00065 0.00025 1.91194 A29 1.96280 0.00004 0.00566 0.00275 0.00805 1.97085 A30 1.91675 -0.00009 -0.00122 -0.00033 -0.00149 1.91526 A31 1.94587 0.00006 -0.00089 -0.00206 -0.00282 1.94305 A32 1.87439 0.00002 -0.00186 0.00197 0.00017 1.87457 A33 1.90406 0.00003 -0.00207 -0.00179 -0.00371 1.90035 A34 1.85554 -0.00006 0.00003 -0.00059 -0.00061 1.85493 D1 -0.00065 0.00004 -0.00090 0.00255 0.00165 0.00100 D2 -3.13807 -0.00002 0.00009 0.00144 0.00153 -3.13654 D3 3.13970 0.00002 -0.00027 0.00139 0.00113 3.14083 D4 0.00228 -0.00004 0.00072 0.00029 0.00101 0.00329 D5 0.00595 -0.00001 0.00207 -0.00198 0.00009 0.00604 D6 -3.13995 -0.00001 0.00227 -0.00108 0.00118 -3.13876 D7 -3.13440 0.00002 0.00143 -0.00083 0.00061 -3.13379 D8 0.00289 0.00002 0.00163 0.00008 0.00170 0.00459 D9 -0.00554 -0.00003 -0.00195 -0.00025 -0.00221 -0.00776 D10 3.11746 -0.00004 -0.00385 -0.00024 -0.00410 3.11336 D11 3.13188 0.00003 -0.00294 0.00085 -0.00209 3.12979 D12 -0.02830 0.00002 -0.00485 0.00087 -0.00397 -0.03228 D13 0.00639 -0.00001 0.00360 -0.00257 0.00104 0.00743 D14 -3.09701 -0.00011 0.00840 -0.01250 -0.00408 -3.10109 D15 -3.11585 0.00000 0.00563 -0.00256 0.00306 -3.11279 D16 0.06394 -0.00009 0.01042 -0.01249 -0.00206 0.06188 D17 2.65439 0.00018 0.02066 0.00130 0.02204 2.67644 D18 -1.54261 0.00017 0.02116 0.00536 0.02649 -1.51611 D19 0.50937 0.00007 0.01988 0.00316 0.02309 0.53245 D20 -0.50638 0.00017 0.01867 0.00131 0.02006 -0.48632 D21 1.57981 0.00016 0.01917 0.00537 0.02451 1.60432 D22 -2.65141 0.00005 0.01788 0.00317 0.02111 -2.63030 D23 -0.00114 0.00005 -0.00247 0.00314 0.00067 -0.00046 D24 -3.13678 -0.00004 -0.00300 0.00131 -0.00168 -3.13845 D25 3.10504 0.00012 -0.00687 0.01236 0.00543 3.11048 D26 -0.03060 0.00002 -0.00739 0.01052 0.00308 -0.02751 D27 -0.15278 0.00006 -0.04045 0.03626 -0.00419 -0.15697 D28 1.97505 0.00008 -0.04049 0.03569 -0.00489 1.97016 D29 -2.17627 -0.00006 -0.03979 0.03302 -0.00671 -2.18298 D30 3.02597 -0.00002 -0.03581 0.02664 -0.00916 3.01681 D31 -1.12939 0.00000 -0.03585 0.02606 -0.00986 -1.13925 D32 1.00249 -0.00014 -0.03515 0.02340 -0.01169 0.99080 D33 -0.00508 -0.00004 -0.00038 -0.00086 -0.00125 -0.00633 D34 3.14083 -0.00003 -0.00058 -0.00177 -0.00235 3.13848 D35 3.13057 0.00005 0.00015 0.00097 0.00110 3.13167 D36 -0.00671 0.00006 -0.00006 0.00007 0.00000 -0.00671 D37 0.88103 0.00017 -0.00732 0.04074 0.03340 0.91443 D38 -1.06974 0.00016 -0.00767 0.03665 0.02927 -1.04047 D39 0.77085 -0.00006 0.03515 -0.04966 -0.01464 0.75621 D40 -1.38437 -0.00013 0.03704 -0.05301 -0.01595 -1.40032 D41 2.88676 0.00006 0.03501 -0.04973 -0.01483 2.87192 D42 0.88562 -0.00020 -0.01823 -0.00980 -0.02812 0.85749 D43 -1.22504 -0.00012 -0.01894 -0.01241 -0.03136 -1.25640 D44 3.05394 -0.00008 -0.01693 -0.01185 -0.02886 3.02508 D45 -1.10121 -0.00002 -0.01146 -0.00948 -0.02095 -1.12217 D46 3.07131 0.00006 -0.01217 -0.01209 -0.02419 3.04713 D47 1.06711 0.00011 -0.01016 -0.01153 -0.02169 1.04541 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.075513 0.001800 NO RMS Displacement 0.014248 0.001200 NO Predicted change in Energy=-2.873919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336677 -0.386096 0.094519 2 6 0 1.595871 -0.751173 0.565639 3 6 0 2.679465 0.145147 0.494187 4 6 0 2.483156 1.417465 -0.068581 5 6 0 1.207985 1.775436 -0.541310 6 6 0 0.139764 0.884382 -0.458518 7 1 0 -0.492845 -1.088701 0.154906 8 1 0 1.744248 -1.742542 0.990521 9 1 0 1.052266 2.760306 -0.981199 10 1 0 -0.843033 1.174086 -0.825163 11 8 0 4.819493 2.119218 0.383905 12 16 0 5.406184 0.538968 0.253987 13 8 0 5.434879 0.137046 -1.151995 14 6 0 3.576806 2.438414 -0.243501 15 1 0 3.784808 2.603578 -1.323045 16 1 0 3.311913 3.405129 0.236231 17 6 0 3.990850 -0.290091 1.047440 18 1 0 4.035656 -0.058203 2.132338 19 1 0 4.121674 -1.385963 0.958619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393129 0.000000 3 C 2.435285 1.408074 0.000000 4 C 2.808346 2.427448 1.405004 0.000000 5 C 2.415715 2.785596 2.428034 1.406299 0.000000 6 C 1.399549 2.417476 2.811440 2.434690 1.393531 7 H 1.088764 2.155311 3.420679 3.897101 3.403061 8 H 2.150354 1.088739 2.164336 3.413697 3.874307 9 H 3.401336 3.875398 3.415201 2.164149 1.089826 10 H 2.161411 3.404293 3.899665 3.419822 2.156124 11 O 5.143539 4.320175 2.913562 2.481063 3.743955 12 S 5.155684 4.034858 2.765464 3.069186 4.448171 13 O 5.274385 4.298509 3.209717 3.394986 4.574264 14 C 4.311677 3.840870 2.570696 1.506322 2.477811 15 H 4.778834 4.428649 3.250846 2.162138 2.817259 16 H 4.821359 4.508676 3.330768 2.174984 2.772541 17 C 3.777599 2.486091 1.488372 2.536610 3.812462 18 H 4.235879 2.981158 2.136386 3.071139 4.301900 19 H 4.009066 2.633832 2.154058 3.405744 4.553440 6 7 8 9 10 6 C 0.000000 7 H 2.160912 0.000000 8 H 3.402178 2.475953 0.000000 9 H 2.150570 4.300345 4.964088 0.000000 10 H 1.088231 2.490657 4.300866 2.476409 0.000000 11 O 4.912674 6.210003 4.973763 4.057894 5.866799 12 S 5.325613 6.120267 4.376934 5.041491 6.373433 13 O 5.392371 6.192606 4.663045 5.110574 6.371377 14 C 3.778162 5.400124 4.728792 2.649739 4.633772 15 H 4.121819 5.840855 5.329656 2.758298 4.869112 16 H 4.110885 5.888744 5.433696 2.646495 4.834013 17 C 4.298623 4.640896 2.675832 4.696337 5.386732 18 H 4.772733 5.047721 3.064522 5.151575 5.836690 19 H 4.797745 4.693412 2.404231 5.511417 5.863791 11 12 13 14 15 11 O 0.000000 12 S 1.690644 0.000000 13 O 2.581994 1.462583 0.000000 14 C 1.428214 2.683657 3.094203 0.000000 15 H 2.053985 3.062434 2.972502 1.111737 0.000000 16 H 1.987001 3.549813 4.136970 1.111238 1.815890 17 C 2.632812 1.822108 2.665554 3.046752 3.746328 18 H 2.900445 2.400659 3.575303 3.476816 4.368944 19 H 3.619882 2.419056 2.915262 4.045718 4.608243 16 17 18 19 16 H 0.000000 17 C 3.843653 0.000000 18 H 4.014187 1.110308 0.000000 19 H 4.912446 1.107222 1.774250 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 2.939985 -0.866660 0.141928 2 6 0 1.703322 -1.443153 -0.139369 3 6 0 0.551569 -0.645228 -0.278844 4 6 0 0.656737 0.747021 -0.121938 5 6 0 1.909946 1.318355 0.162177 6 6 0 3.045651 0.521013 0.290045 7 1 0 3.822895 -1.494842 0.248061 8 1 0 1.626302 -2.523632 -0.248845 9 1 0 1.995214 2.397586 0.287522 10 1 0 4.010439 0.975189 0.507193 11 8 0 -1.740746 1.115844 -0.643201 12 16 0 -2.191100 -0.393656 -0.029305 13 8 0 -2.149391 -0.364566 1.432393 14 6 0 -0.512616 1.693472 -0.198415 15 1 0 -0.705042 2.154029 0.794972 16 1 0 -0.341319 2.492299 -0.951663 17 6 0 -0.733449 -1.316498 -0.615560 18 1 0 -0.825856 -1.418287 -1.717324 19 1 0 -0.770802 -2.343994 -0.204711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1205586 0.7439635 0.6215708 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2986875104 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000553 0.001263 0.000418 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) = -0.779554724675E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312970 -0.000265860 0.000049623 2 6 0.000035738 -0.000249520 0.000122276 3 6 -0.000408617 0.000583725 -0.000212989 4 6 0.000529239 0.000340274 -0.000316641 5 6 0.000119999 0.000122603 -0.000112450 6 6 -0.000172443 0.000287194 -0.000040990 7 1 -0.000056389 -0.000026637 -0.000022749 8 1 -0.000017700 -0.000021489 0.000128389 9 1 0.000009616 0.000020946 0.000001373 10 1 -0.000041961 -0.000018721 -0.000066364 11 8 -0.000725140 -0.001447117 0.000456714 12 16 -0.000021679 0.002191321 -0.000243689 13 8 -0.000018025 -0.000585148 -0.000372590 14 6 0.000351569 -0.000756735 0.000432922 15 1 -0.000149670 0.000054272 -0.000039139 16 1 0.000229085 0.000057991 -0.000088236 17 6 0.000657578 0.000023870 0.000458117 18 1 -0.000069938 -0.000232769 -0.000200346 19 1 0.000061707 -0.000078200 0.000066768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191321 RMS 0.000446938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402394 RMS 0.000252114 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= 6.64D-08 DEPred=-2.87D-05 R=-2.31D-03 Trust test=-2.31D-03 RLast= 1.05D-01 DXMaxT set to 2.99D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00574 0.01503 0.01615 0.01758 Eigenvalues --- 0.02018 0.02109 0.02119 0.02121 0.02136 Eigenvalues --- 0.02532 0.04374 0.05735 0.06428 0.06868 Eigenvalues --- 0.07185 0.10185 0.10910 0.12107 0.12338 Eigenvalues --- 0.15122 0.15990 0.16002 0.16003 0.16019 Eigenvalues --- 0.19669 0.21532 0.22001 0.22757 0.23020 Eigenvalues --- 0.24150 0.24673 0.32176 0.32595 0.32835 Eigenvalues --- 0.33193 0.33626 0.34860 0.34922 0.34998 Eigenvalues --- 0.35024 0.36216 0.38224 0.40230 0.41636 Eigenvalues --- 0.43903 0.45328 0.45846 0.46432 0.57164 Eigenvalues --- 0.92252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.34195498D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36640 1.39567 -0.71024 -0.41264 0.36083 Iteration 1 RMS(Cart)= 0.01821836 RMS(Int)= 0.00026684 Iteration 2 RMS(Cart)= 0.00031968 RMS(Int)= 0.00004160 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00042 -0.00015 0.00074 0.00060 2.63323 R2 2.64477 0.00041 0.00086 0.00001 0.00089 2.64565 R3 2.05747 0.00006 -0.00009 0.00015 0.00006 2.05752 R4 2.66087 0.00041 -0.00007 0.00075 0.00068 2.66155 R5 2.05742 0.00007 -0.00008 0.00020 0.00012 2.05754 R6 2.65507 -0.00017 -0.00069 0.00037 -0.00033 2.65475 R7 2.81262 0.00077 0.00263 0.00024 0.00282 2.81543 R8 2.65752 0.00009 0.00028 -0.00013 0.00013 2.65765 R9 2.84654 -0.00074 -0.00128 0.00011 -0.00112 2.84542 R10 2.63339 0.00022 -0.00047 0.00075 0.00029 2.63368 R11 2.05947 0.00002 0.00003 -0.00006 -0.00002 2.05945 R12 2.05646 0.00006 -0.00003 0.00010 0.00007 2.05652 R13 3.19485 -0.00140 0.00017 -0.00076 -0.00056 3.19429 R14 2.69893 -0.00076 -0.00239 -0.00007 -0.00242 2.69652 R15 2.76388 0.00052 0.00040 0.00059 0.00099 2.76487 R16 3.44329 0.00017 0.00059 -0.00018 0.00035 3.44364 R17 2.10088 0.00002 -0.00053 0.00095 0.00043 2.10131 R18 2.09994 -0.00004 0.00014 -0.00032 -0.00018 2.09975 R19 2.09818 -0.00025 0.00032 -0.00065 -0.00033 2.09785 R20 2.09235 0.00008 0.00029 0.00004 0.00033 2.09268 A1 2.09288 -0.00010 0.00023 -0.00029 -0.00005 2.09283 A2 2.09529 0.00007 -0.00014 0.00038 0.00023 2.09553 A3 2.09501 0.00002 -0.00009 -0.00009 -0.00018 2.09482 A4 2.10784 -0.00007 -0.00008 0.00011 0.00001 2.10786 A5 2.08722 0.00003 0.00021 -0.00018 0.00004 2.08726 A6 2.08812 0.00003 -0.00013 0.00006 -0.00005 2.08807 A7 2.08202 0.00003 -0.00045 0.00002 -0.00042 2.08160 A8 2.06353 0.00024 0.00054 -0.00131 -0.00069 2.06284 A9 2.13744 -0.00027 -0.00010 0.00126 0.00108 2.13852 A10 2.08500 0.00014 0.00108 -0.00023 0.00087 2.08587 A11 2.16378 -0.00018 -0.00173 -0.00068 -0.00233 2.16145 A12 2.03396 0.00004 0.00044 0.00093 0.00145 2.03541 A13 2.10871 0.00001 -0.00070 0.00037 -0.00035 2.10836 A14 2.08895 -0.00002 0.00044 -0.00046 -0.00001 2.08894 A15 2.08552 0.00001 0.00026 0.00009 0.00037 2.08589 A16 2.08987 -0.00002 -0.00009 0.00004 -0.00005 2.08982 A17 2.09655 0.00000 0.00011 -0.00032 -0.00021 2.09634 A18 2.09676 0.00002 -0.00002 0.00028 0.00026 2.09702 A19 2.06813 0.00034 -0.00908 -0.00161 -0.01066 2.05747 A20 1.91510 0.00044 0.00013 -0.00014 0.00000 1.91510 A21 1.69338 -0.00026 -0.00635 0.00111 -0.00528 1.68810 A22 1.88474 -0.00021 -0.00024 -0.00031 -0.00061 1.88413 A23 2.01444 0.00029 -0.00572 -0.00107 -0.00675 2.00769 A24 1.92761 -0.00005 -0.00211 0.00074 -0.00134 1.92628 A25 1.94596 0.00004 0.00375 0.00011 0.00381 1.94977 A26 1.87233 -0.00006 0.00432 0.00234 0.00663 1.87896 A27 1.78461 -0.00016 0.00017 -0.00098 -0.00080 1.78381 A28 1.91194 -0.00008 -0.00005 -0.00125 -0.00130 1.91064 A29 1.97085 -0.00010 0.00077 0.00279 0.00336 1.97422 A30 1.91526 -0.00006 -0.00112 -0.00094 -0.00203 1.91323 A31 1.94305 0.00013 0.00050 -0.00147 -0.00091 1.94214 A32 1.87457 0.00011 -0.00022 0.00051 0.00036 1.87493 A33 1.90035 0.00001 0.00034 -0.00039 0.00000 1.90035 A34 1.85493 -0.00010 -0.00034 -0.00063 -0.00100 1.85393 D1 0.00100 -0.00002 -0.00036 -0.00036 -0.00071 0.00029 D2 -3.13654 -0.00006 -0.00071 -0.00062 -0.00133 -3.13788 D3 3.14083 -0.00001 -0.00033 -0.00077 -0.00110 3.13973 D4 0.00329 -0.00006 -0.00068 -0.00104 -0.00172 0.00157 D5 0.00604 -0.00001 0.00080 -0.00144 -0.00064 0.00540 D6 -3.13876 -0.00002 0.00106 -0.00166 -0.00061 -3.13937 D7 -3.13379 -0.00001 0.00077 -0.00103 -0.00025 -3.13404 D8 0.00459 -0.00002 0.00103 -0.00125 -0.00022 0.00437 D9 -0.00776 0.00003 -0.00087 0.00259 0.00171 -0.00604 D10 3.11336 -0.00003 -0.00136 0.00127 -0.00011 3.11325 D11 3.12979 0.00007 -0.00052 0.00285 0.00234 3.13212 D12 -0.03228 0.00001 -0.00101 0.00153 0.00051 -0.03176 D13 0.00743 -0.00002 0.00164 -0.00300 -0.00136 0.00607 D14 -3.10109 -0.00010 0.00284 -0.00365 -0.00087 -3.10196 D15 -3.11279 0.00004 0.00216 -0.00159 0.00057 -3.11222 D16 0.06188 -0.00004 0.00336 -0.00224 0.00106 0.06294 D17 2.67644 0.00006 0.00990 0.01395 0.02383 2.70027 D18 -1.51611 0.00010 0.00935 0.01577 0.02509 -1.49103 D19 0.53245 0.00003 0.00851 0.01352 0.02204 0.55450 D20 -0.48632 0.00000 0.00939 0.01257 0.02193 -0.46439 D21 1.60432 0.00004 0.00883 0.01439 0.02318 1.62750 D22 -2.63030 -0.00003 0.00800 0.01214 0.02014 -2.61017 D23 -0.00046 0.00000 -0.00122 0.00124 0.00003 -0.00044 D24 -3.13845 -0.00001 -0.00295 0.00267 -0.00028 -3.13873 D25 3.11048 0.00007 -0.00229 0.00182 -0.00050 3.10998 D26 -0.02751 0.00006 -0.00403 0.00324 -0.00081 -0.02832 D27 -0.15697 0.00014 -0.02880 -0.01110 -0.03988 -0.19685 D28 1.97016 0.00024 -0.02894 -0.00818 -0.03708 1.93308 D29 -2.18298 0.00012 -0.02790 -0.00919 -0.03706 -2.22004 D30 3.01681 0.00006 -0.02767 -0.01171 -0.03939 2.97742 D31 -1.13925 0.00015 -0.02781 -0.00880 -0.03659 -1.17584 D32 0.99080 0.00004 -0.02677 -0.00981 -0.03657 0.95423 D33 -0.00633 0.00002 -0.00001 0.00100 0.00098 -0.00534 D34 3.13848 0.00003 -0.00027 0.00122 0.00095 3.13943 D35 3.13167 0.00003 0.00172 -0.00043 0.00128 3.13296 D36 -0.00671 0.00004 0.00146 -0.00021 0.00125 -0.00546 D37 0.91443 -0.00048 -0.02836 -0.00198 -0.03028 0.88415 D38 -1.04047 -0.00026 -0.02536 -0.00209 -0.02731 -1.06777 D39 0.75621 0.00031 0.04001 0.01229 0.05242 0.80863 D40 -1.40032 0.00022 0.04338 0.01024 0.05369 -1.34663 D41 2.87192 0.00041 0.04169 0.01117 0.05293 2.92485 D42 0.85749 0.00004 -0.00016 -0.00974 -0.00992 0.84757 D43 -1.25640 0.00010 0.00094 -0.01064 -0.00972 -1.26612 D44 3.02508 0.00015 0.00130 -0.00998 -0.00874 3.01634 D45 -1.12217 -0.00028 0.00232 -0.00995 -0.00761 -1.12978 D46 3.04713 -0.00022 0.00343 -0.01086 -0.00741 3.03971 D47 1.04541 -0.00016 0.00378 -0.01019 -0.00643 1.03899 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.076226 0.001800 NO RMS Displacement 0.018251 0.001200 NO Predicted change in Energy=-2.964827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332726 -0.383208 0.101236 2 6 0 1.593355 -0.750592 0.567640 3 6 0 2.679026 0.143268 0.490100 4 6 0 2.482284 1.415632 -0.071979 5 6 0 1.206012 1.776595 -0.539645 6 6 0 0.136233 0.887602 -0.452372 7 1 0 -0.498118 -1.083975 0.165258 8 1 0 1.741133 -1.741474 0.994029 9 1 0 1.050789 2.761927 -0.978648 10 1 0 -0.847412 1.178688 -0.815738 11 8 0 4.801807 2.124544 0.416779 12 16 0 5.409401 0.554007 0.270096 13 8 0 5.452701 0.171054 -1.141342 14 6 0 3.578746 2.431999 -0.250854 15 1 0 3.808564 2.567431 -1.330347 16 1 0 3.307292 3.412490 0.195894 17 6 0 3.992601 -0.295497 1.039370 18 1 0 4.030218 -0.084929 2.128699 19 1 0 4.128458 -1.389155 0.930805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393445 0.000000 3 C 2.435882 1.408431 0.000000 4 C 2.808279 2.427309 1.404831 0.000000 5 C 2.416218 2.786178 2.428560 1.406370 0.000000 6 C 1.400018 2.418121 2.812132 2.434640 1.393684 7 H 1.088795 2.155763 3.421388 3.897065 3.403500 8 H 2.150716 1.088804 2.164680 3.413648 3.874961 9 H 3.402005 3.875973 3.415516 2.164195 1.089815 10 H 2.161732 3.404878 3.900394 3.419970 2.156449 11 O 5.134304 4.310838 2.904656 2.474192 3.737052 12 S 5.165222 4.043850 2.769848 3.070412 4.451840 13 O 5.297674 4.320254 3.218018 3.393506 4.579756 14 C 4.311149 3.839348 2.568424 1.505732 2.478471 15 H 4.778824 4.418006 3.235189 2.160822 2.832650 16 H 4.823312 4.517414 3.342019 2.177117 2.762707 17 C 3.779217 2.487171 1.489863 2.538526 3.814699 18 H 4.227414 2.969564 2.136071 3.080708 4.308303 19 H 4.013440 2.639394 2.154853 3.403276 4.552459 6 7 8 9 10 6 C 0.000000 7 H 2.161246 0.000000 8 H 3.402914 2.476572 0.000000 9 H 2.150923 4.300999 4.964741 0.000000 10 H 1.088265 2.490784 4.301530 2.477166 0.000000 11 O 4.904389 6.200570 4.964578 4.052606 5.858960 12 S 5.332875 6.131294 4.387426 5.042993 6.380985 13 O 5.408600 6.220494 4.689702 5.110374 6.388487 14 C 3.778448 5.399634 4.726990 2.651246 4.634733 15 H 4.132637 5.840986 5.314476 2.786907 4.885851 16 H 4.104988 5.890695 5.445478 2.625755 4.824400 17 C 4.300767 4.642449 2.676194 4.698350 5.388912 18 H 4.771883 5.035774 3.044919 5.161123 5.835898 19 H 4.799444 4.699405 2.414011 5.509041 5.865450 11 12 13 14 15 11 O 0.000000 12 S 1.690347 0.000000 13 O 2.582155 1.463107 0.000000 14 C 1.426934 2.673863 3.068639 0.000000 15 H 2.057943 3.029517 2.912306 1.111964 0.000000 16 H 1.985238 3.548985 4.110704 1.111141 1.815162 17 C 2.626600 1.822296 2.665532 3.045519 3.720992 18 H 2.899619 2.400998 3.575214 3.492997 4.364533 19 H 3.614374 2.419345 2.912329 4.037291 4.568338 16 17 18 19 16 H 0.000000 17 C 3.863971 0.000000 18 H 4.060825 1.110132 0.000000 19 H 4.926480 1.107398 1.773586 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 2.946154 -0.862386 0.138764 2 6 0 1.708965 -1.443374 -0.132356 3 6 0 0.553616 -0.649010 -0.265898 4 6 0 0.656708 0.743930 -0.115432 5 6 0 1.910058 1.320330 0.157976 6 6 0 3.048895 0.526530 0.281620 7 1 0 3.831616 -1.487600 0.241428 8 1 0 1.634413 -2.524375 -0.238995 9 1 0 1.992850 2.400357 0.277902 10 1 0 4.013856 0.983906 0.491330 11 8 0 -1.727489 1.103067 -0.670637 12 16 0 -2.194665 -0.392171 -0.035592 13 8 0 -2.165926 -0.338584 1.426252 14 6 0 -0.517017 1.684327 -0.187899 15 1 0 -0.727463 2.118529 0.813922 16 1 0 -0.342661 2.503933 -0.917611 17 6 0 -0.732522 -1.326527 -0.592258 18 1 0 -0.818205 -1.453960 -1.691718 19 1 0 -0.771576 -2.344826 -0.158816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1313548 0.7422578 0.6206146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3369401528 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003351 0.000775 -0.000089 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779877236657E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.000000556 0.000030133 -0.000041294 2 6 0.000015887 -0.000018019 0.000038641 3 6 -0.000041605 0.000106766 0.000096077 4 6 -0.000069510 0.000265347 -0.000238604 5 6 0.000022794 -0.000135795 -0.000035259 6 6 0.000029337 0.000006318 0.000076775 7 1 -0.000001748 0.000012473 0.000006399 8 1 -0.000022764 0.000032127 0.000061432 9 1 0.000002833 -0.000013407 0.000005457 10 1 0.000005693 -0.000017336 -0.000029288 11 8 0.000221197 -0.000770292 0.000061361 12 16 -0.000024613 0.001130338 0.000254685 13 8 0.000013615 -0.000337774 -0.000274241 14 6 -0.000196893 -0.000049568 0.000126977 15 1 0.000013512 0.000095472 -0.000000057 16 1 0.000044677 0.000039112 -0.000060591 17 6 -0.000000260 -0.000250741 0.000124129 18 1 0.000005628 -0.000132827 -0.000138100 19 1 -0.000018338 0.000007673 -0.000034499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130338 RMS 0.000212019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592904 RMS 0.000096190 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.23D-05 DEPred=-2.96D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0295D-01 4.5015D-01 Trust test= 1.09D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00469 0.01229 0.01613 0.01758 Eigenvalues --- 0.02001 0.02101 0.02119 0.02120 0.02128 Eigenvalues --- 0.02499 0.04364 0.05807 0.06375 0.06649 Eigenvalues --- 0.07079 0.10142 0.10990 0.11991 0.12310 Eigenvalues --- 0.14838 0.15996 0.16002 0.16003 0.16020 Eigenvalues --- 0.19513 0.21204 0.22001 0.22507 0.22769 Eigenvalues --- 0.23979 0.24681 0.32058 0.32226 0.32623 Eigenvalues --- 0.33046 0.33209 0.34126 0.34865 0.34935 Eigenvalues --- 0.34999 0.35053 0.37296 0.40508 0.41739 Eigenvalues --- 0.43724 0.45605 0.45845 0.46465 0.56421 Eigenvalues --- 0.91639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.62375328D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45646 -0.15048 -0.36153 -0.07423 0.12979 Iteration 1 RMS(Cart)= 0.01103351 RMS(Int)= 0.00010845 Iteration 2 RMS(Cart)= 0.00008263 RMS(Int)= 0.00008527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00001 0.00033 -0.00024 0.00007 2.63330 R2 2.64565 -0.00005 0.00024 -0.00041 -0.00020 2.64545 R3 2.05752 -0.00001 0.00004 -0.00006 -0.00003 2.05750 R4 2.66155 -0.00001 -0.00001 -0.00015 -0.00015 2.66140 R5 2.05754 -0.00001 -0.00001 -0.00005 -0.00005 2.05749 R6 2.65475 0.00012 0.00038 0.00001 0.00046 2.65520 R7 2.81543 0.00011 0.00133 0.00005 0.00131 2.81675 R8 2.65765 -0.00007 -0.00007 -0.00037 -0.00041 2.65725 R9 2.84542 -0.00009 -0.00074 -0.00035 -0.00099 2.84443 R10 2.63368 -0.00003 0.00021 -0.00027 -0.00007 2.63361 R11 2.05945 -0.00001 -0.00004 -0.00003 -0.00007 2.05938 R12 2.05652 0.00000 0.00003 -0.00003 -0.00001 2.05652 R13 3.19429 -0.00059 -0.00097 -0.00097 -0.00195 3.19234 R14 2.69652 0.00016 -0.00117 0.00033 -0.00077 2.69574 R15 2.76487 0.00035 0.00032 0.00041 0.00072 2.76560 R16 3.44364 0.00016 -0.00010 0.00018 -0.00001 3.44363 R17 2.10131 0.00001 -0.00019 0.00019 0.00000 2.10131 R18 2.09975 0.00000 -0.00035 0.00019 -0.00016 2.09959 R19 2.09785 -0.00016 -0.00038 -0.00020 -0.00058 2.09726 R20 2.09268 -0.00001 0.00038 0.00013 0.00051 2.09319 A1 2.09283 0.00001 0.00003 -0.00004 -0.00002 2.09281 A2 2.09553 0.00000 0.00001 -0.00001 0.00001 2.09554 A3 2.09482 -0.00001 -0.00005 0.00005 0.00001 2.09483 A4 2.10786 -0.00002 -0.00003 0.00017 0.00018 2.10803 A5 2.08726 0.00000 0.00005 -0.00020 -0.00017 2.08709 A6 2.08807 0.00001 -0.00001 0.00003 0.00000 2.08806 A7 2.08160 0.00000 -0.00011 -0.00020 -0.00031 2.08129 A8 2.06284 -0.00006 -0.00015 -0.00137 -0.00167 2.06117 A9 2.13852 0.00006 0.00024 0.00160 0.00200 2.14052 A10 2.08587 -0.00004 0.00024 -0.00007 0.00009 2.08596 A11 2.16145 -0.00012 -0.00139 -0.00011 -0.00117 2.16028 A12 2.03541 0.00016 0.00126 0.00017 0.00119 2.03660 A13 2.10836 0.00002 -0.00015 0.00020 0.00011 2.10847 A14 2.08894 -0.00001 0.00007 -0.00007 -0.00003 2.08891 A15 2.08589 -0.00001 0.00008 -0.00013 -0.00008 2.08581 A16 2.08982 0.00002 0.00002 -0.00005 -0.00004 2.08978 A17 2.09634 -0.00002 -0.00007 0.00008 0.00001 2.09635 A18 2.09702 -0.00001 0.00005 -0.00002 0.00003 2.09705 A19 2.05747 0.00018 -0.00098 0.00016 -0.00053 2.05694 A20 1.91510 0.00017 -0.00114 0.00104 -0.00015 1.91494 A21 1.68810 -0.00001 0.00025 0.00140 0.00180 1.68990 A22 1.88413 -0.00018 -0.00018 -0.00120 -0.00136 1.88277 A23 2.00769 0.00000 -0.00004 -0.00135 -0.00093 2.00677 A24 1.92628 0.00007 -0.00035 0.00078 0.00036 1.92664 A25 1.94977 0.00004 0.00068 0.00039 0.00092 1.95069 A26 1.87896 -0.00007 0.00073 0.00038 0.00095 1.87991 A27 1.78381 0.00004 -0.00007 0.00026 0.00007 1.78389 A28 1.91064 -0.00008 -0.00098 -0.00052 -0.00147 1.90917 A29 1.97422 -0.00005 0.00211 0.00157 0.00375 1.97796 A30 1.91323 -0.00002 -0.00096 0.00036 -0.00064 1.91258 A31 1.94214 0.00005 -0.00079 -0.00099 -0.00179 1.94035 A32 1.87493 0.00001 0.00099 -0.00035 0.00065 1.87558 A33 1.90035 0.00005 -0.00060 -0.00054 -0.00118 1.89917 A34 1.85393 -0.00003 -0.00087 -0.00014 -0.00099 1.85294 D1 0.00029 -0.00001 0.00073 -0.00014 0.00058 0.00087 D2 -3.13788 -0.00003 -0.00002 -0.00026 -0.00028 -3.13815 D3 3.13973 0.00000 0.00007 0.00024 0.00030 3.14003 D4 0.00157 -0.00002 -0.00068 0.00012 -0.00056 0.00101 D5 0.00540 -0.00001 -0.00099 -0.00052 -0.00151 0.00389 D6 -3.13937 -0.00001 -0.00063 -0.00071 -0.00133 -3.14070 D7 -3.13404 -0.00002 -0.00033 -0.00090 -0.00123 -3.13527 D8 0.00437 -0.00002 0.00003 -0.00109 -0.00105 0.00332 D9 -0.00604 0.00002 0.00056 0.00137 0.00194 -0.00410 D10 3.11325 0.00001 -0.00001 0.00304 0.00302 3.11627 D11 3.13212 0.00005 0.00130 0.00149 0.00280 3.13492 D12 -0.03176 0.00003 0.00073 0.00316 0.00388 -0.02789 D13 0.00607 -0.00003 -0.00157 -0.00193 -0.00350 0.00257 D14 -3.10196 -0.00004 -0.00622 -0.00156 -0.00780 -3.10976 D15 -3.11222 -0.00001 -0.00095 -0.00364 -0.00458 -3.11679 D16 0.06294 -0.00002 -0.00561 -0.00327 -0.00888 0.05406 D17 2.70027 0.00009 0.01103 0.00873 0.01973 2.71999 D18 -1.49103 0.00005 0.01300 0.00957 0.02256 -1.46846 D19 0.55450 0.00003 0.01085 0.00903 0.01987 0.57437 D20 -0.46439 0.00007 0.01043 0.01043 0.02081 -0.44358 D21 1.62750 0.00003 0.01239 0.01127 0.02365 1.65115 D22 -2.61017 0.00001 0.01025 0.01074 0.02095 -2.58921 D23 -0.00044 0.00001 0.00131 0.00130 0.00261 0.00217 D24 -3.13873 0.00001 -0.00011 0.00102 0.00090 -3.13783 D25 3.10998 0.00003 0.00560 0.00095 0.00657 3.11654 D26 -0.02832 0.00002 0.00417 0.00067 0.00486 -0.02346 D27 -0.19685 0.00011 -0.00327 -0.00535 -0.00860 -0.20545 D28 1.93308 0.00006 -0.00261 -0.00522 -0.00774 1.92534 D29 -2.22004 0.00004 -0.00364 -0.00506 -0.00873 -2.22876 D30 2.97742 0.00009 -0.00779 -0.00499 -0.01277 2.96464 D31 -1.17584 0.00005 -0.00713 -0.00485 -0.01191 -1.18775 D32 0.95423 0.00002 -0.00816 -0.00470 -0.01290 0.94133 D33 -0.00534 0.00000 -0.00003 -0.00006 -0.00009 -0.00543 D34 3.13943 0.00001 -0.00039 0.00013 -0.00026 3.13916 D35 3.13296 0.00001 0.00139 0.00021 0.00162 3.13457 D36 -0.00546 0.00002 0.00103 0.00040 0.00144 -0.00402 D37 0.88415 -0.00018 -0.00077 -0.00011 -0.00091 0.88324 D38 -1.06777 -0.00002 -0.00035 0.00031 -0.00016 -1.06793 D39 0.80863 0.00003 0.00587 0.00616 0.01216 0.82079 D40 -1.34663 0.00000 0.00580 0.00578 0.01160 -1.33503 D41 2.92485 0.00010 0.00664 0.00609 0.01284 2.93769 D42 0.84757 -0.00006 -0.00693 -0.00869 -0.01563 0.83195 D43 -1.26612 0.00000 -0.00770 -0.00989 -0.01761 -1.28373 D44 3.01634 0.00000 -0.00691 -0.00928 -0.01620 3.00014 D45 -1.12978 -0.00018 -0.00575 -0.01006 -0.01582 -1.14560 D46 3.03971 -0.00013 -0.00652 -0.01125 -0.01781 3.02191 D47 1.03899 -0.00012 -0.00573 -0.01065 -0.01639 1.02259 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.048551 0.001800 NO RMS Displacement 0.011033 0.001200 NO Predicted change in Energy=-7.581315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329776 -0.380149 0.108277 2 6 0 1.591203 -0.748048 0.572222 3 6 0 2.678407 0.143190 0.487726 4 6 0 2.481552 1.414674 -0.076903 5 6 0 1.205109 1.775335 -0.543689 6 6 0 0.134153 0.888420 -0.450482 7 1 0 -0.502253 -1.078941 0.178022 8 1 0 1.738074 -1.737186 1.002882 9 1 0 1.050141 2.759489 -0.985326 10 1 0 -0.849779 1.179473 -0.813083 11 8 0 4.794560 2.128703 0.427361 12 16 0 5.412520 0.563148 0.282627 13 8 0 5.473407 0.184959 -1.129843 14 6 0 3.578005 2.430645 -0.253667 15 1 0 3.816903 2.559127 -1.332037 16 1 0 3.302338 3.414490 0.182794 17 6 0 3.993338 -0.299973 1.032087 18 1 0 4.026851 -0.109319 2.124899 19 1 0 4.131512 -1.391632 0.905113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393482 0.000000 3 C 2.435967 1.408353 0.000000 4 C 2.808171 2.427231 1.405073 0.000000 5 C 2.416067 2.785998 2.428646 1.406155 0.000000 6 C 1.399910 2.418046 2.812265 2.434499 1.393647 7 H 1.088782 2.155793 3.421421 3.896947 3.403357 8 H 2.150621 1.088777 2.164585 3.413637 3.874756 9 H 3.401797 3.875761 3.415576 2.163954 1.089779 10 H 2.161637 3.404820 3.900524 3.419802 2.156430 11 O 5.131321 4.307920 2.902414 2.472676 3.735233 12 S 5.172475 4.050378 2.773770 3.073261 4.455839 13 O 5.320642 4.340395 3.229597 3.401775 4.592519 14 C 4.310749 3.838432 2.567370 1.505208 2.478745 15 H 4.782667 4.417844 3.231789 2.160624 2.838537 16 H 4.820888 4.517340 3.344200 2.177245 2.759162 17 C 3.779093 2.486463 1.490559 2.540742 3.816306 18 H 4.220009 2.958236 2.135977 3.091672 4.316887 19 H 4.013881 2.641625 2.154391 3.400305 4.548905 6 7 8 9 10 6 C 0.000000 7 H 2.161143 0.000000 8 H 3.402740 2.476438 0.000000 9 H 2.150811 4.300796 4.964505 0.000000 10 H 1.088262 2.490682 4.301350 2.477058 0.000000 11 O 4.901867 6.197369 4.961696 4.051451 5.856476 12 S 5.338952 6.139376 4.394526 5.045986 6.387239 13 O 5.428076 6.246316 4.711249 5.119997 6.408750 14 C 3.778532 5.399264 4.726000 2.652086 4.635046 15 H 4.138967 5.845590 5.313350 2.795591 4.893944 16 H 4.101153 5.887772 5.446029 2.620290 4.819455 17 C 4.301581 4.641827 2.674444 4.700284 5.389730 18 H 4.772962 5.024269 3.024463 5.173429 5.837315 19 H 4.797411 4.700874 2.420230 5.504581 5.863108 11 12 13 14 15 11 O 0.000000 12 S 1.689315 0.000000 13 O 2.581444 1.463490 0.000000 14 C 1.426526 2.672191 3.066486 0.000000 15 H 2.058291 3.022758 2.901992 1.111964 0.000000 16 H 1.984891 3.548661 4.106875 1.111054 1.814150 17 C 2.627949 1.822291 2.664526 3.046627 3.714116 18 H 2.912002 2.401303 3.573859 3.508626 4.372081 19 H 3.613950 2.418602 2.902993 4.032237 4.551078 16 17 18 19 16 H 0.000000 17 C 3.872469 0.000000 18 H 4.088267 1.109825 0.000000 19 H 4.930323 1.107670 1.772895 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 2.950633 -0.861030 0.134777 2 6 0 1.712799 -1.443320 -0.130742 3 6 0 0.555792 -0.650495 -0.258096 4 6 0 0.658557 0.742902 -0.109384 5 6 0 1.912048 1.320271 0.160203 6 6 0 3.052253 0.527736 0.278829 7 1 0 3.837376 -1.485213 0.232385 8 1 0 1.639345 -2.524250 -0.238579 9 1 0 1.994310 2.400366 0.279557 10 1 0 4.017450 0.986031 0.485403 11 8 0 -1.720786 1.099719 -0.679942 12 16 0 -2.197333 -0.390395 -0.042565 13 8 0 -2.185041 -0.328693 1.419572 14 6 0 -0.515757 1.681435 -0.185486 15 1 0 -0.733899 2.111032 0.816674 16 1 0 -0.338372 2.505457 -0.909340 17 6 0 -0.731146 -1.332505 -0.574983 18 1 0 -0.812170 -1.483085 -1.671555 19 1 0 -0.771174 -2.342192 -0.121261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375598 0.7403805 0.6190251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2741661376 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001473 0.000749 0.000161 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779985807059E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003909 -0.000014064 -0.000055078 2 6 -0.000030472 -0.000043392 0.000058478 3 6 0.000310182 0.000129512 0.000001205 4 6 -0.000020556 -0.000131168 0.000232048 5 6 -0.000024168 0.000003503 0.000028719 6 6 -0.000033428 -0.000044266 -0.000004119 7 1 -0.000006234 0.000002905 0.000014926 8 1 -0.000014811 -0.000005681 0.000030768 9 1 0.000007964 0.000008594 -0.000033146 10 1 -0.000001800 -0.000007917 -0.000025806 11 8 0.000365314 -0.000505017 0.000225852 12 16 -0.000056613 0.000720143 0.000080368 13 8 0.000001776 -0.000248566 -0.000082106 14 6 -0.000212445 0.000224927 -0.000324916 15 1 0.000038336 0.000075678 -0.000073758 16 1 -0.000007114 0.000061144 0.000030424 17 6 -0.000345555 -0.000234676 0.000013587 18 1 0.000057887 -0.000026149 -0.000034359 19 1 -0.000032170 0.000034489 -0.000083087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720143 RMS 0.000169925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362634 RMS 0.000079428 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.09D-05 DEPred=-7.58D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 7.5705D-01 2.2948D-01 Trust test= 1.43D+00 RLast= 7.65D-02 DXMaxT set to 4.50D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00347 0.01356 0.01614 0.01741 Eigenvalues --- 0.01986 0.02089 0.02118 0.02122 0.02132 Eigenvalues --- 0.02573 0.04413 0.05760 0.06128 0.06761 Eigenvalues --- 0.07120 0.10246 0.11007 0.12007 0.12224 Eigenvalues --- 0.14424 0.15995 0.16002 0.16004 0.16021 Eigenvalues --- 0.19556 0.21686 0.22001 0.22579 0.22795 Eigenvalues --- 0.24261 0.24641 0.32067 0.32326 0.32680 Eigenvalues --- 0.32979 0.33206 0.34362 0.34875 0.34933 Eigenvalues --- 0.34999 0.35055 0.37852 0.41574 0.41899 Eigenvalues --- 0.44599 0.45845 0.46322 0.48565 0.58255 Eigenvalues --- 0.91221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.45574304D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73307 -0.78527 0.00367 0.15240 -0.10387 Iteration 1 RMS(Cart)= 0.01359126 RMS(Int)= 0.00012279 Iteration 2 RMS(Cart)= 0.00013384 RMS(Int)= 0.00006034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00000 -0.00007 0.00034 0.00028 2.63358 R2 2.64545 -0.00002 -0.00021 0.00024 0.00007 2.64552 R3 2.05750 0.00000 -0.00004 0.00009 0.00005 2.05755 R4 2.66140 0.00008 -0.00022 0.00065 0.00042 2.66182 R5 2.05749 0.00002 -0.00006 0.00014 0.00007 2.05756 R6 2.65520 -0.00001 0.00022 -0.00005 0.00011 2.65532 R7 2.81675 -0.00025 0.00087 -0.00030 0.00057 2.81732 R8 2.65725 0.00006 -0.00032 0.00035 0.00001 2.65726 R9 2.84443 0.00018 -0.00065 0.00040 -0.00027 2.84416 R10 2.63361 0.00005 -0.00015 0.00040 0.00026 2.63387 R11 2.05938 0.00002 -0.00005 0.00014 0.00008 2.05947 R12 2.05652 0.00001 -0.00002 0.00009 0.00006 2.05658 R13 3.19234 -0.00032 -0.00094 -0.00042 -0.00133 3.19101 R14 2.69574 0.00036 -0.00062 0.00059 -0.00003 2.69571 R15 2.76560 0.00014 0.00055 0.00020 0.00075 2.76635 R16 3.44363 0.00012 -0.00016 0.00018 0.00003 3.44366 R17 2.10131 0.00009 -0.00003 0.00019 0.00016 2.10147 R18 2.09959 0.00007 -0.00012 0.00010 -0.00002 2.09957 R19 2.09726 -0.00004 -0.00033 0.00007 -0.00026 2.09701 R20 2.09319 -0.00003 0.00041 0.00013 0.00054 2.09374 A1 2.09281 -0.00001 0.00000 -0.00010 -0.00010 2.09272 A2 2.09554 0.00000 -0.00002 0.00003 0.00000 2.09554 A3 2.09483 0.00000 0.00002 0.00008 0.00009 2.09492 A4 2.10803 0.00001 0.00015 0.00020 0.00031 2.10834 A5 2.08709 -0.00001 -0.00013 -0.00023 -0.00033 2.08675 A6 2.08806 0.00001 -0.00002 0.00002 0.00002 2.08809 A7 2.08129 0.00002 -0.00025 -0.00017 -0.00039 2.08090 A8 2.06117 -0.00011 -0.00138 -0.00096 -0.00218 2.05899 A9 2.14052 0.00010 0.00164 0.00113 0.00258 2.14310 A10 2.08596 -0.00004 0.00009 0.00002 0.00014 2.08610 A11 2.16028 0.00004 -0.00079 0.00014 -0.00085 2.15942 A12 2.03660 0.00000 0.00076 -0.00020 0.00073 2.03733 A13 2.10847 0.00003 0.00006 0.00019 0.00022 2.10869 A14 2.08891 -0.00002 0.00000 -0.00013 -0.00011 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00006 -0.00010 2.08571 A16 2.08978 0.00000 -0.00005 -0.00013 -0.00017 2.08962 A17 2.09635 0.00000 0.00003 0.00010 0.00013 2.09647 A18 2.09705 0.00000 0.00001 0.00003 0.00004 2.09709 A19 2.05694 0.00004 -0.00126 -0.00056 -0.00199 2.05495 A20 1.91494 0.00013 -0.00065 0.00051 -0.00009 1.91485 A21 1.68990 0.00008 0.00137 0.00140 0.00258 1.69248 A22 1.88277 -0.00018 -0.00089 -0.00111 -0.00202 1.88075 A23 2.00677 -0.00019 -0.00103 -0.00164 -0.00290 2.00387 A24 1.92664 0.00010 0.00013 0.00080 0.00097 1.92761 A25 1.95069 0.00004 0.00083 0.00015 0.00104 1.95173 A26 1.87991 0.00002 0.00097 0.00093 0.00197 1.88189 A27 1.78389 0.00007 0.00001 -0.00029 -0.00021 1.78368 A28 1.90917 -0.00004 -0.00094 0.00003 -0.00092 1.90825 A29 1.97796 -0.00005 0.00310 0.00112 0.00403 1.98199 A30 1.91258 0.00003 -0.00063 0.00061 0.00002 1.91261 A31 1.94035 0.00001 -0.00143 -0.00092 -0.00229 1.93806 A32 1.87558 -0.00004 0.00037 -0.00045 -0.00005 1.87553 A33 1.89917 0.00003 -0.00092 -0.00074 -0.00157 1.89760 A34 1.85294 0.00002 -0.00066 0.00033 -0.00035 1.85258 D1 0.00087 -0.00002 0.00038 -0.00074 -0.00036 0.00051 D2 -3.13815 -0.00001 -0.00024 -0.00010 -0.00034 -3.13850 D3 3.14003 -0.00001 0.00022 -0.00062 -0.00039 3.13964 D4 0.00101 0.00000 -0.00040 0.00002 -0.00038 0.00063 D5 0.00389 -0.00001 -0.00093 -0.00068 -0.00161 0.00228 D6 -3.14070 -0.00001 -0.00074 -0.00051 -0.00125 3.14123 D7 -3.13527 -0.00002 -0.00078 -0.00080 -0.00157 -3.13684 D8 0.00332 -0.00002 -0.00059 -0.00063 -0.00122 0.00210 D9 -0.00410 0.00003 0.00118 0.00164 0.00281 -0.00129 D10 3.11627 0.00003 0.00179 0.00155 0.00333 3.11961 D11 3.13492 0.00002 0.00180 0.00100 0.00280 3.13772 D12 -0.02789 0.00002 0.00242 0.00090 0.00332 -0.02457 D13 0.00257 -0.00002 -0.00216 -0.00113 -0.00328 -0.00071 D14 -3.10976 0.00003 -0.00462 0.00050 -0.00410 -3.11386 D15 -3.11679 -0.00001 -0.00277 -0.00100 -0.00377 -3.12056 D16 0.05406 0.00004 -0.00523 0.00063 -0.00459 0.04947 D17 2.71999 0.00005 0.01576 0.00726 0.02306 2.74305 D18 -1.46846 -0.00001 0.01783 0.00786 0.02568 -1.44278 D19 0.57437 0.00004 0.01577 0.00810 0.02390 0.59827 D20 -0.44358 0.00004 0.01637 0.00714 0.02356 -0.42002 D21 1.65115 -0.00001 0.01844 0.00775 0.02618 1.67733 D22 -2.58921 0.00003 0.01638 0.00799 0.02440 -2.56481 D23 0.00217 -0.00001 0.00163 -0.00027 0.00136 0.00353 D24 -3.13783 0.00003 0.00035 0.00111 0.00146 -3.13636 D25 3.11654 -0.00005 0.00390 -0.00178 0.00210 3.11864 D26 -0.02346 -0.00001 0.00261 -0.00040 0.00220 -0.02126 D27 -0.20545 0.00002 -0.01022 -0.00797 -0.01818 -0.22363 D28 1.92534 -0.00002 -0.00959 -0.00730 -0.01693 1.90841 D29 -2.22876 0.00003 -0.01013 -0.00660 -0.01671 -2.24547 D30 2.96464 0.00006 -0.01261 -0.00639 -0.01897 2.94567 D31 -1.18775 0.00002 -0.01198 -0.00572 -0.01772 -1.20547 D32 0.94133 0.00007 -0.01251 -0.00502 -0.01750 0.92383 D33 -0.00543 0.00002 -0.00007 0.00119 0.00111 -0.00432 D34 3.13916 0.00003 -0.00027 0.00102 0.00075 3.13992 D35 3.13457 -0.00002 0.00120 -0.00019 0.00100 3.13557 D36 -0.00402 -0.00001 0.00101 -0.00036 0.00065 -0.00337 D37 0.88324 -0.00015 -0.00202 -0.00067 -0.00266 0.88058 D38 -1.06793 -0.00002 -0.00147 -0.00020 -0.00154 -1.06948 D39 0.82079 -0.00001 0.01258 0.00689 0.01943 0.84022 D40 -1.33503 -0.00002 0.01238 0.00626 0.01866 -1.31638 D41 2.93769 -0.00001 0.01305 0.00600 0.01901 2.95670 D42 0.83195 0.00000 -0.01245 -0.00686 -0.01933 0.81262 D43 -1.28373 0.00001 -0.01385 -0.00802 -0.02187 -1.30560 D44 3.00014 0.00000 -0.01280 -0.00781 -0.02065 2.97950 D45 -1.14560 -0.00013 -0.01205 -0.00768 -0.01972 -1.16532 D46 3.02191 -0.00011 -0.01345 -0.00884 -0.02226 2.99965 D47 1.02259 -0.00013 -0.01241 -0.00863 -0.02103 1.00156 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.058575 0.001800 NO RMS Displacement 0.013588 0.001200 NO Predicted change in Energy=-4.738697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326492 -0.377162 0.115522 2 6 0 1.588960 -0.745544 0.576696 3 6 0 2.677863 0.143284 0.485303 4 6 0 2.480444 1.414235 -0.080477 5 6 0 1.203236 1.775191 -0.544960 6 6 0 0.131243 0.889819 -0.447051 7 1 0 -0.506460 -1.074360 0.190403 8 1 0 1.735202 -1.733397 1.010604 9 1 0 1.048398 2.758475 -0.988689 10 1 0 -0.853069 1.181008 -0.808607 11 8 0 4.785103 2.134661 0.440782 12 16 0 5.415516 0.574537 0.299375 13 8 0 5.498184 0.201591 -1.113792 14 6 0 3.577591 2.428863 -0.259425 15 1 0 3.828221 2.544023 -1.336727 16 1 0 3.297627 3.418473 0.160945 17 6 0 3.993639 -0.305122 1.024127 18 1 0 4.022794 -0.138412 2.120835 19 1 0 4.134834 -1.393758 0.874116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393633 0.000000 3 C 2.436504 1.408573 0.000000 4 C 2.808386 2.427193 1.405133 0.000000 5 C 2.416101 2.785857 2.428804 1.406162 0.000000 6 C 1.399946 2.418141 2.812804 2.434775 1.393786 7 H 1.088807 2.155952 3.421920 3.897189 3.403494 8 H 2.150584 1.088815 2.164829 3.413713 3.874657 9 H 3.401860 3.875666 3.415704 2.163928 1.089824 10 H 2.161775 3.405021 3.901097 3.420069 2.156607 11 O 5.127793 4.304577 2.899659 2.470258 3.732381 12 S 5.180512 4.057345 2.777641 3.076366 4.460691 13 O 5.347202 4.363124 3.242641 3.412478 4.609378 14 C 4.310917 3.838048 2.566710 1.505066 2.479188 15 H 4.785860 4.415510 3.225936 2.161270 2.847550 16 H 4.820431 4.520114 3.349056 2.177853 2.754115 17 C 3.778720 2.485286 1.490860 2.542852 3.817864 18 H 4.211999 2.945594 2.136155 3.104083 4.326459 19 H 4.014026 2.643883 2.153239 3.396039 4.544258 6 7 8 9 10 6 C 0.000000 7 H 2.161253 0.000000 8 H 3.402749 2.476309 0.000000 9 H 2.150911 4.300985 4.964453 0.000000 10 H 1.088295 2.490953 4.301446 2.477177 0.000000 11 O 4.898600 6.193637 4.958676 4.049135 5.853153 12 S 5.346035 6.148214 4.401945 5.049793 6.394575 13 O 5.451812 6.275726 4.734689 5.133606 6.433569 14 C 3.779043 5.399481 4.725652 2.652788 4.635675 15 H 4.146753 5.849298 5.309145 2.809722 4.904202 16 H 4.097528 5.887062 5.450216 2.610803 4.813996 17 C 4.302365 4.640874 2.672207 4.702287 5.390554 18 H 4.774459 5.011657 3.001611 5.187304 5.839224 19 H 4.794679 4.702243 2.427389 5.498834 5.860047 11 12 13 14 15 11 O 0.000000 12 S 1.688610 0.000000 13 O 2.581075 1.463887 0.000000 14 C 1.426510 2.669972 3.062575 0.000000 15 H 2.059790 3.012508 2.885388 1.112050 0.000000 16 H 1.984708 3.548603 4.100700 1.111044 1.813619 17 C 2.630446 1.822306 2.662915 3.048816 3.703865 18 H 2.927550 2.401184 3.571441 3.529128 4.380416 19 H 3.613913 2.417573 2.890613 4.025900 4.526363 16 17 18 19 16 H 0.000000 17 C 3.885186 0.000000 18 H 4.125344 1.109689 0.000000 19 H 4.936304 1.107957 1.772782 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 2.955665 -0.859847 0.130961 2 6 0 1.716911 -1.443427 -0.128145 3 6 0 0.557947 -0.652041 -0.248926 4 6 0 0.660686 0.741761 -0.103461 5 6 0 1.914862 1.320386 0.160223 6 6 0 3.056493 0.529047 0.274685 7 1 0 3.843567 -1.483151 0.223822 8 1 0 1.644403 -2.524454 -0.236035 9 1 0 1.996621 2.400698 0.278368 10 1 0 4.022030 0.988426 0.477404 11 8 0 -1.712439 1.096834 -0.690295 12 16 0 -2.200111 -0.388367 -0.051737 13 8 0 -2.207903 -0.318539 1.410462 14 6 0 -0.514836 1.678656 -0.178280 15 1 0 -0.742376 2.097381 0.826484 16 1 0 -0.334745 2.511226 -0.891591 17 6 0 -0.729230 -1.339194 -0.554965 18 1 0 -0.805412 -1.516831 -1.647691 19 1 0 -0.770562 -2.337833 -0.076865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1447401 0.7382875 0.6171145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1944303264 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001475 0.000886 0.000195 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780046461685E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000152999 0.000025218 -0.000027469 2 6 -0.000125146 0.000050952 -0.000032148 3 6 0.000252402 0.000082005 0.000009034 4 6 -0.000059068 -0.000271358 0.000277503 5 6 -0.000089592 -0.000063101 0.000031799 6 6 0.000092158 -0.000022168 0.000018521 7 1 0.000015308 0.000017419 0.000010816 8 1 -0.000002092 0.000010124 -0.000002353 9 1 0.000008027 -0.000007326 -0.000007463 10 1 0.000024746 -0.000011445 -0.000004068 11 8 0.000369159 -0.000286033 0.000146848 12 16 -0.000017743 0.000376073 -0.000020227 13 8 -0.000011519 -0.000118034 0.000057317 14 6 -0.000213946 0.000309307 -0.000385659 15 1 0.000038263 0.000014928 -0.000024212 16 1 -0.000043510 0.000036443 0.000050366 17 6 -0.000416654 -0.000199767 -0.000017422 18 1 0.000047482 0.000027148 -0.000002401 19 1 -0.000021274 0.000029615 -0.000078781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416654 RMS 0.000145969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353442 RMS 0.000074499 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.07D-06 DEPred=-4.74D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 7.5705D-01 2.9045D-01 Trust test= 1.28D+00 RLast= 9.68D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00279 0.01496 0.01615 0.01703 Eigenvalues --- 0.01974 0.02077 0.02119 0.02122 0.02131 Eigenvalues --- 0.02514 0.04377 0.05440 0.05986 0.06795 Eigenvalues --- 0.07180 0.10284 0.10987 0.11878 0.12104 Eigenvalues --- 0.14046 0.15987 0.16001 0.16004 0.16022 Eigenvalues --- 0.19559 0.21667 0.22001 0.22522 0.22835 Eigenvalues --- 0.24392 0.24666 0.31781 0.32269 0.32765 Eigenvalues --- 0.33032 0.33204 0.34355 0.34874 0.34932 Eigenvalues --- 0.35001 0.35045 0.37836 0.41015 0.41580 Eigenvalues --- 0.44530 0.45850 0.45858 0.46570 0.61112 Eigenvalues --- 0.91639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.04729589D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03352 -1.18948 -0.22814 0.24354 0.14056 Iteration 1 RMS(Cart)= 0.00623375 RMS(Int)= 0.00006241 Iteration 2 RMS(Cart)= 0.00003074 RMS(Int)= 0.00005672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 -0.00019 0.00003 -0.00041 -0.00039 2.63320 R2 2.64552 -0.00011 -0.00013 -0.00010 -0.00025 2.64526 R3 2.05755 -0.00002 0.00002 -0.00006 -0.00004 2.05751 R4 2.66182 -0.00004 0.00022 0.00004 0.00027 2.66209 R5 2.05756 -0.00001 0.00005 -0.00003 0.00001 2.05758 R6 2.65532 -0.00011 -0.00006 -0.00028 -0.00029 2.65502 R7 2.81732 -0.00032 -0.00063 0.00003 -0.00061 2.81670 R8 2.65726 -0.00002 0.00005 -0.00006 0.00000 2.65726 R9 2.84416 0.00019 0.00016 -0.00005 0.00014 2.84430 R10 2.63387 -0.00013 0.00012 -0.00043 -0.00031 2.63356 R11 2.05947 0.00000 0.00011 -0.00007 0.00003 2.05950 R12 2.05658 -0.00002 0.00004 -0.00010 -0.00006 2.05652 R13 3.19101 -0.00015 -0.00158 -0.00027 -0.00187 3.18914 R14 2.69571 0.00035 0.00088 0.00010 0.00100 2.69671 R15 2.76635 -0.00003 0.00030 -0.00006 0.00024 2.76659 R16 3.44366 0.00012 0.00039 0.00050 0.00087 3.44453 R17 2.10147 0.00003 0.00013 -0.00024 -0.00011 2.10136 R18 2.09957 0.00006 0.00020 -0.00005 0.00015 2.09971 R19 2.09701 0.00000 -0.00013 -0.00003 -0.00015 2.09686 R20 2.09374 -0.00002 0.00017 0.00014 0.00031 2.09404 A1 2.09272 0.00002 -0.00009 0.00006 -0.00003 2.09268 A2 2.09554 -0.00001 -0.00004 -0.00001 -0.00004 2.09550 A3 2.09492 -0.00001 0.00013 -0.00006 0.00007 2.09500 A4 2.10834 0.00001 0.00024 0.00002 0.00028 2.10863 A5 2.08675 -0.00001 -0.00027 0.00006 -0.00023 2.08653 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08090 0.00000 -0.00016 -0.00017 -0.00034 2.08056 A8 2.05899 -0.00009 -0.00142 -0.00006 -0.00160 2.05738 A9 2.14310 0.00010 0.00160 0.00023 0.00198 2.14508 A10 2.08610 -0.00003 -0.00012 0.00015 -0.00001 2.08609 A11 2.15942 0.00010 0.00013 0.00022 0.00054 2.15996 A12 2.03733 -0.00007 -0.00002 -0.00037 -0.00054 2.03679 A13 2.10869 0.00000 0.00027 -0.00008 0.00023 2.10891 A14 2.08879 -0.00001 -0.00010 -0.00001 -0.00014 2.08866 A15 2.08571 0.00000 -0.00017 0.00009 -0.00009 2.08561 A16 2.08962 0.00001 -0.00014 0.00002 -0.00013 2.08949 A17 2.09647 0.00000 0.00017 -0.00003 0.00014 2.09661 A18 2.09709 0.00000 -0.00003 0.00001 -0.00001 2.09708 A19 2.05495 -0.00002 0.00166 -0.00034 0.00155 2.05650 A20 1.91485 0.00007 0.00158 -0.00005 0.00151 1.91636 A21 1.69248 0.00008 0.00260 0.00052 0.00327 1.69575 A22 1.88075 -0.00014 -0.00185 -0.00054 -0.00238 1.87838 A23 2.00387 -0.00020 -0.00115 -0.00049 -0.00140 2.00247 A24 1.92761 0.00006 0.00145 -0.00019 0.00120 1.92881 A25 1.95173 0.00002 -0.00009 0.00005 -0.00010 1.95163 A26 1.88189 0.00003 -0.00008 0.00022 0.00008 1.88196 A27 1.78368 0.00008 0.00002 0.00003 -0.00004 1.78363 A28 1.90825 0.00000 -0.00026 0.00044 0.00020 1.90845 A29 1.98199 -0.00004 0.00115 0.00030 0.00158 1.98357 A30 1.91261 0.00003 0.00111 -0.00011 0.00099 1.91359 A31 1.93806 0.00000 -0.00134 -0.00005 -0.00143 1.93663 A32 1.87553 -0.00004 -0.00032 -0.00005 -0.00039 1.87514 A33 1.89760 0.00002 -0.00092 -0.00035 -0.00132 1.89628 A34 1.85258 0.00003 0.00026 0.00026 0.00054 1.85312 D1 0.00051 -0.00001 -0.00042 -0.00016 -0.00058 -0.00007 D2 -3.13850 0.00000 -0.00001 -0.00023 -0.00024 -3.13874 D3 3.13964 0.00000 -0.00019 -0.00004 -0.00023 3.13941 D4 0.00063 0.00001 0.00021 -0.00010 0.00012 0.00074 D5 0.00228 0.00000 -0.00119 0.00053 -0.00067 0.00161 D6 3.14123 0.00000 -0.00102 0.00016 -0.00086 3.14037 D7 -3.13684 -0.00001 -0.00142 0.00040 -0.00102 -3.13787 D8 0.00210 -0.00001 -0.00125 0.00003 -0.00121 0.00089 D9 -0.00129 0.00001 0.00225 -0.00052 0.00174 0.00045 D10 3.11961 0.00002 0.00359 -0.00029 0.00331 3.12292 D11 3.13772 0.00000 0.00185 -0.00046 0.00139 3.13911 D12 -0.02457 0.00001 0.00319 -0.00023 0.00297 -0.02160 D13 -0.00071 0.00000 -0.00247 0.00084 -0.00164 -0.00235 D14 -3.11386 0.00005 -0.00211 0.00100 -0.00113 -3.11499 D15 -3.12056 0.00000 -0.00383 0.00060 -0.00324 -3.12381 D16 0.04947 0.00004 -0.00348 0.00076 -0.00274 0.04673 D17 2.74305 0.00002 0.00850 0.00204 0.01051 2.75356 D18 -1.44278 -0.00003 0.00966 0.00209 0.01176 -1.43102 D19 0.59827 0.00003 0.00989 0.00231 0.01218 0.61044 D20 -0.42002 0.00003 0.00986 0.00228 0.01211 -0.40791 D21 1.67733 -0.00002 0.01102 0.00233 0.01337 1.69070 D22 -2.56481 0.00003 0.01125 0.00255 0.01378 -2.55103 D23 0.00353 -0.00001 0.00089 -0.00049 0.00041 0.00394 D24 -3.13636 0.00002 0.00171 -0.00087 0.00085 -3.13551 D25 3.11864 -0.00005 0.00057 -0.00062 -0.00004 3.11859 D26 -0.02126 -0.00002 0.00139 -0.00100 0.00040 -0.02086 D27 -0.22363 0.00000 -0.00154 -0.00327 -0.00484 -0.22847 D28 1.90841 -0.00005 -0.00136 -0.00349 -0.00482 1.90359 D29 -2.24547 0.00001 -0.00073 -0.00302 -0.00379 -2.24926 D30 2.94567 0.00004 -0.00120 -0.00313 -0.00436 2.94131 D31 -1.20547 -0.00001 -0.00102 -0.00334 -0.00434 -1.20981 D32 0.92383 0.00005 -0.00039 -0.00288 -0.00330 0.92053 D33 -0.00432 0.00001 0.00096 -0.00020 0.00076 -0.00357 D34 3.13992 0.00002 0.00078 0.00016 0.00094 3.14086 D35 3.13557 -0.00002 0.00014 0.00017 0.00032 3.13589 D36 -0.00337 -0.00001 -0.00004 0.00054 0.00050 -0.00287 D37 0.88058 -0.00008 0.00432 -0.00034 0.00396 0.88454 D38 -1.06948 0.00002 0.00480 0.00005 0.00473 -1.06475 D39 0.84022 -0.00005 0.00011 0.00258 0.00272 0.84294 D40 -1.31638 -0.00002 -0.00091 0.00300 0.00206 -1.31432 D41 2.95670 -0.00007 -0.00060 0.00240 0.00183 2.95853 D42 0.81262 0.00000 -0.00978 -0.00238 -0.01213 0.80049 D43 -1.30560 0.00001 -0.01172 -0.00240 -0.01411 -1.31971 D44 2.97950 -0.00001 -0.01140 -0.00250 -0.01387 2.96563 D45 -1.16532 -0.00007 -0.01204 -0.00239 -0.01443 -1.17975 D46 2.99965 -0.00006 -0.01398 -0.00240 -0.01641 2.98324 D47 1.00156 -0.00008 -0.01366 -0.00250 -0.01617 0.98539 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.031026 0.001800 NO RMS Displacement 0.006235 0.001200 NO Predicted change in Energy=-1.425038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325497 -0.375777 0.118662 2 6 0 1.588000 -0.743688 0.579496 3 6 0 2.677620 0.144194 0.485270 4 6 0 2.479812 1.414574 -0.081269 5 6 0 1.202326 1.775066 -0.545346 6 6 0 0.130300 0.890163 -0.445937 7 1 0 -0.507652 -1.072475 0.195695 8 1 0 1.733961 -1.730798 1.015205 9 1 0 1.047478 2.757760 -0.990421 10 1 0 -0.853909 1.180885 -0.808058 11 8 0 4.782370 2.137797 0.442566 12 16 0 5.416713 0.579774 0.307522 13 8 0 5.511539 0.203597 -1.104158 14 6 0 3.576418 2.429504 -0.262436 15 1 0 3.830090 2.541050 -1.339348 16 1 0 3.294941 3.420443 0.153980 17 6 0 3.993232 -0.307674 1.020691 18 1 0 4.021685 -0.153509 2.119169 19 1 0 4.135396 -1.394481 0.857698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393428 0.000000 3 C 2.436648 1.408717 0.000000 4 C 2.808274 2.426939 1.404977 0.000000 5 C 2.415753 2.785343 2.428663 1.406162 0.000000 6 C 1.399813 2.417823 2.812908 2.434789 1.393620 7 H 1.088787 2.155727 3.422001 3.897058 3.403183 8 H 2.150266 1.088822 2.164929 3.413490 3.874150 9 H 3.401525 3.875170 3.415516 2.163859 1.089843 10 H 2.161713 3.404733 3.901169 3.420019 2.156426 11 O 5.127055 4.304150 2.899354 2.469661 3.731522 12 S 5.183554 4.060119 2.779201 3.077895 4.462865 13 O 5.359664 4.373351 3.249755 3.421131 4.620725 14 C 4.310838 3.838203 2.567011 1.505141 2.478838 15 H 4.787050 4.415703 3.225265 2.162165 2.849967 16 H 4.819765 4.520475 3.350320 2.177908 2.752337 17 C 3.777641 2.483929 1.490535 2.543795 3.818302 18 H 4.208710 2.939681 2.136531 3.110978 4.332185 19 H 4.012389 2.643890 2.152054 3.393141 4.540646 6 7 8 9 10 6 C 0.000000 7 H 2.161161 0.000000 8 H 3.402367 2.475846 0.000000 9 H 2.150720 4.300697 4.963965 0.000000 10 H 1.088264 2.490992 4.301076 2.476906 0.000000 11 O 4.897733 6.192828 4.958502 4.048114 5.852127 12 S 5.348851 6.151466 4.404795 5.051584 6.397387 13 O 5.464647 6.288770 4.743804 5.144369 6.446836 14 C 3.778753 5.399385 4.726005 2.652028 4.635143 15 H 4.148742 5.850634 5.309083 2.812764 4.906339 16 H 4.095994 5.886234 5.451022 2.607660 4.811870 17 C 4.302099 4.639341 2.670134 4.703076 5.390260 18 H 4.776180 5.005910 2.990026 5.195281 5.841291 19 H 4.791645 4.701045 2.429981 5.494715 5.856656 11 12 13 14 15 11 O 0.000000 12 S 1.687621 0.000000 13 O 2.581700 1.464015 0.000000 14 C 1.427040 2.670775 3.067222 0.000000 15 H 2.060259 3.012666 2.888992 1.111994 0.000000 16 H 1.985172 3.548928 4.104182 1.111121 1.813764 17 C 2.633875 1.822766 2.661135 3.051605 3.702922 18 H 2.939341 2.401224 3.568898 3.541506 4.388474 19 H 3.614955 2.417054 2.880365 4.023682 4.517591 16 17 18 19 16 H 0.000000 17 C 3.890714 0.000000 18 H 4.142856 1.109609 0.000000 19 H 4.938125 1.108119 1.773204 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 2.957293 -0.860285 0.129338 2 6 0 1.718270 -1.443417 -0.128383 3 6 0 0.558791 -0.652096 -0.246294 4 6 0 0.662229 0.741550 -0.101340 5 6 0 1.916915 1.319734 0.160877 6 6 0 3.058459 0.528360 0.273930 7 1 0 3.845257 -1.483771 0.220122 8 1 0 1.645739 -2.524361 -0.237159 9 1 0 1.998964 2.400000 0.279408 10 1 0 4.024110 0.987540 0.476393 11 8 0 -1.709390 1.098367 -0.690690 12 16 0 -2.201193 -0.386406 -0.056934 13 8 0 -2.220084 -0.319600 1.405434 14 6 0 -0.512643 1.679515 -0.174450 15 1 0 -0.742336 2.095450 0.830920 16 1 0 -0.331315 2.513964 -0.885369 17 6 0 -0.728058 -1.341626 -0.546734 18 1 0 -0.803090 -1.532695 -1.637189 19 1 0 -0.769990 -2.334176 -0.055803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1470648 0.7373310 0.6160469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1360177643 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000442 0.000199 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) = -0.780078762088E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.000043145 -0.000075518 0.000052751 2 6 -0.000080272 -0.000015769 -0.000008684 3 6 0.000098964 0.000055431 -0.000045040 4 6 0.000081964 -0.000169286 0.000144210 5 6 -0.000090806 0.000051296 -0.000024051 6 6 -0.000003039 0.000071220 -0.000054191 7 1 -0.000008766 -0.000001284 -0.000005415 8 1 0.000017587 -0.000004700 -0.000003499 9 1 0.000004991 0.000007420 0.000002168 10 1 -0.000008078 -0.000004686 0.000005925 11 8 0.000059498 -0.000104033 0.000030739 12 16 -0.000021530 0.000126318 -0.000091083 13 8 -0.000012769 -0.000003553 0.000080256 14 6 0.000019128 0.000092467 -0.000123202 15 1 0.000002259 -0.000026684 0.000016271 16 1 -0.000002342 -0.000011106 0.000021900 17 6 -0.000111703 -0.000016871 0.000035333 18 1 -0.000001530 0.000016367 -0.000009657 19 1 0.000013302 0.000012971 -0.000024728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169286 RMS 0.000058635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111652 RMS 0.000026401 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.23D-06 DEPred=-1.43D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 7.5705D-01 1.4856D-01 Trust test= 2.27D+00 RLast= 4.95D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00326 0.01400 0.01617 0.01717 Eigenvalues --- 0.01970 0.02082 0.02117 0.02124 0.02128 Eigenvalues --- 0.02465 0.04314 0.05236 0.05976 0.06767 Eigenvalues --- 0.07156 0.10226 0.10981 0.11657 0.12053 Eigenvalues --- 0.13623 0.16001 0.16003 0.16013 0.16023 Eigenvalues --- 0.19611 0.21375 0.22002 0.22524 0.22767 Eigenvalues --- 0.24032 0.24718 0.31142 0.32263 0.32770 Eigenvalues --- 0.32935 0.33210 0.34353 0.34873 0.34932 Eigenvalues --- 0.35000 0.35047 0.37707 0.38619 0.41836 Eigenvalues --- 0.43224 0.45433 0.45873 0.46661 0.58178 Eigenvalues --- 0.91926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.39873146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07853 0.16876 -0.44767 0.23017 -0.02978 Iteration 1 RMS(Cart)= 0.00338035 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00002 0.00004 -0.00015 -0.00011 2.63309 R2 2.64526 0.00008 0.00006 0.00011 0.00017 2.64544 R3 2.05751 0.00001 0.00002 0.00000 0.00001 2.05752 R4 2.66209 0.00005 0.00017 0.00002 0.00019 2.66228 R5 2.05758 0.00001 0.00003 -0.00002 0.00002 2.05759 R6 2.65502 -0.00008 -0.00010 -0.00015 -0.00025 2.65477 R7 2.81670 -0.00008 -0.00009 -0.00007 -0.00015 2.81655 R8 2.65726 0.00010 0.00009 0.00013 0.00022 2.65748 R9 2.84430 0.00006 0.00011 0.00007 0.00018 2.84448 R10 2.63356 0.00000 0.00006 -0.00012 -0.00006 2.63350 R11 2.05950 0.00001 0.00004 -0.00002 0.00001 2.05952 R12 2.05652 0.00000 0.00001 -0.00001 0.00000 2.05652 R13 3.18914 -0.00011 -0.00010 -0.00017 -0.00027 3.18887 R14 2.69671 0.00001 0.00015 -0.00002 0.00013 2.69685 R15 2.76659 -0.00008 0.00009 -0.00004 0.00005 2.76663 R16 3.44453 0.00003 0.00009 0.00011 0.00020 3.44473 R17 2.10136 -0.00002 0.00004 -0.00013 -0.00009 2.10128 R18 2.09971 0.00000 0.00003 -0.00005 -0.00002 2.09970 R19 2.09686 -0.00001 0.00003 -0.00006 -0.00003 2.09683 R20 2.09404 -0.00001 0.00006 0.00003 0.00010 2.09414 A1 2.09268 0.00000 -0.00002 0.00003 0.00001 2.09269 A2 2.09550 0.00001 0.00000 0.00003 0.00004 2.09554 A3 2.09500 -0.00001 0.00002 -0.00007 -0.00004 2.09495 A4 2.10863 0.00001 0.00006 0.00001 0.00007 2.10870 A5 2.08653 0.00001 -0.00006 0.00011 0.00005 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08056 0.00001 -0.00007 -0.00003 -0.00011 2.08045 A8 2.05738 0.00000 -0.00035 -0.00005 -0.00039 2.05699 A9 2.14508 -0.00001 0.00042 0.00008 0.00049 2.14557 A10 2.08609 0.00001 0.00004 0.00007 0.00012 2.08621 A11 2.15996 0.00003 0.00000 0.00000 -0.00002 2.15994 A12 2.03679 -0.00005 -0.00006 -0.00008 -0.00012 2.03667 A13 2.10891 -0.00001 0.00004 -0.00007 -0.00004 2.10888 A14 2.08866 0.00000 -0.00003 -0.00001 -0.00004 2.08862 A15 2.08561 0.00001 -0.00001 0.00008 0.00007 2.08569 A16 2.08949 -0.00001 -0.00005 -0.00001 -0.00006 2.08943 A17 2.09661 0.00000 0.00003 -0.00006 -0.00002 2.09659 A18 2.09708 0.00001 0.00001 0.00007 0.00008 2.09716 A19 2.05650 -0.00002 -0.00058 -0.00028 -0.00089 2.05561 A20 1.91636 0.00002 0.00013 -0.00023 -0.00010 1.91626 A21 1.69575 0.00002 0.00038 0.00032 0.00069 1.69644 A22 1.87838 -0.00004 -0.00043 -0.00018 -0.00062 1.87776 A23 2.00247 -0.00003 -0.00084 -0.00017 -0.00104 2.00143 A24 1.92881 0.00000 0.00022 -0.00014 0.00009 1.92890 A25 1.95163 0.00000 0.00018 0.00005 0.00024 1.95187 A26 1.88196 0.00001 0.00050 0.00003 0.00054 1.88250 A27 1.78363 0.00000 -0.00009 0.00002 -0.00006 1.78357 A28 1.90845 0.00002 0.00004 0.00024 0.00028 1.90873 A29 1.98357 0.00000 0.00047 0.00031 0.00077 1.98434 A30 1.91359 0.00000 0.00015 -0.00017 -0.00002 1.91357 A31 1.93663 0.00001 -0.00035 -0.00004 -0.00038 1.93625 A32 1.87514 0.00000 -0.00016 0.00005 -0.00011 1.87503 A33 1.89628 -0.00001 -0.00026 -0.00029 -0.00054 1.89573 A34 1.85312 0.00001 0.00012 0.00014 0.00026 1.85338 D1 -0.00007 0.00000 -0.00027 0.00009 -0.00018 -0.00025 D2 -3.13874 0.00000 -0.00009 -0.00002 -0.00010 -3.13884 D3 3.13941 0.00000 -0.00021 0.00004 -0.00017 3.13924 D4 0.00074 0.00000 -0.00002 -0.00007 -0.00009 0.00065 D5 0.00161 0.00000 -0.00017 0.00009 -0.00007 0.00154 D6 3.14037 0.00000 -0.00013 0.00022 0.00009 3.14046 D7 -3.13787 0.00000 -0.00023 0.00015 -0.00008 -3.13795 D8 0.00089 0.00000 -0.00019 0.00027 0.00008 0.00097 D9 0.00045 0.00000 0.00049 -0.00029 0.00021 0.00065 D10 3.12292 -0.00001 0.00048 -0.00061 -0.00014 3.12278 D11 3.13911 0.00000 0.00031 -0.00018 0.00013 3.13924 D12 -0.02160 -0.00001 0.00029 -0.00051 -0.00021 -0.02182 D13 -0.00235 0.00001 -0.00028 0.00030 0.00003 -0.00232 D14 -3.11499 0.00002 0.00043 0.00036 0.00079 -3.11420 D15 -3.12381 0.00001 -0.00025 0.00065 0.00040 -3.12341 D16 0.04673 0.00002 0.00046 0.00070 0.00116 0.04789 D17 2.75356 0.00000 0.00328 0.00157 0.00486 2.75842 D18 -1.43102 0.00000 0.00350 0.00172 0.00522 -1.42580 D19 0.61044 0.00002 0.00354 0.00176 0.00530 0.61574 D20 -0.40791 0.00000 0.00326 0.00123 0.00450 -0.40341 D21 1.69070 -0.00001 0.00348 0.00138 0.00486 1.69555 D22 -2.55103 0.00001 0.00352 0.00142 0.00494 -2.54609 D23 0.00394 -0.00001 -0.00015 -0.00013 -0.00028 0.00366 D24 -3.13551 0.00000 0.00024 -0.00043 -0.00019 -3.13571 D25 3.11859 -0.00002 -0.00082 -0.00018 -0.00100 3.11760 D26 -0.02086 -0.00001 -0.00042 -0.00048 -0.00091 -0.02177 D27 -0.22847 -0.00001 -0.00434 -0.00221 -0.00655 -0.23502 D28 1.90359 -0.00002 -0.00412 -0.00241 -0.00653 1.89706 D29 -2.24926 0.00000 -0.00378 -0.00216 -0.00594 -2.25520 D30 2.94131 0.00000 -0.00365 -0.00216 -0.00580 2.93551 D31 -1.20981 -0.00001 -0.00343 -0.00236 -0.00579 -1.21560 D32 0.92053 0.00001 -0.00309 -0.00211 -0.00520 0.91533 D33 -0.00357 0.00000 0.00038 -0.00007 0.00031 -0.00326 D34 3.14086 0.00000 0.00034 -0.00020 0.00015 3.14101 D35 3.13589 0.00000 -0.00001 0.00023 0.00022 3.13611 D36 -0.00287 0.00000 -0.00005 0.00011 0.00006 -0.00281 D37 0.88454 -0.00002 -0.00107 0.00003 -0.00104 0.88351 D38 -1.06475 0.00001 -0.00079 0.00015 -0.00063 -1.06538 D39 0.84294 0.00000 0.00414 0.00159 0.00572 0.84867 D40 -1.31432 0.00001 0.00405 0.00186 0.00591 -1.30840 D41 2.95853 -0.00002 0.00385 0.00157 0.00542 2.96395 D42 0.80049 0.00001 -0.00290 -0.00141 -0.00431 0.79618 D43 -1.31971 0.00002 -0.00328 -0.00142 -0.00470 -1.32440 D44 2.96563 0.00001 -0.00321 -0.00146 -0.00467 2.96095 D45 -1.17975 -0.00001 -0.00307 -0.00124 -0.00431 -1.18406 D46 2.98324 0.00000 -0.00344 -0.00125 -0.00470 2.97855 D47 0.98539 -0.00001 -0.00338 -0.00129 -0.00467 0.98072 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013666 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-2.720515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324909 -0.375306 0.119832 2 6 0 1.587628 -0.743503 0.579671 3 6 0 2.677541 0.144082 0.484567 4 6 0 2.479533 1.414443 -0.081618 5 6 0 1.201648 1.775481 -0.544528 6 6 0 0.129522 0.890813 -0.444527 7 1 0 -0.508353 -1.071820 0.197403 8 1 0 1.733746 -1.730650 1.015268 9 1 0 1.046747 2.758365 -0.989182 10 1 0 -0.854929 1.181770 -0.805803 11 8 0 4.779994 2.139472 0.445691 12 16 0 5.417216 0.582667 0.311977 13 8 0 5.517190 0.207451 -1.099628 14 6 0 3.576498 2.428794 -0.264614 15 1 0 3.833180 2.535317 -1.341273 16 1 0 3.294146 3.421582 0.146748 17 6 0 3.993066 -0.308607 1.019289 18 1 0 4.020155 -0.159400 2.118470 19 1 0 4.136380 -1.394544 0.851238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.808236 2.426835 1.404845 0.000000 5 C 2.415767 2.785334 2.428736 1.406280 0.000000 6 C 1.399905 2.417860 2.813046 2.434840 1.393590 7 H 1.088795 2.155703 3.422105 3.897027 3.403187 8 H 2.150252 1.088831 2.164951 3.413351 3.874150 9 H 3.401596 3.875169 3.415538 2.163949 1.089850 10 H 2.161782 3.404746 3.901307 3.420119 2.156448 11 O 5.126214 4.303568 2.898861 2.468976 3.730628 12 S 5.185192 4.061543 2.779921 3.078433 4.464013 13 O 5.365302 4.377878 3.252275 3.423526 4.625014 14 C 4.310871 3.838215 2.566964 1.505234 2.478928 15 H 4.786911 4.413977 3.222917 2.162279 2.852563 16 H 4.820109 4.521898 3.352064 2.178154 2.750647 17 C 3.777413 2.483653 1.490456 2.543949 3.818502 18 H 4.206663 2.937051 2.136435 3.113019 4.333509 19 H 4.012620 2.644569 2.151750 3.392016 4.539810 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402441 2.475877 0.000000 9 H 2.150745 4.300772 4.963974 0.000000 10 H 1.088264 2.491024 4.301130 2.477025 0.000000 11 O 4.896788 6.191983 4.958012 4.047101 5.851135 12 S 5.350417 6.153277 4.406132 5.052492 6.399074 13 O 5.470202 6.294918 4.747996 5.148225 6.452869 14 C 3.778810 5.399423 4.725971 2.652029 4.635246 15 H 4.150377 5.850459 5.306541 2.817433 4.908888 16 H 4.095027 5.886614 5.452950 2.604034 4.810295 17 C 4.302132 4.639048 2.669597 4.703304 5.390291 18 H 4.775870 5.003039 2.985556 5.197308 5.840938 19 H 4.791324 4.701617 2.431568 5.493599 5.856308 11 12 13 14 15 11 O 0.000000 12 S 1.687475 0.000000 13 O 2.581507 1.464040 0.000000 14 C 1.427110 2.669997 3.065599 0.000000 15 H 2.060678 3.009194 2.883269 1.111948 0.000000 16 H 1.985175 3.548826 4.101953 1.111112 1.813899 17 C 2.634646 1.822872 2.660654 3.052098 3.699421 18 H 2.942848 2.401220 3.568172 3.546078 4.389338 19 H 3.614965 2.416755 2.877308 4.022003 4.510304 16 17 18 19 16 H 0.000000 17 C 3.894114 0.000000 18 H 4.151893 1.109592 0.000000 19 H 4.939710 1.108170 1.773405 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 2.958287 -0.860111 0.128758 2 6 0 1.719085 -1.443537 -0.127121 3 6 0 0.559199 -0.652481 -0.243996 4 6 0 0.662680 0.741138 -0.100105 5 6 0 1.917702 1.319828 0.160013 6 6 0 3.059472 0.528730 0.272339 7 1 0 3.846462 -1.483402 0.218904 8 1 0 1.646521 -2.524557 -0.235214 9 1 0 1.999661 2.400221 0.277522 10 1 0 4.025332 0.988135 0.473289 11 8 0 -1.707412 1.098122 -0.692616 12 16 0 -2.201744 -0.385878 -0.059407 13 8 0 -2.225253 -0.317854 1.402863 14 6 0 -0.512613 1.678877 -0.171250 15 1 0 -0.744518 2.090199 0.835459 16 1 0 -0.330840 2.516372 -0.878449 17 6 0 -0.727491 -1.342908 -0.542659 18 1 0 -0.801177 -1.539340 -1.632237 19 1 0 -0.770137 -2.332938 -0.046612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489160 0.7369163 0.6156210 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235200491 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000200 0.000046 Ang= 0.04 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) = -0.780081786943E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035830 -0.000041072 0.000031691 2 6 -0.000072042 -0.000013175 -0.000011120 3 6 0.000023794 0.000038345 -0.000016544 4 6 0.000032217 -0.000048999 0.000020727 5 6 -0.000057126 0.000007425 -0.000008922 6 6 0.000020429 0.000055069 -0.000021189 7 1 -0.000005975 0.000003225 -0.000005939 8 1 0.000011758 -0.000002616 -0.000004716 9 1 0.000006822 -0.000002428 0.000005190 10 1 -0.000003139 -0.000006560 0.000006324 11 8 0.000033820 -0.000049496 -0.000019576 12 16 -0.000000428 0.000040388 -0.000029415 13 8 -0.000004166 0.000013377 0.000040568 14 6 -0.000008867 0.000040728 -0.000013104 15 1 -0.000000374 -0.000015427 0.000010069 16 1 -0.000001841 -0.000017414 0.000002314 17 6 -0.000017705 -0.000012709 0.000024571 18 1 -0.000003919 0.000006859 -0.000006344 19 1 0.000010912 0.000004481 -0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072042 RMS 0.000024983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052011 RMS 0.000011945 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.02D-07 DEPred=-2.72D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.44D-02 DXMaxT set to 4.50D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00308 0.01159 0.01612 0.01752 Eigenvalues --- 0.01987 0.02085 0.02117 0.02125 0.02131 Eigenvalues --- 0.02495 0.04365 0.05350 0.06002 0.06614 Eigenvalues --- 0.07012 0.10138 0.10989 0.11586 0.12004 Eigenvalues --- 0.13089 0.15947 0.16001 0.16003 0.16033 Eigenvalues --- 0.19669 0.21297 0.22001 0.22311 0.22624 Eigenvalues --- 0.23302 0.24612 0.29894 0.32243 0.32756 Eigenvalues --- 0.32780 0.33210 0.34272 0.34886 0.34935 Eigenvalues --- 0.35000 0.35071 0.37712 0.38267 0.41859 Eigenvalues --- 0.43085 0.44769 0.45898 0.46702 0.57759 Eigenvalues --- 0.90958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.89484353D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43227 -0.37374 -0.24615 0.25885 -0.07122 Iteration 1 RMS(Cart)= 0.00042912 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00012 0.00001 -0.00011 2.63298 R2 2.64544 0.00004 0.00003 0.00010 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05754 R4 2.66228 0.00004 0.00001 0.00014 0.00015 2.66243 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65477 -0.00003 -0.00011 -0.00001 -0.00013 2.65465 R7 2.81655 0.00001 -0.00011 0.00006 -0.00005 2.81650 R8 2.65748 0.00003 0.00006 0.00008 0.00014 2.65763 R9 2.84448 0.00000 0.00006 -0.00001 0.00006 2.84454 R10 2.63350 -0.00003 -0.00010 0.00000 -0.00009 2.63341 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00002 0.00001 0.00000 2.05652 R13 3.18887 -0.00005 -0.00012 -0.00017 -0.00029 3.18858 R14 2.69685 0.00001 0.00007 0.00003 0.00009 2.69694 R15 2.76663 -0.00004 -0.00006 -0.00002 -0.00008 2.76656 R16 3.44473 0.00002 0.00013 0.00005 0.00018 3.44491 R17 2.10128 -0.00001 -0.00007 0.00002 -0.00006 2.10122 R18 2.09970 -0.00001 -0.00001 -0.00005 -0.00005 2.09964 R19 2.09683 -0.00001 -0.00002 -0.00002 -0.00004 2.09679 R20 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 A1 2.09269 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00007 0.00008 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00006 0.00005 0.00011 2.08668 A6 2.08791 -0.00001 -0.00006 -0.00005 -0.00011 2.08780 A7 2.08045 0.00000 -0.00001 -0.00001 -0.00002 2.08043 A8 2.05699 0.00001 0.00003 0.00002 0.00004 2.05703 A9 2.14557 -0.00001 -0.00001 -0.00002 -0.00002 2.14555 A10 2.08621 0.00001 0.00003 0.00001 0.00004 2.08625 A11 2.15994 0.00001 0.00010 0.00001 0.00013 2.16007 A12 2.03667 -0.00001 -0.00014 -0.00002 -0.00017 2.03650 A13 2.10888 -0.00001 -0.00003 0.00000 -0.00003 2.10885 A14 2.08862 0.00000 0.00000 -0.00005 -0.00006 2.08856 A15 2.08569 0.00001 0.00004 0.00005 0.00009 2.08577 A16 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A17 2.09659 -0.00001 -0.00003 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00003 0.00006 0.00009 2.09725 A19 2.05561 0.00001 0.00004 0.00023 0.00028 2.05589 A20 1.91626 0.00000 0.00005 0.00004 0.00009 1.91634 A21 1.69644 0.00000 0.00013 0.00009 0.00023 1.69667 A22 1.87776 -0.00001 -0.00012 -0.00001 -0.00014 1.87762 A23 2.00143 0.00000 -0.00005 0.00009 0.00005 2.00148 A24 1.92890 -0.00001 -0.00005 -0.00001 -0.00006 1.92884 A25 1.95187 0.00000 -0.00003 -0.00005 -0.00009 1.95178 A26 1.88250 0.00000 -0.00007 -0.00003 -0.00010 1.88240 A27 1.78357 0.00000 0.00001 -0.00004 -0.00003 1.78354 A28 1.90873 0.00001 0.00020 0.00004 0.00024 1.90897 A29 1.98434 0.00000 -0.00006 0.00003 -0.00002 1.98433 A30 1.91357 -0.00001 0.00000 -0.00002 -0.00002 1.91355 A31 1.93625 0.00001 0.00005 0.00005 0.00010 1.93635 A32 1.87503 0.00000 -0.00002 0.00001 -0.00001 1.87502 A33 1.89573 -0.00001 -0.00010 -0.00008 -0.00019 1.89554 A34 1.85338 0.00000 0.00014 0.00001 0.00015 1.85353 D1 -0.00025 0.00000 0.00000 -0.00003 -0.00003 -0.00029 D2 -3.13884 0.00000 -0.00001 0.00005 0.00004 -3.13880 D3 3.13924 0.00000 0.00001 -0.00005 -0.00004 3.13919 D4 0.00065 0.00000 0.00000 0.00003 0.00003 0.00068 D5 0.00154 0.00000 0.00012 0.00005 0.00018 0.00171 D6 3.14046 0.00000 0.00013 0.00004 0.00017 3.14063 D7 -3.13795 0.00000 0.00011 0.00007 0.00018 -3.13777 D8 0.00097 0.00000 0.00012 0.00007 0.00018 0.00115 D9 0.00065 -0.00001 -0.00020 -0.00008 -0.00027 0.00038 D10 3.12278 -0.00001 -0.00028 -0.00021 -0.00048 3.12230 D11 3.13924 -0.00001 -0.00019 -0.00016 -0.00035 3.13889 D12 -0.02182 -0.00001 -0.00027 -0.00029 -0.00055 -0.02237 D13 -0.00232 0.00001 0.00028 0.00016 0.00044 -0.00188 D14 -3.11420 0.00001 0.00049 0.00004 0.00053 -3.11367 D15 -3.12341 0.00001 0.00036 0.00029 0.00065 -3.12276 D16 0.04789 0.00001 0.00057 0.00017 0.00074 0.04864 D17 2.75842 0.00000 -0.00021 -0.00003 -0.00024 2.75818 D18 -1.42580 0.00000 -0.00027 -0.00001 -0.00028 -1.42607 D19 0.61574 0.00001 -0.00007 0.00002 -0.00005 0.61569 D20 -0.40341 0.00000 -0.00029 -0.00017 -0.00046 -0.40387 D21 1.69555 0.00000 -0.00035 -0.00014 -0.00049 1.69506 D22 -2.54609 0.00000 -0.00015 -0.00012 -0.00027 -2.54636 D23 0.00366 0.00000 -0.00017 -0.00014 -0.00030 0.00336 D24 -3.13571 0.00000 -0.00024 0.00002 -0.00022 -3.13593 D25 3.11760 0.00000 -0.00036 -0.00002 -0.00038 3.11722 D26 -0.02177 0.00000 -0.00044 0.00013 -0.00030 -0.02207 D27 -0.23502 0.00000 -0.00032 0.00020 -0.00012 -0.23514 D28 1.89706 -0.00001 -0.00048 0.00022 -0.00026 1.89680 D29 -2.25520 0.00000 -0.00028 0.00023 -0.00005 -2.25525 D30 2.93551 0.00000 -0.00011 0.00008 -0.00003 2.93547 D31 -1.21560 -0.00001 -0.00028 0.00010 -0.00017 -1.21577 D32 0.91533 0.00000 -0.00007 0.00011 0.00003 0.91536 D33 -0.00326 0.00000 -0.00004 0.00003 -0.00001 -0.00327 D34 3.14101 0.00000 -0.00004 0.00004 0.00000 3.14100 D35 3.13611 0.00000 0.00004 -0.00013 -0.00009 3.13602 D36 -0.00281 0.00000 0.00004 -0.00012 -0.00008 -0.00289 D37 0.88351 0.00001 0.00022 0.00047 0.00069 0.88420 D38 -1.06538 0.00001 0.00028 0.00044 0.00072 -1.06466 D39 0.84867 -0.00001 -0.00015 -0.00048 -0.00062 0.84804 D40 -1.30840 0.00000 0.00000 -0.00051 -0.00050 -1.30891 D41 2.96395 -0.00001 -0.00020 -0.00052 -0.00072 2.96322 D42 0.79618 0.00000 -0.00006 -0.00011 -0.00017 0.79601 D43 -1.32440 0.00000 -0.00001 -0.00012 -0.00013 -1.32453 D44 2.96095 0.00000 -0.00011 -0.00009 -0.00020 2.96075 D45 -1.18406 0.00000 -0.00013 -0.00019 -0.00032 -1.18438 D46 2.97855 0.00000 -0.00008 -0.00019 -0.00028 2.97827 D47 0.98072 0.00000 -0.00019 -0.00016 -0.00035 0.98037 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-5.219724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6875 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0656 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.552 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6283 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8569 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5313 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8298 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6691 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1585 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.7778 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.7934 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.1987 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5876 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6736 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5179 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.834 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8592 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1911 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3623 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6945 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6397 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.939 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4311 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6175 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0145 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8422 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.865 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0372 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.935 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0556 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0374 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.9223 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8651 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.25 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.133 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.4305 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.9583 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.7442 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0459 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.6921 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2795 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1139 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.1481 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.8803 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2096 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6628 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.6253 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2471 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4658 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6934 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2135 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1921 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6486 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4445 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1867 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9664 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6858 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.161 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6211 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -61.0418 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.625 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9661 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.8217 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6176 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8828 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6501 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8415 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6581 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 56.191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324909 -0.375306 0.119832 2 6 0 1.587628 -0.743503 0.579671 3 6 0 2.677541 0.144082 0.484567 4 6 0 2.479533 1.414443 -0.081618 5 6 0 1.201648 1.775481 -0.544528 6 6 0 0.129522 0.890813 -0.444527 7 1 0 -0.508353 -1.071820 0.197403 8 1 0 1.733746 -1.730650 1.015268 9 1 0 1.046747 2.758365 -0.989182 10 1 0 -0.854929 1.181770 -0.805803 11 8 0 4.779994 2.139472 0.445691 12 16 0 5.417216 0.582667 0.311977 13 8 0 5.517190 0.207451 -1.099628 14 6 0 3.576498 2.428794 -0.264614 15 1 0 3.833180 2.535317 -1.341273 16 1 0 3.294146 3.421582 0.146748 17 6 0 3.993066 -0.308607 1.019289 18 1 0 4.020155 -0.159400 2.118470 19 1 0 4.136380 -1.394544 0.851238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.808236 2.426835 1.404845 0.000000 5 C 2.415767 2.785334 2.428736 1.406280 0.000000 6 C 1.399905 2.417860 2.813046 2.434840 1.393590 7 H 1.088795 2.155703 3.422105 3.897027 3.403187 8 H 2.150252 1.088831 2.164951 3.413351 3.874150 9 H 3.401596 3.875169 3.415538 2.163949 1.089850 10 H 2.161782 3.404746 3.901307 3.420119 2.156448 11 O 5.126214 4.303568 2.898861 2.468976 3.730628 12 S 5.185192 4.061543 2.779921 3.078433 4.464013 13 O 5.365302 4.377878 3.252275 3.423526 4.625014 14 C 4.310871 3.838215 2.566964 1.505234 2.478928 15 H 4.786911 4.413977 3.222917 2.162279 2.852563 16 H 4.820109 4.521898 3.352064 2.178154 2.750647 17 C 3.777413 2.483653 1.490456 2.543949 3.818502 18 H 4.206663 2.937051 2.136435 3.113019 4.333509 19 H 4.012620 2.644569 2.151750 3.392016 4.539810 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402441 2.475877 0.000000 9 H 2.150745 4.300772 4.963974 0.000000 10 H 1.088264 2.491024 4.301130 2.477025 0.000000 11 O 4.896788 6.191983 4.958012 4.047101 5.851135 12 S 5.350417 6.153277 4.406132 5.052492 6.399074 13 O 5.470202 6.294918 4.747996 5.148225 6.452869 14 C 3.778810 5.399423 4.725971 2.652029 4.635246 15 H 4.150377 5.850459 5.306541 2.817433 4.908888 16 H 4.095027 5.886614 5.452950 2.604034 4.810295 17 C 4.302132 4.639048 2.669597 4.703304 5.390291 18 H 4.775870 5.003039 2.985556 5.197308 5.840938 19 H 4.791324 4.701617 2.431568 5.493599 5.856308 11 12 13 14 15 11 O 0.000000 12 S 1.687475 0.000000 13 O 2.581507 1.464040 0.000000 14 C 1.427110 2.669997 3.065599 0.000000 15 H 2.060678 3.009194 2.883269 1.111948 0.000000 16 H 1.985175 3.548826 4.101953 1.111112 1.813899 17 C 2.634646 1.822872 2.660654 3.052098 3.699421 18 H 2.942848 2.401220 3.568172 3.546078 4.389338 19 H 3.614965 2.416755 2.877308 4.022003 4.510304 16 17 18 19 16 H 0.000000 17 C 3.894114 0.000000 18 H 4.151893 1.109592 0.000000 19 H 4.939710 1.108170 1.773405 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 2.958287 -0.860111 0.128758 2 6 0 1.719085 -1.443537 -0.127121 3 6 0 0.559199 -0.652481 -0.243996 4 6 0 0.662680 0.741138 -0.100105 5 6 0 1.917702 1.319828 0.160013 6 6 0 3.059472 0.528730 0.272339 7 1 0 3.846462 -1.483402 0.218904 8 1 0 1.646521 -2.524557 -0.235214 9 1 0 1.999661 2.400221 0.277522 10 1 0 4.025332 0.988135 0.473289 11 8 0 -1.707412 1.098122 -0.692616 12 16 0 -2.201744 -0.385878 -0.059407 13 8 0 -2.225253 -0.317854 1.402863 14 6 0 -0.512613 1.678877 -0.171250 15 1 0 -0.744518 2.090199 0.835459 16 1 0 -0.330840 2.516372 -0.878449 17 6 0 -0.727491 -1.342908 -0.542659 18 1 0 -0.801177 -1.539340 -1.632237 19 1 0 -0.770137 -2.332938 -0.046612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489160 0.7369163 0.6156210 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092753 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142166 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572227 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784114 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019481 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844764 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119031 2 C -0.201294 3 C 0.103074 4 C -0.092753 5 C -0.142166 6 C -0.158014 7 H 0.145595 8 H 0.152066 9 H 0.147644 10 H 0.149182 11 O -0.572227 12 S 1.215886 13 O -0.691597 14 C -0.019481 15 H 0.147109 16 H 0.155236 17 C -0.606979 18 H 0.194845 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049228 3 C 0.103074 4 C -0.092753 5 C 0.005478 6 C -0.008832 11 O -0.572227 12 S 1.215886 13 O -0.691597 14 C 0.282864 17 C -0.219229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4423 Y= -0.9272 Z= -2.6643 Tot= 3.1683 N-N= 3.431235200491D+02 E-N=-6.145780686389D+02 KE=-3.440770746727D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|16-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.3249088636,-0.3753060523,0.119831759|C,1.587627 6664,-0.7435033192,0.5796710795|C,2.6775414885,0.1440821047,0.48456706 82|C,2.4795329515,1.4144426697,-0.0816177418|C,1.2016481401,1.77548057 5,-0.5445277346|C,0.1295215626,0.8908129317,-0.4445273819|H,-0.5083531 13,-1.0718198343,0.1974025651|H,1.7337460289,-1.7306495672,1.015267997 |H,1.0467469219,2.758365284,-0.9891816132|H,-0.8549287393,1.1817695422 ,-0.8058033233|O,4.7799938895,2.1394718188,0.4456914333|S,5.4172157431 ,0.5826666307,0.3119773036|O,5.5171895847,0.2074506442,-1.0996284067|C ,3.5764981993,2.4287941702,-0.2646138537|H,3.8331800198,2.5353166377,- 1.3412733764|H,3.294145854,3.4215822763,0.1467476254|C,3.9930655572,-0 .3086067181,1.0192892552|H,4.0201552263,-0.1594001306,2.1184702585|H,4 .1363804949,-1.3945438734,0.8512380869||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0780082|RMSD=5.520e-009|RMSF=2.498e-005|Dipole=-0.5965263,- 0.0791291,1.0916418|PG=C01 [X(C8H8O2S1)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:28:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3249088636,-0.3753060523,0.119831759 C,0,1.5876276664,-0.7435033192,0.5796710795 C,0,2.6775414885,0.1440821047,0.4845670682 C,0,2.4795329515,1.4144426697,-0.0816177418 C,0,1.2016481401,1.775480575,-0.5445277346 C,0,0.1295215626,0.8908129317,-0.4445273819 H,0,-0.508353113,-1.0718198343,0.1974025651 H,0,1.7337460289,-1.7306495672,1.015267997 H,0,1.0467469219,2.758365284,-0.9891816132 H,0,-0.8549287393,1.1817695422,-0.8058033233 O,0,4.7799938895,2.1394718188,0.4456914333 S,0,5.4172157431,0.5826666307,0.3119773036 O,0,5.5171895847,0.2074506442,-1.0996284067 C,0,3.5764981993,2.4287941702,-0.2646138537 H,0,3.8331800198,2.5353166377,-1.3412733764 H,0,3.294145854,3.4215822763,0.1467476254 C,0,3.9930655572,-0.3086067181,1.0192892552 H,0,4.0201552263,-0.1594001306,2.1184702585 H,0,4.1363804949,-1.3945438734,0.8512380869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6875 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0656 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.552 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6283 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.201 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8569 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9321 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5313 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7557 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8298 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6691 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1256 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1585 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.7778 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.7934 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.1987 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5876 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6736 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5179 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.834 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8592 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1911 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3623 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.6945 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6397 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.939 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4311 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6175 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0145 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8422 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.865 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0372 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0882 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.935 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7913 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0556 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0374 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.9223 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8651 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.25 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.133 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.4305 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.9583 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.7442 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 158.0459 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.6921 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2795 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1139 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.1481 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.8803 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2096 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6628 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.6253 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2471 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -13.4658 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6934 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2135 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 168.1921 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6486 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4445 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1867 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9664 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6858 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.161 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6211 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -61.0418 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 48.625 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -74.9661 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.8217 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 45.6176 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -75.8828 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 169.6501 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -67.8415 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 170.6581 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 56.191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324909 -0.375306 0.119832 2 6 0 1.587628 -0.743503 0.579671 3 6 0 2.677541 0.144082 0.484567 4 6 0 2.479533 1.414443 -0.081618 5 6 0 1.201648 1.775481 -0.544528 6 6 0 0.129522 0.890813 -0.444527 7 1 0 -0.508353 -1.071820 0.197403 8 1 0 1.733746 -1.730650 1.015268 9 1 0 1.046747 2.758365 -0.989182 10 1 0 -0.854929 1.181770 -0.805803 11 8 0 4.779994 2.139472 0.445691 12 16 0 5.417216 0.582667 0.311977 13 8 0 5.517190 0.207451 -1.099628 14 6 0 3.576498 2.428794 -0.264614 15 1 0 3.833180 2.535317 -1.341273 16 1 0 3.294146 3.421582 0.146748 17 6 0 3.993066 -0.308607 1.019289 18 1 0 4.020155 -0.159400 2.118470 19 1 0 4.136380 -1.394544 0.851238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436735 1.408817 0.000000 4 C 2.808236 2.426835 1.404845 0.000000 5 C 2.415767 2.785334 2.428736 1.406280 0.000000 6 C 1.399905 2.417860 2.813046 2.434840 1.393590 7 H 1.088795 2.155703 3.422105 3.897027 3.403187 8 H 2.150252 1.088831 2.164951 3.413351 3.874150 9 H 3.401596 3.875169 3.415538 2.163949 1.089850 10 H 2.161782 3.404746 3.901307 3.420119 2.156448 11 O 5.126214 4.303568 2.898861 2.468976 3.730628 12 S 5.185192 4.061543 2.779921 3.078433 4.464013 13 O 5.365302 4.377878 3.252275 3.423526 4.625014 14 C 4.310871 3.838215 2.566964 1.505234 2.478928 15 H 4.786911 4.413977 3.222917 2.162279 2.852563 16 H 4.820109 4.521898 3.352064 2.178154 2.750647 17 C 3.777413 2.483653 1.490456 2.543949 3.818502 18 H 4.206663 2.937051 2.136435 3.113019 4.333509 19 H 4.012620 2.644569 2.151750 3.392016 4.539810 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402441 2.475877 0.000000 9 H 2.150745 4.300772 4.963974 0.000000 10 H 1.088264 2.491024 4.301130 2.477025 0.000000 11 O 4.896788 6.191983 4.958012 4.047101 5.851135 12 S 5.350417 6.153277 4.406132 5.052492 6.399074 13 O 5.470202 6.294918 4.747996 5.148225 6.452869 14 C 3.778810 5.399423 4.725971 2.652029 4.635246 15 H 4.150377 5.850459 5.306541 2.817433 4.908888 16 H 4.095027 5.886614 5.452950 2.604034 4.810295 17 C 4.302132 4.639048 2.669597 4.703304 5.390291 18 H 4.775870 5.003039 2.985556 5.197308 5.840938 19 H 4.791324 4.701617 2.431568 5.493599 5.856308 11 12 13 14 15 11 O 0.000000 12 S 1.687475 0.000000 13 O 2.581507 1.464040 0.000000 14 C 1.427110 2.669997 3.065599 0.000000 15 H 2.060678 3.009194 2.883269 1.111948 0.000000 16 H 1.985175 3.548826 4.101953 1.111112 1.813899 17 C 2.634646 1.822872 2.660654 3.052098 3.699421 18 H 2.942848 2.401220 3.568172 3.546078 4.389338 19 H 3.614965 2.416755 2.877308 4.022003 4.510304 16 17 18 19 16 H 0.000000 17 C 3.894114 0.000000 18 H 4.151893 1.109592 0.000000 19 H 4.939710 1.108170 1.773405 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 2.958287 -0.860111 0.128758 2 6 0 1.719085 -1.443537 -0.127121 3 6 0 0.559199 -0.652481 -0.243996 4 6 0 0.662680 0.741138 -0.100105 5 6 0 1.917702 1.319828 0.160013 6 6 0 3.059472 0.528730 0.272339 7 1 0 3.846462 -1.483402 0.218904 8 1 0 1.646521 -2.524557 -0.235214 9 1 0 1.999661 2.400221 0.277522 10 1 0 4.025332 0.988135 0.473289 11 8 0 -1.707412 1.098122 -0.692616 12 16 0 -2.201744 -0.385878 -0.059407 13 8 0 -2.225253 -0.317854 1.402863 14 6 0 -0.512613 1.678877 -0.171250 15 1 0 -0.744518 2.090199 0.835459 16 1 0 -0.330840 2.516372 -0.878449 17 6 0 -0.727491 -1.342908 -0.542659 18 1 0 -0.801177 -1.539340 -1.632237 19 1 0 -0.770137 -2.332938 -0.046612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489160 0.7369163 0.6156210 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235200491 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Endo 2\lb3714_ex3_endo_product_pm6.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) = -0.780081786934E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16458 -1.10357 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092753 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142166 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572227 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784114 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019481 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844764 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805155 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119031 2 C -0.201294 3 C 0.103074 4 C -0.092753 5 C -0.142166 6 C -0.158014 7 H 0.145595 8 H 0.152066 9 H 0.147644 10 H 0.149182 11 O -0.572227 12 S 1.215886 13 O -0.691597 14 C -0.019481 15 H 0.147109 16 H 0.155236 17 C -0.606979 18 H 0.194845 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049228 3 C 0.103074 4 C -0.092753 5 C 0.005478 6 C -0.008832 11 O -0.572227 12 S 1.215886 13 O -0.691597 14 C 0.282864 17 C -0.219229 APT charges: 1 1 C -0.133480 2 C -0.242765 3 C 0.192384 4 C -0.109759 5 C -0.124424 6 C -0.241841 7 H 0.180702 8 H 0.178508 9 H 0.170479 10 H 0.188373 11 O -0.781052 12 S 1.564295 13 O -0.775173 14 C 0.083814 15 H 0.113397 16 H 0.131761 17 C -0.813885 18 H 0.200806 19 H 0.217876 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047222 2 C -0.064258 3 C 0.192384 4 C -0.109759 5 C 0.046055 6 C -0.053467 11 O -0.781052 12 S 1.564295 13 O -0.775173 14 C 0.328972 17 C -0.395203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4423 Y= -0.9272 Z= -2.6643 Tot= 3.1683 N-N= 3.431235200491D+02 E-N=-6.145780686455D+02 KE=-3.440770746685D+01 Exact polarizability: 119.842 -0.606 102.520 1.172 0.692 50.097 Approx polarizability: 87.922 0.830 93.836 2.989 0.627 44.301 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5377 -0.1129 -0.0862 0.9877 1.1461 2.8657 Low frequencies --- 28.0360 97.3021 141.4324 Diagonal vibrational polarizability: 183.3808231 48.6304875 58.5547480 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0354 97.3020 141.4324 Red. masses -- 4.1174 5.3544 2.9740 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.6991 9.0406 11.4338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 12 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 16 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5639 254.8595 294.4359 Red. masses -- 3.1007 3.3825 7.3314 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3679 3.3197 19.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9996 393.0377 410.0848 Red. masses -- 5.8886 9.0080 2.4849 Frc consts -- 0.3987 0.8199 0.2462 IR Inten -- 20.3609 26.3198 12.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 11 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 12 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 13 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.02 0.00 15 1 -0.04 0.27 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 16 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0807 454.8350 568.7206 Red. masses -- 6.2519 2.6999 6.2564 Frc consts -- 0.7037 0.3291 1.1923 IR Inten -- 21.6884 1.4217 1.5897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 11 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 12 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 13 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 15 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 16 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8566 639.2051 663.1318 Red. masses -- 6.2072 3.4250 5.8136 Frc consts -- 1.3781 0.8245 1.5062 IR Inten -- 36.0222 26.3754 68.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 10 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 11 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 12 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 13 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 15 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 17 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.11 0.20 16 17 18 A A A Frequencies -- 747.0141 792.7582 828.0697 Red. masses -- 4.9328 1.2669 4.6031 Frc consts -- 1.6218 0.4691 1.8597 IR Inten -- 22.7615 47.7744 13.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 16 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8647 873.4613 897.5158 Red. masses -- 1.9680 2.7181 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3180 16.6406 10.1592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.06 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 1 -0.16 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 10 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 11 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 12 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 16 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.01 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8703 971.1858 984.4335 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7467 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 15 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 16 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 17 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0280 1070.2366 1092.8862 Red. masses -- 2.3515 5.3017 1.7019 Frc consts -- 1.5509 3.5779 1.1977 IR Inten -- 96.2256 123.8883 39.5328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 12 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 16 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 17 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 18 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 19 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6239 1151.5128 1155.3830 Red. masses -- 5.7573 1.2212 1.3544 Frc consts -- 4.2143 0.9541 1.0652 IR Inten -- 37.0748 4.8360 4.0773 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 0.05 0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 0.09 0.06 0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.08 0.05 0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 -0.07 0.01 0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 0.07 0.07 0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 8 0.28 0.18 0.09 0.01 0.00 0.05 0.01 0.01 -0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 15 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 16 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.5002 1204.4501 1234.9951 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2291 39.4313 44.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.27 0.01 -0.04 10 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 11 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 16 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7029 1245.3291 1275.7699 Red. masses -- 1.1665 1.2191 1.4384 Frc consts -- 1.0614 1.1140 1.3793 IR Inten -- 19.1054 4.0970 45.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 16 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1388 1304.3065 1347.7543 Red. masses -- 2.0710 1.3131 4.2123 Frc consts -- 2.0058 1.3162 4.5081 IR Inten -- 32.6768 16.5598 1.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.15 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.9045 1535.4654 1645.0343 Red. masses -- 4.6876 4.9084 10.4016 Frc consts -- 6.0325 6.8183 16.5845 IR Inten -- 18.4566 35.5819 0.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.41 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.17 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 15 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 16 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5891 2647.8543 2663.4675 Red. masses -- 10.6806 1.0840 1.0861 Frc consts -- 17.0821 4.4779 4.5395 IR Inten -- 16.6776 51.2350 102.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.35 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5584 2732.0843 2747.7483 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7578 IR Inten -- 65.5839 102.8483 26.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.62 0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 16 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4815 2757.7666 2767.2954 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0297 205.8691 130.6680 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -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 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 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 -- 839.837962449.044912931.57829 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14892 0.73692 0.61562 Zero-point vibrational energy 355785.1 (Joules/Mol) 85.03468 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 140.00 203.49 324.54 366.69 (Kelvin) 423.63 487.74 565.49 590.02 628.86 654.41 818.26 883.20 919.67 954.10 1074.79 1140.60 1191.41 1229.96 1256.71 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.69 1656.77 1662.34 1672.58 1732.93 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.37 2209.19 2366.83 2370.51 3809.67 3832.13 3901.32 3930.86 3953.39 3960.20 3967.81 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136600D-45 -45.864549 -105.607027 Total V=0 0.292568D+17 16.466227 37.914889 Vib (Bot) 0.181528D-59 -59.741056 -137.558866 Vib (Bot) 1 0.738592D+01 0.868405 1.999575 Vib (Bot) 2 0.211027D+01 0.324338 0.746815 Vib (Bot) 3 0.143713D+01 0.157496 0.362648 Vib (Bot) 4 0.874863D+00 -0.058060 -0.133688 Vib (Bot) 5 0.764024D+00 -0.116893 -0.269156 Vib (Bot) 6 0.647910D+00 -0.188485 -0.434003 Vib (Bot) 7 0.548090D+00 -0.261148 -0.601316 Vib (Bot) 8 0.455783D+00 -0.341242 -0.785738 Vib (Bot) 9 0.431401D+00 -0.365119 -0.840717 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375549D+00 -0.425334 -0.979367 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305788 Vib (Bot) 13 0.239776D+00 -0.620195 -1.428051 Vib (V=0) 0.388794D+03 2.589719 5.963049 Vib (V=0) 1 0.790282D+01 0.897782 2.067220 Vib (V=0) 2 0.266869D+01 0.426299 0.981589 Vib (V=0) 3 0.202163D+01 0.305701 0.703902 Vib (V=0) 4 0.150766D+01 0.178304 0.410561 Vib (V=0) 5 0.141309D+01 0.150170 0.345778 Vib (V=0) 6 0.131841D+01 0.120049 0.276423 Vib (V=0) 7 0.124189D+01 0.094084 0.216636 Vib (V=0) 8 0.117656D+01 0.070615 0.162598 Vib (V=0) 9 0.116038D+01 0.064602 0.148751 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118076 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035830 -0.000041072 0.000031690 2 6 -0.000072042 -0.000013176 -0.000011119 3 6 0.000023794 0.000038344 -0.000016544 4 6 0.000032218 -0.000048998 0.000020726 5 6 -0.000057126 0.000007425 -0.000008921 6 6 0.000020429 0.000055069 -0.000021189 7 1 -0.000005975 0.000003224 -0.000005939 8 1 0.000011758 -0.000002616 -0.000004716 9 1 0.000006822 -0.000002427 0.000005190 10 1 -0.000003139 -0.000006560 0.000006324 11 8 0.000033820 -0.000049497 -0.000019576 12 16 -0.000000427 0.000040388 -0.000029416 13 8 -0.000004167 0.000013377 0.000040569 14 6 -0.000008867 0.000040728 -0.000013104 15 1 -0.000000374 -0.000015427 0.000010069 16 1 -0.000001841 -0.000017414 0.000002314 17 6 -0.000017705 -0.000012709 0.000024570 18 1 -0.000003920 0.000006859 -0.000006344 19 1 0.000010912 0.000004481 -0.000004583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072042 RMS 0.000024983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052012 RMS 0.000011945 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24996 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48193 0.49691 0.52486 0.53149 0.53978 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 69.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072792 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65477 -0.00003 0.00000 -0.00019 -0.00019 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84448 0.00000 0.00000 0.00003 0.00003 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18887 -0.00005 0.00000 -0.00039 -0.00039 3.18848 R14 2.69685 0.00001 0.00000 0.00006 0.00006 2.69690 R15 2.76663 -0.00004 0.00000 -0.00010 -0.00010 2.76654 R16 3.44473 0.00002 0.00000 0.00017 0.00017 3.44490 R17 2.10128 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R18 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 2.09683 -0.00001 0.00000 -0.00003 -0.00003 2.09679 R20 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00017 -0.00017 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05699 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00009 -0.00009 2.14548 A10 2.08621 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15994 0.00001 0.00000 0.00012 0.00012 2.16006 A12 2.03667 -0.00001 0.00000 -0.00016 -0.00016 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 2.05561 0.00001 0.00000 0.00042 0.00042 2.05603 A20 1.91626 0.00000 0.00000 0.00013 0.00013 1.91639 A21 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A22 1.87776 -0.00001 0.00000 -0.00009 -0.00009 1.87767 A23 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A24 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A25 1.95187 0.00000 0.00000 -0.00004 -0.00004 1.95183 A26 1.88250 0.00000 0.00000 -0.00016 -0.00016 1.88234 A27 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A28 1.90873 0.00001 0.00000 0.00024 0.00024 1.90897 A29 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A30 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A31 1.93625 0.00001 0.00000 0.00020 0.00020 1.93645 A32 1.87503 0.00000 0.00000 0.00001 0.00001 1.87503 A33 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A34 1.85338 0.00000 0.00000 0.00013 0.00013 1.85352 D1 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00024 D2 -3.13884 0.00000 0.00000 0.00007 0.00007 -3.13877 D3 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D5 0.00154 0.00000 0.00000 0.00032 0.00032 0.00185 D6 3.14046 0.00000 0.00000 0.00032 0.00032 3.14078 D7 -3.13795 0.00000 0.00000 0.00033 0.00033 -3.13762 D8 0.00097 0.00000 0.00000 0.00034 0.00034 0.00131 D9 0.00065 -0.00001 0.00000 -0.00052 -0.00052 0.00014 D10 3.12278 -0.00001 0.00000 -0.00083 -0.00083 3.12195 D11 3.13924 -0.00001 0.00000 -0.00057 -0.00057 3.13867 D12 -0.02182 -0.00001 0.00000 -0.00088 -0.00088 -0.02270 D13 -0.00232 0.00001 0.00000 0.00068 0.00068 -0.00164 D14 -3.11420 0.00001 0.00000 0.00080 0.00080 -3.11340 D15 -3.12341 0.00001 0.00000 0.00101 0.00101 -3.12240 D16 0.04789 0.00001 0.00000 0.00113 0.00113 0.04902 D17 2.75842 0.00000 0.00000 -0.00088 -0.00088 2.75754 D18 -1.42580 0.00000 0.00000 -0.00100 -0.00100 -1.42680 D19 0.61574 0.00001 0.00000 -0.00077 -0.00077 0.61497 D20 -0.40341 0.00000 0.00000 -0.00121 -0.00121 -0.40462 D21 1.69555 0.00000 0.00000 -0.00133 -0.00133 1.69423 D22 -2.54609 0.00000 0.00000 -0.00110 -0.00110 -2.54719 D23 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13571 0.00000 0.00000 -0.00035 -0.00035 -3.13606 D25 3.11760 0.00000 0.00000 -0.00046 -0.00046 3.11714 D26 -0.02177 0.00000 0.00000 -0.00046 -0.00046 -0.02222 D27 -0.23502 0.00000 0.00000 0.00019 0.00019 -0.23484 D28 1.89706 -0.00001 0.00000 -0.00004 -0.00004 1.89702 D29 -2.25520 0.00000 0.00000 0.00013 0.00013 -2.25507 D30 2.93551 0.00000 0.00000 0.00030 0.00030 2.93580 D31 -1.21560 -0.00001 0.00000 0.00007 0.00007 -1.21553 D32 0.91533 0.00000 0.00000 0.00024 0.00024 0.91557 D33 -0.00326 0.00000 0.00000 -0.00014 -0.00014 -0.00340 D34 3.14101 0.00000 0.00000 -0.00015 -0.00015 3.14086 D35 3.13611 0.00000 0.00000 -0.00015 -0.00015 3.13596 D36 -0.00281 0.00000 0.00000 -0.00016 -0.00016 -0.00297 D37 0.88351 0.00001 0.00000 0.00085 0.00085 0.88435 D38 -1.06538 0.00001 0.00000 0.00084 0.00084 -1.06454 D39 0.84867 -0.00001 0.00000 -0.00110 -0.00110 0.84757 D40 -1.30840 0.00000 0.00000 -0.00087 -0.00087 -1.30928 D41 2.96395 -0.00001 0.00000 -0.00107 -0.00107 2.96287 D42 0.79618 0.00000 0.00000 0.00029 0.00029 0.79647 D43 -1.32440 0.00000 0.00000 0.00046 0.00046 -1.32395 D44 2.96095 0.00000 0.00000 0.00037 0.00037 2.96132 D45 -1.18406 0.00000 0.00000 0.00011 0.00011 -1.18395 D46 2.97855 0.00000 0.00000 0.00028 0.00028 2.97883 D47 0.98072 0.00000 0.00000 0.00019 0.00019 0.98091 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-9.221224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|LB3714|16-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.3249088636,-0.3753060523,0.119831759|C,1.5 876276664,-0.7435033192,0.5796710795|C,2.6775414885,0.1440821047,0.484 5670682|C,2.4795329515,1.4144426697,-0.0816177418|C,1.2016481401,1.775 480575,-0.5445277346|C,0.1295215626,0.8908129317,-0.4445273819|H,-0.50 8353113,-1.0718198343,0.1974025651|H,1.7337460289,-1.7306495672,1.0152 67997|H,1.0467469219,2.758365284,-0.9891816132|H,-0.8549287393,1.18176 95422,-0.8058033233|O,4.7799938895,2.1394718188,0.4456914333|S,5.41721 57431,0.5826666307,0.3119773036|O,5.5171895847,0.2074506442,-1.0996284 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:28:22 2017.