Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8888. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder 2_exoproduct.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; -------------- DA2_exoproduct -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67773 1.24081 -0.7096 C -0.41976 -0.1662 1.23567 C 0.46047 1.98055 0.59376 C -0.11903 1.25793 1.56571 C 0.80166 -0.8454 0.66435 C 1.43522 -0.05227 -0.41856 O -0.62931 0.89667 -1.21881 S -1.60179 -0.08339 -0.22354 O -1.71468 -1.43526 -0.7528 C 2.53537 -0.39465 -1.08971 H 2.96261 0.20393 -1.88204 H 3.08638 -1.30726 -0.90418 C 1.22425 -2.03962 1.08727 H 2.08065 -2.54998 0.67003 H 0.73699 -2.60389 1.86865 H 1.11525 1.85354 -1.52306 H 0.75074 3.01803 0.66202 H -0.37336 1.62769 2.5515 H -0.87956 -0.73137 2.06575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.5266 estimate D2E/DX2 ! ! R3 R(1,7) 1.4443 estimate D2E/DX2 ! ! R4 R(1,16) 1.1084 estimate D2E/DX2 ! ! R5 R(2,4) 1.4925 estimate D2E/DX2 ! ! R6 R(2,5) 1.5098 estimate D2E/DX2 ! ! R7 R(2,8) 1.8797 estimate D2E/DX2 ! ! R8 R(2,19) 1.1045 estimate D2E/DX2 ! ! R9 R(3,4) 1.3426 estimate D2E/DX2 ! ! R10 R(3,17) 1.0795 estimate D2E/DX2 ! ! R11 R(4,18) 1.0831 estimate D2E/DX2 ! ! R12 R(5,6) 1.4843 estimate D2E/DX2 ! ! R13 R(5,13) 1.3355 estimate D2E/DX2 ! ! R14 R(6,10) 1.3334 estimate D2E/DX2 ! ! R15 R(7,8) 1.702 estimate D2E/DX2 ! ! R16 R(8,9) 1.4562 estimate D2E/DX2 ! ! R17 R(10,11) 1.081 estimate D2E/DX2 ! ! R18 R(10,12) 1.0821 estimate D2E/DX2 ! ! R19 R(13,14) 1.0807 estimate D2E/DX2 ! ! R20 R(13,15) 1.08 estimate D2E/DX2 ! ! A1 A(3,1,6) 108.7157 estimate D2E/DX2 ! ! A2 A(3,1,7) 106.8581 estimate D2E/DX2 ! ! A3 A(3,1,16) 114.7237 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.3259 estimate D2E/DX2 ! ! A5 A(6,1,16) 114.3487 estimate D2E/DX2 ! ! A6 A(7,1,16) 103.3079 estimate D2E/DX2 ! ! A7 A(4,2,5) 110.4823 estimate D2E/DX2 ! ! A8 A(4,2,8) 104.8527 estimate D2E/DX2 ! ! A9 A(4,2,19) 113.9521 estimate D2E/DX2 ! ! A10 A(5,2,8) 103.5784 estimate D2E/DX2 ! ! A11 A(5,2,19) 113.0155 estimate D2E/DX2 ! ! A12 A(8,2,19) 110.1319 estimate D2E/DX2 ! ! A13 A(1,3,4) 114.9648 estimate D2E/DX2 ! ! A14 A(1,3,17) 119.0346 estimate D2E/DX2 ! ! A15 A(4,3,17) 125.9838 estimate D2E/DX2 ! ! A16 A(2,4,3) 116.133 estimate D2E/DX2 ! ! A17 A(2,4,18) 118.6652 estimate D2E/DX2 ! ! A18 A(3,4,18) 125.2012 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.396 estimate D2E/DX2 ! ! A20 A(2,5,13) 122.5753 estimate D2E/DX2 ! ! A21 A(6,5,13) 125.0144 estimate D2E/DX2 ! ! A22 A(1,6,5) 112.3272 estimate D2E/DX2 ! ! A23 A(1,6,10) 122.0675 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.6048 estimate D2E/DX2 ! ! A25 A(1,7,8) 116.6222 estimate D2E/DX2 ! ! A26 A(2,8,7) 96.8931 estimate D2E/DX2 ! ! A27 A(2,8,9) 106.8581 estimate D2E/DX2 ! ! A28 A(7,8,9) 111.4902 estimate D2E/DX2 ! ! A29 A(6,10,11) 123.5608 estimate D2E/DX2 ! ! A30 A(6,10,12) 123.3935 estimate D2E/DX2 ! ! A31 A(11,10,12) 113.0422 estimate D2E/DX2 ! ! A32 A(5,13,14) 123.419 estimate D2E/DX2 ! ! A33 A(5,13,15) 123.611 estimate D2E/DX2 ! ! A34 A(14,13,15) 112.9617 estimate D2E/DX2 ! ! D1 D(6,1,3,4) -53.1322 estimate D2E/DX2 ! ! D2 D(6,1,3,17) 128.2667 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 63.5822 estimate D2E/DX2 ! ! D4 D(7,1,3,17) -115.0189 estimate D2E/DX2 ! ! D5 D(16,1,3,4) 177.4307 estimate D2E/DX2 ! ! D6 D(16,1,3,17) -1.1704 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 51.11 estimate D2E/DX2 ! ! D8 D(3,1,6,10) -129.143 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -64.6603 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 115.0867 estimate D2E/DX2 ! ! D11 D(16,1,6,5) -179.2456 estimate D2E/DX2 ! ! D12 D(16,1,6,10) 0.5015 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -59.523 estimate D2E/DX2 ! ! D14 D(6,1,7,8) 57.4494 estimate D2E/DX2 ! ! D15 D(16,1,7,8) 179.0939 estimate D2E/DX2 ! ! D16 D(5,2,4,3) 50.4868 estimate D2E/DX2 ! ! D17 D(5,2,4,18) -129.2501 estimate D2E/DX2 ! ! D18 D(8,2,4,3) -60.5116 estimate D2E/DX2 ! ! D19 D(8,2,4,18) 119.7515 estimate D2E/DX2 ! ! D20 D(19,2,4,3) 178.995 estimate D2E/DX2 ! ! D21 D(19,2,4,18) -0.7419 estimate D2E/DX2 ! ! D22 D(4,2,5,6) -49.0314 estimate D2E/DX2 ! ! D23 D(4,2,5,13) 132.2782 estimate D2E/DX2 ! ! D24 D(8,2,5,6) 62.7903 estimate D2E/DX2 ! ! D25 D(8,2,5,13) -115.9001 estimate D2E/DX2 ! ! D26 D(19,2,5,6) -178.0464 estimate D2E/DX2 ! ! D27 D(19,2,5,13) 3.2632 estimate D2E/DX2 ! ! D28 D(4,2,8,7) 53.852 estimate D2E/DX2 ! ! D29 D(4,2,8,9) 168.8264 estimate D2E/DX2 ! ! D30 D(5,2,8,7) -62.0272 estimate D2E/DX2 ! ! D31 D(5,2,8,9) 52.9472 estimate D2E/DX2 ! ! D32 D(19,2,8,7) 176.846 estimate D2E/DX2 ! ! D33 D(19,2,8,9) -68.1796 estimate D2E/DX2 ! ! D34 D(1,3,4,2) 1.9065 estimate D2E/DX2 ! ! D35 D(1,3,4,18) -178.376 estimate D2E/DX2 ! ! D36 D(17,3,4,2) -179.605 estimate D2E/DX2 ! ! D37 D(17,3,4,18) 0.1125 estimate D2E/DX2 ! ! D38 D(2,5,6,1) -1.2785 estimate D2E/DX2 ! ! D39 D(2,5,6,10) 178.9851 estimate D2E/DX2 ! ! D40 D(13,5,6,1) 177.3739 estimate D2E/DX2 ! ! D41 D(13,5,6,10) -2.3624 estimate D2E/DX2 ! ! D42 D(2,5,13,14) 178.3028 estimate D2E/DX2 ! ! D43 D(2,5,13,15) -0.575 estimate D2E/DX2 ! ! D44 D(6,5,13,14) -0.2187 estimate D2E/DX2 ! ! D45 D(6,5,13,15) -179.0965 estimate D2E/DX2 ! ! D46 D(1,6,10,11) -0.4549 estimate D2E/DX2 ! ! D47 D(1,6,10,12) -179.7335 estimate D2E/DX2 ! ! D48 D(5,6,10,11) 179.2573 estimate D2E/DX2 ! ! D49 D(5,6,10,12) -0.0213 estimate D2E/DX2 ! ! D50 D(1,7,8,2) 3.3186 estimate D2E/DX2 ! ! D51 D(1,7,8,9) -107.876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677729 1.240807 -0.709603 2 6 0 -0.419764 -0.166197 1.235674 3 6 0 0.460471 1.980554 0.593764 4 6 0 -0.119033 1.257925 1.565706 5 6 0 0.801656 -0.845397 0.664347 6 6 0 1.435220 -0.052271 -0.418564 7 8 0 -0.629313 0.896672 -1.218808 8 16 0 -1.601793 -0.083388 -0.223539 9 8 0 -1.714680 -1.435262 -0.752800 10 6 0 2.535367 -0.394645 -1.089713 11 1 0 2.962611 0.203929 -1.882038 12 1 0 3.086380 -1.307258 -0.904179 13 6 0 1.224250 -2.039616 1.087271 14 1 0 2.080646 -2.549976 0.670027 15 1 0 0.736987 -2.603888 1.868653 16 1 0 1.115246 1.853536 -1.523055 17 1 0 0.750739 3.018034 0.662024 18 1 0 -0.373357 1.627688 2.551497 19 1 0 -0.879564 -0.731372 2.065745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639745 0.000000 3 C 1.514329 2.407364 0.000000 4 C 2.410841 1.492476 1.342642 0.000000 5 C 2.501068 1.509832 2.847348 2.466593 0.000000 6 C 1.526613 2.488061 2.471299 2.840712 1.484301 7 O 1.444326 2.682924 2.376520 2.853841 2.937473 8 S 2.680666 1.879721 3.029979 2.683113 2.673119 9 O 3.589823 2.690978 4.267589 3.895487 2.947574 10 C 2.503998 3.767282 3.575033 4.102204 2.507121 11 H 2.769550 4.614930 3.942930 4.742824 3.500698 12 H 3.511708 4.263102 4.466424 4.791155 2.809547 13 C 3.780029 2.496899 4.121732 3.592643 1.335518 14 H 4.271018 3.500630 4.812119 4.487866 2.131065 15 H 4.629535 2.771475 4.766436 3.967133 2.132329 16 H 1.108405 3.747821 2.219411 3.379148 3.488167 17 H 2.246158 3.440709 1.079481 2.161279 3.863767 18 H 3.448077 2.225212 2.156966 1.083139 3.325378 19 H 3.743956 1.104471 3.364070 2.187635 2.191670 6 7 8 9 10 6 C 0.000000 7 O 2.408979 0.000000 8 S 3.043428 1.701997 0.000000 9 O 3.456334 2.614020 1.456168 0.000000 10 C 1.333411 3.420433 4.238305 4.388541 0.000000 11 H 2.130802 3.717753 4.864869 5.083225 1.081021 12 H 2.130057 4.331590 4.892862 4.805151 1.082082 13 C 2.502316 4.168391 3.678528 3.519718 3.027246 14 H 2.800024 4.773988 4.521380 4.203751 2.819381 15 H 3.497090 4.863446 4.024932 3.774702 4.106928 16 H 2.225845 2.012869 3.580882 4.406582 2.694225 17 H 3.326102 3.153133 3.992173 5.283168 4.230822 18 H 3.861926 3.849039 3.483915 4.700977 5.080248 19 H 3.462830 3.674431 2.486427 3.022760 4.661765 11 12 13 14 15 11 H 0.000000 12 H 1.804221 0.000000 13 C 4.107577 2.823074 0.000000 14 H 3.856798 2.243652 1.080728 0.000000 15 H 5.186995 3.858691 1.079993 1.801397 0.000000 16 H 2.502565 3.776109 4.688530 5.013235 5.613857 17 H 4.391334 5.159105 5.097536 5.724636 5.749970 18 H 5.728176 5.703103 4.259745 5.197589 4.427796 19 H 5.587673 4.988066 2.663634 3.744088 2.481612 16 17 18 19 16 H 0.000000 17 H 2.502697 0.000000 18 H 4.343837 2.601300 0.000000 19 H 4.851855 4.322773 2.461171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485659 -1.394091 -0.537751 2 6 0 0.470686 0.379370 1.167680 3 6 0 -0.160713 -1.921090 0.844231 4 6 0 0.345728 -1.012102 1.692728 5 6 0 -0.831796 0.830525 0.551570 6 6 0 -1.385460 -0.169039 -0.395783 7 8 0 0.762879 -0.974298 -1.130208 8 16 0 1.629504 0.236270 -0.305417 9 8 0 1.573132 1.508172 -1.012178 10 6 0 -2.529462 -0.048957 -1.070189 11 1 0 -2.896348 -0.794120 -1.762095 12 1 0 -3.181130 0.811079 -0.989147 13 6 0 -1.385202 2.014514 0.826379 14 1 0 -2.302744 2.362189 0.373376 15 1 0 -0.954861 2.731324 1.510029 16 1 0 -0.861430 -2.157217 -1.248381 17 1 0 -0.325319 -2.966213 1.058479 18 1 0 0.658466 -1.213636 2.709963 19 1 0 0.874473 1.100497 1.900339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576637 1.1251755 0.9671904 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8824701338 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) = -0.323428650399E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413734 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250494 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095523 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.914722 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045760 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.572439 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.822886 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.652834 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.313019 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843089 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839247 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.357928 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837329 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851041 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850358 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 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.821063 Mulliken charges: 1 1 C 0.156447 2 C -0.413734 3 C -0.250494 4 C -0.095523 5 C 0.085278 6 C -0.045760 7 O -0.572439 8 S 1.177114 9 O -0.652834 10 C -0.313019 11 H 0.156911 12 H 0.160753 13 C -0.357928 14 H 0.162671 15 H 0.160806 16 H 0.148959 17 H 0.164212 18 H 0.149642 19 H 0.178937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305406 2 C -0.234796 3 C -0.086282 4 C 0.054119 5 C 0.085278 6 C -0.045760 7 O -0.572439 8 S 1.177114 9 O -0.652834 10 C 0.004645 13 C -0.034452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7530 Y= -1.5057 Z= 3.4679 Tot= 3.8550 N-N= 3.528824701338D+02 E-N=-6.338396775410D+02 KE=-3.453724931568D+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 -0.000048877 -0.000050946 -0.000032847 2 6 -0.000001080 -0.000054189 -0.000031031 3 6 0.000051561 -0.000073722 -0.000034596 4 6 0.000049673 -0.000064684 -0.000013244 5 6 0.000095430 -0.000228244 0.000067399 6 6 0.000091038 -0.000108972 -0.000090659 7 8 -0.000066065 0.000058973 0.000045716 8 16 -0.000145960 -0.000099114 0.000004807 9 8 -0.000087261 0.000265943 -0.000147615 10 6 -0.000051717 0.000031276 0.000110451 11 1 -0.000001605 0.000000334 0.000010674 12 1 -0.000023655 0.000040515 0.000010052 13 6 0.000103883 0.000252444 0.000108947 14 1 -0.000000057 0.000034498 0.000021704 15 1 0.000026135 0.000043868 -0.000007567 16 1 -0.000009786 -0.000010420 -0.000000018 17 1 0.000006605 -0.000019185 -0.000004753 18 1 0.000012048 -0.000014124 -0.000012985 19 1 -0.000000308 -0.000004251 -0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265943 RMS 0.000080742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340002 RMS 0.000101033 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33192 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.71711396D-05 EMin= 8.59053065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606904 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R2 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R3 2.72938 0.00002 0.00000 -0.00013 -0.00013 2.72925 R4 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R5 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R6 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R7 3.55216 0.00027 0.00000 0.00136 0.00136 3.55352 R8 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 R9 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R10 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R11 2.04684 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R12 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R13 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R14 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R15 3.21631 -0.00001 0.00000 -0.00034 -0.00034 3.21597 R16 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R17 2.04283 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R20 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 A1 1.89745 -0.00014 0.00000 -0.00074 -0.00074 1.89670 A2 1.86503 -0.00012 0.00000 -0.00037 -0.00037 1.86465 A3 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00229 A4 1.89064 0.00027 0.00000 0.00153 0.00153 1.89217 A5 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99569 A6 1.80306 -0.00003 0.00000 -0.00017 -0.00017 1.80289 A7 1.92828 -0.00017 0.00000 -0.00228 -0.00228 1.92600 A8 1.83002 -0.00013 0.00000 -0.00086 -0.00086 1.82917 A9 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98858 A10 1.80778 0.00030 0.00000 0.00347 0.00347 1.81125 A11 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A12 1.92216 0.00002 0.00000 0.00031 0.00031 1.92248 A13 2.00651 0.00002 0.00000 0.00012 0.00011 2.00663 A14 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A15 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A16 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A17 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A18 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A19 1.96168 -0.00001 0.00000 -0.00007 -0.00008 1.96161 A20 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A21 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18188 A22 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A23 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A24 2.19222 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A25 2.03544 0.00006 0.00000 -0.00009 -0.00009 2.03535 A26 1.69110 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A27 1.86503 0.00034 0.00000 0.00240 0.00240 1.86743 A28 1.94587 -0.00015 0.00000 -0.00083 -0.00083 1.94504 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A30 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A33 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A34 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 D1 -0.92733 -0.00011 0.00000 -0.00136 -0.00136 -0.92869 D2 2.23868 -0.00010 0.00000 -0.00078 -0.00078 2.23790 D3 1.10972 0.00008 0.00000 -0.00015 -0.00015 1.10957 D4 -2.00746 0.00009 0.00000 0.00044 0.00044 -2.00702 D5 3.09675 -0.00001 0.00000 -0.00060 -0.00060 3.09615 D6 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D7 0.89204 0.00004 0.00000 -0.00272 -0.00272 0.88932 D8 -2.25397 0.00008 0.00000 0.00306 0.00306 -2.25091 D9 -1.12854 0.00011 0.00000 -0.00271 -0.00271 -1.13124 D10 2.00864 0.00015 0.00000 0.00308 0.00308 2.01172 D11 -3.12843 -0.00004 0.00000 -0.00345 -0.00345 -3.13187 D12 0.00875 0.00000 0.00000 0.00234 0.00234 0.01109 D13 -1.03887 -0.00006 0.00000 -0.00076 -0.00076 -1.03963 D14 1.00268 -0.00014 0.00000 -0.00104 -0.00105 1.00164 D15 3.12578 -0.00002 0.00000 -0.00048 -0.00049 3.12529 D16 0.88116 0.00012 0.00000 0.00146 0.00146 0.88262 D17 -2.25584 0.00013 0.00000 0.00244 0.00244 -2.25340 D18 -1.05613 -0.00008 0.00000 -0.00112 -0.00112 -1.05725 D19 2.09006 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D20 3.12405 -0.00003 0.00000 -0.00079 -0.00079 3.12327 D21 -0.01295 -0.00003 0.00000 0.00019 0.00019 -0.01276 D22 -0.85576 -0.00014 0.00000 -0.00538 -0.00538 -0.86114 D23 2.30869 -0.00017 0.00000 -0.01272 -0.01271 2.29598 D24 1.09590 -0.00021 0.00000 -0.00556 -0.00557 1.09033 D25 -2.02284 -0.00024 0.00000 -0.01290 -0.01290 -2.03574 D26 -3.10750 -0.00002 0.00000 -0.00306 -0.00306 -3.11055 D27 0.05695 -0.00006 0.00000 -0.01039 -0.01039 0.04656 D28 0.93989 0.00003 0.00000 0.00015 0.00015 0.94005 D29 2.94658 -0.00007 0.00000 -0.00009 -0.00009 2.94648 D30 -1.08258 0.00014 0.00000 0.00159 0.00159 -1.08099 D31 0.92410 0.00005 0.00000 0.00134 0.00134 0.92545 D32 3.08655 0.00000 0.00000 -0.00051 -0.00051 3.08604 D33 -1.18996 -0.00010 0.00000 -0.00075 -0.00075 -1.19071 D34 0.03328 0.00002 0.00000 0.00141 0.00141 0.03469 D35 -3.11325 0.00001 0.00000 0.00036 0.00036 -3.11288 D36 -3.13470 0.00001 0.00000 0.00078 0.00078 -3.13392 D37 0.00196 0.00000 0.00000 -0.00027 -0.00027 0.00169 D38 -0.02231 0.00008 0.00000 0.00560 0.00560 -0.01671 D39 3.12388 0.00003 0.00000 -0.00042 -0.00042 3.12346 D40 3.09576 0.00011 0.00000 0.01316 0.01315 3.10891 D41 -0.04123 0.00007 0.00000 0.00713 0.00713 -0.03410 D42 3.11197 0.00005 0.00000 0.00500 0.00500 3.11697 D43 -0.01004 0.00000 0.00000 0.00329 0.00329 -0.00674 D44 -0.00382 0.00001 0.00000 -0.00328 -0.00328 -0.00710 D45 -3.12582 -0.00005 0.00000 -0.00499 -0.00499 -3.13081 D46 -0.00794 -0.00002 0.00000 -0.00311 -0.00311 -0.01105 D47 -3.13694 -0.00004 0.00000 -0.00366 -0.00366 -3.14060 D48 3.12863 0.00003 0.00000 0.00347 0.00347 3.13210 D49 -0.00037 0.00001 0.00000 0.00292 0.00292 0.00255 D50 0.05792 0.00001 0.00000 0.00065 0.00065 0.05857 D51 -1.88279 -0.00029 0.00000 -0.00178 -0.00178 -1.88457 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018533 0.001800 NO RMS Displacement 0.006068 0.001200 NO Predicted change in Energy=-8.595558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677046 1.240141 -0.710168 2 6 0 -0.422493 -0.168904 1.232368 3 6 0 0.462518 1.977063 0.595180 4 6 0 -0.118962 1.253765 1.565504 5 6 0 0.800172 -0.847129 0.662390 6 6 0 1.432340 -0.054944 -0.421941 7 8 0 -0.631384 0.901537 -1.219324 8 16 0 -1.605636 -0.078871 -0.226440 9 8 0 -1.724165 -1.427598 -0.762168 10 6 0 2.533264 -0.396492 -1.091971 11 1 0 2.961318 0.202761 -1.883327 12 1 0 3.084468 -1.308838 -0.906075 13 6 0 1.229670 -2.035900 1.093018 14 1 0 2.089688 -2.543387 0.679834 15 1 0 0.745923 -2.597648 1.878311 16 1 0 1.115673 1.853821 -1.522284 17 1 0 0.755585 3.013569 0.665826 18 1 0 -0.372104 1.621773 2.552223 19 1 0 -0.883126 -0.734843 2.061454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639667 0.000000 3 C 1.514269 2.407161 0.000000 4 C 2.410912 1.492347 1.342686 0.000000 5 C 2.501153 1.509892 2.845098 2.464584 0.000000 6 C 1.526692 2.487997 2.470656 2.840632 1.484239 7 O 1.444258 2.683332 2.376090 2.853403 2.940753 8 S 2.680377 1.880440 3.029717 2.682756 2.677340 9 O 3.589617 2.693850 4.267984 3.896721 2.956110 10 C 2.503974 3.767073 3.573266 4.101197 2.506883 11 H 2.769541 4.614745 3.941465 4.742064 3.500499 12 H 3.511603 4.262764 4.463803 4.789321 2.809140 13 C 3.780121 2.496944 4.115851 3.586634 1.335322 14 H 4.271153 3.500645 4.805134 4.481173 2.130833 15 H 4.629643 2.771504 4.759698 3.959704 2.132071 16 H 1.108390 3.747729 2.219336 3.379174 3.488189 17 H 2.246013 3.440491 1.079456 2.161288 3.860957 18 H 3.448124 2.225103 2.157045 1.083110 3.322827 19 H 3.743873 1.104470 3.363799 2.187344 2.191685 6 7 8 9 10 6 C 0.000000 7 O 2.410318 0.000000 8 S 3.044354 1.701818 0.000000 9 O 3.458823 2.613050 1.456062 0.000000 10 C 1.333277 3.422878 4.240344 4.392909 0.000000 11 H 2.130689 3.719771 4.866380 5.086140 1.081009 12 H 2.129827 4.334909 4.896100 4.812252 1.082016 13 C 2.502071 4.176000 3.689158 3.540746 3.026746 14 H 2.799708 4.783151 4.533276 4.227272 2.818725 15 H 3.496809 4.872023 4.037827 3.800326 4.106367 16 H 2.225852 2.012669 3.580507 4.405696 2.694187 17 H 3.325208 3.152484 3.991828 5.283208 4.228299 18 H 3.861742 3.848446 3.483498 4.702331 5.078849 19 H 3.462787 3.674862 2.487323 3.026564 4.661576 11 12 13 14 15 11 H 0.000000 12 H 1.804195 0.000000 13 C 4.107169 2.822280 0.000000 14 H 3.856277 2.242500 1.080692 0.000000 15 H 5.186540 3.857802 1.079934 1.801387 0.000000 16 H 2.502550 3.776014 4.688574 5.013329 5.613941 17 H 4.389086 5.155363 5.089635 5.714875 5.740730 18 H 5.727077 5.700544 4.251297 5.187949 4.416747 19 H 5.587500 4.987735 2.663555 3.743972 2.481408 16 17 18 19 16 H 0.000000 17 H 2.502499 0.000000 18 H 4.343838 2.601399 0.000000 19 H 4.851757 4.322470 2.460820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478136 -1.396749 -0.533610 2 6 0 0.463920 0.389707 1.166080 3 6 0 -0.160576 -1.913955 0.853713 4 6 0 0.339628 -0.998629 1.699159 5 6 0 -0.838648 0.831677 0.543383 6 6 0 -1.382082 -0.173272 -0.404098 7 8 0 0.773439 -0.979127 -1.121006 8 16 0 1.632437 0.238820 -0.299477 9 8 0 1.579793 1.504253 -1.017826 10 6 0 -2.523993 -0.061734 -1.083236 11 1 0 -2.884969 -0.811948 -1.772770 12 1 0 -3.179971 0.795503 -1.008442 13 6 0 -1.404672 2.009216 0.819256 14 1 0 -2.324737 2.348302 0.364947 15 1 0 -0.983925 2.728338 1.506346 16 1 0 -0.848087 -2.165293 -1.241427 17 1 0 -0.324488 -2.957959 1.073746 18 1 0 0.646964 -1.192927 2.719414 19 1 0 0.861718 1.116296 1.896612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590595 1.1216460 0.9666794 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8241285602 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002504 0.002426 -0.001657 Ang= 0.44 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) = -0.323535355654E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059366 -0.000083041 -0.000117277 2 6 -0.000142949 -0.000211047 -0.000241585 3 6 -0.000033433 0.000037027 0.000046181 4 6 0.000096104 0.000114143 0.000000751 5 6 -0.000048564 -0.000002890 0.000072022 6 6 0.000009757 0.000116662 0.000073708 7 8 0.000070618 0.000002307 0.000020580 8 16 0.000007543 -0.000154356 0.000231306 9 8 0.000046087 0.000237248 -0.000011550 10 6 0.000034680 -0.000003599 -0.000018677 11 1 -0.000010611 -0.000010601 -0.000026233 12 1 -0.000018466 -0.000020783 -0.000028676 13 6 0.000119512 0.000050579 0.000151556 14 1 -0.000017479 -0.000018055 -0.000017267 15 1 -0.000014456 -0.000013743 -0.000029423 16 1 0.000005167 -0.000010274 -0.000019694 17 1 0.000009019 -0.000000398 0.000005818 18 1 0.000000834 0.000010417 -0.000008059 19 1 -0.000053998 -0.000039597 -0.000083481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241585 RMS 0.000083852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219261 RMS 0.000049787 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-8.60D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4087D-02 Trust test= 1.24D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00627 0.01205 0.01259 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07037 Eigenvalues --- 0.07713 0.08237 0.10417 0.11295 0.12090 Eigenvalues --- 0.13436 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18323 0.20707 0.22692 Eigenvalues --- 0.24997 0.25029 0.28308 0.28583 0.29780 Eigenvalues --- 0.31332 0.32100 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37467 0.51661 0.58391 0.59003 Eigenvalues --- 0.93068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.76432580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32231 -0.32231 Iteration 1 RMS(Cart)= 0.00496429 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R2 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R3 2.72925 -0.00007 -0.00004 -0.00039 -0.00044 2.72882 R4 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R5 2.82013 0.00015 -0.00008 0.00063 0.00055 2.82067 R6 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85309 R7 3.55352 -0.00018 0.00044 -0.00116 -0.00072 3.55280 R8 2.08715 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R9 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R10 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R11 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R12 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R13 2.52339 0.00005 -0.00012 0.00013 0.00001 2.52341 R14 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R15 3.21597 0.00002 -0.00011 -0.00009 -0.00020 3.21577 R16 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R20 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04073 A1 1.89670 -0.00003 -0.00024 0.00007 -0.00017 1.89653 A2 1.86465 -0.00005 -0.00012 -0.00036 -0.00048 1.86418 A3 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A4 1.89217 0.00006 0.00049 0.00008 0.00057 1.89274 A5 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A6 1.80289 0.00001 -0.00005 -0.00012 -0.00017 1.80272 A7 1.92600 -0.00007 -0.00073 -0.00112 -0.00186 1.92414 A8 1.82917 -0.00006 -0.00028 -0.00016 -0.00043 1.82873 A9 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98924 A10 1.81125 0.00013 0.00112 0.00155 0.00267 1.81393 A11 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A12 1.92248 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A13 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A14 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A15 2.19882 0.00001 -0.00001 0.00002 0.00001 2.19883 A16 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A17 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A18 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A19 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A20 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A21 2.18188 0.00002 -0.00001 0.00014 0.00012 2.18201 A22 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A23 2.13051 -0.00002 0.00001 -0.00017 -0.00017 2.13034 A24 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A25 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03528 A26 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A27 1.86743 0.00006 0.00077 0.00036 0.00114 1.86856 A28 1.94504 -0.00010 -0.00027 -0.00116 -0.00143 1.94362 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A30 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A33 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A34 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 D1 -0.92869 -0.00003 -0.00044 -0.00023 -0.00067 -0.92937 D2 2.23790 -0.00002 -0.00025 0.00001 -0.00024 2.23766 D3 1.10957 0.00001 -0.00005 -0.00030 -0.00035 1.10923 D4 -2.00702 0.00001 0.00014 -0.00006 0.00008 -2.00694 D5 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D6 -0.02044 0.00000 0.00000 -0.00026 -0.00026 -0.02070 D7 0.88932 0.00003 -0.00088 -0.00219 -0.00307 0.88625 D8 -2.25091 -0.00001 0.00099 -0.00458 -0.00360 -2.25451 D9 -1.13124 0.00006 -0.00087 -0.00184 -0.00272 -1.13396 D10 2.01172 0.00003 0.00099 -0.00424 -0.00325 2.00847 D11 -3.13187 0.00002 -0.00111 -0.00172 -0.00283 -3.13470 D12 0.01109 -0.00002 0.00075 -0.00411 -0.00336 0.00773 D13 -1.03963 -0.00002 -0.00024 -0.00087 -0.00112 -1.04075 D14 1.00164 -0.00005 -0.00034 -0.00094 -0.00128 1.00036 D15 3.12529 -0.00002 -0.00016 -0.00102 -0.00118 3.12412 D16 0.88262 0.00005 0.00047 0.00081 0.00128 0.88390 D17 -2.25340 0.00004 0.00079 0.00094 0.00173 -2.25167 D18 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D19 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08958 D20 3.12327 0.00002 -0.00025 0.00046 0.00020 3.12347 D21 -0.01276 0.00001 0.00006 0.00060 0.00066 -0.01210 D22 -0.86114 -0.00006 -0.00173 -0.00324 -0.00497 -0.86610 D23 2.29598 -0.00003 -0.00410 -0.00405 -0.00814 2.28783 D24 1.09033 -0.00009 -0.00179 -0.00311 -0.00491 1.08543 D25 -2.03574 -0.00007 -0.00416 -0.00392 -0.00808 -2.04382 D26 -3.11055 -0.00007 -0.00099 -0.00330 -0.00428 -3.11484 D27 0.04656 -0.00005 -0.00335 -0.00411 -0.00746 0.03910 D28 0.94005 0.00002 0.00005 -0.00043 -0.00038 0.93966 D29 2.94648 -0.00007 -0.00003 -0.00150 -0.00153 2.94496 D30 -1.08099 0.00006 0.00051 0.00024 0.00075 -1.08024 D31 0.92545 -0.00002 0.00043 -0.00083 -0.00039 0.92506 D32 3.08604 0.00003 -0.00016 -0.00018 -0.00034 3.08570 D33 -1.19071 -0.00005 -0.00024 -0.00124 -0.00148 -1.19219 D34 0.03469 0.00000 0.00045 0.00067 0.00112 0.03581 D35 -3.11288 0.00001 0.00012 0.00052 0.00064 -3.11225 D36 -3.13392 -0.00001 0.00025 0.00041 0.00066 -3.13326 D37 0.00169 0.00001 -0.00009 0.00026 0.00017 0.00186 D38 -0.01671 0.00005 0.00181 0.00382 0.00563 -0.01108 D39 3.12346 0.00009 -0.00014 0.00631 0.00618 3.12964 D40 3.10891 0.00003 0.00424 0.00465 0.00889 3.11781 D41 -0.03410 0.00006 0.00230 0.00715 0.00945 -0.02466 D42 3.11697 -0.00004 0.00161 -0.00076 0.00085 3.11782 D43 -0.00674 0.00002 0.00106 0.00185 0.00291 -0.00383 D44 -0.00710 -0.00001 -0.00106 -0.00168 -0.00274 -0.00983 D45 -3.13081 0.00004 -0.00161 0.00093 -0.00068 -3.13149 D46 -0.01105 0.00000 -0.00100 0.00026 -0.00074 -0.01179 D47 -3.14060 0.00005 -0.00118 0.00290 0.00172 -3.13888 D48 3.13210 -0.00004 0.00112 -0.00246 -0.00134 3.13076 D49 0.00255 0.00001 0.00094 0.00018 0.00112 0.00367 D50 0.05857 -0.00002 0.00021 0.00091 0.00112 0.05969 D51 -1.88457 -0.00007 -0.00057 0.00073 0.00016 -1.88441 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016049 0.001800 NO RMS Displacement 0.004964 0.001200 NO Predicted change in Energy=-2.720793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677831 1.240753 -0.709238 2 6 0 -0.424503 -0.170722 1.230035 3 6 0 0.463395 1.975651 0.597426 4 6 0 -0.120197 1.251454 1.565854 5 6 0 0.800313 -0.847205 0.662876 6 6 0 1.431503 -0.055656 -0.422655 7 8 0 -0.630796 0.905292 -1.219315 8 16 0 -1.606172 -0.076637 -0.229221 9 8 0 -1.724966 -1.423061 -0.770140 10 6 0 2.530199 -0.399088 -1.095430 11 1 0 2.956921 0.199091 -1.888339 12 1 0 3.079447 -1.313083 -0.911916 13 6 0 1.234419 -2.032314 1.098964 14 1 0 2.096573 -2.538230 0.688328 15 1 0 0.751612 -2.593277 1.885357 16 1 0 1.117586 1.855118 -1.520249 17 1 0 0.757797 3.011632 0.670188 18 1 0 -0.374083 1.618188 2.552841 19 1 0 -0.887080 -0.738032 2.057043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639731 0.000000 3 C 1.514407 2.407379 0.000000 4 C 2.411018 1.492635 1.342719 0.000000 5 C 2.501452 1.509792 2.843644 2.463144 0.000000 6 C 1.526705 2.487847 2.470629 2.840859 1.484361 7 O 1.444028 2.683222 2.375599 2.852667 2.943121 8 S 2.680037 1.880060 3.029577 2.682208 2.679698 9 O 3.587903 2.694487 4.267365 3.896817 2.960098 10 C 2.503895 3.766988 3.574469 4.102599 2.506981 11 H 2.769403 4.614655 3.943712 4.744215 3.500627 12 H 3.511541 4.262699 4.465156 4.791025 2.809175 13 C 3.780523 2.496943 4.112154 3.582751 1.335330 14 H 4.271619 3.500623 4.801110 4.477256 2.130845 15 H 4.630027 2.771545 4.755727 3.955261 2.132042 16 H 1.108409 3.747817 2.219695 3.379431 3.488445 17 H 2.246157 3.440733 1.079455 2.161324 3.859078 18 H 3.448208 2.225434 2.157034 1.083095 3.321045 19 H 3.743907 1.104427 3.364274 2.188020 2.191556 6 7 8 9 10 6 C 0.000000 7 O 2.410635 0.000000 8 S 3.043899 1.701713 0.000000 9 O 3.457433 2.611550 1.455872 0.000000 10 C 1.333306 3.421790 4.238379 4.388709 0.000000 11 H 2.130733 3.717260 4.863179 5.079548 1.081024 12 H 2.129840 4.333772 4.893863 4.807762 1.082006 13 C 2.502269 4.181265 3.695634 3.552844 3.026854 14 H 2.799960 4.789100 4.540006 4.239680 2.818821 15 H 3.496955 4.877502 4.045252 3.815037 4.106450 16 H 2.225829 2.012355 3.580124 4.403320 2.693955 17 H 3.325123 3.151996 3.991828 5.282533 4.229873 18 H 3.862056 3.847503 3.482864 4.702795 5.080762 19 H 3.462711 3.674332 2.486270 3.027256 4.661627 11 12 13 14 15 11 H 0.000000 12 H 1.804185 0.000000 13 C 4.107330 2.822244 0.000000 14 H 3.856466 2.242277 1.080686 0.000000 15 H 5.186664 3.857778 1.079905 1.801341 0.000000 16 H 2.502213 3.775774 4.688930 5.013755 5.614296 17 H 4.392333 5.157157 5.084527 5.709082 5.735127 18 H 5.730052 5.702961 4.245846 5.182312 4.410121 19 H 5.587538 4.987859 2.663426 3.743832 2.481274 16 17 18 19 16 H 0.000000 17 H 2.502996 0.000000 18 H 4.344109 2.601388 0.000000 19 H 4.851818 4.323074 2.461860 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470239 -1.399878 -0.530624 2 6 0 0.460312 0.396731 1.164796 3 6 0 -0.153895 -1.910860 0.859431 4 6 0 0.341198 -0.990568 1.702544 5 6 0 -0.844846 0.829127 0.541042 6 6 0 -1.379580 -0.179736 -0.407421 7 8 0 0.781213 -0.979803 -1.115962 8 16 0 1.632481 0.245334 -0.297300 9 8 0 1.575503 1.506281 -1.022785 10 6 0 -2.518342 -0.073689 -1.092753 11 1 0 -2.872354 -0.825984 -1.783652 12 1 0 -3.177345 0.781702 -1.023777 13 6 0 -1.421898 2.000710 0.819450 14 1 0 -2.344461 2.332674 0.364963 15 1 0 -1.007596 2.722497 1.507616 16 1 0 -0.835279 -2.172242 -1.236861 17 1 0 -0.314206 -2.954694 1.082889 18 1 0 0.647476 -1.180108 2.723996 19 1 0 0.854075 1.127966 1.892811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590133 1.1201614 0.9672648 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8105482624 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001195 0.001078 -0.002427 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570246735E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020178 -0.000009188 -0.000000778 2 6 -0.000131869 -0.000044203 -0.000185969 3 6 -0.000072725 0.000022236 0.000040780 4 6 0.000076908 0.000090054 0.000002385 5 6 0.000044703 0.000009770 0.000022863 6 6 -0.000006911 0.000048192 0.000050884 7 8 0.000060995 -0.000001919 -0.000074433 8 16 0.000009891 -0.000077129 0.000227574 9 8 0.000044805 0.000040007 -0.000003761 10 6 -0.000090736 -0.000077150 -0.000105809 11 1 0.000020014 0.000020382 0.000018703 12 1 0.000019284 0.000000850 0.000015171 13 6 -0.000015208 -0.000014604 -0.000022572 14 1 0.000015650 0.000010035 0.000020529 15 1 0.000007253 0.000001469 0.000005613 16 1 0.000025885 0.000007617 0.000012588 17 1 0.000006053 -0.000005629 0.000004628 18 1 0.000001382 -0.000007971 -0.000007463 19 1 -0.000035551 -0.000012819 -0.000020932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227574 RMS 0.000057142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187233 RMS 0.000027321 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-06 DEPred=-2.72D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4307D-02 Trust test= 1.28D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00377 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03277 0.04952 0.05275 0.05327 0.06999 Eigenvalues --- 0.07805 0.08420 0.10463 0.11245 0.12624 Eigenvalues --- 0.13520 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18477 0.20727 0.23263 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29797 Eigenvalues --- 0.31382 0.32226 0.32773 0.33205 0.34096 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51628 0.58394 0.59002 Eigenvalues --- 0.92981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64855191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39383 -0.39374 -0.00009 Iteration 1 RMS(Cart)= 0.00401479 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R2 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R3 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R4 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R5 2.82067 0.00009 0.00022 0.00012 0.00034 2.82101 R6 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R7 3.55280 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R8 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R9 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R10 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R11 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R12 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R13 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R14 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R15 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R16 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R20 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 A1 1.89653 0.00003 -0.00007 0.00052 0.00046 1.89699 A2 1.86418 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A3 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00260 A4 1.89274 -0.00004 0.00022 -0.00056 -0.00033 1.89241 A5 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A6 1.80272 0.00002 -0.00007 0.00028 0.00021 1.80293 A7 1.92414 -0.00001 -0.00073 -0.00044 -0.00118 1.92296 A8 1.82873 0.00002 -0.00017 0.00029 0.00012 1.82885 A9 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A10 1.81393 0.00001 0.00105 0.00043 0.00148 1.81541 A11 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A12 1.92161 -0.00003 -0.00034 -0.00029 -0.00064 1.92098 A13 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A14 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A15 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A16 2.02665 0.00001 -0.00003 -0.00009 -0.00012 2.02654 A17 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A18 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A19 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A20 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A21 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A22 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A23 2.13034 0.00000 -0.00007 -0.00002 -0.00008 2.13026 A24 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A25 2.03528 -0.00002 -0.00003 -0.00026 -0.00029 2.03499 A26 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A27 1.86856 -0.00003 0.00045 -0.00005 0.00040 1.86896 A28 1.94362 -0.00003 -0.00056 -0.00054 -0.00110 1.94252 A29 2.15659 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A33 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 -0.92937 0.00002 -0.00026 0.00043 0.00017 -0.92919 D2 2.23766 0.00001 -0.00010 0.00018 0.00009 2.23775 D3 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D4 -2.00694 -0.00002 0.00003 -0.00024 -0.00021 -2.00715 D5 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D6 -0.02070 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D7 0.88625 -0.00002 -0.00121 -0.00206 -0.00327 0.88298 D8 -2.25451 -0.00003 -0.00142 -0.00319 -0.00461 -2.25911 D9 -1.13396 -0.00002 -0.00107 -0.00195 -0.00302 -1.13698 D10 2.00847 -0.00003 -0.00128 -0.00308 -0.00436 2.00411 D11 -3.13470 -0.00001 -0.00112 -0.00188 -0.00300 -3.13770 D12 0.00773 -0.00002 -0.00132 -0.00301 -0.00434 0.00339 D13 -1.04075 0.00000 -0.00044 -0.00057 -0.00101 -1.04176 D14 1.00036 0.00002 -0.00050 -0.00028 -0.00078 0.99958 D15 3.12412 0.00000 -0.00046 -0.00051 -0.00097 3.12314 D16 0.88390 0.00001 0.00050 0.00047 0.00097 0.88487 D17 -2.25167 0.00000 0.00068 0.00065 0.00133 -2.25034 D18 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D19 2.08958 -0.00001 -0.00013 0.00020 0.00007 2.08965 D20 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D21 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D22 -0.86610 -0.00001 -0.00196 -0.00212 -0.00407 -0.87018 D23 2.28783 0.00000 -0.00321 -0.00219 -0.00540 2.28244 D24 1.08543 0.00001 -0.00193 -0.00175 -0.00369 1.08174 D25 -2.04382 0.00002 -0.00318 -0.00183 -0.00501 -2.04884 D26 -3.11484 -0.00002 -0.00169 -0.00181 -0.00349 -3.11833 D27 0.03910 -0.00001 -0.00294 -0.00188 -0.00482 0.03428 D28 0.93966 0.00000 -0.00015 -0.00046 -0.00061 0.93906 D29 2.94496 -0.00003 -0.00060 -0.00100 -0.00160 2.94335 D30 -1.08024 0.00000 0.00030 -0.00026 0.00004 -1.08020 D31 0.92506 -0.00003 -0.00015 -0.00080 -0.00096 0.92410 D32 3.08570 0.00001 -0.00013 -0.00043 -0.00056 3.08514 D33 -1.19219 -0.00002 -0.00058 -0.00098 -0.00156 -1.19375 D34 0.03581 -0.00002 0.00044 0.00013 0.00057 0.03638 D35 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D36 -3.13326 0.00000 0.00026 0.00040 0.00066 -3.13261 D37 0.00186 0.00000 0.00007 0.00020 0.00027 0.00214 D38 -0.01108 0.00003 0.00222 0.00279 0.00501 -0.00607 D39 3.12964 0.00004 0.00243 0.00397 0.00641 3.13604 D40 3.11781 0.00002 0.00350 0.00287 0.00637 3.12418 D41 -0.02466 0.00003 0.00372 0.00405 0.00777 -0.01689 D42 3.11782 0.00002 0.00033 0.00138 0.00172 3.11954 D43 -0.00383 -0.00001 0.00115 -0.00060 0.00055 -0.00328 D44 -0.00983 0.00003 -0.00108 0.00130 0.00022 -0.00961 D45 -3.13149 0.00000 -0.00027 -0.00068 -0.00094 -3.13243 D46 -0.01179 0.00004 -0.00029 0.00211 0.00182 -0.00997 D47 -3.13888 -0.00001 0.00068 -0.00045 0.00023 -3.13865 D48 3.13076 0.00002 -0.00053 0.00083 0.00030 3.13105 D49 0.00367 -0.00002 0.00044 -0.00174 -0.00130 0.00237 D50 0.05969 -0.00002 0.00044 0.00073 0.00117 0.06086 D51 -1.88441 0.00001 0.00006 0.00088 0.00094 -1.88347 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012639 0.001800 NO RMS Displacement 0.004015 0.001200 NO Predicted change in Energy=-1.007136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678792 1.241611 -0.708075 2 6 0 -0.426037 -0.171749 1.228321 3 6 0 0.463722 1.974985 0.599481 4 6 0 -0.121470 1.250043 1.566312 5 6 0 0.800491 -0.846985 0.663415 6 6 0 1.430761 -0.056152 -0.423163 7 8 0 -0.629697 0.908087 -1.219474 8 16 0 -1.605812 -0.075578 -0.231643 9 8 0 -1.723121 -1.420643 -0.776005 10 6 0 2.526695 -0.401999 -1.099188 11 1 0 2.953028 0.195816 -1.892597 12 1 0 3.074648 -1.317073 -0.917125 13 6 0 1.237538 -2.029682 1.103034 14 1 0 2.101898 -2.533932 0.695016 15 1 0 0.755810 -2.589764 1.890693 16 1 0 1.119874 1.856711 -1.517827 17 1 0 0.759069 3.010563 0.673978 18 1 0 -0.376163 1.615628 2.553486 19 1 0 -0.890228 -0.740012 2.053770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639671 0.000000 3 C 1.514528 2.407401 0.000000 4 C 2.411083 1.492813 1.342666 0.000000 5 C 2.501605 1.509779 2.842713 2.462267 0.000000 6 C 1.526703 2.487662 2.471130 2.841404 1.484355 7 O 1.443922 2.683137 2.375381 2.852338 2.944654 8 S 2.679811 1.879524 3.029612 2.682012 2.680763 9 O 3.586279 2.694343 4.266678 3.896704 2.961356 10 C 2.503831 3.766821 3.576505 4.104499 2.506903 11 H 2.769283 4.614468 3.946205 4.746365 3.500578 12 H 3.511509 4.262570 4.467065 4.792985 2.809071 13 C 3.780697 2.497017 4.109710 3.580241 1.335308 14 H 4.271840 3.500683 4.798237 4.474482 2.130833 15 H 4.630222 2.771695 4.752839 3.952083 2.132014 16 H 1.108423 3.747775 2.219801 3.379481 3.488523 17 H 2.246265 3.440767 1.079444 2.161258 3.857784 18 H 3.448274 2.225594 2.157007 1.083067 3.319841 19 H 3.743854 1.104429 3.364425 2.188362 2.191589 6 7 8 9 10 6 C 0.000000 7 O 2.410260 0.000000 8 S 3.042668 1.701824 0.000000 9 O 3.454461 2.610599 1.455779 0.000000 10 C 1.333301 3.419592 4.235185 4.382125 0.000000 11 H 2.130732 3.714343 4.859572 5.072088 1.081036 12 H 2.129855 4.331850 4.890593 4.800961 1.082016 13 C 2.502286 4.184626 3.699259 3.559103 3.026724 14 H 2.800025 4.793159 4.544151 4.246655 2.818645 15 H 3.496952 4.881365 4.050024 3.824032 4.106304 16 H 2.225755 2.012437 3.580136 4.401587 2.693730 17 H 3.325602 3.151862 3.992127 5.281979 4.232517 18 H 3.862676 3.847093 3.482695 4.703058 5.083250 19 H 3.462637 3.673995 2.485286 3.027309 4.661627 11 12 13 14 15 11 H 0.000000 12 H 1.804209 0.000000 13 C 4.107256 2.822025 0.000000 14 H 3.856382 2.241871 1.080678 0.000000 15 H 5.186569 3.857537 1.079889 1.801309 0.000000 16 H 2.501895 3.775565 4.689009 5.013860 5.614418 17 H 4.395857 5.159646 5.081052 5.704827 5.730973 18 H 5.732977 5.705609 4.242184 5.178180 4.405222 19 H 5.587504 4.987932 2.663557 3.743952 2.481454 16 17 18 19 16 H 0.000000 17 H 2.503111 0.000000 18 H 4.344173 2.601373 0.000000 19 H 4.851782 4.323288 2.462321 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463845 -1.402437 -0.528801 2 6 0 0.458384 0.400741 1.164097 3 6 0 -0.146631 -1.909797 0.862513 4 6 0 0.344580 -0.986257 1.704260 5 6 0 -0.849405 0.825832 0.540865 6 6 0 -1.377418 -0.185109 -0.409140 7 8 0 0.786580 -0.978950 -1.113613 8 16 0 1.631615 0.251820 -0.296712 9 8 0 1.568549 1.510238 -1.025889 10 6 0 -2.513315 -0.082232 -1.099680 11 1 0 -2.862608 -0.836032 -1.791358 12 1 0 -3.175180 0.771182 -1.033512 13 6 0 -1.434762 1.992612 0.821988 14 1 0 -2.360166 2.318654 0.369010 15 1 0 -1.025649 2.715691 1.511874 16 1 0 -0.825599 -2.177412 -1.233889 17 1 0 -0.303452 -2.953758 1.087795 18 1 0 0.650979 -1.172794 2.726199 19 1 0 0.849274 1.134936 1.890683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584659 1.1196865 0.9681493 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8157462986 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000413 0.000471 -0.002167 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582799684E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037190 0.000028427 0.000054366 2 6 -0.000093069 0.000027097 -0.000078929 3 6 -0.000020739 0.000013431 -0.000028098 4 6 0.000032644 0.000028165 0.000038325 5 6 0.000027961 -0.000011140 -0.000022186 6 6 -0.000015657 0.000027900 0.000015385 7 8 0.000019574 0.000017814 -0.000099376 8 16 0.000002845 -0.000000792 0.000131837 9 8 0.000011883 -0.000080769 -0.000013807 10 6 0.000006384 -0.000012976 -0.000021518 11 1 -0.000003730 -0.000000528 -0.000007756 12 1 -0.000006841 -0.000018546 -0.000014326 13 6 0.000008546 -0.000001894 0.000017615 14 1 -0.000000351 -0.000003768 -0.000001052 15 1 -0.000009642 -0.000011847 -0.000008499 16 1 0.000017786 0.000011800 0.000024912 17 1 -0.000001872 0.000002449 -0.000005783 18 1 -0.000003394 -0.000010532 -0.000000060 19 1 -0.000009516 -0.000004293 0.000018951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131837 RMS 0.000034218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087022 RMS 0.000021915 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0552D-02 Trust test= 1.25D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.01207 0.01291 0.01379 0.01767 Eigenvalues --- 0.01915 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03577 0.04957 0.05273 0.05339 0.06945 Eigenvalues --- 0.07974 0.08378 0.10616 0.11391 0.12931 Eigenvalues --- 0.14102 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18223 0.20716 0.22120 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31233 0.32358 0.32781 0.33251 0.33754 Eigenvalues --- 0.35618 0.35752 0.35872 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51917 0.58389 0.59039 Eigenvalues --- 0.94214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31758642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37279 -0.25005 -0.27956 0.15683 Iteration 1 RMS(Cart)= 0.00245217 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R2 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R3 2.72862 0.00004 -0.00011 0.00019 0.00008 2.72870 R4 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R5 2.82101 0.00004 0.00023 -0.00009 0.00015 2.82115 R6 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R7 3.55179 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R8 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R9 2.53727 0.00003 -0.00004 0.00001 -0.00003 2.53724 R10 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R11 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R12 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R13 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R14 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R15 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R16 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R20 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 A1 1.89699 0.00003 0.00027 0.00033 0.00060 1.89759 A2 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A3 2.00260 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A4 1.89241 -0.00005 -0.00029 -0.00030 -0.00059 1.89182 A5 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A6 1.80293 0.00001 0.00008 0.00021 0.00030 1.80322 A7 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A8 1.82885 0.00004 0.00013 0.00027 0.00040 1.82925 A9 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A10 1.81541 -0.00003 0.00034 -0.00001 0.00032 1.81573 A11 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A12 1.92098 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A13 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A14 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A15 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A16 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A17 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A18 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A19 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A20 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A21 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A22 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A23 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A24 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A25 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 A26 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A27 1.86896 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A28 1.94252 0.00001 -0.00045 0.00006 -0.00039 1.94212 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A33 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 -0.92919 0.00002 0.00019 0.00033 0.00053 -0.92867 D2 2.23775 0.00001 0.00013 0.00035 0.00047 2.23822 D3 1.10910 -0.00001 -0.00007 0.00020 0.00013 1.10923 D4 -2.00715 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D5 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D6 -0.02083 0.00000 -0.00008 0.00036 0.00028 -0.02056 D7 0.88298 -0.00002 -0.00117 -0.00093 -0.00210 0.88088 D8 -2.25911 -0.00002 -0.00264 -0.00142 -0.00406 -2.26317 D9 -1.13698 -0.00003 -0.00104 -0.00104 -0.00208 -1.13906 D10 2.00411 -0.00004 -0.00251 -0.00153 -0.00404 2.00007 D11 -3.13770 -0.00001 -0.00092 -0.00109 -0.00202 -3.13972 D12 0.00339 -0.00002 -0.00239 -0.00158 -0.00398 -0.00059 D13 -1.04176 0.00001 -0.00039 -0.00026 -0.00066 -1.04241 D14 0.99958 0.00003 -0.00028 0.00002 -0.00027 0.99931 D15 3.12314 0.00001 -0.00043 -0.00005 -0.00048 3.12266 D16 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D17 -2.25034 -0.00001 0.00033 0.00019 0.00051 -2.24983 D18 -1.05832 0.00001 -0.00003 0.00021 0.00019 -1.05814 D19 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D20 3.12373 0.00000 0.00025 -0.00009 0.00015 3.12388 D21 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D22 -0.87018 0.00001 -0.00129 -0.00084 -0.00213 -0.87231 D23 2.28244 0.00001 -0.00102 -0.00104 -0.00205 2.28038 D24 1.08174 0.00004 -0.00110 -0.00060 -0.00171 1.08003 D25 -2.04884 0.00004 -0.00084 -0.00080 -0.00163 -2.05047 D26 -3.11833 0.00001 -0.00135 -0.00033 -0.00168 -3.12001 D27 0.03428 0.00001 -0.00108 -0.00053 -0.00161 0.03268 D28 0.93906 -0.00001 -0.00030 -0.00029 -0.00059 0.93846 D29 2.94335 0.00000 -0.00077 -0.00019 -0.00096 2.94239 D30 -1.08020 -0.00002 -0.00014 -0.00023 -0.00038 -1.08057 D31 0.92410 -0.00001 -0.00062 -0.00013 -0.00074 0.92336 D32 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D33 -1.19375 0.00000 -0.00065 -0.00023 -0.00088 -1.19463 D34 0.03638 -0.00002 0.00013 -0.00014 -0.00001 0.03637 D35 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D36 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D37 0.00214 0.00000 0.00016 -0.00007 0.00010 0.00223 D38 -0.00607 0.00001 0.00168 0.00114 0.00282 -0.00325 D39 3.13604 0.00002 0.00321 0.00165 0.00487 3.14091 D40 3.12418 0.00001 0.00140 0.00134 0.00274 3.12692 D41 -0.01689 0.00002 0.00294 0.00185 0.00479 -0.01210 D42 3.11954 0.00000 -0.00004 0.00025 0.00021 3.11974 D43 -0.00328 0.00001 0.00005 0.00041 0.00046 -0.00283 D44 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D45 -3.13243 0.00002 0.00035 0.00020 0.00054 -3.13189 D46 -0.00997 0.00000 0.00107 0.00007 0.00115 -0.00882 D47 -3.13865 0.00002 0.00087 0.00090 0.00177 -3.13688 D48 3.13105 -0.00001 -0.00060 -0.00049 -0.00108 3.12997 D49 0.00237 0.00002 -0.00080 0.00034 -0.00046 0.00191 D50 0.06086 0.00000 0.00047 0.00035 0.00082 0.06168 D51 -1.88347 0.00003 0.00065 0.00023 0.00088 -1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007716 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-3.473877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679748 1.242474 -0.706956 2 6 0 -0.426716 -0.171967 1.227644 3 6 0 0.463529 1.975129 0.600818 4 6 0 -0.122476 1.249706 1.566770 5 6 0 0.800957 -0.846487 0.664187 6 6 0 1.430828 -0.056010 -0.422896 7 8 0 -0.628344 0.909362 -1.219754 8 16 0 -1.604779 -0.075726 -0.233274 9 8 0 -1.720153 -1.420470 -0.778906 10 6 0 2.524565 -0.403798 -1.101515 11 1 0 2.950125 0.193344 -1.895858 12 1 0 3.070964 -1.320167 -0.921208 13 6 0 1.239078 -2.028233 1.105285 14 1 0 2.104357 -2.531846 0.698432 15 1 0 0.757291 -2.588247 1.892953 16 1 0 1.121831 1.858175 -1.515695 17 1 0 0.758858 3.010653 0.676090 18 1 0 -0.378101 1.614649 2.553924 19 1 0 -0.891764 -0.740667 2.052368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639618 0.000000 3 C 1.514532 2.407378 0.000000 4 C 2.411109 1.492890 1.342648 0.000000 5 C 2.501696 1.509848 2.842427 2.461992 0.000000 6 C 1.526720 2.487608 2.471677 2.841904 1.484365 7 O 1.443963 2.683223 2.375401 2.852447 2.945359 8 S 2.679755 1.879197 3.029788 2.682192 2.680872 9 O 3.585523 2.694065 4.266404 3.896743 2.961076 10 C 2.503845 3.766801 3.578422 4.106172 2.506891 11 H 2.769256 4.614410 3.948584 4.748323 3.500572 12 H 3.511545 4.262592 4.469257 4.795033 2.809054 13 C 3.780819 2.497111 4.108877 3.579341 1.335306 14 H 4.272016 3.500774 4.797361 4.473581 2.130835 15 H 4.630331 2.771807 4.751875 3.950983 2.132018 16 H 1.108415 3.747718 2.219610 3.379368 3.488559 17 H 2.246226 3.440765 1.079442 2.161248 3.857387 18 H 3.448318 2.225619 2.157060 1.083052 3.319408 19 H 3.743844 1.104472 3.364427 2.188423 2.191700 6 7 8 9 10 6 C 0.000000 7 O 2.409796 0.000000 8 S 3.041587 1.702048 0.000000 9 O 3.452126 2.610462 1.455803 0.000000 10 C 1.333320 3.417486 4.232370 4.376681 0.000000 11 H 2.130742 3.711501 4.856309 5.065913 1.081046 12 H 2.129895 4.329528 4.887173 4.794280 1.082032 13 C 2.502352 4.185993 3.700210 3.560422 3.026753 14 H 2.800139 4.794685 4.545139 4.247889 2.818683 15 H 3.497003 4.882848 4.051294 3.826260 4.106326 16 H 2.225712 2.012695 3.580360 4.401051 2.693646 17 H 3.326219 3.151822 3.992425 5.281795 4.235100 18 H 3.863260 3.847168 3.482898 4.703276 5.085453 19 H 3.462675 3.674067 2.484894 3.027288 4.661734 11 12 13 14 15 11 H 0.000000 12 H 1.804234 0.000000 13 C 4.107304 2.822027 0.000000 14 H 3.856466 2.241814 1.080677 0.000000 15 H 5.186604 3.857540 1.079887 1.801291 0.000000 16 H 2.501768 3.775498 4.689078 5.013980 5.614485 17 H 4.399295 5.162673 5.079881 5.703521 5.729610 18 H 5.735657 5.708392 4.240804 5.176762 4.403446 19 H 5.587574 4.988105 2.663697 3.744089 2.481602 16 17 18 19 16 H 0.000000 17 H 2.502774 0.000000 18 H 4.344065 2.601492 0.000000 19 H 4.851765 4.323320 2.462301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460452 -1.403884 -0.528221 2 6 0 0.458062 0.401670 1.164083 3 6 0 -0.141337 -1.910370 0.862981 4 6 0 0.347965 -0.985619 1.704482 5 6 0 -0.851645 0.823122 0.542244 6 6 0 -1.376408 -0.188274 -0.409092 7 8 0 0.788723 -0.977488 -1.113695 8 16 0 1.630451 0.256208 -0.297329 9 8 0 1.562502 1.514148 -1.026942 10 6 0 -2.510440 -0.086076 -1.102828 11 1 0 -2.856902 -0.839728 -1.796106 12 1 0 -3.173159 0.766822 -1.038321 13 6 0 -1.441020 1.987359 0.825497 14 1 0 -2.367931 2.310712 0.373678 15 1 0 -1.033919 2.711018 1.515963 16 1 0 -0.820894 -2.179942 -1.232777 17 1 0 -0.295534 -2.954701 1.088349 18 1 0 0.655353 -1.171229 2.726275 19 1 0 0.847618 1.136871 1.890433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576693 1.1198685 0.9688664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224640477 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000197 -0.000037 -0.001306 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) = -0.323587805096E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036681 0.000025676 0.000062239 2 6 -0.000019423 0.000030668 -0.000001091 3 6 0.000000305 -0.000008258 -0.000031608 4 6 -0.000005444 -0.000001443 0.000018437 5 6 0.000009366 -0.000011125 -0.000029386 6 6 -0.000018575 0.000000481 -0.000014909 7 8 0.000003144 0.000012127 -0.000047167 8 16 0.000002427 0.000039234 0.000035407 9 8 -0.000002545 -0.000081947 -0.000011044 10 6 -0.000012646 -0.000013712 -0.000017805 11 1 0.000004681 0.000006178 0.000005562 12 1 0.000001212 -0.000001310 0.000001859 13 6 -0.000008755 0.000000453 0.000002752 14 1 0.000003637 0.000000906 0.000002363 15 1 -0.000002113 -0.000003166 0.000000171 16 1 0.000003912 0.000004409 0.000011303 17 1 -0.000003400 0.000006169 -0.000003844 18 1 0.000000951 -0.000005212 0.000001462 19 1 0.000006585 -0.000000128 0.000015297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081947 RMS 0.000020399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080036 RMS 0.000013357 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.01D-07 DEPred=-3.47D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03748 0.04960 0.05282 0.05394 0.06937 Eigenvalues --- 0.08021 0.08233 0.10617 0.11448 0.12222 Eigenvalues --- 0.13621 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20637 0.21735 Eigenvalues --- 0.25011 0.25046 0.28144 0.28691 0.29758 Eigenvalues --- 0.31309 0.32185 0.32782 0.33181 0.33626 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37605 0.51865 0.58404 0.59058 Eigenvalues --- 0.94132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.33040395D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53250 -0.54552 -0.17536 0.23591 -0.04753 Iteration 1 RMS(Cart)= 0.00076999 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R2 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R3 2.72870 0.00002 0.00012 -0.00001 0.00012 2.72881 R4 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R5 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R6 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R7 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R8 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R9 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R10 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R11 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R12 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R13 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R14 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R15 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R16 2.75107 0.00008 0.00009 0.00004 0.00013 2.75120 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R20 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 A1 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A2 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A3 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A4 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A5 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A6 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A7 1.92251 0.00001 0.00001 0.00004 0.00006 1.92256 A8 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A9 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A10 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A11 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A12 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A13 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A14 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A15 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A16 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A17 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A18 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18556 A19 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A20 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A21 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A22 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A23 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A24 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A25 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A26 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A27 1.86894 -0.00002 -0.00011 -0.00008 -0.00020 1.86875 A28 1.94212 0.00002 0.00003 0.00007 0.00011 1.94223 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A31 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D2 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D3 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D4 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D5 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D6 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D7 0.88088 -0.00001 -0.00063 -0.00020 -0.00083 0.88005 D8 -2.26317 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D9 -1.13906 -0.00003 -0.00068 -0.00020 -0.00088 -1.13994 D10 2.00007 -0.00002 -0.00134 -0.00006 -0.00140 1.99867 D11 -3.13972 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D12 -0.00059 0.00000 -0.00132 0.00007 -0.00125 -0.00183 D13 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D14 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D15 3.12266 0.00000 -0.00004 -0.00009 -0.00014 3.12253 D16 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D17 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D18 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D19 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D20 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D21 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D22 -0.87231 0.00001 -0.00040 -0.00006 -0.00046 -0.87277 D23 2.28038 0.00000 -0.00009 -0.00033 -0.00042 2.27996 D24 1.08003 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D25 -2.05047 0.00002 0.00011 -0.00036 -0.00025 -2.05072 D26 -3.12001 0.00001 -0.00019 -0.00011 -0.00030 -3.12031 D27 0.03268 0.00000 0.00012 -0.00038 -0.00026 0.03241 D28 0.93846 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D29 2.94239 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D30 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D31 0.92336 0.00000 -0.00025 -0.00003 -0.00027 0.92308 D32 3.08463 0.00000 -0.00022 0.00000 -0.00022 3.08441 D33 -1.19463 0.00001 -0.00020 0.00007 -0.00014 -1.19477 D34 0.03637 -0.00001 -0.00016 0.00009 -0.00006 0.03631 D35 -3.11203 -0.00001 -0.00008 0.00001 -0.00007 -3.11210 D36 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D37 0.00223 0.00000 0.00000 -0.00018 -0.00017 0.00206 D38 -0.00325 0.00000 0.00064 0.00021 0.00085 -0.00240 D39 3.14091 0.00000 0.00132 0.00007 0.00139 -3.14089 D40 3.12692 0.00001 0.00033 0.00048 0.00081 3.12773 D41 -0.01210 0.00000 0.00101 0.00034 0.00135 -0.01075 D42 3.11974 0.00001 0.00017 0.00000 0.00016 3.11991 D43 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D44 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D45 -3.13189 0.00000 0.00019 0.00003 0.00023 -3.13166 D46 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D47 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D48 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D49 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D50 0.06168 0.00000 0.00024 0.00011 0.00035 0.06203 D51 -1.88259 0.00002 0.00034 0.00018 0.00051 -1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-7.423940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680145 1.242836 -0.706499 2 6 0 -0.426837 -0.171893 1.227552 3 6 0 0.463409 1.975295 0.601228 4 6 0 -0.122819 1.249750 1.566953 5 6 0 0.801047 -0.846324 0.664349 6 6 0 1.430805 -0.055971 -0.422884 7 8 0 -0.627757 0.909677 -1.219922 8 16 0 -1.604228 -0.076019 -0.233839 9 8 0 -1.718681 -1.420938 -0.779417 10 6 0 2.523809 -0.404405 -1.102362 11 1 0 2.949340 0.192712 -1.896745 12 1 0 3.069710 -1.321185 -0.922602 13 6 0 1.239297 -2.027890 1.105802 14 1 0 2.104789 -2.531407 0.699278 15 1 0 0.757415 -2.587861 1.893449 16 1 0 1.122586 1.858785 -1.514839 17 1 0 0.758520 3.010882 0.676622 18 1 0 -0.378773 1.614508 2.554086 19 1 0 -0.891979 -0.740677 2.052200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639587 0.000000 3 C 1.514470 2.407329 0.000000 4 C 2.411096 1.492879 1.342648 0.000000 5 C 2.501687 1.509885 2.842450 2.462062 0.000000 6 C 1.526705 2.487611 2.471983 2.842200 1.484362 7 O 1.444024 2.683335 2.375452 2.852593 2.945420 8 S 2.679766 1.879123 3.029909 2.682366 2.680570 9 O 3.585439 2.693863 4.266391 3.896768 2.960349 10 C 2.503839 3.766812 3.579168 4.106837 2.506885 11 H 2.769240 4.614405 3.949344 4.748967 3.500566 12 H 3.511542 4.262613 4.470083 4.795814 2.809046 13 C 3.780838 2.497108 4.108782 3.579238 1.335305 14 H 4.272088 3.500787 4.797302 4.473505 2.130838 15 H 4.630329 2.771781 4.751701 3.950781 2.132027 16 H 1.108404 3.747675 2.219420 3.379259 3.488533 17 H 2.246142 3.440734 1.079452 2.161257 3.857461 18 H 3.448313 2.225585 2.157103 1.083048 3.319454 19 H 3.743837 1.104499 3.364357 2.188349 2.191717 6 7 8 9 10 6 C 0.000000 7 O 2.409444 0.000000 8 S 3.040980 1.702190 0.000000 9 O 3.451015 2.610732 1.455872 0.000000 10 C 1.333325 3.416577 4.231177 4.374511 0.000000 11 H 2.130741 3.710492 4.855147 5.063863 1.081050 12 H 2.129905 4.328557 4.885748 4.791569 1.082038 13 C 2.502403 4.186189 3.700010 3.559785 3.026823 14 H 2.800230 4.794914 4.544937 4.247188 2.818798 15 H 3.497044 4.883088 4.051180 3.825829 4.106399 16 H 2.225681 2.012830 3.580494 4.401161 2.693621 17 H 3.326630 3.151779 3.992552 5.281818 4.236180 18 H 3.863602 3.847326 3.483123 4.703353 5.086315 19 H 3.462684 3.674270 2.484963 3.027250 4.661753 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 C 4.107384 2.822103 0.000000 14 H 3.856609 2.241920 1.080679 0.000000 15 H 5.186684 3.857632 1.079892 1.801291 0.000000 16 H 2.501735 3.775479 4.689095 5.014063 5.614484 17 H 4.400454 5.163906 5.079820 5.703502 5.729450 18 H 5.736526 5.709439 4.240606 5.176583 4.403097 19 H 5.587585 4.988127 2.663629 3.744026 2.481489 16 17 18 19 16 H 0.000000 17 H 2.502473 0.000000 18 H 4.343949 2.601570 0.000000 19 H 4.851745 4.323258 2.462146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459717 -1.404294 -0.528133 2 6 0 0.458297 0.401431 1.164211 3 6 0 -0.139611 -1.910895 0.862733 4 6 0 0.349393 -0.986057 1.704310 5 6 0 -0.851960 0.822205 0.542980 6 6 0 -1.376084 -0.189025 -0.408880 7 8 0 0.788907 -0.976902 -1.114206 8 16 0 1.629879 0.257551 -0.297910 9 8 0 1.560080 1.515807 -1.026939 10 6 0 -2.509634 -0.086670 -1.103390 11 1 0 -2.855664 -0.840239 -1.796981 12 1 0 -3.172469 0.766159 -1.039057 13 6 0 -1.442163 1.985794 0.827169 14 1 0 -2.369541 2.308651 0.375945 15 1 0 -1.035351 2.709399 1.517869 16 1 0 -0.820057 -2.180530 -1.232528 17 1 0 -0.292870 -2.955437 1.087809 18 1 0 0.657331 -1.171667 2.725934 19 1 0 0.847542 1.136670 1.890729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572616 1.1201246 0.9691573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268302074 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000130 -0.000357 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812021E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015799 0.000003779 0.000016762 2 6 0.000001929 0.000008604 0.000015853 3 6 -0.000001543 -0.000006422 -0.000008014 4 6 -0.000003664 -0.000006913 0.000001627 5 6 0.000008741 -0.000005763 -0.000013542 6 6 0.000002453 -0.000003393 0.000001063 7 8 -0.000019512 -0.000001715 0.000000577 8 16 -0.000001195 0.000028114 -0.000014522 9 8 -0.000002803 -0.000025821 -0.000002035 10 6 0.000002657 0.000000430 0.000005105 11 1 -0.000000921 -0.000000016 -0.000000073 12 1 -0.000003279 -0.000001204 -0.000002029 13 6 -0.000003971 0.000002401 -0.000001121 14 1 0.000000734 0.000000693 0.000000279 15 1 0.000001522 0.000001326 0.000001418 16 1 0.000000778 0.000001375 -0.000002780 17 1 -0.000000985 0.000003449 0.000001102 18 1 0.000000867 0.000000524 -0.000000482 19 1 0.000002394 0.000000552 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028114 RMS 0.000007876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024837 RMS 0.000003975 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-07 DEPred=-7.42D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03852 0.04960 0.05278 0.05323 0.07017 Eigenvalues --- 0.07158 0.08248 0.09997 0.11240 0.11807 Eigenvalues --- 0.13321 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17900 0.20686 0.22404 Eigenvalues --- 0.24954 0.25056 0.28108 0.28694 0.29817 Eigenvalues --- 0.31375 0.31943 0.32793 0.33195 0.33908 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37623 0.51679 0.58428 0.59206 Eigenvalues --- 0.91255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.14488767D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09744 -0.08966 -0.03520 0.03127 -0.00385 Iteration 1 RMS(Cart)= 0.00008186 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R3 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R4 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R5 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R6 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R7 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R8 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R9 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R10 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R11 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R13 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R14 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R15 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R16 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A2 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A3 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A4 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A5 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A6 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A7 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A8 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A9 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A10 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A11 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A12 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A13 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A14 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A15 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A16 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A17 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A18 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18556 A19 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A20 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A21 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A22 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A23 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A24 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A25 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A26 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A27 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A28 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D2 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D3 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D4 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D5 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D6 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D7 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D8 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D9 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D10 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D11 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D12 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D13 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D14 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D15 3.12253 0.00000 0.00001 -0.00001 -0.00001 3.12252 D16 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D17 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D18 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D19 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D20 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D21 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D22 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D23 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D24 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D25 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D26 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D27 0.03241 0.00000 0.00007 -0.00011 -0.00005 0.03237 D28 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D29 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D30 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D31 0.92308 0.00000 -0.00001 0.00004 0.00003 0.92312 D32 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D33 -1.19477 0.00000 0.00002 0.00004 0.00006 -1.19471 D34 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D35 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D36 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D37 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D38 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D39 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D40 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D41 -0.01075 0.00000 -0.00001 0.00019 0.00018 -0.01057 D42 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D43 -0.00265 0.00000 0.00002 -0.00004 -0.00003 -0.00267 D44 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D45 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D46 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D47 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D48 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D49 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.173166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,7) 1.444 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1084 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4929 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5099 -DE/DX = 0.0 ! ! R7 R(2,8) 1.8791 -DE/DX = 0.0 ! ! R8 R(2,19) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3426 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0795 -DE/DX = 0.0 ! ! R11 R(4,18) 1.083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4844 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3353 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3333 -DE/DX = 0.0 ! ! R15 R(7,8) 1.7022 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4559 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0811 -DE/DX = 0.0 ! ! R18 R(10,12) 1.082 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0807 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0799 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.7476 -DE/DX = 0.0 ! ! A2 A(3,1,7) 106.7967 -DE/DX = 0.0 ! ! A3 A(3,1,16) 114.714 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3675 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.3284 -DE/DX = 0.0 ! ! A6 A(7,1,16) 103.3239 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.1547 -DE/DX = 0.0 ! ! A8 A(4,2,8) 104.8221 -DE/DX = 0.0 ! ! A9 A(4,2,19) 113.9799 -DE/DX = 0.0 ! ! A10 A(5,2,8) 104.0188 -DE/DX = 0.0 ! ! A11 A(5,2,19) 113.0138 -DE/DX = 0.0 ! ! A12 A(8,2,19) 110.0632 -DE/DX = 0.0 ! ! A13 A(1,3,4) 114.9744 -DE/DX = 0.0 ! ! A14 A(1,3,17) 119.0238 -DE/DX = 0.0 ! ! A15 A(4,3,17) 125.9837 -DE/DX = 0.0 ! ! A16 A(2,4,3) 116.1033 -DE/DX = 0.0 ! ! A17 A(2,4,18) 118.6726 -DE/DX = 0.0 ! ! A18 A(3,4,18) 125.2231 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.3586 -DE/DX = 0.0 ! ! A20 A(2,5,13) 122.6044 -DE/DX = 0.0 ! ! A21 A(6,5,13) 125.0336 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A23 A(1,6,10) 122.0535 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.5855 -DE/DX = 0.0 ! ! A25 A(1,7,8) 116.5648 -DE/DX = 0.0 ! ! A26 A(2,8,7) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,8,9) 107.0713 -DE/DX = 0.0 ! ! A28 A(7,8,9) 111.2815 -DE/DX = 0.0 ! ! A29 A(6,10,11) 123.5601 -DE/DX = 0.0 ! ! A30 A(6,10,12) 123.3897 -DE/DX = 0.0 ! ! A31 A(11,10,12) 113.0464 -DE/DX = 0.0 ! ! A32 A(5,13,14) 123.4198 -DE/DX = 0.0 ! ! A33 A(5,13,15) 123.6087 -DE/DX = 0.0 ! ! A34 A(14,13,15) 112.9636 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 128.2676 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -114.9856 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 177.3835 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -1.1618 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 50.4234 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -129.7475 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -65.3137 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 114.5154 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -179.9342 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) -0.1051 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -59.7407 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 57.258 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) 178.9076 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 50.7314 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -128.9053 -DE/DX = 0.0 ! ! D18 D(8,2,4,3) -60.6176 -DE/DX = 0.0 ! ! D19 D(8,2,4,18) 119.7456 -DE/DX = 0.0 ! ! D20 D(19,2,4,3) 178.9784 -DE/DX = 0.0 ! ! D21 D(19,2,4,18) -0.6584 -DE/DX = 0.0 ! ! D22 D(4,2,5,6) -50.006 -DE/DX = 0.0 ! ! D23 D(4,2,5,13) 130.632 -DE/DX = 0.0 ! ! D24 D(8,2,5,6) 61.8644 -DE/DX = 0.0 ! ! D25 D(8,2,5,13) -117.4975 -DE/DX = 0.0 ! ! D26 D(19,2,5,6) -178.7808 -DE/DX = 0.0 ! ! D27 D(19,2,5,13) 1.8572 -DE/DX = 0.0 ! ! D28 D(4,2,8,7) 53.7527 -DE/DX = 0.0 ! ! D29 D(4,2,8,9) 168.5741 -DE/DX = 0.0 ! ! D30 D(5,2,8,7) -61.9326 -DE/DX = 0.0 ! ! D31 D(5,2,8,9) 52.8888 -DE/DX = 0.0 ! ! D32 D(19,2,8,7) 176.7235 -DE/DX = 0.0 ! ! D33 D(19,2,8,9) -68.4551 -DE/DX = 0.0 ! ! D34 D(1,3,4,2) 2.0802 -DE/DX = 0.0 ! ! D35 D(1,3,4,18) -178.3099 -DE/DX = 0.0 ! ! D36 D(17,3,4,2) -179.4918 -DE/DX = 0.0 ! ! D37 D(17,3,4,18) 0.118 -DE/DX = 0.0 ! ! D38 D(2,5,6,1) -0.1377 -DE/DX = 0.0 ! ! D39 D(2,5,6,10) -179.9595 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 179.2059 -DE/DX = 0.0 ! ! D41 D(13,5,6,10) -0.616 -DE/DX = 0.0 ! ! D42 D(2,5,13,14) 178.7576 -DE/DX = 0.0 ! ! D43 D(2,5,13,15) -0.1516 -DE/DX = 0.0 ! ! D44 D(6,5,13,14) -0.5218 -DE/DX = 0.0 ! ! D45 D(6,5,13,15) -179.431 -DE/DX = 0.0 ! ! D46 D(1,6,10,11) -0.4674 -DE/DX = 0.0 ! ! D47 D(1,6,10,12) -179.7087 -DE/DX = 0.0 ! ! D48 D(5,6,10,11) 179.3383 -DE/DX = 0.0 ! ! D49 D(5,6,10,12) 0.0969 -DE/DX = 0.0 ! ! D50 D(1,7,8,2) 3.554 -DE/DX = 0.0 ! ! D51 D(1,7,8,9) -107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680145 1.242836 -0.706499 2 6 0 -0.426837 -0.171893 1.227552 3 6 0 0.463409 1.975295 0.601228 4 6 0 -0.122819 1.249750 1.566953 5 6 0 0.801047 -0.846324 0.664349 6 6 0 1.430805 -0.055971 -0.422884 7 8 0 -0.627757 0.909677 -1.219922 8 16 0 -1.604228 -0.076019 -0.233839 9 8 0 -1.718681 -1.420938 -0.779417 10 6 0 2.523809 -0.404405 -1.102362 11 1 0 2.949340 0.192712 -1.896745 12 1 0 3.069710 -1.321185 -0.922602 13 6 0 1.239297 -2.027890 1.105802 14 1 0 2.104789 -2.531407 0.699278 15 1 0 0.757415 -2.587861 1.893449 16 1 0 1.122586 1.858785 -1.514839 17 1 0 0.758520 3.010882 0.676622 18 1 0 -0.378773 1.614508 2.554086 19 1 0 -0.891979 -0.740677 2.052200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639587 0.000000 3 C 1.514470 2.407329 0.000000 4 C 2.411096 1.492879 1.342648 0.000000 5 C 2.501687 1.509885 2.842450 2.462062 0.000000 6 C 1.526705 2.487611 2.471983 2.842200 1.484362 7 O 1.444024 2.683335 2.375452 2.852593 2.945420 8 S 2.679766 1.879123 3.029909 2.682366 2.680570 9 O 3.585439 2.693863 4.266391 3.896768 2.960349 10 C 2.503839 3.766812 3.579168 4.106837 2.506885 11 H 2.769240 4.614405 3.949344 4.748967 3.500566 12 H 3.511542 4.262613 4.470083 4.795814 2.809046 13 C 3.780838 2.497108 4.108782 3.579238 1.335305 14 H 4.272088 3.500787 4.797302 4.473505 2.130838 15 H 4.630329 2.771781 4.751701 3.950781 2.132027 16 H 1.108404 3.747675 2.219420 3.379259 3.488533 17 H 2.246142 3.440734 1.079452 2.161257 3.857461 18 H 3.448313 2.225585 2.157103 1.083048 3.319454 19 H 3.743837 1.104499 3.364357 2.188349 2.191717 6 7 8 9 10 6 C 0.000000 7 O 2.409444 0.000000 8 S 3.040980 1.702190 0.000000 9 O 3.451015 2.610732 1.455872 0.000000 10 C 1.333325 3.416577 4.231177 4.374511 0.000000 11 H 2.130741 3.710492 4.855147 5.063863 1.081050 12 H 2.129905 4.328557 4.885748 4.791569 1.082038 13 C 2.502403 4.186189 3.700010 3.559785 3.026823 14 H 2.800230 4.794914 4.544937 4.247188 2.818798 15 H 3.497044 4.883088 4.051180 3.825829 4.106399 16 H 2.225681 2.012830 3.580494 4.401161 2.693621 17 H 3.326630 3.151779 3.992552 5.281818 4.236180 18 H 3.863602 3.847326 3.483123 4.703353 5.086315 19 H 3.462684 3.674270 2.484963 3.027250 4.661753 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 C 4.107384 2.822103 0.000000 14 H 3.856609 2.241920 1.080679 0.000000 15 H 5.186684 3.857632 1.079892 1.801291 0.000000 16 H 2.501735 3.775479 4.689095 5.014063 5.614484 17 H 4.400454 5.163906 5.079820 5.703502 5.729450 18 H 5.736526 5.709439 4.240606 5.176583 4.403097 19 H 5.587585 4.988127 2.663629 3.744026 2.481489 16 17 18 19 16 H 0.000000 17 H 2.502473 0.000000 18 H 4.343949 2.601570 0.000000 19 H 4.851745 4.323258 2.462146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459717 -1.404294 -0.528133 2 6 0 0.458297 0.401431 1.164211 3 6 0 -0.139611 -1.910895 0.862733 4 6 0 0.349393 -0.986057 1.704310 5 6 0 -0.851960 0.822205 0.542980 6 6 0 -1.376084 -0.189025 -0.408880 7 8 0 0.788907 -0.976902 -1.114206 8 16 0 1.629879 0.257551 -0.297910 9 8 0 1.560080 1.515807 -1.026939 10 6 0 -2.509634 -0.086670 -1.103390 11 1 0 -2.855664 -0.840239 -1.796981 12 1 0 -3.172469 0.766159 -1.039057 13 6 0 -1.442163 1.985794 0.827169 14 1 0 -2.369541 2.308651 0.375945 15 1 0 -1.035351 2.709399 1.517869 16 1 0 -0.820057 -2.180530 -1.232528 17 1 0 -0.292870 -2.955437 1.087809 18 1 0 0.657331 -1.171667 2.725934 19 1 0 0.847542 1.136670 1.890729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572616 1.1201246 0.9691573 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912294 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.572395 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.822540 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 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 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.821077 Mulliken charges: 1 1 C 0.156561 2 C -0.414659 3 C -0.250173 4 C -0.095680 5 C 0.087706 6 C -0.047123 7 O -0.572395 8 S 1.177460 9 O -0.652713 10 C -0.311786 11 H 0.156917 12 H 0.160702 13 C -0.360114 14 H 0.162771 15 H 0.160813 16 H 0.148924 17 H 0.164195 18 H 0.149671 19 H 0.178923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.235736 3 C -0.085978 4 C 0.053991 5 C 0.087706 6 C -0.047123 7 O -0.572395 8 S 1.177460 9 O -0.652713 10 C 0.005833 13 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268302074D+02 E-N=-6.337255001008D+02 KE=-3.453672777324D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|SPK15|26-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||DA2_exo product||0,1|C,0.6801445955,1.24283643,-0.7064994089|C,-0.4268365494,- 0.171892686,1.227551691|C,0.4634090388,1.9752950265,0.6012279725|C,-0. 1228186991,1.2497501599,1.5669528279|C,0.8010466873,-0.8463244886,0.66 43492471|C,1.4308046756,-0.0559710541,-0.4228838905|O,-0.6277574019,0. 9096765109,-1.219921928|S,-1.6042278412,-0.0760187707,-0.2338386563|O, -1.7186805773,-1.4209379508,-0.779417135|C,2.5238088516,-0.404405276,- 1.1023622363|H,2.949340051,0.1927124594,-1.8967447671|H,3.0697099119,- 1.3211851202,-0.9226024885|C,1.2392970287,-2.027889944,1.1058015036|H, 2.1047893122,-2.5314074871,0.6992779889|H,0.7574145091,-2.5878606508,1 .893449287|H,1.1225860454,1.8587848091,-1.5148385628|H,0.7585199128,3. 0108824316,0.6766220542|H,-0.3787729542,1.6145077038,2.5540858909|H,-0 .8919785969,-0.7406771031,2.0521996104||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0323589|RMSD=6.709e-009|RMSF=7.876e-006|Dipole=0.4067615,0. 7350808,1.2793751|PG=C01 [X(C8H8O2S1)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:20:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.chk" -------------- DA2_exoproduct -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6801445955,1.24283643,-0.7064994089 C,0,-0.4268365494,-0.171892686,1.227551691 C,0,0.4634090388,1.9752950265,0.6012279725 C,0,-0.1228186991,1.2497501599,1.5669528279 C,0,0.8010466873,-0.8463244886,0.6643492471 C,0,1.4308046756,-0.0559710541,-0.4228838905 O,0,-0.6277574019,0.9096765109,-1.219921928 S,0,-1.6042278412,-0.0760187707,-0.2338386563 O,0,-1.7186805773,-1.4209379508,-0.779417135 C,0,2.5238088516,-0.404405276,-1.1023622363 H,0,2.949340051,0.1927124594,-1.8967447671 H,0,3.0697099119,-1.3211851202,-0.9226024885 C,0,1.2392970287,-2.027889944,1.1058015036 H,0,2.1047893122,-2.5314074871,0.6992779889 H,0,0.7574145091,-2.5878606508,1.893449287 H,0,1.1225860454,1.8587848091,-1.5148385628 H,0,0.7585199128,3.0108824316,0.6766220542 H,0,-0.3787729542,1.6145077038,2.5540858909 H,0,-0.8919785969,-0.7406771031,2.0521996104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5267 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.444 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1084 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4929 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.8791 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.1045 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0795 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.083 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.3333 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.7022 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.082 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 108.7476 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 106.7967 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 114.714 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3675 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 114.3284 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 103.3239 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 110.1547 calculate D2E/DX2 analytically ! ! A8 A(4,2,8) 104.8221 calculate D2E/DX2 analytically ! ! A9 A(4,2,19) 113.9799 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 104.0188 calculate D2E/DX2 analytically ! ! A11 A(5,2,19) 113.0138 calculate D2E/DX2 analytically ! ! A12 A(8,2,19) 110.0632 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 114.9744 calculate D2E/DX2 analytically ! ! A14 A(1,3,17) 119.0238 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 125.9837 calculate D2E/DX2 analytically ! ! A16 A(2,4,3) 116.1033 calculate D2E/DX2 analytically ! ! A17 A(2,4,18) 118.6726 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 125.2231 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.3586 calculate D2E/DX2 analytically ! ! A20 A(2,5,13) 122.6044 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 125.0336 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 112.3607 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 122.0535 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.5855 calculate D2E/DX2 analytically ! ! A25 A(1,7,8) 116.5648 calculate D2E/DX2 analytically ! ! A26 A(2,8,7) 96.9288 calculate D2E/DX2 analytically ! ! A27 A(2,8,9) 107.0713 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 111.2815 calculate D2E/DX2 analytically ! ! A29 A(6,10,11) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(6,10,12) 123.3897 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(5,13,14) 123.4198 calculate D2E/DX2 analytically ! ! A33 A(5,13,15) 123.6087 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -53.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 128.2676 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 63.5596 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -114.9856 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 177.3835 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -1.1618 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 50.4234 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -129.7475 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -65.3137 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 114.5154 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -179.9342 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) -0.1051 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -59.7407 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 57.258 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) 178.9076 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 50.7314 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -128.9053 calculate D2E/DX2 analytically ! ! D18 D(8,2,4,3) -60.6176 calculate D2E/DX2 analytically ! ! D19 D(8,2,4,18) 119.7456 calculate D2E/DX2 analytically ! ! D20 D(19,2,4,3) 178.9784 calculate D2E/DX2 analytically ! ! D21 D(19,2,4,18) -0.6584 calculate D2E/DX2 analytically ! ! D22 D(4,2,5,6) -50.006 calculate D2E/DX2 analytically ! ! D23 D(4,2,5,13) 130.632 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,6) 61.8644 calculate D2E/DX2 analytically ! ! D25 D(8,2,5,13) -117.4975 calculate D2E/DX2 analytically ! ! D26 D(19,2,5,6) -178.7808 calculate D2E/DX2 analytically ! ! D27 D(19,2,5,13) 1.8572 calculate D2E/DX2 analytically ! ! D28 D(4,2,8,7) 53.7527 calculate D2E/DX2 analytically ! ! D29 D(4,2,8,9) 168.5741 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,7) -61.9326 calculate D2E/DX2 analytically ! ! D31 D(5,2,8,9) 52.8888 calculate D2E/DX2 analytically ! ! D32 D(19,2,8,7) 176.7235 calculate D2E/DX2 analytically ! ! D33 D(19,2,8,9) -68.4551 calculate D2E/DX2 analytically ! ! D34 D(1,3,4,2) 2.0802 calculate D2E/DX2 analytically ! ! D35 D(1,3,4,18) -178.3099 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,2) -179.4918 calculate D2E/DX2 analytically ! ! D37 D(17,3,4,18) 0.118 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,1) -0.1377 calculate D2E/DX2 analytically ! ! D39 D(2,5,6,10) -179.9595 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) 179.2059 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,10) -0.616 calculate D2E/DX2 analytically ! ! D42 D(2,5,13,14) 178.7576 calculate D2E/DX2 analytically ! ! D43 D(2,5,13,15) -0.1516 calculate D2E/DX2 analytically ! ! D44 D(6,5,13,14) -0.5218 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,15) -179.431 calculate D2E/DX2 analytically ! ! D46 D(1,6,10,11) -0.4674 calculate D2E/DX2 analytically ! ! D47 D(1,6,10,12) -179.7087 calculate D2E/DX2 analytically ! ! D48 D(5,6,10,11) 179.3383 calculate D2E/DX2 analytically ! ! D49 D(5,6,10,12) 0.0969 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(1,7,8,9) -107.835 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 0.680145 1.242836 -0.706499 2 6 0 -0.426837 -0.171893 1.227552 3 6 0 0.463409 1.975295 0.601228 4 6 0 -0.122819 1.249750 1.566953 5 6 0 0.801047 -0.846324 0.664349 6 6 0 1.430805 -0.055971 -0.422884 7 8 0 -0.627757 0.909677 -1.219922 8 16 0 -1.604228 -0.076019 -0.233839 9 8 0 -1.718681 -1.420938 -0.779417 10 6 0 2.523809 -0.404405 -1.102362 11 1 0 2.949340 0.192712 -1.896745 12 1 0 3.069710 -1.321185 -0.922602 13 6 0 1.239297 -2.027890 1.105802 14 1 0 2.104789 -2.531407 0.699278 15 1 0 0.757415 -2.587861 1.893449 16 1 0 1.122586 1.858785 -1.514839 17 1 0 0.758520 3.010882 0.676622 18 1 0 -0.378773 1.614508 2.554086 19 1 0 -0.891979 -0.740677 2.052200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639587 0.000000 3 C 1.514470 2.407329 0.000000 4 C 2.411096 1.492879 1.342648 0.000000 5 C 2.501687 1.509885 2.842450 2.462062 0.000000 6 C 1.526705 2.487611 2.471983 2.842200 1.484362 7 O 1.444024 2.683335 2.375452 2.852593 2.945420 8 S 2.679766 1.879123 3.029909 2.682366 2.680570 9 O 3.585439 2.693863 4.266391 3.896768 2.960349 10 C 2.503839 3.766812 3.579168 4.106837 2.506885 11 H 2.769240 4.614405 3.949344 4.748967 3.500566 12 H 3.511542 4.262613 4.470083 4.795814 2.809046 13 C 3.780838 2.497108 4.108782 3.579238 1.335305 14 H 4.272088 3.500787 4.797302 4.473505 2.130838 15 H 4.630329 2.771781 4.751701 3.950781 2.132027 16 H 1.108404 3.747675 2.219420 3.379259 3.488533 17 H 2.246142 3.440734 1.079452 2.161257 3.857461 18 H 3.448313 2.225585 2.157103 1.083048 3.319454 19 H 3.743837 1.104499 3.364357 2.188349 2.191717 6 7 8 9 10 6 C 0.000000 7 O 2.409444 0.000000 8 S 3.040980 1.702190 0.000000 9 O 3.451015 2.610732 1.455872 0.000000 10 C 1.333325 3.416577 4.231177 4.374511 0.000000 11 H 2.130741 3.710492 4.855147 5.063863 1.081050 12 H 2.129905 4.328557 4.885748 4.791569 1.082038 13 C 2.502403 4.186189 3.700010 3.559785 3.026823 14 H 2.800230 4.794914 4.544937 4.247188 2.818798 15 H 3.497044 4.883088 4.051180 3.825829 4.106399 16 H 2.225681 2.012830 3.580494 4.401161 2.693621 17 H 3.326630 3.151779 3.992552 5.281818 4.236180 18 H 3.863602 3.847326 3.483123 4.703353 5.086315 19 H 3.462684 3.674270 2.484963 3.027250 4.661753 11 12 13 14 15 11 H 0.000000 12 H 1.804253 0.000000 13 C 4.107384 2.822103 0.000000 14 H 3.856609 2.241920 1.080679 0.000000 15 H 5.186684 3.857632 1.079892 1.801291 0.000000 16 H 2.501735 3.775479 4.689095 5.014063 5.614484 17 H 4.400454 5.163906 5.079820 5.703502 5.729450 18 H 5.736526 5.709439 4.240606 5.176583 4.403097 19 H 5.587585 4.988127 2.663629 3.744026 2.481489 16 17 18 19 16 H 0.000000 17 H 2.502473 0.000000 18 H 4.343949 2.601570 0.000000 19 H 4.851745 4.323258 2.462146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459717 -1.404294 -0.528133 2 6 0 0.458297 0.401431 1.164211 3 6 0 -0.139611 -1.910895 0.862733 4 6 0 0.349393 -0.986057 1.704310 5 6 0 -0.851960 0.822205 0.542980 6 6 0 -1.376084 -0.189025 -0.408880 7 8 0 0.788907 -0.976902 -1.114206 8 16 0 1.629879 0.257551 -0.297910 9 8 0 1.560080 1.515807 -1.026939 10 6 0 -2.509634 -0.086670 -1.103390 11 1 0 -2.855664 -0.840239 -1.796981 12 1 0 -3.172469 0.766159 -1.039057 13 6 0 -1.442163 1.985794 0.827169 14 1 0 -2.369541 2.308651 0.375945 15 1 0 -1.035351 2.709399 1.517869 16 1 0 -0.820057 -2.180530 -1.232528 17 1 0 -0.292870 -2.955437 1.087809 18 1 0 0.657331 -1.171667 2.725934 19 1 0 0.847542 1.136670 1.890729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572616 1.1201246 0.9691573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268302074 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS\DielsAlder2_exoproduct.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) = -0.323588811996E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912294 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.572395 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.822540 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 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 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.821077 Mulliken charges: 1 1 C 0.156561 2 C -0.414659 3 C -0.250173 4 C -0.095680 5 C 0.087706 6 C -0.047123 7 O -0.572395 8 S 1.177460 9 O -0.652713 10 C -0.311786 11 H 0.156917 12 H 0.160702 13 C -0.360114 14 H 0.162771 15 H 0.160813 16 H 0.148924 17 H 0.164195 18 H 0.149671 19 H 0.178923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.235736 3 C -0.085978 4 C 0.053991 5 C 0.087706 6 C -0.047123 7 O -0.572395 8 S 1.177460 9 O -0.652713 10 C 0.005833 13 C -0.036530 APT charges: 1 1 C 0.368577 2 C -0.547229 3 C -0.365460 4 C -0.051667 5 C 0.177799 6 C -0.046814 7 O -0.772970 8 S 1.409616 9 O -0.714674 10 C -0.393365 11 H 0.202104 12 H 0.170109 13 C -0.468797 14 H 0.175469 15 H 0.205941 16 H 0.104675 17 H 0.202666 18 H 0.173206 19 H 0.170822 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473252 2 C -0.376407 3 C -0.162794 4 C 0.121539 5 C 0.177799 6 C -0.046814 7 O -0.772970 8 S 1.409616 9 O -0.714674 10 C -0.021153 13 C -0.087387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268302074D+02 E-N=-6.337255001446D+02 KE=-3.453672777529D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5160 -0.7560 -0.0906 0.1480 0.2651 0.7360 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514436 11.5906494 24.4037002 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6703 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 4 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 5 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 6 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 7 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 8 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 9 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 10 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 11 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 12 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 13 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 14 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 15 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 16 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 17 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 18 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 19 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7520 Red. masses -- 7.0802 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 4 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 5 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 6 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 7 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 8 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 9 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 12 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 13 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 14 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 15 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 16 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 17 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 18 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 19 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 7 8 9 A A A Frequencies -- 345.4410 363.7085 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0481 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 4 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 5 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 6 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 7 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 8 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 9 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 12 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 13 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 14 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 16 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 17 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 18 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 19 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 4 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 5 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 6 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 7 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 8 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 9 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 12 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 13 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 14 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 17 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 18 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 19 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 14 15 A A A Frequencies -- 562.0278 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 3 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 4 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 5 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 6 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 7 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 8 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 9 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 11 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 12 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 13 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 14 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 15 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 16 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 17 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 18 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 19 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 16 17 18 A A A Frequencies -- 630.4324 698.0356 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8103 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 4 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 5 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 6 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 7 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 8 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 9 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 10 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 12 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 13 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 14 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 15 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 17 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 18 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 19 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 4 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 5 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 6 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 7 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 8 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 12 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 13 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 14 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 17 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 18 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 19 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 0.02 0.00 2 6 -0.08 -0.05 -0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 3 6 0.05 0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 4 6 -0.01 0.02 0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 5 6 0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 6 6 -0.01 0.05 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 7 8 0.02 0.03 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 8 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 0.12 0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 11 1 0.47 -0.26 0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 12 1 -0.41 -0.20 -0.38 0.21 0.09 0.19 0.02 0.01 0.03 13 6 0.03 0.00 0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 14 1 0.01 -0.18 -0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 15 1 -0.11 0.10 -0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 16 1 0.11 -0.15 -0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 17 1 -0.13 0.10 0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 18 1 0.18 0.05 -0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 19 1 -0.12 0.01 -0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 25 26 27 A A A Frequencies -- 1029.6130 1035.9537 1042.0023 Red. masses -- 1.3837 3.1412 1.4158 Frc consts -- 0.8642 1.9862 0.9057 IR Inten -- 15.1395 66.3656 132.8079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 5 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 6 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 7 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 8 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 11 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 12 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 13 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 14 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 15 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 16 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 17 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 18 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 19 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 28 29 30 A A A Frequencies -- 1060.8693 1074.0077 1091.9268 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5109 138.7822 118.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 4 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 5 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 6 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 7 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 8 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 9 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 12 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 13 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 14 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 15 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 16 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 17 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 18 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 19 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 31 32 33 A A A Frequencies -- 1118.4908 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3552 3.5693 6.1176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.01 0.06 -0.01 0.03 -0.03 -0.01 0.01 2 6 0.14 0.10 -0.06 0.05 -0.03 -0.01 -0.04 0.00 -0.04 3 6 0.00 -0.04 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.02 4 6 -0.02 -0.06 0.08 -0.01 0.01 0.00 0.00 -0.02 0.00 5 6 -0.04 -0.02 0.00 -0.05 -0.01 -0.04 0.09 0.02 0.07 6 6 0.01 -0.02 -0.01 0.00 0.02 0.01 -0.03 0.12 0.05 7 8 0.06 0.03 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 8 16 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 1 0.04 -0.03 0.03 -0.01 0.01 -0.01 -0.15 0.08 -0.05 12 1 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.12 0.06 0.12 13 6 0.01 0.03 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.03 14 1 0.00 0.01 0.00 0.00 -0.04 -0.03 0.00 0.10 0.06 15 1 -0.12 0.07 0.03 -0.06 0.06 -0.01 0.15 -0.14 0.01 16 1 -0.16 -0.04 0.08 -0.12 0.30 -0.22 0.70 -0.30 -0.05 17 1 -0.17 -0.10 -0.39 0.22 0.09 0.51 0.01 0.01 0.09 18 1 0.09 -0.08 0.03 -0.12 -0.62 -0.08 -0.04 -0.10 0.00 19 1 -0.73 0.29 0.21 -0.22 0.21 -0.10 -0.32 0.31 -0.18 34 35 36 A A A Frequencies -- 1198.6419 1225.2984 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4613 13.9248 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 4 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 5 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 6 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 7 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 8 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 12 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 13 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 14 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 17 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 18 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 19 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 37 38 39 A A A Frequencies -- 1311.3356 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4338 0.2458 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 4 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 5 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 6 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 11 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 12 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 13 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 14 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 15 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 16 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 17 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 18 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 19 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 40 41 42 A A A Frequencies -- 1350.8160 1736.9563 1790.8905 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 3 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 4 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 5 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 6 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 7 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 12 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 13 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 14 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 15 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 16 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 17 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 18 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 19 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 43 44 45 A A A Frequencies -- 1803.4507 2705.5046 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.03 0.05 0.04 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 0.01 0.01 0.01 12 1 -0.16 0.22 0.02 0.04 -0.04 0.00 -0.02 0.02 0.00 13 6 -0.09 0.19 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 -0.10 0.03 -0.05 0.00 0.00 0.00 0.16 -0.06 0.07 15 1 0.01 0.10 0.07 0.00 0.00 0.00 0.07 0.15 0.14 16 1 0.09 -0.04 0.03 0.34 0.70 0.62 0.02 0.03 0.03 17 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 -0.02 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 -0.02 0.10 19 1 0.03 -0.06 -0.01 0.02 0.03 0.03 -0.34 -0.63 -0.62 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9150 100.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 12 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 14 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 15 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 16 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 18 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 19 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4836 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.04 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 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 11 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 12 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 13 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 14 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 15 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 16 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 17 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 18 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 19 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 ------------------- - 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 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692931611.196871862.17568 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554631 Total V=0 0.104883D+17 16.020703 36.889033 Vib (Bot) 0.235172D-59 -59.628615 -137.299959 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015799 0.000003779 0.000016762 2 6 0.000001928 0.000008606 0.000015856 3 6 -0.000001543 -0.000006422 -0.000008015 4 6 -0.000003664 -0.000006913 0.000001628 5 6 0.000008743 -0.000005762 -0.000013540 6 6 0.000002450 -0.000003394 0.000001061 7 8 -0.000019513 -0.000001715 0.000000578 8 16 -0.000001194 0.000028109 -0.000014526 9 8 -0.000002804 -0.000025818 -0.000002034 10 6 0.000002658 0.000000431 0.000005106 11 1 -0.000000922 -0.000000017 -0.000000074 12 1 -0.000003278 -0.000001204 -0.000002028 13 6 -0.000003971 0.000002401 -0.000001122 14 1 0.000000734 0.000000693 0.000000279 15 1 0.000001523 0.000001326 0.000001418 16 1 0.000000779 0.000001375 -0.000002780 17 1 -0.000000985 0.000003449 0.000001102 18 1 0.000000867 0.000000525 -0.000000482 19 1 0.000002394 0.000000552 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028109 RMS 0.000007875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024834 RMS 0.000003975 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R3 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R4 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R5 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R6 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R7 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R8 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R9 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R10 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R11 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R13 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R14 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R15 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R16 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A2 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A3 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A4 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A5 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A6 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A7 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A8 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A9 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A10 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A11 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A12 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A13 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A14 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A15 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A16 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A17 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A18 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A19 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A20 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A21 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A22 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A23 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A24 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A25 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A26 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A27 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A28 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D2 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D3 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D4 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D5 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D6 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D7 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D8 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D9 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D10 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D11 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D12 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D13 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D14 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D15 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D16 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D17 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D18 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D19 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D20 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D21 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D22 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D23 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D24 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D25 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D26 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D27 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D28 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D29 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D30 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D31 0.92308 0.00000 0.00000 0.00008 0.00008 0.92316 D32 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D33 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D34 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D35 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D36 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D37 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D38 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D39 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D40 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D41 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D42 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D43 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D44 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D45 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D46 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D47 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D48 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D49 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.538531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,7) 1.444 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1084 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4929 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5099 -DE/DX = 0.0 ! ! R7 R(2,8) 1.8791 -DE/DX = 0.0 ! ! R8 R(2,19) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3426 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0795 -DE/DX = 0.0 ! ! R11 R(4,18) 1.083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4844 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3353 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3333 -DE/DX = 0.0 ! ! R15 R(7,8) 1.7022 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4559 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0811 -DE/DX = 0.0 ! ! R18 R(10,12) 1.082 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0807 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0799 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.7476 -DE/DX = 0.0 ! ! A2 A(3,1,7) 106.7967 -DE/DX = 0.0 ! ! A3 A(3,1,16) 114.714 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3675 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.3284 -DE/DX = 0.0 ! ! A6 A(7,1,16) 103.3239 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.1547 -DE/DX = 0.0 ! ! A8 A(4,2,8) 104.8221 -DE/DX = 0.0 ! ! A9 A(4,2,19) 113.9799 -DE/DX = 0.0 ! ! A10 A(5,2,8) 104.0188 -DE/DX = 0.0 ! ! A11 A(5,2,19) 113.0138 -DE/DX = 0.0 ! ! A12 A(8,2,19) 110.0632 -DE/DX = 0.0 ! ! A13 A(1,3,4) 114.9744 -DE/DX = 0.0 ! ! A14 A(1,3,17) 119.0238 -DE/DX = 0.0 ! ! A15 A(4,3,17) 125.9837 -DE/DX = 0.0 ! ! A16 A(2,4,3) 116.1033 -DE/DX = 0.0 ! ! A17 A(2,4,18) 118.6726 -DE/DX = 0.0 ! ! A18 A(3,4,18) 125.2231 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.3586 -DE/DX = 0.0 ! ! A20 A(2,5,13) 122.6044 -DE/DX = 0.0 ! ! A21 A(6,5,13) 125.0336 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A23 A(1,6,10) 122.0535 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.5855 -DE/DX = 0.0 ! ! A25 A(1,7,8) 116.5648 -DE/DX = 0.0 ! ! A26 A(2,8,7) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,8,9) 107.0713 -DE/DX = 0.0 ! ! A28 A(7,8,9) 111.2815 -DE/DX = 0.0 ! ! A29 A(6,10,11) 123.5601 -DE/DX = 0.0 ! ! A30 A(6,10,12) 123.3897 -DE/DX = 0.0 ! ! A31 A(11,10,12) 113.0464 -DE/DX = 0.0 ! ! A32 A(5,13,14) 123.4198 -DE/DX = 0.0 ! ! A33 A(5,13,15) 123.6087 -DE/DX = 0.0 ! ! A34 A(14,13,15) 112.9636 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 128.2676 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -114.9856 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 177.3835 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -1.1618 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 50.4234 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -129.7475 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -65.3137 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 114.5154 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -179.9342 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) -0.1051 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -59.7407 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 57.258 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) 178.9076 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 50.7314 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -128.9053 -DE/DX = 0.0 ! ! D18 D(8,2,4,3) -60.6176 -DE/DX = 0.0 ! ! D19 D(8,2,4,18) 119.7456 -DE/DX = 0.0 ! ! D20 D(19,2,4,3) 178.9784 -DE/DX = 0.0 ! ! D21 D(19,2,4,18) -0.6584 -DE/DX = 0.0 ! ! D22 D(4,2,5,6) -50.006 -DE/DX = 0.0 ! ! D23 D(4,2,5,13) 130.632 -DE/DX = 0.0 ! ! D24 D(8,2,5,6) 61.8644 -DE/DX = 0.0 ! ! D25 D(8,2,5,13) -117.4975 -DE/DX = 0.0 ! ! D26 D(19,2,5,6) -178.7808 -DE/DX = 0.0 ! ! D27 D(19,2,5,13) 1.8572 -DE/DX = 0.0 ! ! D28 D(4,2,8,7) 53.7527 -DE/DX = 0.0 ! ! D29 D(4,2,8,9) 168.5741 -DE/DX = 0.0 ! ! D30 D(5,2,8,7) -61.9326 -DE/DX = 0.0 ! ! D31 D(5,2,8,9) 52.8888 -DE/DX = 0.0 ! ! D32 D(19,2,8,7) 176.7235 -DE/DX = 0.0 ! ! D33 D(19,2,8,9) -68.4551 -DE/DX = 0.0 ! ! D34 D(1,3,4,2) 2.0802 -DE/DX = 0.0 ! ! D35 D(1,3,4,18) -178.3099 -DE/DX = 0.0 ! ! D36 D(17,3,4,2) -179.4918 -DE/DX = 0.0 ! ! D37 D(17,3,4,18) 0.118 -DE/DX = 0.0 ! ! D38 D(2,5,6,1) -0.1377 -DE/DX = 0.0 ! ! D39 D(2,5,6,10) -179.9595 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 179.2059 -DE/DX = 0.0 ! ! D41 D(13,5,6,10) -0.616 -DE/DX = 0.0 ! ! D42 D(2,5,13,14) 178.7576 -DE/DX = 0.0 ! ! D43 D(2,5,13,15) -0.1516 -DE/DX = 0.0 ! ! D44 D(6,5,13,14) -0.5218 -DE/DX = 0.0 ! ! D45 D(6,5,13,15) -179.431 -DE/DX = 0.0 ! ! D46 D(1,6,10,11) -0.4674 -DE/DX = 0.0 ! ! D47 D(1,6,10,12) -179.7087 -DE/DX = 0.0 ! ! D48 D(5,6,10,11) 179.3383 -DE/DX = 0.0 ! ! D49 D(5,6,10,12) 0.0969 -DE/DX = 0.0 ! ! D50 D(1,7,8,2) 3.554 -DE/DX = 0.0 ! ! D51 D(1,7,8,9) -107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|SPK15|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||DA 2_exoproduct||0,1|C,0.6801445955,1.24283643,-0.7064994089|C,-0.4268365 494,-0.171892686,1.227551691|C,0.4634090388,1.9752950265,0.6012279725| C,-0.1228186991,1.2497501599,1.5669528279|C,0.8010466873,-0.8463244886 ,0.6643492471|C,1.4308046756,-0.0559710541,-0.4228838905|O,-0.62775740 19,0.9096765109,-1.219921928|S,-1.6042278412,-0.0760187707,-0.23383865 63|O,-1.7186805773,-1.4209379508,-0.779417135|C,2.5238088516,-0.404405 276,-1.1023622363|H,2.949340051,0.1927124594,-1.8967447671|H,3.0697099 119,-1.3211851202,-0.9226024885|C,1.2392970287,-2.027889944,1.10580150 36|H,2.1047893122,-2.5314074871,0.6992779889|H,0.7574145091,-2.5878606 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:20:34 2018.