Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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; --------------------------------------------------- exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23566 -0.82834 0.00044 C 0.13714 -0.82834 0.00044 C 0.85908 0.39678 0.00044 C 0.14121 1.62064 0.00081 C -1.28021 1.59127 0.00096 C -1.95171 0.39329 0.00067 H -1.79639 -1.77469 0.00036 H 0.70193 -1.77267 0.00021 C 0.8642 2.8455 0.02653 H -1.82745 2.54573 0.00104 H -3.05135 0.36693 0.00077 O 2.24775 3.18773 -1.37656 S 2.89744 1.98349 -1.74181 O 2.13021 0.77902 -2.08869 H 1.93415 2.8353 0.02632 H 0.33806 3.777 0.0461 C 2.21376 0.42506 -0.02422 H 2.73284 1.36061 -0.0382 H 2.76616 -0.4913 -0.02973 Add virtual bond connecting atoms H15 and O12 Dist= 2.80D+00. The following ModRedundant input section has been read: B 9 12 F B 13 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,9) 1.4226 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,10) 1.1002 estimate D2E/DX2 ! ! R12 R(6,11) 1.1 estimate D2E/DX2 ! ! R13 R(9,12) 2.0 Frozen ! ! R14 R(9,15) 1.07 estimate D2E/DX2 ! ! R15 R(9,16) 1.07 estimate D2E/DX2 ! ! R16 R(12,13) 1.4162 estimate D2E/DX2 ! ! R17 R(12,15) 1.4801 estimate D2E/DX2 ! ! R18 R(13,14) 1.4696 estimate D2E/DX2 ! ! R19 R(13,17) 2.4179 Frozen ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7001 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.1931 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.049 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.7298 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,10) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,11) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.6457 estimate D2E/DX2 ! ! A19 A(4,9,15) 120.0 estimate D2E/DX2 ! ! A20 A(4,9,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,9,16) 120.0 estimate D2E/DX2 ! ! A22 A(13,12,15) 98.0005 estimate D2E/DX2 ! ! A23 A(12,13,14) 121.2176 estimate D2E/DX2 ! ! A24 A(9,15,12) 102.1101 estimate D2E/DX2 ! ! A25 A(3,17,18) 120.2269 estimate D2E/DX2 ! ! A26 A(3,17,19) 119.8865 estimate D2E/DX2 ! ! A27 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,11) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.7744 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 1.212 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 178.8147 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.8127 estimate D2E/DX2 ! ! D16 D(17,3,4,9) -2.3631 estimate D2E/DX2 ! ! D17 D(2,3,17,18) 179.0968 estimate D2E/DX2 ! ! D18 D(2,3,17,19) -0.9032 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 0.3065 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -179.6935 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -179.9878 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -178.7956 estimate D2E/DX2 ! ! D24 D(9,4,5,10) 1.2207 estimate D2E/DX2 ! ! D25 D(3,4,9,15) 1.1701 estimate D2E/DX2 ! ! D26 D(3,4,9,16) -178.8299 estimate D2E/DX2 ! ! D27 D(5,4,9,15) 179.9635 estimate D2E/DX2 ! ! D28 D(5,4,9,16) -0.0365 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.999 estimate D2E/DX2 ! ! D31 D(10,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(10,5,6,11) -0.0156 estimate D2E/DX2 ! ! D33 D(4,9,15,12) 103.0137 estimate D2E/DX2 ! ! D34 D(16,9,15,12) -76.9863 estimate D2E/DX2 ! ! D35 D(15,12,13,14) 79.5102 estimate D2E/DX2 ! ! D36 D(13,12,15,9) -116.8752 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 94 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235662 -0.828344 0.000439 2 6 0 0.137139 -0.828344 0.000439 3 6 0 0.859077 0.396777 0.000439 4 6 0 0.141207 1.620643 0.000809 5 6 0 -1.280209 1.591270 0.000963 6 6 0 -1.951714 0.393295 0.000673 7 1 0 -1.796393 -1.774690 0.000359 8 1 0 0.701928 -1.772666 0.000211 9 6 0 0.864201 2.845502 0.026534 10 1 0 -1.827450 2.545726 0.001045 11 1 0 -3.051351 0.366928 0.000775 12 8 0 2.247751 3.187731 -1.376559 13 16 0 2.897441 1.983494 -1.741814 14 8 0 2.130212 0.779021 -2.088694 15 1 0 1.934152 2.835300 0.026320 16 1 0 0.338062 3.777004 0.046098 17 6 0 2.213757 0.425060 -0.024223 18 1 0 2.732843 1.360610 -0.038205 19 1 0 2.766157 -0.491305 -0.029731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 C 4.231696 3.745190 2.448870 1.422555 2.484401 10 H 3.425575 3.904351 3.440263 2.175176 1.100209 11 H 2.173799 3.405164 3.910542 3.429902 2.153127 12 O 5.491734 4.741272 3.407926 2.964866 4.110080 13 S 5.293810 4.308265 3.115774 3.281040 4.543553 14 O 4.275185 3.304609 2.475151 3.005078 4.081346 15 H 4.844655 4.080713 2.665118 2.165802 3.446792 16 H 4.867024 4.609955 3.420450 2.165802 2.719977 17 C 3.670167 2.425691 1.355200 2.392804 3.683542 18 H 4.532334 3.395688 2.107479 2.604941 4.019866 19 H 4.016101 2.650706 2.103938 3.369216 4.550949 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 C 3.734082 5.331569 4.621093 0.000000 10 H 2.156015 4.320528 5.004624 2.708413 0.000000 11 H 1.099953 2.482226 4.320297 4.634171 2.499019 12 O 5.228876 6.548024 5.374998 2.000000 4.349393 13 S 5.392523 6.260287 4.686542 2.829165 5.067372 14 O 4.601778 5.128724 3.593693 3.216725 4.811584 15 H 4.589554 5.930401 4.769949 1.070000 3.772816 16 H 4.085906 5.948050 5.561775 1.070000 2.491489 17 C 4.165667 4.573927 2.667626 2.771718 4.563904 18 H 4.783543 5.508682 3.734102 2.387659 4.711933 19 H 4.800182 4.739710 2.429779 3.841208 5.506880 11 12 13 14 15 11 H 0.000000 12 O 6.159095 0.000000 13 S 6.406093 1.416225 0.000000 14 O 5.602169 2.514525 1.469600 0.000000 15 H 5.563161 1.480074 2.186274 2.956351 0.000000 16 H 4.808201 2.453183 3.600517 4.093536 1.853294 17 C 5.265489 3.076088 2.417904 2.096262 2.426930 18 H 5.869057 2.316220 1.821362 2.214931 1.678326 19 H 5.880552 3.951960 3.012158 2.501497 3.429529 16 17 18 19 16 H 0.000000 17 C 3.841706 0.000000 18 H 3.403092 1.070000 0.000000 19 H 4.911196 1.070000 1.852234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910463 -0.763170 -0.262068 2 6 0 -1.778157 -1.359788 0.234431 3 6 0 -0.626203 -0.582890 0.536999 4 6 0 -0.662519 0.818682 0.319136 5 6 0 -1.848318 1.410300 -0.195796 6 6 0 -2.946245 0.635610 -0.479475 7 1 0 -3.802796 -1.361963 -0.496971 8 1 0 -1.741174 -2.445950 0.406523 9 6 0 0.481526 1.598397 0.646045 10 1 0 -1.866174 2.497837 -0.361335 11 1 0 -3.865253 1.090053 -0.877976 12 8 0 2.250544 1.110441 -0.149237 13 16 0 2.362391 -0.293782 -0.295328 14 8 0 1.299247 -1.079918 -0.936764 15 1 0 1.359476 1.124285 1.032467 16 1 0 0.464089 2.658985 0.505512 17 6 0 0.512308 -1.149817 1.004924 18 1 0 1.370121 -0.544453 1.211299 19 1 0 0.553548 -2.206425 1.168563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443574 0.7471990 0.6207743 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9294631433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117608487337 A.U. after 24 cycles NFock= 23 Conv=0.80D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.23375 -1.10131 -1.09028 -1.01340 -0.97087 Alpha occ. eigenvalues -- -0.87985 -0.85751 -0.77474 -0.76218 -0.70393 Alpha occ. eigenvalues -- -0.66232 -0.60772 -0.57348 -0.55960 -0.55015 Alpha occ. eigenvalues -- -0.54438 -0.52127 -0.50862 -0.49681 -0.49029 Alpha occ. eigenvalues -- -0.46281 -0.44596 -0.43891 -0.42271 -0.41162 Alpha occ. eigenvalues -- -0.38560 -0.36313 -0.35247 -0.27919 Alpha virt. eigenvalues -- -0.03827 -0.02117 0.01886 0.04486 0.05040 Alpha virt. eigenvalues -- 0.06844 0.11337 0.16026 0.16313 0.18639 Alpha virt. eigenvalues -- 0.18997 0.19389 0.19984 0.20368 0.21138 Alpha virt. eigenvalues -- 0.22044 0.22481 0.22994 0.23240 0.23737 Alpha virt. eigenvalues -- 0.23769 0.24023 0.24597 0.24722 0.25923 Alpha virt. eigenvalues -- 0.26245 0.26714 0.30457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187350 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.881104 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.070853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.182732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847421 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.252758 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855626 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853301 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.590347 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.817257 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.602409 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.815466 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850677 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.406608 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866834 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.831844 Mulliken charges: 1 1 C -0.112957 2 C -0.187350 3 C 0.118896 4 C -0.070853 5 C -0.116048 6 C -0.182732 7 H 0.141591 8 H 0.152579 9 C -0.252758 10 H 0.144374 11 H 0.146699 12 O -0.590347 13 S 1.182743 14 O -0.602409 15 H 0.184534 16 H 0.149323 17 C -0.406608 18 H 0.133166 19 H 0.168156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028634 2 C -0.034771 3 C 0.118896 4 C -0.070853 5 C 0.028326 6 C -0.036033 9 C 0.081099 12 O -0.590347 13 S 1.182743 14 O -0.602409 17 C -0.105285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3815 Y= 0.1242 Z= 1.0269 Tot= 2.5965 N-N= 3.459294631433D+02 E-N=-6.201329015697D+02 KE=-3.456105041265D+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 0.026296481 -0.027574867 0.000101898 2 6 -0.033236444 -0.034778397 0.001167664 3 6 0.026252346 -0.009914875 0.006889449 4 6 0.029809161 0.091465088 0.005329590 5 6 -0.038550717 -0.009365750 -0.001239647 6 6 -0.012767452 0.036351381 0.000215803 7 1 0.002631009 0.004752013 -0.000118017 8 1 -0.003198505 0.004638452 -0.000518072 9 6 -0.081686417 -0.054080787 0.026546005 10 1 0.002510354 -0.004868685 -0.000123678 11 1 0.005825101 -0.000032797 0.000016488 12 8 0.026235225 0.045033643 -0.064793595 13 16 0.002201115 -0.045703397 -0.076464827 14 8 0.027882480 0.027233639 -0.041284219 15 1 -0.005926986 0.008670140 0.070877751 16 1 0.002297919 0.003777555 -0.001138760 17 6 -0.003284084 -0.030941119 0.033487669 18 1 0.017844842 -0.003724078 0.040787699 19 1 0.008864573 -0.000937159 0.000260799 ------------------------------------------------------------------- Cartesian Forces: Max 0.091465088 RMS 0.030998329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155523021 RMS 0.035988588 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.01273 0.01360 0.01809 0.01820 Eigenvalues --- 0.01982 0.02024 0.02114 0.02130 0.02160 Eigenvalues --- 0.02210 0.02300 0.02681 0.02681 0.05050 Eigenvalues --- 0.06398 0.15059 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21902 0.22000 0.22865 0.24491 0.24996 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.35096 0.37230 0.37230 0.37230 0.39289 Eigenvalues --- 0.39914 0.41697 0.42292 0.42854 0.48495 Eigenvalues --- 0.49809 0.53816 0.87694 1.125731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45919593D-01 EMin= 2.52924790D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.15336723 RMS(Int)= 0.02503423 Iteration 2 RMS(Cart)= 0.12388219 RMS(Int)= 0.01212935 Iteration 3 RMS(Cart)= 0.01442309 RMS(Int)= 0.00684323 Iteration 4 RMS(Cart)= 0.00069919 RMS(Int)= 0.00684223 Iteration 5 RMS(Cart)= 0.00005528 RMS(Int)= 0.00684223 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00684223 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00684223 Iteration 1 RMS(Cart)= 0.00208554 RMS(Int)= 0.00032650 Iteration 2 RMS(Cart)= 0.00021010 RMS(Int)= 0.00034065 Iteration 3 RMS(Cart)= 0.00004439 RMS(Int)= 0.00034616 Iteration 4 RMS(Cart)= 0.00001015 RMS(Int)= 0.00034751 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00034783 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00034790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00894 0.00000 -0.00583 -0.00484 2.58938 R2 2.67590 0.03522 0.00000 0.02767 0.02920 2.70510 R3 2.07869 -0.00543 0.00000 -0.00488 -0.00488 2.07381 R4 2.68721 0.03452 0.00000 0.02714 0.02663 2.71384 R5 2.07933 -0.00562 0.00000 -0.00506 -0.00506 2.07427 R6 2.68127 0.03718 0.00000 0.02654 0.02041 2.70168 R7 2.56096 0.04667 0.00000 0.03244 0.03347 2.59443 R8 2.68666 0.02313 0.00000 0.01769 0.01672 2.70338 R9 2.68824 -0.08554 0.00000 -0.07061 -0.07578 2.61246 R10 2.59524 -0.01267 0.00000 -0.00890 -0.00833 2.58691 R11 2.07909 -0.00547 0.00000 -0.00492 -0.00492 2.07417 R12 2.07861 -0.00582 0.00000 -0.00523 -0.00523 2.07338 R13 3.77945 0.04240 0.00000 0.00000 0.00000 3.77945 R14 2.02201 -0.00190 0.00000 -0.01434 -0.01713 2.00487 R15 2.02201 0.00214 0.00000 0.00181 0.00181 2.02382 R16 2.67628 0.07917 0.00000 0.03076 0.03060 2.70688 R17 2.79693 0.08239 0.00000 0.08680 0.07086 2.86779 R18 2.77714 -0.02713 0.00000 -0.01266 -0.01266 2.76449 R19 4.56918 0.08205 0.00000 0.00000 0.00000 4.56918 R20 2.02201 0.00487 0.00000 0.00413 0.00413 2.02613 R21 2.02201 0.00538 0.00000 0.00456 0.00456 2.02656 A1 2.10096 0.00946 0.00000 0.01001 0.01034 2.11130 A2 2.10570 -0.00457 0.00000 -0.00479 -0.00496 2.10074 A3 2.07652 -0.00490 0.00000 -0.00522 -0.00538 2.07114 A4 2.10330 -0.00176 0.00000 -0.00312 -0.00483 2.09846 A5 2.10981 0.00050 0.00000 0.00107 0.00193 2.11174 A6 2.07008 0.00126 0.00000 0.00205 0.00287 2.07295 A7 2.07862 -0.01612 0.00000 -0.01561 -0.01499 2.06362 A8 2.12407 0.01938 0.00000 0.02523 0.03226 2.15633 A9 2.08031 -0.00312 0.00000 -0.00941 -0.01716 2.06316 A10 2.08061 0.01242 0.00000 0.01718 0.02062 2.10124 A11 2.07780 -0.05749 0.00000 -0.07296 -0.08702 1.99078 A12 2.12459 0.04516 0.00000 0.05601 0.06657 2.19116 A13 2.10235 -0.00894 0.00000 -0.01265 -0.01527 2.08708 A14 2.07073 0.00472 0.00000 0.00666 0.00795 2.07868 A15 2.11010 0.00422 0.00000 0.00600 0.00729 2.11740 A16 2.10053 0.00494 0.00000 0.00419 0.00406 2.10459 A17 2.07699 -0.00265 0.00000 -0.00233 -0.00227 2.07472 A18 2.10566 -0.00229 0.00000 -0.00187 -0.00180 2.10386 A19 2.09440 -0.08427 0.00000 -0.12444 -0.13711 1.95729 A20 2.09440 0.04602 0.00000 0.06724 0.07290 2.16729 A21 2.09440 0.03825 0.00000 0.05720 0.06378 2.15818 A22 1.71043 0.15552 0.00000 0.18055 0.14587 1.85630 A23 2.11565 0.04658 0.00000 0.04921 0.04921 2.16485 A24 1.78216 -0.01812 0.00000 -0.04380 -0.03297 1.74919 A25 2.09836 0.01794 0.00000 0.02315 0.02247 2.12083 A26 2.09241 -0.00179 0.00000 -0.00231 -0.00299 2.08942 A27 2.09241 -0.01615 0.00000 -0.02084 -0.02153 2.07089 D1 -0.00019 -0.00081 0.00000 -0.00060 0.00068 0.00049 D2 -3.14154 -0.00609 0.00000 -0.00996 -0.00726 3.13439 D3 3.14151 0.00228 0.00000 0.00427 0.00393 -3.13775 D4 0.00016 -0.00300 0.00000 -0.00509 -0.00401 -0.00385 D5 -0.00005 0.00408 0.00000 0.00719 0.00604 0.00599 D6 -3.14148 0.00149 0.00000 0.00196 0.00066 -3.14082 D7 3.14144 0.00104 0.00000 0.00240 0.00285 -3.13890 D8 0.00001 -0.00155 0.00000 -0.00283 -0.00253 -0.00252 D9 0.00030 -0.00646 0.00000 -0.01204 -0.01074 -0.01044 D10 -3.12020 -0.01413 0.00000 -0.02393 -0.01856 -3.13877 D11 -3.14153 -0.00129 0.00000 -0.00289 -0.00298 3.13867 D12 0.02115 -0.00896 0.00000 -0.01478 -0.01080 0.01035 D13 -0.00017 0.01043 0.00000 0.01806 0.01448 0.01431 D14 3.12090 0.01586 0.00000 0.03116 0.03056 -3.13172 D15 3.12087 0.01818 0.00000 0.03008 0.02248 -3.13983 D16 -0.04124 0.02361 0.00000 0.04318 0.03856 -0.00268 D17 3.12583 0.03965 0.00000 0.07486 0.07284 -3.08451 D18 -0.01576 0.00340 0.00000 0.00521 0.00324 -0.01252 D19 0.00535 0.03213 0.00000 0.06302 0.06500 0.07035 D20 -3.13624 -0.00413 0.00000 -0.00662 -0.00460 -3.14085 D21 -0.00007 -0.00734 0.00000 -0.01180 -0.00812 -0.00819 D22 -3.14138 -0.00195 0.00000 -0.00222 0.00005 -3.14133 D23 -3.12057 -0.01165 0.00000 -0.02368 -0.02423 3.13838 D24 0.02130 -0.00626 0.00000 -0.01409 -0.01606 0.00525 D25 0.02042 0.02866 0.00000 0.04565 0.02924 0.04966 D26 -3.12117 0.01195 0.00000 0.01183 -0.00117 -3.12234 D27 3.14096 0.03379 0.00000 0.05857 0.04559 -3.09664 D28 -0.00064 0.01708 0.00000 0.02474 0.01518 0.01454 D29 0.00018 0.00007 0.00000 -0.00086 -0.00223 -0.00205 D30 -3.14158 0.00271 0.00000 0.00445 0.00324 -3.13833 D31 3.14149 -0.00544 0.00000 -0.01065 -0.01059 3.13089 D32 -0.00027 -0.00281 0.00000 -0.00534 -0.00512 -0.00539 D33 1.79793 0.01444 0.00000 0.00907 -0.00985 1.78808 D34 -1.34367 0.03116 0.00000 0.04290 0.02038 -1.32329 D35 1.38771 0.11155 0.00000 0.19715 0.19715 1.58486 D36 -2.03986 0.08504 0.00000 0.18959 0.18608 -1.85378 Item Value Threshold Converged? Maximum Force 0.148625 0.000450 NO RMS Force 0.034833 0.000300 NO Maximum Displacement 1.215658 0.001800 NO RMS Displacement 0.262174 0.001200 NO Predicted change in Energy=-1.117906D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155570 -0.812129 -0.070093 2 6 0 0.211576 -0.793049 0.019960 3 6 0 0.914103 0.457399 0.092273 4 6 0 0.150466 1.665445 0.054366 5 6 0 -1.276472 1.617144 -0.035308 6 6 0 -1.909199 0.404659 -0.094578 7 1 0 -1.694824 -1.766510 -0.121840 8 1 0 0.789427 -1.725938 0.045531 9 6 0 0.913260 2.816700 0.117117 10 1 0 -1.841705 2.557605 -0.063241 11 1 0 -3.002609 0.349264 -0.166678 12 8 0 2.316633 2.924524 -1.303770 13 16 0 2.532297 1.665829 -1.952610 14 8 0 1.486913 0.911179 -2.643811 15 1 0 1.953104 2.606974 0.134988 16 1 0 0.507612 3.807862 0.117763 17 6 0 2.280615 0.555935 0.180710 18 1 0 2.768503 1.504969 0.284995 19 1 0 2.877017 -0.334855 0.210101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370242 0.000000 3 C 2.433436 1.436103 0.000000 4 C 2.803496 2.459493 1.429669 0.000000 5 C 2.432529 2.833086 2.481916 1.430569 0.000000 6 C 1.431478 2.438301 2.829969 2.419501 1.368933 7 H 1.097413 2.145249 3.434837 3.900571 3.410516 8 H 2.152076 1.097656 2.187393 3.451062 3.930735 9 C 4.181329 3.678599 2.359433 1.382455 2.501419 10 H 3.438886 3.930620 3.468361 2.185984 1.097604 11 H 2.183967 3.416240 3.926751 3.423897 2.145769 12 O 5.247926 4.472569 3.162711 2.849929 4.028479 13 S 4.825402 3.914442 2.874092 3.114654 4.264404 14 O 4.071428 3.409773 2.831993 3.104057 3.865097 15 H 4.625600 3.821820 2.387891 2.035309 3.382148 16 H 4.913836 4.611462 3.375129 2.172908 2.829423 17 C 3.707003 2.475181 1.372911 2.405100 3.718292 18 H 4.570928 3.448044 2.138539 2.633071 4.059188 19 H 4.070388 2.711212 2.120043 3.385193 4.595868 6 7 8 9 10 6 C 0.000000 7 H 2.181896 0.000000 8 H 3.441171 2.490213 0.000000 9 C 3.718741 5.278732 4.544890 0.000000 10 H 2.154232 4.327006 5.028264 2.772993 0.000000 11 H 1.097183 2.487732 4.327936 4.637112 2.497032 12 O 5.066510 6.284468 5.077378 2.000000 4.354919 13 S 4.976919 5.744668 4.305142 2.868720 4.847358 14 O 4.276533 4.863517 3.830592 3.403353 4.522141 15 H 4.451997 5.700938 4.487346 1.060934 3.800304 16 H 4.179457 5.998479 5.541443 1.070959 2.667433 17 C 4.201572 4.614043 2.729260 2.642870 4.589087 18 H 4.820338 5.548818 3.796426 2.278322 4.741659 19 H 4.852584 4.802244 2.514006 3.714470 5.541424 11 12 13 14 15 11 H 0.000000 12 O 6.018245 0.000000 13 S 5.963059 1.432417 0.000000 14 O 5.158269 2.556893 1.462903 0.000000 15 H 5.454113 1.517569 2.362051 3.288583 0.000000 16 H 4.936037 2.464468 3.601958 4.120206 1.879329 17 C 5.298664 2.795567 2.417904 2.955348 2.077526 18 H 5.902999 2.177957 2.255780 3.251610 1.379055 19 H 5.931271 3.637223 2.966291 3.410250 3.084415 16 17 18 19 16 H 0.000000 17 C 3.704393 0.000000 18 H 3.231550 1.072183 0.000000 19 H 4.773334 1.072412 1.844543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716346 -0.861111 -0.206967 2 6 0 -1.621082 -1.329565 0.470167 3 6 0 -0.526984 -0.449786 0.772376 4 6 0 -0.611968 0.909445 0.337379 5 6 0 -1.769115 1.373910 -0.363912 6 6 0 -2.794307 0.505432 -0.626027 7 1 0 -3.555188 -1.530636 -0.435868 8 1 0 -1.563792 -2.375684 0.797583 9 6 0 0.491827 1.675527 0.662862 10 1 0 -1.811885 2.421594 -0.688356 11 1 0 -3.687743 0.844021 -1.165416 12 8 0 2.217240 0.916501 -0.005591 13 16 0 2.086387 -0.447262 -0.423739 14 8 0 1.157591 -0.900769 -1.458993 15 1 0 1.245924 1.105855 1.144933 16 1 0 0.591325 2.716335 0.430978 17 6 0 0.603007 -0.847018 1.443355 18 1 0 1.377888 -0.150844 1.697278 19 1 0 0.692437 -1.861299 1.779960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8850170 0.7897837 0.7091338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9565435327 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.033646 -0.010116 0.000960 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603650727535E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0017 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 0.016770080 -0.012508556 0.001005175 2 6 -0.018537036 -0.018105177 -0.000080196 3 6 0.019739600 -0.017969097 0.008133109 4 6 0.001557425 0.040281939 0.002639857 5 6 -0.022429096 -0.009257348 -0.002801939 6 6 -0.007470952 0.019542363 0.000147747 7 1 0.001079060 0.003618744 -0.000140416 8 1 -0.002184272 0.004467553 -0.000665220 9 6 -0.063011419 -0.001484524 0.013899641 10 1 0.003085448 -0.003521514 0.000266541 11 1 0.004596413 -0.000806315 0.000285499 12 8 0.015207922 0.034605280 -0.051030817 13 16 -0.017080347 -0.048678299 -0.045997561 14 8 0.025522553 0.015954686 0.003312716 15 1 0.019316982 0.026036952 0.061863623 16 1 0.002380455 0.002764005 -0.001179523 17 6 -0.002479611 -0.028791734 -0.015959593 18 1 0.018137122 -0.006701468 0.023690139 19 1 0.005799672 0.000552511 0.002611220 ------------------------------------------------------------------- Cartesian Forces: Max 0.063011419 RMS 0.021146881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.066770612 RMS 0.018305744 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.72D-02 DEPred=-1.12D-01 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2583D+00 Trust test= 5.12D-01 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01096 0.01383 0.01811 0.01839 Eigenvalues --- 0.01985 0.02022 0.02117 0.02130 0.02160 Eigenvalues --- 0.02209 0.02301 0.02688 0.02756 0.06083 Eigenvalues --- 0.07232 0.14939 0.15804 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18840 Eigenvalues --- 0.21999 0.22580 0.24180 0.24614 0.24985 Eigenvalues --- 0.33568 0.33652 0.33672 0.33685 0.35183 Eigenvalues --- 0.37009 0.37228 0.37230 0.37591 0.38116 Eigenvalues --- 0.40014 0.42059 0.42327 0.48530 0.49714 Eigenvalues --- 0.53097 0.85791 0.93954 1.084511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.77269800D-02 EMin= 2.77846934D-03 Quartic linear search produced a step of 0.01377. Iteration 1 RMS(Cart)= 0.17118555 RMS(Int)= 0.01945959 Iteration 2 RMS(Cart)= 0.02993798 RMS(Int)= 0.00345028 Iteration 3 RMS(Cart)= 0.00154193 RMS(Int)= 0.00334729 Iteration 4 RMS(Cart)= 0.00003488 RMS(Int)= 0.00334728 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00334728 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00334728 Iteration 1 RMS(Cart)= 0.00114465 RMS(Int)= 0.00018108 Iteration 2 RMS(Cart)= 0.00017268 RMS(Int)= 0.00019206 Iteration 3 RMS(Cart)= 0.00003656 RMS(Int)= 0.00019675 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00019785 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00019810 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58938 -0.01332 -0.00007 -0.02702 -0.02762 2.56176 R2 2.70510 0.00711 0.00040 0.02448 0.02395 2.72905 R3 2.07381 -0.00367 -0.00007 -0.01101 -0.01108 2.06273 R4 2.71384 0.01838 0.00037 0.05223 0.05297 2.76682 R5 2.07427 -0.00496 -0.00007 -0.01402 -0.01409 2.06018 R6 2.70168 0.06677 0.00028 0.14609 0.14952 2.85120 R7 2.59443 0.02194 0.00046 0.05208 0.05307 2.64750 R8 2.70338 0.01778 0.00023 0.04601 0.04673 2.75011 R9 2.61246 0.00154 -0.00104 -0.03537 -0.03424 2.57822 R10 2.58691 -0.01244 -0.00011 -0.02718 -0.02773 2.55917 R11 2.07417 -0.00461 -0.00007 -0.01316 -0.01323 2.06095 R12 2.07338 -0.00456 -0.00007 -0.01321 -0.01328 2.06010 R13 3.77945 0.03672 0.00000 0.00000 0.00000 3.77945 R14 2.00487 0.01175 -0.00024 -0.00260 -0.00125 2.00363 R15 2.02382 0.00166 0.00002 0.00447 0.00449 2.02831 R16 2.70688 0.04900 0.00042 0.05717 0.05700 2.76387 R17 2.86779 0.03446 0.00098 0.17519 0.18382 3.05161 R18 2.76449 -0.02803 -0.00017 -0.03537 -0.03554 2.72895 R19 4.56918 0.03042 0.00000 0.00000 0.00000 4.56918 R20 2.02613 0.00463 0.00006 0.01195 0.01201 2.03814 R21 2.02656 0.00284 0.00006 0.00849 0.00856 2.03512 A1 2.11130 0.00508 0.00014 0.00950 0.00911 2.12041 A2 2.10074 -0.00166 -0.00007 -0.00122 -0.00104 2.09970 A3 2.07114 -0.00342 -0.00007 -0.00825 -0.00807 2.06307 A4 2.09846 0.01087 -0.00007 0.03235 0.03306 2.13152 A5 2.11174 -0.00495 0.00003 -0.01458 -0.01496 2.09678 A6 2.07295 -0.00592 0.00004 -0.01779 -0.01813 2.05483 A7 2.06362 -0.01532 -0.00021 -0.04445 -0.04447 2.01916 A8 2.15633 -0.03722 0.00044 -0.10255 -0.10530 2.05103 A9 2.06316 0.05248 -0.00024 0.14672 0.14927 2.21243 A10 2.10124 -0.01510 0.00028 -0.02863 -0.02954 2.07170 A11 1.99078 0.05060 -0.00120 0.11318 0.11643 2.10721 A12 2.19116 -0.03545 0.00092 -0.08425 -0.08879 2.10237 A13 2.08708 0.01118 -0.00021 0.02962 0.03040 2.11748 A14 2.07868 -0.00644 0.00011 -0.01794 -0.01835 2.06033 A15 2.11740 -0.00473 0.00010 -0.01172 -0.01211 2.10529 A16 2.10459 0.00331 0.00006 0.00156 0.00118 2.10577 A17 2.07472 -0.00274 -0.00003 -0.00509 -0.00493 2.06979 A18 2.10386 -0.00058 -0.00002 0.00346 0.00360 2.10746 A19 1.95729 0.01370 -0.00189 0.00825 0.01017 1.96746 A20 2.16729 -0.00433 0.00100 0.00826 0.00734 2.17463 A21 2.15818 -0.00944 0.00088 -0.01796 -0.02023 2.13794 A22 1.85630 -0.00470 0.00201 0.13006 0.14717 2.00347 A23 2.16485 0.01339 0.00068 0.06490 0.06558 2.23043 A24 1.74919 -0.00033 -0.00045 -0.09865 -0.10002 1.64917 A25 2.12083 0.02249 0.00031 0.09623 0.09176 2.21259 A26 2.08942 -0.00648 -0.00004 -0.02848 -0.03332 2.05610 A27 2.07089 -0.01719 -0.00030 -0.07933 -0.08457 1.98632 D1 0.00049 0.00202 0.00001 0.01258 0.01146 0.01195 D2 3.13439 0.00265 -0.00010 0.00904 0.00752 -3.14128 D3 -3.13775 0.00022 0.00005 0.00453 0.00446 -3.13329 D4 -0.00385 0.00085 -0.00006 0.00099 0.00052 -0.00333 D5 0.00599 -0.00023 0.00008 0.00479 0.00522 0.01121 D6 -3.14082 -0.00173 0.00001 -0.01009 -0.00895 3.13342 D7 -3.13890 0.00154 0.00004 0.01271 0.01209 -3.12681 D8 -0.00252 0.00004 -0.00003 -0.00216 -0.00208 -0.00460 D9 -0.01044 -0.00067 -0.00015 -0.01525 -0.01479 -0.02523 D10 -3.13877 0.00439 -0.00026 0.00908 0.00576 -3.13301 D11 3.13867 -0.00129 -0.00004 -0.01179 -0.01094 3.12773 D12 0.01035 0.00377 -0.00015 0.01253 0.00960 0.01996 D13 0.01431 -0.00236 0.00020 0.00142 0.00298 0.01729 D14 -3.13172 0.00634 0.00042 0.06953 0.07340 -3.05833 D15 -3.13983 -0.00781 0.00031 -0.02342 -0.02191 3.12144 D16 -0.00268 0.00089 0.00053 0.04468 0.04851 0.04583 D17 -3.08451 0.01662 0.00100 0.17502 0.17591 -2.90860 D18 -0.01252 -0.00423 0.00004 -0.02510 -0.02415 -0.03668 D19 0.07035 0.02217 0.00089 0.20070 0.20069 0.27103 D20 -3.14085 0.00131 -0.00006 0.00057 0.00062 -3.14023 D21 -0.00819 0.00388 -0.00011 0.01483 0.01211 0.00392 D22 -3.14133 0.00347 0.00000 0.02032 0.01797 -3.12336 D23 3.13838 -0.00613 -0.00033 -0.06215 -0.05866 3.07973 D24 0.00525 -0.00654 -0.00022 -0.05666 -0.05280 -0.04755 D25 0.04966 -0.01927 0.00040 -0.08431 -0.07721 -0.02755 D26 -3.12234 -0.02193 -0.00002 -0.13646 -0.13050 3.03035 D27 -3.09664 -0.00996 0.00063 -0.01191 -0.00537 -3.10201 D28 0.01454 -0.01262 0.00021 -0.06406 -0.05865 -0.04411 D29 -0.00205 -0.00257 -0.00003 -0.01809 -0.01664 -0.01869 D30 -3.13833 -0.00104 0.00004 -0.00294 -0.00214 -3.14048 D31 3.13089 -0.00216 -0.00015 -0.02373 -0.02267 3.10822 D32 -0.00539 -0.00063 -0.00007 -0.00858 -0.00817 -0.01357 D33 1.78808 -0.03530 -0.00014 -0.26104 -0.24965 1.53843 D34 -1.32329 -0.03276 0.00028 -0.20974 -0.19820 -1.52148 D35 1.58486 0.02376 0.00271 0.24838 0.25109 1.83596 D36 -1.85378 -0.00492 0.00256 0.02351 0.02637 -1.82741 Item Value Threshold Converged? Maximum Force 0.065940 0.000450 NO RMS Force 0.017601 0.000300 NO Maximum Displacement 0.607453 0.001800 NO RMS Displacement 0.191915 0.001200 NO Predicted change in Energy=-6.275182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091891 -0.764253 -0.125914 2 6 0 0.260132 -0.744010 -0.029221 3 6 0 1.011662 0.503951 0.117374 4 6 0 0.187162 1.767533 0.119716 5 6 0 -1.259246 1.658430 0.001885 6 6 0 -1.868071 0.453380 -0.103932 7 1 0 -1.622735 -1.712694 -0.226619 8 1 0 0.824288 -1.676688 -0.048500 9 6 0 0.787918 2.992036 0.152832 10 1 0 -1.843480 2.579232 -0.012747 11 1 0 -2.952293 0.382580 -0.192774 12 8 0 2.043305 2.875403 -1.399714 13 16 0 2.373754 1.554360 -1.933368 14 8 0 1.510668 0.651424 -2.658077 15 1 0 1.845138 2.928424 0.202044 16 1 0 0.270307 3.927574 0.058491 17 6 0 2.407391 0.413309 0.198094 18 1 0 3.088387 1.191938 0.503414 19 1 0 2.848749 -0.568919 0.182891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355627 0.000000 3 C 2.468292 1.464136 0.000000 4 C 2.847147 2.517013 1.508789 0.000000 5 C 2.431816 2.842743 2.550134 1.455295 0.000000 6 C 1.444150 2.443066 2.888668 2.449694 1.354257 7 H 1.091549 2.126618 3.460043 3.937976 3.398355 8 H 2.123740 1.090198 2.194951 3.506691 3.932767 9 C 4.209642 3.777531 2.498377 1.364336 2.447892 10 H 3.428788 3.933115 3.532076 2.190869 1.090606 11 H 2.186502 3.408170 3.977922 3.445566 2.128871 12 O 4.969820 4.261233 2.998270 2.642217 3.788449 13 S 4.544618 3.657278 2.676602 3.006956 4.117612 14 O 3.897346 3.228306 2.823806 3.273148 3.970123 15 H 4.729646 4.006557 2.565136 2.025668 3.360081 16 H 4.889051 4.672418 3.503465 2.162507 2.737106 17 C 3.706293 2.449853 1.400996 2.601823 3.877248 18 H 4.658053 3.468519 2.221518 2.982556 4.401257 19 H 3.957544 2.603187 2.128433 3.542180 4.676480 6 7 8 9 10 6 C 0.000000 7 H 2.183373 0.000000 8 H 3.433520 2.453761 0.000000 9 C 3.683067 5.299974 4.673204 0.000000 10 H 2.127950 4.302918 5.023059 2.668722 0.000000 11 H 1.090157 2.481742 4.303947 4.573608 2.467217 12 O 4.779551 5.988876 4.902378 2.000000 4.137450 13 S 4.748903 5.436779 4.048857 2.988983 4.745968 14 O 4.240136 4.617278 3.563862 3.728544 4.686632 15 H 4.472962 5.809464 4.723554 1.060274 3.711330 16 H 4.082777 5.956301 5.632592 1.073337 2.508225 17 C 4.286305 4.576264 2.633460 3.045419 4.775519 18 H 5.047853 5.582519 3.695913 2.942009 5.149206 19 H 4.834848 4.633583 2.319296 4.114405 5.653860 11 12 13 14 15 11 H 0.000000 12 O 5.711993 0.000000 13 S 5.724467 1.462578 0.000000 14 O 5.105684 2.610222 1.444097 0.000000 15 H 5.445415 1.614841 2.593737 3.671088 0.000000 16 H 4.797423 2.525262 3.744881 4.432989 1.870561 17 C 5.374005 2.957610 2.417904 3.003086 2.577198 18 H 6.134293 2.747389 2.565143 3.574406 2.156821 19 H 5.890548 3.875142 3.035208 3.369094 3.638545 16 17 18 19 16 H 0.000000 17 C 4.115419 0.000000 18 H 3.952624 1.078536 0.000000 19 H 5.184813 1.076939 1.805763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552211 -0.948808 -0.227240 2 6 0 -1.458682 -1.359418 0.460741 3 6 0 -0.391302 -0.435767 0.849665 4 6 0 -0.570711 0.995124 0.406035 5 6 0 -1.770046 1.351150 -0.337421 6 6 0 -2.717501 0.428464 -0.628949 7 1 0 -3.334076 -1.661772 -0.495284 8 1 0 -1.356359 -2.404796 0.752713 9 6 0 0.405973 1.921569 0.627846 10 1 0 -1.880677 2.384577 -0.667893 11 1 0 -3.611917 0.705262 -1.187379 12 8 0 2.002687 1.038839 -0.191479 13 16 0 1.954397 -0.401827 -0.439034 14 8 0 1.156337 -1.105773 -1.415238 15 1 0 1.239451 1.521800 1.147152 16 1 0 0.387423 2.927895 0.254996 17 6 0 0.700282 -0.966007 1.549724 18 1 0 1.459625 -0.411350 2.077922 19 1 0 0.679193 -2.014749 1.793639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6719012 0.8585762 0.7383354 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3791899517 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.015306 -0.007304 -0.015517 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265037056116E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0008 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 0.002927563 -0.002445211 0.000189240 2 6 -0.002173502 0.003132605 0.001045318 3 6 0.009355170 0.011396779 0.010987294 4 6 0.007099815 -0.021343985 0.002748836 5 6 0.000405215 -0.005857342 -0.000170778 6 6 -0.003325208 0.002822895 -0.000725820 7 1 -0.001187470 0.000935180 -0.000062163 8 1 0.001173072 0.001057490 -0.000460222 9 6 -0.018784037 -0.017023575 0.006317013 10 1 0.001805740 0.000734383 0.000869108 11 1 0.000892513 -0.001676761 0.000136658 12 8 0.011154229 -0.007943143 -0.046088898 13 16 -0.003838904 -0.011828611 -0.011478426 14 8 0.010624712 0.011122271 0.000484243 15 1 0.022032856 0.022996260 0.041782505 16 1 0.002006624 0.001999779 0.000789573 17 6 -0.041000837 0.012473666 -0.007042765 18 1 -0.003539902 -0.000548728 0.002543993 19 1 0.004372352 -0.000003951 -0.001864711 ------------------------------------------------------------------- Cartesian Forces: Max 0.046088898 RMS 0.012679199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041716411 RMS 0.010746209 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.39D-02 DEPred=-6.28D-02 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 8.4853D-01 2.0503D+00 Trust test= 5.40D-01 RLast= 6.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01277 0.01401 0.01817 0.01876 Eigenvalues --- 0.01997 0.02026 0.02127 0.02131 0.02162 Eigenvalues --- 0.02211 0.02302 0.02737 0.03130 0.06226 Eigenvalues --- 0.07982 0.14663 0.15896 0.15970 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16195 0.21272 Eigenvalues --- 0.21996 0.22515 0.24482 0.24836 0.27089 Eigenvalues --- 0.33579 0.33652 0.33673 0.33685 0.35635 Eigenvalues --- 0.37176 0.37230 0.37238 0.38007 0.39990 Eigenvalues --- 0.40967 0.42155 0.45386 0.48595 0.49630 Eigenvalues --- 0.59014 0.85911 0.95266 1.070311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14426071D-02 EMin= 2.80325634D-03 Quartic linear search produced a step of -0.05722. Iteration 1 RMS(Cart)= 0.20427096 RMS(Int)= 0.02522751 Iteration 2 RMS(Cart)= 0.07084327 RMS(Int)= 0.00498421 Iteration 3 RMS(Cart)= 0.00639928 RMS(Int)= 0.00429858 Iteration 4 RMS(Cart)= 0.00025265 RMS(Int)= 0.00429837 Iteration 5 RMS(Cart)= 0.00001216 RMS(Int)= 0.00429837 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00429837 Iteration 1 RMS(Cart)= 0.00106217 RMS(Int)= 0.00013540 Iteration 2 RMS(Cart)= 0.00006058 RMS(Int)= 0.00013842 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00013909 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00013922 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00013924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56176 -0.00169 0.00158 -0.01194 -0.00963 2.55214 R2 2.72905 0.00069 -0.00137 0.01564 0.01528 2.74433 R3 2.06273 -0.00023 0.00063 -0.00494 -0.00430 2.05843 R4 2.76682 -0.00338 -0.00303 0.01419 0.01094 2.77775 R5 2.06018 -0.00029 0.00081 -0.00611 -0.00530 2.05488 R6 2.85120 -0.04128 -0.00856 -0.02752 -0.03907 2.81213 R7 2.64750 -0.04172 -0.00304 -0.04074 -0.04196 2.60554 R8 2.75011 0.00052 -0.00267 0.01821 0.01483 2.76494 R9 2.57822 0.00707 0.00196 -0.00885 -0.01091 2.56732 R10 2.55917 0.00082 0.00159 -0.00834 -0.00644 2.55273 R11 2.06095 -0.00036 0.00076 -0.00596 -0.00521 2.05574 R12 2.06010 -0.00079 0.00076 -0.00705 -0.00629 2.05381 R13 3.77945 0.03290 0.00000 0.00000 0.00000 3.77945 R14 2.00363 0.01925 0.00007 0.02456 0.02464 2.02827 R15 2.02831 0.00071 -0.00026 0.00329 0.00304 2.03135 R16 2.76387 0.00682 -0.00326 0.02940 0.02567 2.78954 R17 3.05161 0.02612 -0.01052 0.16440 0.14937 3.20098 R18 2.72895 -0.01355 0.00203 -0.02713 -0.02510 2.70385 R19 4.56918 0.00590 0.00000 0.00000 0.00000 4.56918 R20 2.03814 -0.00191 -0.00069 0.00047 -0.00021 2.03792 R21 2.03512 0.00182 -0.00049 0.00747 0.00698 2.04210 A1 2.12041 -0.00421 -0.00052 -0.00421 -0.00439 2.11602 A2 2.09970 0.00365 0.00006 0.01028 0.01013 2.10983 A3 2.06307 0.00056 0.00046 -0.00612 -0.00588 2.05719 A4 2.13152 -0.00290 -0.00189 0.00077 -0.00194 2.12958 A5 2.09678 0.00301 0.00086 0.00723 0.00845 2.10523 A6 2.05483 -0.00010 0.00104 -0.00787 -0.00646 2.04837 A7 2.01916 0.01021 0.00254 0.00975 0.01206 2.03122 A8 2.05103 0.01624 0.00603 0.02190 0.03116 2.08219 A9 2.21243 -0.02658 -0.00854 -0.03380 -0.04747 2.16496 A10 2.07170 0.00010 0.00169 -0.01135 -0.00724 2.06446 A11 2.10721 -0.01142 -0.00666 -0.00686 -0.02477 2.08244 A12 2.10237 0.01126 0.00508 0.01625 0.02974 2.13211 A13 2.11748 0.00045 -0.00174 0.01045 0.00689 2.12437 A14 2.06033 -0.00227 0.00105 -0.01548 -0.01354 2.04679 A15 2.10529 0.00183 0.00069 0.00516 0.00674 2.11203 A16 2.10577 -0.00366 -0.00007 -0.00557 -0.00571 2.10006 A17 2.06979 0.00005 0.00028 -0.00675 -0.00645 2.06334 A18 2.10746 0.00361 -0.00021 0.01227 0.01211 2.11957 A19 1.96746 0.02550 -0.00058 0.10610 0.09075 2.05820 A20 2.17463 -0.00977 -0.00042 -0.02865 -0.02836 2.14627 A21 2.13794 -0.01494 0.00116 -0.06371 -0.06339 2.07455 A22 2.00347 0.02302 -0.00842 0.17479 0.14872 2.15219 A23 2.23043 0.00166 -0.00375 0.03350 0.02974 2.26017 A24 1.64917 -0.00043 0.00572 -0.09557 -0.08422 1.56495 A25 2.21259 -0.00635 -0.00525 0.00242 -0.00278 2.20981 A26 2.05610 0.00706 0.00191 0.02048 0.02244 2.07855 A27 1.98632 -0.00078 0.00484 -0.03411 -0.02922 1.95711 D1 0.01195 0.00077 -0.00066 0.01335 0.01376 0.02572 D2 -3.14128 0.00175 -0.00043 0.02761 0.02916 -3.11212 D3 -3.13329 -0.00014 -0.00026 -0.00121 -0.00162 -3.13491 D4 -0.00333 0.00085 -0.00003 0.01305 0.01378 0.01044 D5 0.01121 -0.00048 -0.00030 -0.00495 -0.00587 0.00534 D6 3.13342 -0.00048 0.00051 -0.00778 -0.00816 3.12526 D7 -3.12681 0.00040 -0.00069 0.00928 0.00903 -3.11778 D8 -0.00460 0.00040 0.00012 0.00644 0.00674 0.00214 D9 -0.02523 -0.00038 0.00085 -0.00568 -0.00473 -0.02996 D10 -3.13301 0.00390 -0.00033 0.05864 0.06254 -3.07047 D11 3.12773 -0.00136 0.00063 -0.01972 -0.01974 3.10799 D12 0.01996 0.00291 -0.00055 0.04461 0.04753 0.06749 D13 0.01729 -0.00062 -0.00017 -0.01004 -0.01185 0.00544 D14 -3.05833 0.00002 -0.00420 0.02310 0.01811 -3.04021 D15 3.12144 -0.00430 0.00125 -0.07988 -0.08082 3.04062 D16 0.04583 -0.00366 -0.00278 -0.04674 -0.05086 -0.00503 D17 -2.90860 0.00031 -0.01007 0.04923 0.03843 -2.87017 D18 -0.03668 0.00006 0.00138 -0.00824 -0.00760 -0.04427 D19 0.27103 0.00418 -0.01148 0.12046 0.10971 0.38075 D20 -3.14023 0.00393 -0.00004 0.06299 0.06368 -3.07654 D21 0.00392 0.00119 -0.00069 0.01878 0.02033 0.02425 D22 -3.12336 0.00036 -0.00103 0.00775 0.00825 -3.11511 D23 3.07973 -0.00033 0.00336 -0.01516 -0.01271 3.06702 D24 -0.04755 -0.00116 0.00302 -0.02619 -0.02479 -0.07235 D25 -0.02755 -0.01171 0.00442 -0.22459 -0.22804 -0.25559 D26 3.03035 -0.00193 0.00747 -0.04521 -0.04521 2.98514 D27 -3.10201 -0.01062 0.00031 -0.18980 -0.19536 2.98581 D28 -0.04411 -0.00084 0.00336 -0.01042 -0.01254 -0.05665 D29 -0.01869 -0.00062 0.00095 -0.01157 -0.01170 -0.03039 D30 -3.14048 -0.00058 0.00012 -0.00846 -0.00912 3.13358 D31 3.10822 0.00020 0.00130 -0.00043 0.00067 3.10889 D32 -0.01357 0.00024 0.00047 0.00269 0.00325 -0.01032 D33 1.53843 0.00473 0.01429 0.07075 0.06847 1.60690 D34 -1.52148 -0.00505 0.01134 -0.10599 -0.10816 -1.62965 D35 1.83596 0.01569 -0.01437 0.25502 0.24066 2.07661 D36 -1.82741 -0.01116 -0.00151 -0.29196 -0.28730 -2.11471 Item Value Threshold Converged? Maximum Force 0.041774 0.000450 NO RMS Force 0.010047 0.000300 NO Maximum Displacement 1.732847 0.001800 NO RMS Displacement 0.260551 0.001200 NO Predicted change in Energy=-2.304028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200619 -0.789435 0.000826 2 6 0 0.149677 -0.767865 0.013993 3 6 0 0.908153 0.487993 0.104612 4 6 0 0.108291 1.742322 0.141570 5 6 0 -1.350194 1.636241 0.092991 6 6 0 -1.973940 0.439010 0.044311 7 1 0 -1.744197 -1.731378 -0.060657 8 1 0 0.719003 -1.692332 -0.046446 9 6 0 0.747840 2.940378 0.105014 10 1 0 -1.917838 2.564245 0.095411 11 1 0 -3.057885 0.365217 0.015761 12 8 0 2.088972 2.805381 -1.372530 13 16 0 2.849511 1.690181 -1.969991 14 8 0 2.427651 0.706605 -2.919645 15 1 0 1.804869 2.951804 0.290928 16 1 0 0.231457 3.875850 -0.012230 17 6 0 2.284375 0.452098 0.028516 18 1 0 2.964792 1.240601 0.308320 19 1 0 2.781227 -0.503909 -0.054877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350532 0.000000 3 C 2.467694 1.469924 0.000000 4 C 2.853567 2.513767 1.488115 0.000000 5 C 2.432029 2.834709 2.533523 1.463144 0.000000 6 C 1.452238 2.442788 2.883141 2.458407 1.350848 7 H 1.089273 2.126191 3.462352 3.941979 3.394069 8 H 2.121887 1.087393 2.193721 3.493589 3.921786 9 C 4.209376 3.757280 2.457620 1.358565 2.470357 10 H 3.430819 3.922270 3.506727 2.186981 1.087850 11 H 2.186980 3.401813 3.968933 3.454984 2.130182 12 O 5.062629 4.295509 2.991082 2.710294 3.916951 13 S 5.141611 4.155393 3.085143 3.460592 4.679351 14 O 4.891996 3.996181 3.391577 3.977835 4.920600 15 H 4.807701 4.080722 2.628532 2.088907 3.424078 16 H 4.880153 4.644509 3.456754 2.142608 2.743819 17 C 3.699642 2.458751 1.378791 2.532351 3.823145 18 H 4.643947 3.470654 2.199472 2.905018 4.338433 19 H 3.992458 2.645652 2.125491 3.496960 4.655184 6 7 8 9 10 6 C 0.000000 7 H 2.185037 0.000000 8 H 3.435520 2.463550 0.000000 9 C 3.697109 5.297452 4.635275 0.000000 10 H 2.126589 4.301963 5.009141 2.692101 0.000000 11 H 1.086829 2.475344 4.301425 4.595972 2.478260 12 O 4.910642 6.082465 4.885155 2.000000 4.274053 13 S 5.374805 6.037779 4.436269 3.207127 5.268538 14 O 5.313252 5.614435 4.114566 4.118261 5.605770 15 H 4.544706 5.886568 4.781310 1.073315 3.747930 16 H 4.083974 5.945298 5.589590 1.074944 2.520191 17 C 4.258365 4.583111 2.656047 2.925463 4.703641 18 H 5.010322 5.580625 3.711000 2.800974 5.063343 19 H 4.848768 4.688941 2.380166 4.002917 5.614033 11 12 13 14 15 11 H 0.000000 12 O 5.862754 0.000000 13 S 6.371505 1.476161 0.000000 14 O 6.230911 2.629282 1.430814 0.000000 15 H 5.514755 1.693885 2.791904 3.966933 0.000000 16 H 4.810935 2.539033 3.932453 4.829125 1.849701 17 C 5.342981 2.745734 2.417904 2.962593 2.558773 18 H 6.092990 2.457815 2.325105 3.315634 2.067351 19 H 5.903863 3.628612 2.913135 3.130056 3.607604 16 17 18 19 16 H 0.000000 17 C 3.992269 0.000000 18 H 3.810303 1.078422 0.000000 19 H 5.068080 1.080632 1.791347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698972 -1.160493 -0.247449 2 6 0 -1.556009 -1.455779 0.408582 3 6 0 -0.565345 -0.425161 0.750765 4 6 0 -0.869793 0.960089 0.300344 5 6 0 -2.115013 1.193187 -0.431697 6 6 0 -2.991821 0.195375 -0.677398 7 1 0 -3.423424 -1.938072 -0.486317 8 1 0 -1.334267 -2.479128 0.701858 9 6 0 0.057687 1.936591 0.479011 10 1 0 -2.309017 2.206991 -0.775182 11 1 0 -3.918989 0.375023 -1.215247 12 8 0 1.792482 1.173917 -0.160375 13 16 0 2.350376 -0.190987 -0.229972 14 8 0 2.102080 -1.228096 -1.183902 15 1 0 0.874388 1.738101 1.146548 16 1 0 -0.038633 2.919595 0.054826 17 6 0 0.620570 -0.800249 1.345728 18 1 0 1.318371 -0.153312 1.853213 19 1 0 0.781237 -1.841333 1.586759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8071189 0.7134162 0.6060369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9268043880 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997452 0.027061 0.037933 -0.054014 Ang= 8.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152962671492E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0004 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 -0.002387700 0.001529286 -0.000476543 2 6 0.003078024 0.004825804 0.000329667 3 6 0.002860990 0.006765589 -0.003830150 4 6 0.002457055 -0.019937497 -0.003336513 5 6 0.005422876 0.000002051 -0.000633179 6 6 0.000392218 -0.002332250 -0.000561752 7 1 -0.001326105 0.000018074 0.000294580 8 1 0.001819606 -0.000315037 0.000382858 9 6 -0.013990561 -0.005543394 0.013662436 10 1 0.000450189 0.001602989 0.000586615 11 1 -0.000387729 -0.001130400 0.000325907 12 8 0.023630629 -0.009295760 -0.047165022 13 16 -0.022882628 0.002730737 0.005325879 14 8 0.004083649 0.007349218 0.000039605 15 1 0.009379962 0.013942648 0.024982575 16 1 0.001780214 0.003039371 -0.002229277 17 6 -0.012830736 -0.002599587 0.004158289 18 1 -0.003253836 -0.000228191 0.009084504 19 1 0.001703884 -0.000423652 -0.000940479 ------------------------------------------------------------------- Cartesian Forces: Max 0.047165022 RMS 0.009993435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034086109 RMS 0.007374728 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.12D-02 DEPred=-2.30D-02 R= 4.86D-01 Trust test= 4.86D-01 RLast= 6.04D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.01368 0.01819 0.01822 0.01961 Eigenvalues --- 0.02025 0.02107 0.02134 0.02165 0.02203 Eigenvalues --- 0.02302 0.02656 0.02864 0.03266 0.05532 Eigenvalues --- 0.07834 0.14524 0.15966 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16041 0.16450 0.21991 Eigenvalues --- 0.22304 0.22897 0.24510 0.24751 0.29293 Eigenvalues --- 0.33586 0.33652 0.33673 0.33684 0.35139 Eigenvalues --- 0.37185 0.37226 0.37245 0.38421 0.39543 Eigenvalues --- 0.40117 0.42178 0.43272 0.48576 0.49661 Eigenvalues --- 0.52641 0.84608 1.00052 1.085371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36253091D-02 EMin= 3.96053123D-03 Quartic linear search produced a step of -0.21215. Iteration 1 RMS(Cart)= 0.14659948 RMS(Int)= 0.03259348 Iteration 2 RMS(Cart)= 0.05995294 RMS(Int)= 0.00973163 Iteration 3 RMS(Cart)= 0.02960999 RMS(Int)= 0.00523510 Iteration 4 RMS(Cart)= 0.00150867 RMS(Int)= 0.00518135 Iteration 5 RMS(Cart)= 0.00009763 RMS(Int)= 0.00518133 Iteration 6 RMS(Cart)= 0.00000587 RMS(Int)= 0.00518133 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00518133 Iteration 1 RMS(Cart)= 0.00133452 RMS(Int)= 0.00018676 Iteration 2 RMS(Cart)= 0.00010063 RMS(Int)= 0.00019194 Iteration 3 RMS(Cart)= 0.00001907 RMS(Int)= 0.00019328 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00019353 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00019358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55214 0.00253 0.00204 -0.00305 -0.00142 2.55071 R2 2.74433 -0.00234 -0.00324 -0.01596 -0.02016 2.72417 R3 2.05843 0.00063 0.00091 0.00142 0.00233 2.06076 R4 2.77775 -0.00476 -0.00232 -0.02880 -0.03064 2.74712 R5 2.05488 0.00120 0.00112 0.00150 0.00263 2.05750 R6 2.81213 -0.01327 0.00829 -0.13028 -0.11803 2.69410 R7 2.60554 -0.01329 0.00890 -0.13561 -0.12740 2.47814 R8 2.76494 -0.00462 -0.00315 -0.00922 -0.01197 2.75297 R9 2.56732 0.00823 0.00231 0.09138 0.09772 2.66503 R10 2.55273 0.00183 0.00137 0.00569 0.00651 2.55924 R11 2.05574 0.00113 0.00110 0.00126 0.00236 2.05810 R12 2.05381 0.00045 0.00133 -0.00150 -0.00017 2.05364 R13 3.77945 0.00317 0.00000 0.00000 0.00000 3.77945 R14 2.02827 0.00898 -0.00523 0.07282 0.06790 2.09617 R15 2.03135 0.00203 -0.00064 0.00606 0.00541 2.03676 R16 2.78954 -0.01990 -0.00545 -0.01344 -0.01950 2.77004 R17 3.20098 0.03409 -0.03169 0.25745 0.23148 3.43246 R18 2.70385 -0.00628 0.00532 -0.02819 -0.02286 2.68098 R19 4.56918 0.00623 0.00000 0.00000 0.00000 4.56918 R20 2.03792 0.00014 0.00005 -0.00645 -0.00640 2.03152 R21 2.04210 0.00123 -0.00148 0.00723 0.00575 2.04785 A1 2.11602 -0.00148 0.00093 -0.02271 -0.02185 2.09417 A2 2.10983 0.00194 -0.00215 0.02736 0.02526 2.13508 A3 2.05719 -0.00044 0.00125 -0.00463 -0.00333 2.05386 A4 2.12958 -0.00074 0.00041 -0.00342 -0.00174 2.12784 A5 2.10523 0.00182 -0.00179 0.01886 0.01643 2.12167 A6 2.04837 -0.00107 0.00137 -0.01544 -0.01469 2.03368 A7 2.03122 0.00202 -0.00256 0.04629 0.04343 2.07465 A8 2.08219 0.00339 -0.00661 0.03424 0.02388 2.10607 A9 2.16496 -0.00508 0.01007 -0.08217 -0.06735 2.09760 A10 2.06446 0.00238 0.00154 -0.02768 -0.02812 2.03634 A11 2.08244 -0.00308 0.00525 0.04447 0.05990 2.14235 A12 2.13211 0.00059 -0.00631 -0.01964 -0.03408 2.09803 A13 2.12437 -0.00063 -0.00146 0.02370 0.02346 2.14782 A14 2.04679 -0.00096 0.00287 -0.03200 -0.02974 2.01705 A15 2.11203 0.00159 -0.00143 0.00831 0.00628 2.11831 A16 2.10006 -0.00155 0.00121 -0.01655 -0.01553 2.08454 A17 2.06334 -0.00035 0.00137 -0.00924 -0.00777 2.05557 A18 2.11957 0.00189 -0.00257 0.02576 0.02328 2.14285 A19 2.05820 -0.00385 -0.01925 0.27806 0.26449 2.32269 A20 2.14627 0.00522 0.00602 -0.10576 -0.10409 2.04217 A21 2.07455 -0.00024 0.01345 -0.16516 -0.15631 1.91824 A22 2.15219 -0.00389 -0.03155 0.00958 0.00193 2.15411 A23 2.26017 0.00186 -0.00631 -0.01376 -0.02007 2.24010 A24 1.56495 -0.01767 0.01787 -0.14900 -0.12598 1.43897 A25 2.20981 -0.00799 0.00059 -0.06870 -0.06835 2.14146 A26 2.07855 0.00446 -0.00476 0.05768 0.05268 2.13123 A27 1.95711 0.00180 0.00620 -0.00327 0.00267 1.95978 D1 0.02572 -0.00045 -0.00292 0.00618 0.00184 0.02755 D2 -3.11212 -0.00223 -0.00619 0.00290 -0.00560 -3.11772 D3 -3.13491 0.00087 0.00034 0.00741 0.00778 -3.12713 D4 0.01044 -0.00091 -0.00292 0.00413 0.00034 0.01079 D5 0.00534 0.00116 0.00125 0.00454 0.00641 0.01174 D6 3.12526 0.00084 0.00173 0.00332 0.00612 3.13138 D7 -3.11778 -0.00014 -0.00192 0.00300 0.00042 -3.11736 D8 0.00214 -0.00047 -0.00143 0.00178 0.00013 0.00227 D9 -0.02996 -0.00147 0.00100 -0.01575 -0.01543 -0.04540 D10 -3.07047 -0.00451 -0.01327 0.00647 -0.01088 -3.08135 D11 3.10799 0.00026 0.00419 -0.01251 -0.00829 3.09970 D12 0.06749 -0.00278 -0.01008 0.00972 -0.00373 0.06375 D13 0.00544 0.00257 0.00251 0.01339 0.01824 0.02368 D14 -3.04021 0.00377 -0.00384 0.04712 0.04426 -2.99595 D15 3.04062 0.00634 0.01715 -0.00203 0.01953 3.06016 D16 -0.00503 0.00753 0.01079 0.03170 0.04555 0.04052 D17 -2.87017 0.00896 -0.00815 0.07938 0.07249 -2.79768 D18 -0.04427 0.00241 0.00161 0.02236 0.02531 -0.01896 D19 0.38075 0.00519 -0.02328 0.09481 0.07020 0.45095 D20 -3.07654 -0.00137 -0.01351 0.03780 0.02302 -3.05352 D21 0.02425 -0.00193 -0.00431 -0.00245 -0.00944 0.01481 D22 -3.11511 -0.00075 -0.00175 -0.00482 -0.00846 -3.12357 D23 3.06702 -0.00337 0.00270 -0.03350 -0.02929 3.03773 D24 -0.07235 -0.00219 0.00526 -0.03587 -0.02831 -0.10066 D25 -0.25559 0.01313 0.04838 -0.00074 0.05700 -0.19859 D26 2.98514 -0.00024 0.00959 -0.07727 -0.05725 2.92788 D27 2.98581 0.01428 0.04145 0.03461 0.08332 3.06913 D28 -0.05665 0.00091 0.00266 -0.04192 -0.03094 -0.08758 D29 -0.03039 0.00010 0.00248 -0.00668 -0.00291 -0.03330 D30 3.13358 0.00047 0.00194 -0.00496 -0.00218 3.13140 D31 3.10889 -0.00113 -0.00014 -0.00427 -0.00399 3.10490 D32 -0.01032 -0.00076 -0.00069 -0.00255 -0.00326 -0.01358 D33 1.60690 -0.00860 -0.01453 -0.15078 -0.14196 1.46493 D34 -1.62965 0.00454 0.02295 -0.07536 -0.03268 -1.66233 D35 2.07661 0.01157 -0.05106 0.15115 0.10009 2.17671 D36 -2.11471 0.03025 0.06095 0.40587 0.46158 -1.65313 Item Value Threshold Converged? Maximum Force 0.033240 0.000450 NO RMS Force 0.007421 0.000300 NO Maximum Displacement 1.212216 0.001800 NO RMS Displacement 0.211273 0.001200 NO Predicted change in Energy=-2.609311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141610 -0.801360 -0.100142 2 6 0 0.205247 -0.783459 -0.013206 3 6 0 0.948099 0.454652 0.155696 4 6 0 0.234185 1.688530 0.175013 5 6 0 -1.215118 1.607524 0.051512 6 6 0 -1.882696 0.434481 -0.059940 7 1 0 -1.706462 -1.727247 -0.213621 8 1 0 0.791764 -1.699417 -0.062879 9 6 0 0.878464 2.942961 0.161519 10 1 0 -1.740846 2.561333 0.050782 11 1 0 -2.964868 0.378972 -0.142565 12 8 0 2.029479 2.846442 -1.471224 13 16 0 2.470704 1.543291 -1.976998 14 8 0 1.786174 0.661045 -2.852104 15 1 0 1.934730 3.253680 0.296374 16 1 0 0.262682 3.807466 -0.025872 17 6 0 2.259391 0.451331 0.169914 18 1 0 2.837655 1.255255 0.588269 19 1 0 2.834170 -0.462474 0.075349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349779 0.000000 3 C 2.451511 1.453712 0.000000 4 C 2.857985 2.479314 1.425659 0.000000 5 C 2.414772 2.781803 2.453462 1.456810 0.000000 6 C 1.441571 2.417658 2.839068 2.471645 1.354294 7 H 1.090505 2.141386 3.455977 3.947744 3.381185 8 H 2.132096 1.088783 2.170767 3.441754 3.869951 9 C 4.262524 3.790773 2.489290 1.410275 2.485675 10 H 3.419000 3.870272 3.417534 2.162861 1.089101 11 H 2.172384 3.378996 3.925048 3.471273 2.146772 12 O 5.024155 4.316228 3.088189 2.697024 3.792236 13 S 4.697743 3.795068 2.837577 3.107131 4.207643 14 O 4.275961 3.556018 3.129190 3.553567 4.281887 15 H 5.105335 4.402891 2.971160 2.314363 3.562489 16 H 4.818592 4.591303 3.426970 2.128628 2.651344 17 C 3.634416 2.403695 1.311373 2.373215 3.663743 18 H 4.531901 3.383445 2.097261 2.671434 4.103312 19 H 3.994054 2.649926 2.098770 3.375896 4.547767 6 7 8 9 10 6 C 0.000000 7 H 2.174338 0.000000 8 H 3.421442 2.502925 0.000000 9 C 3.737047 5.351021 4.648607 0.000000 10 H 2.134450 4.296860 4.957925 2.649281 0.000000 11 H 1.086740 2.454546 4.293988 4.630087 2.509643 12 O 4.807743 6.038001 4.917337 2.000000 4.075923 13 S 4.884328 5.590584 4.122844 3.011238 4.783874 14 O 4.616071 4.986385 3.786873 3.887544 4.947495 15 H 4.758948 6.190962 5.095940 1.109247 3.748269 16 H 3.997604 5.877570 5.532365 1.077809 2.360689 17 C 4.148494 4.541068 2.614162 2.848728 4.524180 18 H 4.834827 5.494301 3.652362 2.620858 4.791388 19 H 4.803296 4.722339 2.391768 3.928002 5.484048 11 12 13 14 15 11 H 0.000000 12 O 5.726888 0.000000 13 S 5.853735 1.465840 0.000000 14 O 5.476637 2.596533 1.418715 0.000000 15 H 5.697602 1.816377 2.894982 4.081268 0.000000 16 H 4.710124 2.476729 3.716011 4.495396 1.790605 17 C 5.234096 2.912516 2.417904 3.066025 2.823926 18 H 5.913650 2.725167 2.607338 3.646212 2.212279 19 H 5.863817 3.740099 2.892634 3.306142 3.829836 16 17 18 19 16 H 0.000000 17 C 3.910092 0.000000 18 H 3.677150 1.075036 0.000000 19 H 4.985497 1.083675 1.792677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613183 -1.001251 -0.235670 2 6 0 -1.542604 -1.325097 0.519901 3 6 0 -0.528470 -0.346139 0.875504 4 6 0 -0.642706 0.979910 0.364578 5 6 0 -1.805822 1.262899 -0.465707 6 6 0 -2.757783 0.340372 -0.742883 7 1 0 -3.384678 -1.726875 -0.495417 8 1 0 -1.396499 -2.335676 0.897830 9 6 0 0.375055 1.944842 0.512716 10 1 0 -1.866078 2.276052 -0.860717 11 1 0 -3.628432 0.559148 -1.355346 12 8 0 1.975518 1.044243 -0.279395 13 16 0 2.047775 -0.419459 -0.311689 14 8 0 1.520536 -1.305500 -1.286215 15 1 0 1.300992 1.981930 1.122383 16 1 0 0.286335 2.843979 -0.074951 17 6 0 0.535876 -0.701890 1.553963 18 1 0 1.140967 0.002004 2.096273 19 1 0 0.692387 -1.721033 1.887438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7033834 0.8137990 0.7025660 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7821591177 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998644 0.019033 -0.013766 0.046452 Ang= 5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122287986963E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0004 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 -0.002474272 -0.004781852 -0.000591744 2 6 -0.002677126 -0.011597502 -0.001133475 3 6 -0.054990368 -0.009420374 -0.000756930 4 6 0.002814454 0.051159107 0.002520651 5 6 -0.003257561 0.009093003 0.000904072 6 6 -0.001057331 0.004199414 -0.000396982 7 1 0.000916766 -0.000238106 0.000162211 8 1 -0.000260722 -0.001398709 0.000085293 9 6 -0.016738242 -0.024420845 -0.004081077 10 1 -0.002667009 0.000452732 0.000432193 11 1 -0.000198465 0.001529305 0.000257539 12 8 0.002380089 -0.009695981 -0.017730159 13 16 0.000881703 0.006419158 0.009116130 14 8 -0.001483161 -0.004264705 -0.006310134 15 1 -0.011797702 -0.010266062 0.018362171 16 1 -0.001760306 0.005271891 0.000426877 17 6 0.082372859 -0.005638912 -0.001661503 18 1 0.006873367 0.004120380 0.000657098 19 1 0.003123027 -0.000521943 -0.000262231 ------------------------------------------------------------------- Cartesian Forces: Max 0.082372859 RMS 0.016245349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092074963 RMS 0.012679450 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.07D-03 DEPred=-2.61D-02 R= 1.18D-01 Trust test= 1.18D-01 RLast= 7.23D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.01360 0.01824 0.01845 0.01980 Eigenvalues --- 0.02031 0.02121 0.02140 0.02170 0.02210 Eigenvalues --- 0.02306 0.02742 0.03105 0.05388 0.07002 Eigenvalues --- 0.08450 0.13395 0.15922 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16036 0.16230 0.21976 Eigenvalues --- 0.21997 0.22499 0.24473 0.24747 0.27445 Eigenvalues --- 0.33574 0.33652 0.33673 0.33684 0.36210 Eigenvalues --- 0.37216 0.37220 0.37260 0.38677 0.39850 Eigenvalues --- 0.40867 0.42179 0.43843 0.48482 0.49667 Eigenvalues --- 0.71075 0.83804 0.90153 1.074421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00472501D-02 EMin= 5.29608744D-03 Quartic linear search produced a step of -0.45266. Iteration 1 RMS(Cart)= 0.07437320 RMS(Int)= 0.00785390 Iteration 2 RMS(Cart)= 0.02486831 RMS(Int)= 0.00301440 Iteration 3 RMS(Cart)= 0.00081189 RMS(Int)= 0.00297185 Iteration 4 RMS(Cart)= 0.00003006 RMS(Int)= 0.00297185 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00297185 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00297185 Iteration 1 RMS(Cart)= 0.00082868 RMS(Int)= 0.00010462 Iteration 2 RMS(Cart)= 0.00004628 RMS(Int)= 0.00010677 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00010711 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00010716 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55071 0.00679 0.00064 0.00756 0.00845 2.55917 R2 2.72417 0.00972 0.00912 0.00768 0.01723 2.74140 R3 2.06076 -0.00029 -0.00105 0.00019 -0.00087 2.05989 R4 2.74712 0.01354 0.01387 0.00961 0.02333 2.77044 R5 2.05750 0.00103 -0.00119 0.00294 0.00175 2.05925 R6 2.69410 0.03353 0.05343 0.00895 0.06037 2.75447 R7 2.47814 0.09207 0.05767 0.05473 0.11251 2.59064 R8 2.75297 0.00141 0.00542 -0.00298 0.00220 2.75517 R9 2.66503 -0.04425 -0.04423 -0.03019 -0.07639 2.58864 R10 2.55924 0.00017 -0.00295 0.00072 -0.00204 2.55720 R11 2.05810 0.00168 -0.00107 0.00385 0.00278 2.06089 R12 2.05364 0.00010 0.00008 -0.00015 -0.00007 2.05357 R13 3.77945 0.00541 0.00000 0.00000 0.00000 3.77945 R14 2.09617 -0.01609 -0.03074 -0.00298 -0.03405 2.06212 R15 2.03676 0.00516 -0.00245 0.01141 0.00896 2.04572 R16 2.77004 -0.00332 0.00883 -0.00748 0.00135 2.77139 R17 3.43246 0.01459 -0.10478 0.19819 0.08853 3.52099 R18 2.68098 0.00726 0.01035 -0.00784 0.00251 2.68349 R19 4.56918 -0.00365 0.00000 0.00000 0.00000 4.56918 R20 2.03152 0.00703 0.00290 0.00947 0.01237 2.04389 R21 2.04785 0.00212 -0.00260 0.00654 0.00393 2.05178 A1 2.09417 0.00442 0.00989 0.00274 0.01264 2.10681 A2 2.13508 -0.00314 -0.01143 0.00235 -0.00912 2.12596 A3 2.05386 -0.00127 0.00151 -0.00492 -0.00345 2.05041 A4 2.12784 -0.00112 0.00079 -0.00160 -0.00132 2.12652 A5 2.12167 -0.00042 -0.00744 0.00525 -0.00193 2.11974 A6 2.03368 0.00154 0.00665 -0.00368 0.00321 2.03689 A7 2.07465 -0.01097 -0.01966 -0.00962 -0.02897 2.04568 A8 2.10607 0.00059 -0.01081 0.00874 -0.00019 2.10588 A9 2.09760 0.01038 0.03049 0.00313 0.03105 2.12865 A10 2.03634 0.00752 0.01273 0.01318 0.02688 2.06321 A11 2.14235 -0.00379 -0.02712 0.00526 -0.02713 2.11522 A12 2.09803 -0.00367 0.01543 -0.01767 0.00189 2.09992 A13 2.14782 -0.00411 -0.01062 -0.00613 -0.01748 2.13035 A14 2.01705 0.00418 0.01346 0.00212 0.01594 2.03299 A15 2.11831 -0.00007 -0.00284 0.00402 0.00154 2.11985 A16 2.08454 0.00427 0.00703 0.00159 0.00856 2.09310 A17 2.05557 -0.00054 0.00352 -0.00233 0.00118 2.05676 A18 2.14285 -0.00373 -0.01054 0.00095 -0.00959 2.13327 A19 2.32269 -0.01597 -0.11972 0.00298 -0.11922 2.20348 A20 2.04217 0.00975 0.04712 0.01674 0.06611 2.10829 A21 1.91824 0.00625 0.07076 -0.02037 0.05294 1.97118 A22 2.15411 0.00591 -0.00087 -0.00313 -0.01755 2.13656 A23 2.24010 0.00348 0.00909 0.00931 0.01839 2.25850 A24 1.43897 0.00012 0.05702 -0.08704 -0.03180 1.40717 A25 2.14146 0.00371 0.03094 -0.01968 0.01113 2.15259 A26 2.13123 0.00112 -0.02385 0.03012 0.00613 2.13736 A27 1.95978 -0.00391 -0.00121 -0.00460 -0.00595 1.95382 D1 0.02755 -0.00004 -0.00083 -0.00792 -0.00800 0.01956 D2 -3.11772 0.00000 0.00253 -0.01816 -0.01425 -3.13197 D3 -3.12713 0.00008 -0.00352 0.00707 0.00344 -3.12369 D4 0.01079 0.00012 -0.00016 -0.00317 -0.00282 0.00797 D5 0.01174 -0.00008 -0.00290 0.00451 0.00115 0.01289 D6 3.13138 0.00024 -0.00277 0.01470 0.01132 -3.14048 D7 -3.11736 -0.00018 -0.00019 -0.00985 -0.00976 -3.12712 D8 0.00227 0.00015 -0.00006 0.00034 0.00042 0.00269 D9 -0.04540 0.00064 0.00699 -0.00024 0.00711 -0.03829 D10 -3.08135 -0.00002 0.00492 -0.02480 -0.01723 -3.09858 D11 3.09970 0.00060 0.00375 0.00949 0.01310 3.11280 D12 0.06375 -0.00005 0.00169 -0.01507 -0.01125 0.05250 D13 0.02368 -0.00038 -0.00826 0.01158 0.00202 0.02570 D14 -2.99595 -0.00076 -0.02004 0.00557 -0.01474 -3.01069 D15 3.06016 -0.00032 -0.00884 0.03637 0.02470 3.08485 D16 0.04052 -0.00070 -0.02062 0.03036 0.00794 0.04846 D17 -2.79768 -0.00202 -0.03281 0.01448 -0.01900 -2.81668 D18 -0.01896 0.00042 -0.01146 0.03385 0.02177 0.00281 D19 0.45095 -0.00138 -0.03178 -0.00964 -0.04080 0.41015 D20 -3.05352 0.00106 -0.01042 0.00973 -0.00003 -3.05355 D21 0.01481 -0.00010 0.00427 -0.01564 -0.00982 0.00500 D22 -3.12357 -0.00037 0.00383 -0.01819 -0.01338 -3.13696 D23 3.03773 0.00023 0.01326 -0.00816 0.00462 3.04234 D24 -0.10066 -0.00004 0.01281 -0.01071 0.00105 -0.09961 D25 -0.19859 -0.00235 -0.02580 0.05620 0.02425 -0.17434 D26 2.92788 0.00102 0.02592 -0.00571 0.01381 2.94169 D27 3.06913 -0.00349 -0.03771 0.04783 0.00552 3.07465 D28 -0.08758 -0.00012 0.01400 -0.01408 -0.00492 -0.09250 D29 -0.03330 0.00026 0.00132 0.00770 0.00829 -0.02501 D30 3.13140 -0.00013 0.00099 -0.00297 -0.00250 3.12890 D31 3.10490 0.00055 0.00181 0.01039 0.01206 3.11696 D32 -0.01358 0.00016 0.00148 -0.00028 0.00127 -0.01231 D33 1.46493 0.00193 0.06426 -0.07953 -0.02781 1.43712 D34 -1.66233 -0.00130 0.01479 -0.02110 -0.01830 -1.68063 D35 2.17671 0.00507 -0.04531 0.05102 0.00571 2.18241 D36 -1.65313 -0.00381 -0.20894 -0.05408 -0.25919 -1.91232 Item Value Threshold Converged? Maximum Force 0.092058 0.000450 NO RMS Force 0.012809 0.000300 NO Maximum Displacement 0.300851 0.001800 NO RMS Displacement 0.078878 0.001200 NO Predicted change in Energy=-1.204163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132865 -0.770267 -0.134600 2 6 0 0.218315 -0.756221 -0.044513 3 6 0 0.968077 0.489649 0.142525 4 6 0 0.202180 1.729262 0.179535 5 6 0 -1.248730 1.646794 0.062280 6 6 0 -1.892419 0.464112 -0.072317 7 1 0 -1.690892 -1.698586 -0.257200 8 1 0 0.801372 -1.675228 -0.098727 9 6 0 0.826265 2.948561 0.197449 10 1 0 -1.793240 2.591330 0.088914 11 1 0 -2.974481 0.398613 -0.148322 12 8 0 1.891343 2.729391 -1.481114 13 16 0 2.455505 1.485907 -2.016143 14 8 0 1.848105 0.501841 -2.840281 15 1 0 1.893701 3.125041 0.339619 16 1 0 0.265075 3.860793 0.039942 17 6 0 2.338443 0.481872 0.180324 18 1 0 2.926161 1.289329 0.595555 19 1 0 2.919231 -0.429185 0.072950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.465389 1.466055 0.000000 4 C 2.851081 2.495612 1.457604 0.000000 5 C 2.427832 2.817464 2.501931 1.457974 0.000000 6 C 1.450687 2.438275 2.868667 2.459955 1.353214 7 H 1.090047 2.139710 3.466738 3.940127 3.389563 8 H 2.135770 1.089711 2.184648 3.467998 3.907002 9 C 4.216411 3.762121 2.463610 1.369852 2.453258 10 H 3.433131 3.907717 3.470564 2.175563 1.090574 11 H 2.181288 3.396816 3.954319 3.459666 2.140216 12 O 4.817316 4.124601 2.916345 2.571242 3.662532 13 S 4.637555 3.730882 2.804429 3.155582 4.250539 14 O 4.221985 3.472068 3.109941 3.651701 4.396154 15 H 4.955644 4.244840 2.800164 2.198880 3.483821 16 H 4.840601 4.618023 3.445192 2.137024 2.682145 17 C 3.703648 2.465435 1.370909 2.473783 3.773432 18 H 4.609853 3.453461 2.163057 2.790463 4.223965 19 H 4.071719 2.723178 2.157800 3.471689 4.656362 6 7 8 9 10 6 C 0.000000 7 H 2.179922 0.000000 8 H 3.440056 2.497407 0.000000 9 C 3.692764 5.304598 4.633332 0.000000 10 H 2.135624 4.305073 4.997073 2.645978 0.000000 11 H 1.086703 2.461239 4.308171 4.589931 2.501923 12 O 4.629584 5.825577 4.743385 2.000000 4.007518 13 S 4.871033 5.516111 4.050360 3.113481 4.868784 14 O 4.653447 4.902927 3.653957 4.032170 5.119135 15 H 4.645960 6.039278 4.942460 1.091227 3.733796 16 H 4.025522 5.900915 5.563666 1.082548 2.418801 17 C 4.238436 4.602322 2.663369 2.893360 4.639933 18 H 4.934141 5.565250 3.712863 2.705753 4.921853 19 H 4.896025 4.793080 2.463214 3.975572 5.597424 11 12 13 14 15 11 H 0.000000 12 O 5.557436 0.000000 13 S 5.844288 1.466556 0.000000 14 O 5.524006 2.609824 1.420043 0.000000 15 H 5.600954 1.863227 2.924380 4.122501 0.000000 16 H 4.745194 2.497685 3.829562 4.699386 1.812059 17 C 5.323730 2.830481 2.417904 3.060210 2.685054 18 H 6.013676 2.730784 2.661039 3.686097 2.121631 19 H 5.955674 3.667189 2.871747 3.240530 3.708821 16 17 18 19 16 H 0.000000 17 C 3.966822 0.000000 18 H 3.741993 1.081580 0.000000 19 H 5.044754 1.085757 1.796233 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501867 -1.140192 -0.204460 2 6 0 -1.404564 -1.378451 0.552611 3 6 0 -0.452916 -0.315885 0.891196 4 6 0 -0.707599 1.008189 0.337505 5 6 0 -1.898827 1.195110 -0.482082 6 6 0 -2.764011 0.185236 -0.732679 7 1 0 -3.217771 -1.927059 -0.442210 8 1 0 -1.191242 -2.371201 0.948099 9 6 0 0.204201 2.021425 0.473402 10 1 0 -2.059457 2.195490 -0.885552 11 1 0 -3.658721 0.324326 -1.333571 12 8 0 1.760877 1.097196 -0.376633 13 16 0 2.063479 -0.337487 -0.346588 14 8 0 1.595467 -1.375386 -1.195265 15 1 0 1.093771 2.008517 1.105284 16 1 0 0.099771 2.940210 -0.089483 17 6 0 0.676276 -0.594030 1.617111 18 1 0 1.249511 0.161359 2.137307 19 1 0 0.913576 -1.594758 1.965105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6530446 0.8309465 0.7081251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6573767874 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 0.020607 -0.006600 -0.028116 Ang= 4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.975178348313E-03 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0000 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 0.000543878 0.001464670 0.000480708 2 6 0.001275974 0.001125351 0.000213820 3 6 -0.001083913 -0.004821790 0.002909844 4 6 0.000245217 -0.000089303 0.004822057 5 6 -0.001068953 0.001393051 0.000843295 6 6 0.001570894 -0.001416591 -0.000408243 7 1 0.000527025 0.000028529 -0.000100719 8 1 -0.000306821 0.000150868 -0.000177552 9 6 -0.000815384 -0.000038520 -0.004801700 10 1 -0.000762991 -0.000279832 0.000246832 11 1 -0.000147664 0.000288026 -0.000076667 12 8 0.008244649 -0.005493421 -0.024899198 13 16 -0.004152757 0.008360694 0.016341645 14 8 -0.000608876 -0.003090701 -0.006078576 15 1 -0.002743490 0.000527735 0.016104664 16 1 0.000089338 0.001724165 0.001006839 17 6 0.002452654 -0.001878159 -0.005968077 18 1 -0.000605730 0.000572440 -0.001513380 19 1 -0.002653050 0.001472787 0.001054408 ------------------------------------------------------------------- Cartesian Forces: Max 0.024899198 RMS 0.005204700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010668285 RMS 0.002942539 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.13D-02 DEPred=-1.20D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.4270D+00 1.0984D+00 Trust test= 9.35D-01 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.01376 0.01822 0.01836 0.01979 Eigenvalues --- 0.02028 0.02124 0.02139 0.02168 0.02208 Eigenvalues --- 0.02305 0.02747 0.03062 0.04411 0.07895 Eigenvalues --- 0.08338 0.12829 0.15867 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.16261 0.21915 Eigenvalues --- 0.22016 0.22481 0.24639 0.24810 0.27130 Eigenvalues --- 0.33573 0.33652 0.33673 0.33685 0.36416 Eigenvalues --- 0.37161 0.37223 0.37297 0.38570 0.39970 Eigenvalues --- 0.40924 0.42144 0.43566 0.48544 0.49682 Eigenvalues --- 0.68039 0.85564 0.91941 1.078961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18750549D-02 EMin= 6.96054009D-03 Quartic linear search produced a step of -0.02969. Iteration 1 RMS(Cart)= 0.12701165 RMS(Int)= 0.02953659 Iteration 2 RMS(Cart)= 0.05336787 RMS(Int)= 0.00567945 Iteration 3 RMS(Cart)= 0.00387448 RMS(Int)= 0.00406534 Iteration 4 RMS(Cart)= 0.00012064 RMS(Int)= 0.00406523 Iteration 5 RMS(Cart)= 0.00000459 RMS(Int)= 0.00406523 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.00406523 Iteration 1 RMS(Cart)= 0.00095938 RMS(Int)= 0.00013960 Iteration 2 RMS(Cart)= 0.00009848 RMS(Int)= 0.00014459 Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00014606 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00014633 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00014638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 -0.00182 -0.00025 0.00112 0.00132 2.56048 R2 2.74140 -0.00117 -0.00051 0.00170 0.00194 2.74334 R3 2.05989 -0.00028 0.00003 -0.00119 -0.00117 2.05872 R4 2.77044 -0.00301 -0.00069 0.00636 0.00540 2.77584 R5 2.05925 -0.00028 -0.00005 0.00109 0.00104 2.06030 R6 2.75447 0.00381 -0.00179 0.04382 0.03840 2.79287 R7 2.59064 -0.00105 -0.00334 0.06719 0.06377 2.65441 R8 2.75517 0.00101 -0.00007 0.00356 0.00308 2.75825 R9 2.58864 0.00287 0.00227 -0.01714 -0.01782 2.57082 R10 2.55720 -0.00010 0.00006 -0.00179 -0.00142 2.55578 R11 2.06089 0.00014 -0.00008 0.00347 0.00339 2.06428 R12 2.05357 0.00014 0.00000 -0.00044 -0.00044 2.05313 R13 3.77945 0.01067 0.00000 0.00000 0.00000 3.77945 R14 2.06212 -0.00325 0.00101 -0.01425 -0.01179 2.05033 R15 2.04572 0.00126 -0.00027 0.01492 0.01465 2.06037 R16 2.77139 -0.01005 -0.00004 -0.01426 -0.01291 2.75848 R17 3.52099 0.00772 -0.00263 0.21302 0.20742 3.72841 R18 2.68349 0.00593 -0.00007 -0.00123 -0.00130 2.68219 R19 4.56918 -0.00295 0.00000 0.00000 0.00000 4.56918 R20 2.04389 -0.00048 -0.00037 0.01001 0.00964 2.05353 R21 2.05178 -0.00276 -0.00012 -0.00085 -0.00097 2.05081 A1 2.10681 0.00068 -0.00038 0.00381 0.00351 2.11032 A2 2.12596 -0.00079 0.00027 -0.00140 -0.00118 2.12478 A3 2.05041 0.00011 0.00010 -0.00242 -0.00238 2.04804 A4 2.12652 -0.00008 0.00004 0.00389 0.00297 2.12948 A5 2.11974 -0.00016 0.00006 0.00062 0.00107 2.12081 A6 2.03689 0.00024 -0.00010 -0.00435 -0.00404 2.03285 A7 2.04568 0.00094 0.00086 -0.01090 -0.00950 2.03618 A8 2.10588 -0.00299 0.00001 -0.03117 -0.02777 2.07810 A9 2.12865 0.00195 -0.00092 0.03867 0.03260 2.16125 A10 2.06321 -0.00163 -0.00080 -0.00048 0.00018 2.06340 A11 2.11522 0.00342 0.00081 0.05674 0.04993 2.16515 A12 2.09992 -0.00172 -0.00006 -0.05425 -0.04850 2.05142 A13 2.13035 -0.00073 0.00052 -0.00028 -0.00105 2.12929 A14 2.03299 0.00116 -0.00047 0.00448 0.00454 2.03753 A15 2.11985 -0.00043 -0.00005 -0.00420 -0.00370 2.11615 A16 2.09310 0.00083 -0.00025 0.00462 0.00428 2.09738 A17 2.05676 -0.00012 -0.00004 -0.00169 -0.00173 2.05502 A18 2.13327 -0.00072 0.00028 -0.00276 -0.00249 2.13077 A19 2.20348 0.00016 0.00354 0.04969 0.04133 2.24481 A20 2.10829 0.00112 -0.00196 0.00236 -0.00818 2.10011 A21 1.97118 -0.00114 -0.00157 -0.04629 -0.05948 1.91169 A22 2.13656 -0.00829 0.00052 -0.09185 -0.10739 2.02917 A23 2.25850 0.00292 -0.00055 0.01476 0.01421 2.27271 A24 1.40717 0.00287 0.00094 -0.09175 -0.08895 1.31822 A25 2.15259 0.00029 -0.00033 -0.00264 -0.00308 2.14951 A26 2.13736 -0.00157 -0.00018 0.01525 0.01496 2.15232 A27 1.95382 0.00129 0.00018 -0.00508 -0.00501 1.94881 D1 0.01956 0.00007 0.00024 0.00077 0.00140 0.02095 D2 -3.13197 0.00068 0.00042 0.02119 0.02244 -3.10953 D3 -3.12369 -0.00030 -0.00010 -0.00764 -0.00794 -3.13163 D4 0.00797 0.00031 0.00008 0.01279 0.01311 0.02108 D5 0.01289 -0.00036 -0.00003 -0.01359 -0.01409 -0.00119 D6 -3.14048 -0.00008 -0.00034 0.00276 0.00179 -3.13869 D7 -3.12712 -0.00001 0.00029 -0.00554 -0.00515 -3.13227 D8 0.00269 0.00027 -0.00001 0.01081 0.01073 0.01342 D9 -0.03829 0.00035 -0.00021 0.01716 0.01738 -0.02091 D10 -3.09858 0.00155 0.00051 0.06165 0.06357 -3.03500 D11 3.11280 -0.00023 -0.00039 -0.00237 -0.00269 3.11010 D12 0.05250 0.00097 0.00033 0.04212 0.04350 0.09601 D13 0.02570 -0.00048 -0.00006 -0.02185 -0.02331 0.00239 D14 -3.01069 -0.00108 0.00044 -0.04018 -0.04016 -3.05085 D15 3.08485 -0.00194 -0.00073 -0.07048 -0.07506 3.00979 D16 0.04846 -0.00255 -0.00024 -0.08881 -0.09191 -0.04345 D17 -2.81668 -0.00187 0.00056 -0.05861 -0.05914 -2.87581 D18 0.00281 -0.00161 -0.00065 -0.02943 -0.03114 -0.02833 D19 0.41015 -0.00055 0.00121 -0.00943 -0.00715 0.40300 D20 -3.05355 -0.00029 0.00000 0.01976 0.02084 -3.03271 D21 0.00500 0.00018 0.00029 0.00969 0.01164 0.01663 D22 -3.13696 -0.00021 0.00040 -0.01150 -0.00989 3.13634 D23 3.04234 0.00111 -0.00014 0.03477 0.03334 3.07569 D24 -0.09961 0.00071 -0.00003 0.01358 0.01181 -0.08779 D25 -0.17434 -0.00602 -0.00072 -0.26225 -0.26963 -0.44397 D26 2.94169 0.00151 -0.00041 0.03634 0.02866 2.97036 D27 3.07465 -0.00665 -0.00016 -0.28436 -0.28924 2.78541 D28 -0.09250 0.00088 0.00015 0.01424 0.00906 -0.08344 D29 -0.02501 0.00026 -0.00025 0.00818 0.00723 -0.01778 D30 3.12890 -0.00004 0.00007 -0.00892 -0.00936 3.11954 D31 3.11696 0.00067 -0.00036 0.03041 0.02972 -3.13651 D32 -0.01231 0.00037 -0.00004 0.01331 0.01312 0.00081 D33 1.43712 0.00752 0.00083 0.30763 0.29068 1.72780 D34 -1.68063 0.00047 0.00054 0.02862 0.01756 -1.66307 D35 2.18241 0.00673 -0.00017 0.13526 0.13510 2.31751 D36 -1.91232 0.00349 0.00769 0.37843 0.38639 -1.52593 Item Value Threshold Converged? Maximum Force 0.010051 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.647918 0.001800 NO RMS Displacement 0.153561 0.001200 NO Predicted change in Energy=-8.806851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161688 -0.796859 -0.038362 2 6 0 0.189005 -0.813754 0.067597 3 6 0 0.977601 0.421390 0.168798 4 6 0 0.226642 1.693450 0.122071 5 6 0 -1.225146 1.633295 -0.016263 6 6 0 -1.890679 0.457774 -0.082384 7 1 0 -1.742967 -1.715917 -0.103963 8 1 0 0.748642 -1.749414 0.071794 9 6 0 0.810118 2.922206 0.100704 10 1 0 -1.756307 2.587451 -0.043126 11 1 0 -2.972993 0.411230 -0.165126 12 8 0 2.054614 2.971479 -1.464160 13 16 0 2.387247 1.620325 -1.905215 14 8 0 1.851458 0.844705 -2.966305 15 1 0 1.785361 3.215349 0.475097 16 1 0 0.211607 3.812554 -0.093767 17 6 0 2.379684 0.339679 0.145675 18 1 0 3.027786 1.156717 0.451105 19 1 0 2.921162 -0.598652 0.081702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354949 0.000000 3 C 2.470547 1.468913 0.000000 4 C 2.855668 2.508078 1.477924 0.000000 5 C 2.431082 2.827526 2.520923 1.459604 0.000000 6 C 1.451713 2.442205 2.879487 2.460029 1.352462 7 H 1.089429 2.139122 3.470441 3.943885 3.390139 8 H 2.137489 1.090262 2.184999 3.482575 3.917437 9 C 4.211746 3.787384 2.507343 1.360420 2.411902 10 H 3.436153 3.919783 3.494422 2.181425 1.092368 11 H 2.180911 3.398967 3.964694 3.458935 2.137889 12 O 5.155373 4.489406 3.213948 2.736963 3.826744 13 S 4.682185 3.827401 2.779582 2.963689 4.076481 14 O 4.510724 3.836509 3.282026 3.591443 4.334757 15 H 5.004653 4.352940 2.924467 2.206901 3.436202 16 H 4.809958 4.629177 3.486500 2.130121 2.611405 17 C 3.723830 2.477010 1.404653 2.543393 3.833337 18 H 4.648412 3.476854 2.196284 2.871020 4.304996 19 H 4.089422 2.740648 2.196702 3.537768 4.709889 6 7 8 9 10 6 C 0.000000 7 H 2.178811 0.000000 8 H 3.444048 2.498024 0.000000 9 C 3.660772 5.298331 4.672114 0.000000 10 H 2.134273 4.303819 5.009629 2.592158 0.000000 11 H 1.086469 2.457938 4.309881 4.548361 2.496227 12 O 4.877843 6.184127 5.133376 2.000000 4.085332 13 S 4.793213 5.606575 4.236595 2.864602 4.644540 14 O 4.740286 5.260197 4.144358 3.847980 4.959649 15 H 4.629069 6.091124 5.087860 1.084990 3.634037 16 H 3.959076 5.863826 5.590287 1.090300 2.318648 17 C 4.278080 4.613463 2.651427 3.022418 4.711110 18 H 4.996442 5.596446 3.712677 2.856184 5.017850 19 H 4.929176 4.799672 2.458495 4.105278 5.660879 11 12 13 14 15 11 H 0.000000 12 O 5.789576 0.000000 13 S 5.763852 1.459723 0.000000 14 O 5.595519 2.611681 1.419355 0.000000 15 H 5.560117 1.972990 2.927841 4.179423 0.000000 16 H 4.660018 2.445825 3.580590 4.443953 1.776785 17 C 5.362170 3.102195 2.417904 3.196638 2.954864 18 H 6.078226 2.812235 2.485451 3.627643 2.404612 19 H 5.985135 3.985778 3.026014 3.538064 3.998925 16 17 18 19 16 H 0.000000 17 C 4.101068 0.000000 18 H 3.909121 1.086681 0.000000 19 H 5.179886 1.085244 1.796982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686433 -0.887933 -0.337796 2 6 0 -1.653276 -1.371000 0.393722 3 6 0 -0.551090 -0.512006 0.846515 4 6 0 -0.607605 0.908200 0.441446 5 6 0 -1.740090 1.351222 -0.365804 6 6 0 -2.733670 0.509004 -0.729979 7 1 0 -3.506277 -1.527140 -0.663563 8 1 0 -1.592971 -2.424340 0.668510 9 6 0 0.379470 1.810951 0.689368 10 1 0 -1.760164 2.406519 -0.647252 11 1 0 -3.587356 0.841840 -1.313806 12 8 0 2.068624 1.089917 -0.102383 13 16 0 1.964624 -0.349092 -0.324262 14 8 0 1.666121 -1.074796 -1.506979 15 1 0 1.124658 1.800077 1.477898 16 1 0 0.350455 2.798791 0.228840 17 6 0 0.551667 -1.098677 1.489005 18 1 0 1.280470 -0.528193 2.058451 19 1 0 0.625401 -2.161608 1.695151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6700630 0.7948122 0.6959564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0534861240 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995000 -0.092611 0.010490 0.035887 Ang= -11.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684787092331E-02 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0002 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 0.001885698 0.002308674 -0.000579559 2 6 0.002305477 0.004956865 -0.000195117 3 6 0.025864777 0.001832823 -0.002857691 4 6 0.006448564 -0.018589531 0.001700594 5 6 -0.001418389 -0.002945455 -0.001028735 6 6 0.001422484 -0.002498367 0.001300205 7 1 0.000347944 -0.000302269 0.000075942 8 1 -0.000785916 0.000388553 0.000820865 9 6 0.002492436 0.016650301 0.013058402 10 1 -0.000064680 -0.000872854 -0.000573347 11 1 -0.000446050 0.000084406 -0.000198736 12 8 -0.003019488 -0.014559254 -0.006349259 13 16 0.012787103 0.006549090 -0.010083875 14 8 -0.002478077 -0.002537337 0.000642984 15 1 0.000943470 -0.004989466 0.005801156 16 1 0.000662776 -0.000073688 -0.002199442 17 6 -0.038106689 0.014308819 0.000192942 18 1 -0.003187504 -0.002755129 0.002145937 19 1 -0.005653934 0.003043820 -0.001673265 ------------------------------------------------------------------- Cartesian Forces: Max 0.038106689 RMS 0.008333889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047718172 RMS 0.008272566 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 5.87D-03 DEPred=-8.81D-03 R=-6.67D-01 Trust test=-6.67D-01 RLast= 7.23D-01 DXMaxT set to 5.49D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68729. Iteration 1 RMS(Cart)= 0.09573435 RMS(Int)= 0.00925837 Iteration 2 RMS(Cart)= 0.02786080 RMS(Int)= 0.00116595 Iteration 3 RMS(Cart)= 0.00093891 RMS(Int)= 0.00086113 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00086113 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086113 Iteration 1 RMS(Cart)= 0.00019888 RMS(Int)= 0.00002776 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00002877 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56048 -0.00331 -0.00091 0.00000 -0.00098 2.55950 R2 2.74334 -0.00204 -0.00133 0.00000 -0.00146 2.74188 R3 2.05872 0.00006 0.00080 0.00000 0.00080 2.05952 R4 2.77584 -0.00741 -0.00371 0.00000 -0.00367 2.77217 R5 2.06030 -0.00073 -0.00072 0.00000 -0.00072 2.05958 R6 2.79287 -0.02715 -0.02639 0.00000 -0.02580 2.76707 R7 2.65441 -0.04772 -0.04383 0.00000 -0.04385 2.61056 R8 2.75825 0.00188 -0.00212 0.00000 -0.00204 2.75621 R9 2.57082 0.00596 0.01225 0.00000 0.01279 2.58361 R10 2.55578 0.00065 0.00098 0.00000 0.00093 2.55671 R11 2.06428 -0.00072 -0.00233 0.00000 -0.00233 2.06195 R12 2.05313 0.00046 0.00030 0.00000 0.00030 2.05343 R13 3.77945 0.00855 0.00000 0.00000 0.00000 3.77945 R14 2.05033 -0.00282 0.00810 0.00000 0.00792 2.05826 R15 2.06037 -0.00003 -0.01007 0.00000 -0.01007 2.05030 R16 2.75848 0.00142 0.00887 0.00000 0.00878 2.76725 R17 3.72841 0.01078 -0.14256 0.00000 -0.14180 3.58661 R18 2.68219 0.00184 0.00089 0.00000 0.00089 2.68309 R19 4.56918 -0.00031 0.00000 0.00000 0.00000 4.56918 R20 2.05353 -0.00337 -0.00662 0.00000 -0.00662 2.04690 R21 2.05081 -0.00535 0.00067 0.00000 0.00067 2.05148 A1 2.11032 -0.00160 -0.00241 0.00000 -0.00243 2.10789 A2 2.12478 0.00033 0.00081 0.00000 0.00083 2.12560 A3 2.04804 0.00127 0.00163 0.00000 0.00165 2.04968 A4 2.12948 -0.00216 -0.00204 0.00000 -0.00189 2.12760 A5 2.12081 0.00067 -0.00073 0.00000 -0.00079 2.12002 A6 2.03285 0.00150 0.00278 0.00000 0.00272 2.03557 A7 2.03618 0.00771 0.00653 0.00000 0.00647 2.04265 A8 2.07810 0.00906 0.01909 0.00000 0.01856 2.09667 A9 2.16125 -0.01677 -0.02240 0.00000 -0.02155 2.13970 A10 2.06340 0.00005 -0.00013 0.00000 -0.00039 2.06300 A11 2.16515 -0.01629 -0.03432 0.00000 -0.03289 2.13226 A12 2.05142 0.01611 0.03333 0.00000 0.03224 2.08366 A13 2.12929 -0.00239 0.00073 0.00000 0.00095 2.13024 A14 2.03753 0.00173 -0.00312 0.00000 -0.00321 2.03432 A15 2.11615 0.00067 0.00254 0.00000 0.00245 2.11860 A16 2.09738 -0.00162 -0.00294 0.00000 -0.00292 2.09446 A17 2.05502 0.00092 0.00119 0.00000 0.00119 2.05622 A18 2.13077 0.00071 0.00171 0.00000 0.00172 2.13249 A19 2.24481 -0.00188 -0.02840 0.00000 -0.02546 2.21935 A20 2.10011 0.00159 0.00562 0.00000 0.00746 2.10757 A21 1.91169 0.00117 0.04088 0.00000 0.04289 1.95458 A22 2.02917 0.02530 0.07381 0.00000 0.07725 2.10642 A23 2.27271 0.00141 -0.00977 0.00000 -0.00977 2.26294 A24 1.31822 0.00011 0.06113 0.00000 0.06067 1.37889 A25 2.14951 0.00015 0.00211 0.00000 0.00214 2.15165 A26 2.15232 -0.00387 -0.01028 0.00000 -0.01026 2.14207 A27 1.94881 0.00324 0.00344 0.00000 0.00347 1.95228 D1 0.02095 0.00039 -0.00096 0.00000 -0.00104 0.01991 D2 -3.10953 -0.00025 -0.01542 0.00000 -0.01562 -3.12515 D3 -3.13163 0.00038 0.00546 0.00000 0.00551 -3.12612 D4 0.02108 -0.00026 -0.00901 0.00000 -0.00907 0.01201 D5 -0.00119 0.00038 0.00968 0.00000 0.00979 0.00860 D6 -3.13869 -0.00039 -0.00123 0.00000 -0.00109 -3.13979 D7 -3.13227 0.00040 0.00354 0.00000 0.00352 -3.12875 D8 0.01342 -0.00037 -0.00737 0.00000 -0.00736 0.00605 D9 -0.02091 -0.00075 -0.01194 0.00000 -0.01205 -0.03296 D10 -3.03500 0.00057 -0.04369 0.00000 -0.04403 -3.07903 D11 3.11010 -0.00015 0.00185 0.00000 0.00183 3.11194 D12 0.09601 0.00118 -0.02990 0.00000 -0.03014 0.06586 D13 0.00239 0.00025 0.01602 0.00000 0.01635 0.01874 D14 -3.05085 0.00120 0.02760 0.00000 0.02769 -3.02316 D15 3.00979 0.00105 0.05159 0.00000 0.05247 3.06226 D16 -0.04345 0.00200 0.06317 0.00000 0.06382 0.02037 D17 -2.87581 0.00325 0.04064 0.00000 0.04089 -2.83492 D18 -0.02833 0.00163 0.02140 0.00000 0.02164 -0.00669 D19 0.40300 0.00259 0.00492 0.00000 0.00468 0.40768 D20 -3.03271 0.00097 -0.01433 0.00000 -0.01457 -3.04728 D21 0.01663 0.00056 -0.00800 0.00000 -0.00837 0.00826 D22 3.13634 0.00090 0.00680 0.00000 0.00654 -3.14031 D23 3.07569 -0.00194 -0.02292 0.00000 -0.02267 3.05301 D24 -0.08779 -0.00160 -0.00812 0.00000 -0.00777 -0.09556 D25 -0.44397 0.00225 0.18532 0.00000 0.18697 -0.25700 D26 2.97036 -0.00241 -0.01970 0.00000 -0.01823 2.95213 D27 2.78541 0.00393 0.19879 0.00000 0.20002 2.98543 D28 -0.08344 -0.00072 -0.00623 0.00000 -0.00519 -0.08863 D29 -0.01778 -0.00084 -0.00497 0.00000 -0.00482 -0.02260 D30 3.11954 -0.00004 0.00643 0.00000 0.00655 3.12609 D31 -3.13651 -0.00121 -0.02043 0.00000 -0.02037 3.12631 D32 0.00081 -0.00040 -0.00902 0.00000 -0.00900 -0.00818 D33 1.72780 -0.00358 -0.19978 0.00000 -0.19616 1.53164 D34 -1.66307 0.00078 -0.01207 0.00000 -0.00947 -1.67254 D35 2.31751 -0.00625 -0.09285 0.00000 -0.09285 2.22466 D36 -1.52593 -0.02476 -0.26556 0.00000 -0.26627 -1.79220 Item Value Threshold Converged? Maximum Force 0.047717 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.427725 0.001800 NO RMS Displacement 0.102981 0.001200 NO Predicted change in Energy=-9.767137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144566 -0.779862 -0.102202 2 6 0 0.206514 -0.776528 -0.007095 3 6 0 0.969430 0.466327 0.151890 4 6 0 0.208877 1.717547 0.161423 5 6 0 -1.242473 1.642910 0.037723 6 6 0 -1.893795 0.462360 -0.074364 7 1 0 -1.710508 -1.705449 -0.206026 8 1 0 0.781606 -1.701675 -0.041983 9 6 0 0.819715 2.940680 0.166390 10 1 0 -1.782263 2.591130 0.046701 11 1 0 -2.976020 0.403568 -0.152435 12 8 0 1.947637 2.810087 -1.480041 13 16 0 2.447100 1.528736 -1.983080 14 8 0 1.850187 0.618362 -2.894577 15 1 0 1.865433 3.152942 0.384878 16 1 0 0.247817 3.847135 -0.002242 17 6 0 2.350385 0.434684 0.170976 18 1 0 2.958310 1.246225 0.551892 19 1 0 2.917761 -0.486168 0.078046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354428 0.000000 3 C 2.467089 1.466971 0.000000 4 C 2.852781 2.499763 1.464269 0.000000 5 C 2.428783 2.820505 2.507966 1.458523 0.000000 6 C 1.450942 2.439398 2.872152 2.460146 1.352953 7 H 1.089854 2.139497 3.467965 3.941569 3.389687 8 H 2.136236 1.089883 2.184742 3.472819 3.910178 9 C 4.215801 3.771438 2.478921 1.367187 2.439955 10 H 3.434009 3.911425 3.478170 2.177372 1.091135 11 H 2.181113 3.397393 3.957667 3.459570 2.139466 12 O 4.934359 4.250280 3.018825 2.628942 3.720580 13 S 4.665554 3.773457 2.805409 3.105508 4.208281 14 O 4.326770 3.603461 3.174872 3.638851 4.383221 15 H 4.976373 4.283268 2.841655 2.203286 3.472722 16 H 4.832994 4.623850 3.460397 2.136223 2.661047 17 C 3.710045 2.468790 1.381449 2.496374 3.792914 18 H 4.622387 3.460689 2.173450 2.816734 4.250683 19 H 4.076916 2.728079 2.169952 3.493045 4.673558 6 7 8 9 10 6 C 0.000000 7 H 2.179524 0.000000 8 H 3.441200 2.497510 0.000000 9 C 3.682821 5.303512 4.647185 0.000000 10 H 2.135125 4.304603 5.000946 2.628079 0.000000 11 H 1.086630 2.460151 4.308596 4.576701 2.500028 12 O 4.716392 5.949387 4.876847 2.000000 4.036217 13 S 4.860424 5.559098 4.120350 3.043385 4.810011 14 O 4.689918 5.030602 3.829064 3.978008 5.073226 15 H 4.645636 6.061393 4.992414 1.089183 3.706169 16 H 4.006047 5.891329 5.574568 1.084972 2.387713 17 C 4.251355 4.605774 2.659031 2.936493 4.663098 18 H 4.954751 5.575364 3.712255 2.755608 4.953485 19 H 4.906526 4.794603 2.460695 4.019066 5.617915 11 12 13 14 15 11 H 0.000000 12 O 5.638819 0.000000 13 S 5.833309 1.464367 0.000000 14 O 5.554975 2.610376 1.419828 0.000000 15 H 5.593517 1.897955 2.929779 4.144774 0.000000 16 H 4.719518 2.479667 3.759726 4.621489 1.802345 17 C 5.336305 2.920720 2.417904 3.111519 2.769451 18 H 6.035099 2.756062 2.601390 3.674275 2.204051 19 H 5.965015 3.772807 2.920548 3.346071 3.800613 16 17 18 19 16 H 0.000000 17 C 4.011935 0.000000 18 H 3.797179 1.083175 0.000000 19 H 5.090439 1.085596 1.796485 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568097 -1.064452 -0.250314 2 6 0 -1.490037 -1.379728 0.506564 3 6 0 -0.487451 -0.377319 0.883393 4 6 0 -0.677809 0.980402 0.369156 5 6 0 -1.851678 1.247283 -0.454311 6 6 0 -2.760237 0.286996 -0.742151 7 1 0 -3.319254 -1.807587 -0.517324 8 1 0 -1.326625 -2.394417 0.869259 9 6 0 0.258949 1.961480 0.539952 10 1 0 -1.966421 2.267369 -0.824218 11 1 0 -3.642830 0.486929 -1.343665 12 8 0 1.862810 1.106492 -0.294690 13 16 0 2.041177 -0.346511 -0.331272 14 8 0 1.621291 -1.286647 -1.308898 15 1 0 1.104586 1.951375 1.226330 16 1 0 0.180134 2.902818 0.006251 17 6 0 0.636029 -0.753286 1.593917 18 1 0 1.260934 -0.051568 2.132761 19 1 0 0.819838 -1.777762 1.902436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558729 0.8153695 0.7025514 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5786953716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.028153 0.004261 0.011433 Ang= -3.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997595 0.064576 -0.006331 -0.024383 Ang= 7.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854783703460E-03 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0000 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 0.000710175 0.001904281 0.000156414 2 6 0.001894574 0.002543990 0.000129950 3 6 0.006958921 -0.001306963 0.001194564 4 6 0.002775033 -0.006465499 0.003249789 5 6 -0.000861019 0.000175683 0.000205862 6 6 0.001524025 -0.002030284 0.000111278 7 1 0.000463392 -0.000097881 -0.000053345 8 1 -0.000461982 0.000209475 0.000155705 9 6 0.002156949 0.004790331 -0.000405884 10 1 -0.000543100 -0.000433863 -0.000019009 11 1 -0.000250725 0.000226616 -0.000120323 12 8 0.003647738 -0.008580364 -0.016226887 13 16 0.001200361 0.006946897 0.008930767 14 8 -0.001315524 -0.003095646 -0.003813077 15 1 -0.002350465 -0.001481602 0.012659385 16 1 0.000209464 0.000995245 -0.000008892 17 6 -0.010603615 0.004182289 -0.005977798 18 1 -0.001545956 -0.000498940 -0.000308856 19 1 -0.003608245 0.002016235 0.000140356 ------------------------------------------------------------------- Cartesian Forces: Max 0.016226887 RMS 0.004234537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016041061 RMS 0.003007078 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01354 0.01813 0.01820 0.01981 0.02026 Eigenvalues --- 0.02124 0.02136 0.02168 0.02205 0.02303 Eigenvalues --- 0.02574 0.02941 0.03450 0.03993 0.07109 Eigenvalues --- 0.11105 0.13594 0.15811 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16069 0.16326 0.21664 Eigenvalues --- 0.21996 0.22433 0.24530 0.24889 0.27397 Eigenvalues --- 0.33576 0.33650 0.33674 0.33683 0.36099 Eigenvalues --- 0.37110 0.37223 0.37274 0.38646 0.39826 Eigenvalues --- 0.40942 0.42121 0.44211 0.48545 0.49660 Eigenvalues --- 0.76762 0.83777 0.91948 1.069591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23112127D-03 EMin= 1.35443815D-02 Quartic linear search produced a step of 0.00751. Iteration 1 RMS(Cart)= 0.04148215 RMS(Int)= 0.00142057 Iteration 2 RMS(Cart)= 0.00310711 RMS(Int)= 0.00027623 Iteration 3 RMS(Cart)= 0.00001073 RMS(Int)= 0.00027620 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027620 Iteration 1 RMS(Cart)= 0.00006314 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55950 -0.00204 0.00000 -0.00431 -0.00429 2.55521 R2 2.74188 -0.00152 0.00000 -0.00130 -0.00126 2.74063 R3 2.05952 -0.00015 0.00000 -0.00111 -0.00112 2.05841 R4 2.77217 -0.00465 0.00001 -0.00985 -0.00985 2.76232 R5 2.05958 -0.00043 0.00000 -0.00119 -0.00119 2.05839 R6 2.76707 -0.00780 0.00009 -0.00371 -0.00380 2.76327 R7 2.61056 -0.01604 0.00015 -0.01120 -0.01102 2.59954 R8 2.75621 0.00101 0.00001 0.00393 0.00392 2.76013 R9 2.58361 0.00299 -0.00004 -0.00044 -0.00067 2.58294 R10 2.55671 0.00029 0.00000 0.00003 0.00004 2.55675 R11 2.06195 -0.00011 0.00001 0.00051 0.00051 2.06246 R12 2.05343 0.00025 0.00000 0.00035 0.00034 2.05378 R13 3.77945 0.00782 0.00000 0.00000 0.00000 3.77945 R14 2.05826 -0.00283 -0.00003 -0.01606 -0.01604 2.04221 R15 2.05030 0.00072 0.00003 0.00699 0.00703 2.05733 R16 2.76725 -0.00549 -0.00003 -0.00898 -0.00898 2.75827 R17 3.58661 0.00868 0.00049 0.13713 0.13734 3.72395 R18 2.68309 0.00499 0.00000 0.00399 0.00399 2.68707 R19 4.56918 -0.00424 0.00000 0.00000 0.00000 4.56918 R20 2.04690 -0.00135 0.00002 -0.00059 -0.00057 2.04633 R21 2.05148 -0.00361 0.00000 -0.01017 -0.01017 2.04131 A1 2.10789 -0.00013 0.00001 0.00197 0.00198 2.10987 A2 2.12560 -0.00039 0.00000 -0.00340 -0.00340 2.12220 A3 2.04968 0.00052 -0.00001 0.00142 0.00142 2.05110 A4 2.12760 -0.00092 0.00001 -0.00422 -0.00426 2.12334 A5 2.12002 0.00019 0.00000 0.00169 0.00172 2.12174 A6 2.03557 0.00073 -0.00001 0.00252 0.00254 2.03810 A7 2.04265 0.00331 -0.00002 0.00693 0.00693 2.04958 A8 2.09667 0.00143 -0.00007 -0.00361 -0.00351 2.09315 A9 2.13970 -0.00481 0.00008 -0.00437 -0.00457 2.13513 A10 2.06300 -0.00066 0.00000 -0.00111 -0.00103 2.06198 A11 2.13226 -0.00402 0.00013 -0.00679 -0.00718 2.12508 A12 2.08366 0.00466 -0.00012 0.00678 0.00701 2.09067 A13 2.13024 -0.00149 0.00000 -0.00666 -0.00673 2.12352 A14 2.03432 0.00145 0.00001 0.00885 0.00889 2.04321 A15 2.11860 0.00004 -0.00001 -0.00219 -0.00217 2.11643 A16 2.09446 -0.00011 0.00001 0.00316 0.00316 2.09762 A17 2.05622 0.00029 0.00000 -0.00027 -0.00027 2.05595 A18 2.13249 -0.00019 -0.00001 -0.00289 -0.00290 2.12959 A19 2.21935 -0.00197 0.00012 -0.02697 -0.02757 2.19178 A20 2.10757 0.00165 -0.00001 0.02612 0.02576 2.13333 A21 1.95458 0.00017 -0.00012 -0.00223 -0.00278 1.95180 A22 2.10642 0.00178 -0.00023 -0.03511 -0.03643 2.06999 A23 2.26294 0.00135 0.00003 0.01626 0.01629 2.27923 A24 1.37889 0.00079 -0.00021 -0.05740 -0.05749 1.32140 A25 2.15165 -0.00001 -0.00001 -0.00507 -0.00542 2.14623 A26 2.14207 -0.00220 0.00004 -0.01462 -0.01493 2.12713 A27 1.95228 0.00203 -0.00001 0.00773 0.00736 1.95964 D1 0.01991 0.00015 0.00000 -0.00010 -0.00004 0.01987 D2 -3.12515 0.00033 0.00005 -0.00074 -0.00060 -3.12575 D3 -3.12612 -0.00009 -0.00002 -0.00151 -0.00152 -3.12764 D4 0.01201 0.00009 0.00003 -0.00215 -0.00209 0.00992 D5 0.00860 -0.00012 -0.00003 -0.00143 -0.00149 0.00711 D6 -3.13979 -0.00020 0.00001 -0.00208 -0.00213 3.14127 D7 -3.12875 0.00011 -0.00001 -0.00007 -0.00005 -3.12880 D8 0.00605 0.00003 0.00003 -0.00072 -0.00069 0.00536 D9 -0.03296 -0.00001 0.00004 0.00249 0.00254 -0.03042 D10 -3.07903 0.00109 0.00015 0.01479 0.01511 -3.06392 D11 3.11194 -0.00018 -0.00001 0.00311 0.00308 3.11502 D12 0.06586 0.00093 0.00010 0.01540 0.01565 0.08152 D13 0.01874 -0.00025 -0.00005 -0.00341 -0.00356 0.01518 D14 -3.02316 -0.00031 -0.00009 0.00925 0.00910 -3.01406 D15 3.06226 -0.00099 -0.00017 -0.01596 -0.01637 3.04589 D16 0.02037 -0.00106 -0.00021 -0.00330 -0.00371 0.01666 D17 -2.83492 -0.00014 -0.00014 0.02298 0.02276 -2.81217 D18 -0.00669 -0.00056 -0.00007 -0.02491 -0.02497 -0.03166 D19 0.40768 0.00054 -0.00002 0.03535 0.03532 0.44299 D20 -3.04728 0.00013 0.00005 -0.01254 -0.01241 -3.05969 D21 0.00826 0.00035 0.00002 0.00212 0.00227 0.01053 D22 -3.14031 0.00022 -0.00003 0.00123 0.00129 -3.13902 D23 3.05301 -0.00009 0.00008 -0.01095 -0.01096 3.04205 D24 -0.09556 -0.00022 0.00003 -0.01184 -0.01194 -0.10750 D25 -0.25700 -0.00316 -0.00062 -0.07760 -0.07885 -0.33586 D26 2.95213 -0.00022 0.00008 -0.01598 -0.01627 2.93585 D27 2.98543 -0.00292 -0.00067 -0.06436 -0.06553 2.91990 D28 -0.08863 0.00002 0.00003 -0.00274 -0.00294 -0.09157 D29 -0.02260 -0.00013 0.00002 0.00040 0.00036 -0.02224 D30 3.12609 -0.00005 -0.00002 0.00107 0.00101 3.12710 D31 3.12631 0.00000 0.00007 0.00130 0.00133 3.12764 D32 -0.00818 0.00008 0.00003 0.00197 0.00199 -0.00619 D33 1.53164 0.00238 0.00071 0.06306 0.06237 1.59401 D34 -1.67254 -0.00029 0.00006 0.00700 0.00644 -1.66610 D35 2.22466 0.00178 0.00032 0.09026 0.09058 2.31524 D36 -1.79220 -0.00593 0.00090 -0.10157 -0.10036 -1.89256 Item Value Threshold Converged? Maximum Force 0.016044 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.290115 0.001800 NO RMS Displacement 0.043343 0.001200 NO Predicted change in Energy=-1.720148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148957 -0.778276 -0.086438 2 6 0 0.200406 -0.774024 0.000366 3 6 0 0.955445 0.468248 0.153390 4 6 0 0.198219 1.719053 0.170562 5 6 0 -1.255873 1.645734 0.054035 6 6 0 -1.900913 0.461433 -0.055042 7 1 0 -1.711359 -1.705622 -0.187576 8 1 0 0.777094 -1.697349 -0.036715 9 6 0 0.819642 2.936419 0.161067 10 1 0 -1.803315 2.589834 0.066347 11 1 0 -2.983457 0.399585 -0.128749 12 8 0 1.906349 2.797363 -1.512172 13 16 0 2.485372 1.548507 -1.997525 14 8 0 2.003709 0.617147 -2.957980 15 1 0 1.850035 3.118535 0.431294 16 1 0 0.277234 3.863854 -0.014740 17 6 0 2.330770 0.440823 0.146163 18 1 0 2.938313 1.245499 0.541135 19 1 0 2.882430 -0.483755 0.058454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352159 0.000000 3 C 2.457610 1.461759 0.000000 4 C 2.849137 2.498880 1.462258 0.000000 5 C 2.430430 2.824687 2.507245 1.460596 0.000000 6 C 1.450276 2.438230 2.863961 2.457409 1.352975 7 H 1.089263 2.134957 3.457428 3.937404 3.390786 8 H 2.134676 1.089254 2.181229 3.471291 3.913745 9 C 4.211366 3.765191 2.471916 1.366835 2.446444 10 H 3.434485 3.915966 3.481301 2.185237 1.091406 11 H 2.180490 3.395734 3.949591 3.457405 2.137954 12 O 4.914551 4.237076 3.017133 2.629079 3.711995 13 S 4.719589 3.821882 2.852029 3.156066 4.267935 14 O 4.486899 3.733507 3.286587 3.776476 4.555777 15 H 4.944404 4.249586 2.810968 2.180602 3.458054 16 H 4.856803 4.638539 3.466753 2.154241 2.697259 17 C 3.694429 2.456738 1.375617 2.486411 3.784747 18 H 4.603834 3.444857 2.164770 2.805297 4.241304 19 H 4.044727 2.698311 2.151417 3.474179 4.654063 6 7 8 9 10 6 C 0.000000 7 H 2.179363 0.000000 8 H 3.439825 2.493035 0.000000 9 C 3.684247 5.298685 4.638183 0.000000 10 H 2.134092 4.303937 5.004905 2.647451 0.000000 11 H 1.086812 2.460404 4.306663 4.580730 2.495594 12 O 4.698408 5.926149 4.863602 2.000000 4.036880 13 S 4.918787 5.610509 4.159155 3.059489 4.872039 14 O 4.867994 5.183833 3.923680 4.063188 5.247045 15 H 4.622372 6.028185 4.956104 1.080693 3.709404 16 H 4.040101 5.916370 5.583666 1.088692 2.440980 17 C 4.236513 4.588835 2.649364 2.917487 4.659965 18 H 4.938450 5.555140 3.696638 2.737230 4.951333 19 H 4.877154 4.759872 2.431935 3.995400 5.603857 11 12 13 14 15 11 H 0.000000 12 O 5.619022 0.000000 13 S 5.892405 1.459615 0.000000 14 O 5.737919 2.617858 1.421937 0.000000 15 H 5.573956 1.970630 2.961047 4.215179 0.000000 16 H 4.758810 2.456364 3.764060 4.710042 1.796706 17 C 5.321493 2.912643 2.417904 3.126302 2.735424 18 H 6.019276 2.772959 2.596490 3.675883 2.169027 19 H 5.934979 3.766343 2.918012 3.329116 3.765812 16 17 18 19 16 H 0.000000 17 C 3.995002 0.000000 18 H 3.774404 1.082873 0.000000 19 H 5.068936 1.080216 1.796225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566477 -1.108304 -0.268325 2 6 0 -1.489233 -1.401227 0.494613 3 6 0 -0.516116 -0.378226 0.873101 4 6 0 -0.728405 0.975327 0.362194 5 6 0 -1.902026 1.220652 -0.471933 6 6 0 -2.784568 0.237375 -0.763185 7 1 0 -3.297796 -1.868805 -0.539074 8 1 0 -1.306868 -2.411032 0.860004 9 6 0 0.199288 1.963858 0.536637 10 1 0 -2.042046 2.236421 -0.845799 11 1 0 -3.666643 0.416662 -1.372251 12 8 0 1.805835 1.135156 -0.319085 13 16 0 2.082893 -0.297775 -0.298541 14 8 0 1.804888 -1.307718 -1.260121 15 1 0 0.990044 1.961198 1.273248 16 1 0 0.142745 2.913255 0.006827 17 6 0 0.614366 -0.731713 1.572658 18 1 0 1.209026 -0.019145 2.130549 19 1 0 0.798484 -1.750105 1.882244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6638323 0.7979199 0.6856875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7328469479 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.003869 0.007609 -0.011281 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318281172628E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9999 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 -0.002230562 0.001070142 -0.000193063 2 6 0.001606043 0.000526879 0.000032175 3 6 0.003401030 0.001842064 -0.000491258 4 6 -0.002195831 -0.005578363 0.001127313 5 6 0.001117211 0.000140140 -0.000073585 6 6 0.000534418 -0.001772246 0.000029298 7 1 -0.000179118 -0.000370019 -0.000046623 8 1 -0.000260572 -0.000342224 0.000119667 9 6 0.000606914 0.006553835 0.000150630 10 1 0.000442993 -0.000455919 0.000018765 11 1 -0.000322584 0.000064784 -0.000021244 12 8 0.002523580 -0.005017889 -0.010967766 13 16 -0.000985445 0.002273663 0.007139215 14 8 -0.000364383 -0.001078016 -0.000925516 15 1 0.001971047 -0.000322828 0.008882467 16 1 -0.000104001 -0.002134949 -0.000097294 17 6 -0.004525533 0.004721233 -0.002687199 18 1 -0.000594050 -0.000146996 -0.001047130 19 1 -0.000441157 0.000026707 -0.000948854 ------------------------------------------------------------------- Cartesian Forces: Max 0.010967766 RMS 0.002845372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006599761 RMS 0.001679930 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -2.33D-03 DEPred=-1.72D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 9.2364D-01 7.5505D-01 Trust test= 1.35D+00 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01323 0.01683 0.01826 0.01982 0.02007 Eigenvalues --- 0.02075 0.02134 0.02165 0.02168 0.02232 Eigenvalues --- 0.02307 0.02609 0.03300 0.03811 0.07035 Eigenvalues --- 0.11218 0.13559 0.15691 0.15997 0.15999 Eigenvalues --- 0.16000 0.16047 0.16293 0.16739 0.21698 Eigenvalues --- 0.21997 0.22706 0.24546 0.24827 0.27430 Eigenvalues --- 0.33571 0.33659 0.33675 0.33697 0.36693 Eigenvalues --- 0.37197 0.37268 0.37673 0.38798 0.40737 Eigenvalues --- 0.41373 0.42404 0.45356 0.48575 0.50207 Eigenvalues --- 0.75491 0.83775 0.90767 1.066041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23894271D-03 EMin= 1.32326937D-02 Quartic linear search produced a step of 0.74763. Iteration 1 RMS(Cart)= 0.03514281 RMS(Int)= 0.00249195 Iteration 2 RMS(Cart)= 0.00447158 RMS(Int)= 0.00047316 Iteration 3 RMS(Cart)= 0.00002351 RMS(Int)= 0.00047297 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047297 Iteration 1 RMS(Cart)= 0.00013883 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00002074 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55521 0.00154 -0.00321 0.00705 0.00387 2.55908 R2 2.74063 -0.00133 -0.00094 -0.00176 -0.00264 2.73799 R3 2.05841 0.00041 -0.00083 0.00169 0.00086 2.05926 R4 2.76232 0.00022 -0.00736 0.00769 0.00030 2.76262 R5 2.05839 0.00015 -0.00089 0.00115 0.00026 2.05866 R6 2.76327 -0.00465 -0.00284 -0.00533 -0.00848 2.75478 R7 2.59954 -0.00595 -0.00824 0.00436 -0.00382 2.59572 R8 2.76013 -0.00084 0.00293 -0.00310 -0.00021 2.75992 R9 2.58294 0.00428 -0.00050 0.00896 0.00813 2.59107 R10 2.55675 0.00091 0.00003 0.00193 0.00199 2.55874 R11 2.06246 -0.00062 0.00038 -0.00259 -0.00220 2.06026 R12 2.05378 0.00032 0.00026 0.00078 0.00104 2.05482 R13 3.77945 0.00363 0.00000 0.00000 0.00000 3.77945 R14 2.04221 0.00180 -0.01199 0.00744 -0.00438 2.03783 R15 2.05733 -0.00175 0.00526 -0.00495 0.00030 2.05763 R16 2.75827 -0.00401 -0.00671 -0.00598 -0.01263 2.74564 R17 3.72395 0.00660 0.10268 0.11988 0.22226 3.94621 R18 2.68707 0.00145 0.00298 -0.00195 0.00103 2.68810 R19 4.56918 -0.00543 0.00000 0.00000 0.00000 4.56918 R20 2.04633 -0.00082 -0.00043 0.00002 -0.00040 2.04593 R21 2.04131 -0.00017 -0.00760 0.00333 -0.00427 2.03704 A1 2.10987 -0.00072 0.00148 -0.00273 -0.00126 2.10861 A2 2.12220 0.00032 -0.00254 0.00267 0.00013 2.12233 A3 2.05110 0.00040 0.00106 0.00006 0.00113 2.05223 A4 2.12334 -0.00039 -0.00318 0.00074 -0.00253 2.12081 A5 2.12174 -0.00020 0.00129 -0.00296 -0.00163 2.12011 A6 2.03810 0.00059 0.00190 0.00222 0.00415 2.04226 A7 2.04958 0.00090 0.00518 -0.00160 0.00363 2.05321 A8 2.09315 0.00207 -0.00263 0.00762 0.00525 2.09841 A9 2.13513 -0.00299 -0.00341 -0.00660 -0.01051 2.12462 A10 2.06198 0.00019 -0.00077 0.00087 0.00019 2.06216 A11 2.12508 -0.00273 -0.00537 -0.00340 -0.00976 2.11532 A12 2.09067 0.00252 0.00524 0.00108 0.00688 2.09755 A13 2.12352 0.00031 -0.00503 0.00368 -0.00145 2.12206 A14 2.04321 -0.00032 0.00665 -0.00484 0.00186 2.04507 A15 2.11643 0.00000 -0.00162 0.00112 -0.00046 2.11598 A16 2.09762 -0.00029 0.00236 -0.00091 0.00145 2.09907 A17 2.05595 0.00023 -0.00020 0.00039 0.00019 2.05614 A18 2.12959 0.00006 -0.00217 0.00052 -0.00164 2.12796 A19 2.19178 -0.00070 -0.02061 0.00344 -0.01826 2.17352 A20 2.13333 -0.00091 0.01926 -0.01021 0.00847 2.14180 A21 1.95180 0.00155 -0.00208 0.00552 0.00261 1.95441 A22 2.06999 -0.00068 -0.02724 -0.01974 -0.04888 2.02111 A23 2.27923 0.00049 0.01218 0.00818 0.02036 2.29959 A24 1.32140 -0.00130 -0.04298 -0.05351 -0.09571 1.22568 A25 2.14623 0.00017 -0.00406 0.00716 0.00267 2.14890 A26 2.12713 -0.00033 -0.01117 0.01110 -0.00050 2.12663 A27 1.95964 0.00053 0.00550 0.00259 0.00764 1.96728 D1 0.01987 0.00007 -0.00003 0.00000 0.00010 0.01997 D2 -3.12575 0.00009 -0.00045 -0.00111 -0.00137 -3.12712 D3 -3.12764 -0.00001 -0.00114 0.00048 -0.00065 -3.12829 D4 0.00992 0.00002 -0.00156 -0.00063 -0.00212 0.00780 D5 0.00711 -0.00003 -0.00112 -0.00105 -0.00221 0.00490 D6 3.14127 -0.00009 -0.00159 -0.00016 -0.00186 3.13941 D7 -3.12880 0.00004 -0.00004 -0.00152 -0.00149 -3.13028 D8 0.00536 -0.00001 -0.00052 -0.00063 -0.00113 0.00423 D9 -0.03042 0.00000 0.00190 0.00546 0.00737 -0.02304 D10 -3.06392 0.00045 0.01130 0.01184 0.02350 -3.04042 D11 3.11502 -0.00002 0.00231 0.00653 0.00879 3.12381 D12 0.08152 0.00043 0.01170 0.01291 0.02492 0.10644 D13 0.01518 -0.00015 -0.00266 -0.00972 -0.01258 0.00260 D14 -3.01406 -0.00010 0.00681 0.00504 0.01167 -3.00239 D15 3.04589 -0.00027 -0.01224 -0.01531 -0.02790 3.01799 D16 0.01666 -0.00023 -0.00277 -0.00055 -0.00365 0.01301 D17 -2.81217 -0.00078 0.01702 -0.03576 -0.01887 -2.83103 D18 -0.03166 0.00065 -0.01866 0.03733 0.01865 -0.01300 D19 0.44299 -0.00057 0.02640 -0.02944 -0.00302 0.43997 D20 -3.05969 0.00085 -0.00928 0.04365 0.03450 -3.02518 D21 0.01053 0.00023 0.00169 0.00917 0.01109 0.02162 D22 -3.13902 0.00016 0.00096 0.00442 0.00555 -3.13347 D23 3.04205 -0.00016 -0.00820 -0.00559 -0.01400 3.02805 D24 -0.10750 -0.00024 -0.00893 -0.01034 -0.01954 -0.12704 D25 -0.33586 -0.00084 -0.05895 -0.03462 -0.09455 -0.43041 D26 2.93585 -0.00032 -0.01216 -0.02201 -0.03493 2.90093 D27 2.91990 -0.00064 -0.04899 -0.01960 -0.06937 2.85053 D28 -0.09157 -0.00011 -0.00220 -0.00699 -0.00975 -0.10132 D29 -0.02224 -0.00014 0.00027 -0.00375 -0.00361 -0.02585 D30 3.12710 -0.00008 0.00076 -0.00467 -0.00398 3.12312 D31 3.12764 -0.00006 0.00100 0.00123 0.00214 3.12979 D32 -0.00619 0.00000 0.00149 0.00030 0.00177 -0.00443 D33 1.59401 0.00051 0.04663 0.02275 0.06717 1.66118 D34 -1.66610 -0.00011 0.00481 0.01024 0.01372 -1.65238 D35 2.31524 -0.00009 0.06772 0.02703 0.09475 2.40998 D36 -1.89256 -0.00185 -0.07503 0.00002 -0.07439 -1.96695 Item Value Threshold Converged? Maximum Force 0.006069 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.172773 0.001800 NO RMS Displacement 0.035819 0.001200 NO Predicted change in Energy=-1.203263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154396 -0.777440 -0.081993 2 6 0 0.196501 -0.775118 0.012617 3 6 0 0.949417 0.468197 0.169108 4 6 0 0.196754 1.716441 0.190852 5 6 0 -1.256125 1.647459 0.058917 6 6 0 -1.902402 0.463144 -0.055626 7 1 0 -1.717892 -1.704292 -0.186392 8 1 0 0.770503 -1.700469 -0.019432 9 6 0 0.833837 2.930423 0.171047 10 1 0 -1.802381 2.590920 0.069406 11 1 0 -2.985118 0.404496 -0.137163 12 8 0 1.837296 2.778866 -1.552351 13 16 0 2.470784 1.552249 -2.005240 14 8 0 2.095137 0.601256 -2.994159 15 1 0 1.843453 3.096601 0.511569 16 1 0 0.313361 3.864931 -0.032414 17 6 0 2.322683 0.452997 0.143241 18 1 0 2.930562 1.264406 0.523047 19 1 0 2.879171 -0.462057 0.020840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354208 0.000000 3 C 2.457782 1.461918 0.000000 4 C 2.849473 2.497927 1.457769 0.000000 5 C 2.431119 2.825092 2.503441 1.460487 0.000000 6 C 1.448882 2.437898 2.860665 2.457226 1.354029 7 H 1.089716 2.137257 3.458413 3.938222 3.392290 8 H 2.135681 1.089394 2.184186 3.471121 3.914330 9 C 4.214896 3.763288 2.464938 1.371138 2.454896 10 H 3.433461 3.915223 3.476821 2.185407 1.090241 11 H 2.179807 3.396560 3.946951 3.457326 2.138415 12 O 4.874370 4.215701 3.015119 2.618947 3.666814 13 S 4.718926 3.828936 2.866622 3.165596 4.261415 14 O 4.576131 3.813125 3.366993 3.871924 4.652609 15 H 4.934329 4.236934 2.797336 2.172399 3.451419 16 H 4.869125 4.641740 3.461645 2.163205 2.718238 17 C 3.695238 2.458857 1.373594 2.473486 3.773820 18 H 4.606744 3.448955 2.164292 2.790770 4.229716 19 H 4.047185 2.700888 2.147396 3.459787 4.642433 6 7 8 9 10 6 C 0.000000 7 H 2.179202 0.000000 8 H 3.439034 2.493993 0.000000 9 C 3.691321 5.302798 4.635240 0.000000 10 H 2.133792 4.303651 5.004363 2.659933 0.000000 11 H 1.087364 2.460746 4.306905 4.589087 2.494391 12 O 4.646299 5.882509 4.853074 2.000000 3.989069 13 S 4.910388 5.608768 4.173076 3.052079 4.862400 14 O 4.963303 5.266716 3.987680 4.127278 5.341801 15 H 4.613917 6.018214 4.944195 1.078375 3.707199 16 H 4.059840 5.930088 5.584159 1.088852 2.471809 17 C 4.229775 4.592254 2.659537 2.890514 4.646754 18 H 4.932994 5.560989 3.708183 2.701069 4.936212 19 H 4.870862 4.766454 2.445765 3.964199 5.589272 11 12 13 14 15 11 H 0.000000 12 O 5.558423 0.000000 13 S 5.879959 1.452929 0.000000 14 O 5.831820 2.624362 1.422483 0.000000 15 H 5.566271 2.088243 3.018758 4.310478 0.000000 16 H 4.781794 2.410835 3.727602 4.753760 1.796504 17 C 5.315423 2.918955 2.417904 3.149132 2.711820 18 H 6.014199 2.792149 2.585824 3.675383 2.130464 19 H 5.930073 3.750202 2.886037 3.291741 3.738660 16 17 18 19 16 H 0.000000 17 C 3.963524 0.000000 18 H 3.731087 1.082661 0.000000 19 H 5.030810 1.077954 1.798757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556898 -1.134346 -0.282346 2 6 0 -1.486723 -1.410581 0.500149 3 6 0 -0.532358 -0.371828 0.884058 4 6 0 -0.754690 0.974138 0.370215 5 6 0 -1.913416 1.200904 -0.489408 6 6 0 -2.780035 0.204601 -0.788988 7 1 0 -3.275850 -1.904981 -0.559313 8 1 0 -1.301317 -2.416163 0.875928 9 6 0 0.176218 1.965019 0.547929 10 1 0 -2.060062 2.211582 -0.871049 11 1 0 -3.653675 0.371211 -1.414572 12 8 0 1.751084 1.144410 -0.372070 13 16 0 2.081792 -0.267862 -0.287663 14 8 0 1.919058 -1.335881 -1.213035 15 1 0 0.904918 1.983812 1.342622 16 1 0 0.146896 2.905258 -0.000423 17 6 0 0.606274 -0.701201 1.578168 18 1 0 1.196625 0.023555 2.124399 19 1 0 0.822423 -1.716945 1.867183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585787 0.7934693 0.6821556 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4097994803 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005427 0.004010 -0.006254 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449975961556E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9999 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 0.000055113 0.000600186 -0.000104397 2 6 -0.000399330 0.000586369 0.000339195 3 6 0.002365160 0.000073499 -0.000783769 4 6 -0.003711415 -0.001416418 -0.000663447 5 6 0.001773291 -0.000382841 0.000174615 6 6 0.000225405 -0.000752024 0.000027412 7 1 0.000062552 -0.000122846 -0.000001348 8 1 -0.000148028 0.000067374 0.000145083 9 6 -0.001576029 0.004837051 -0.000003746 10 1 0.000357306 0.000026335 -0.000056819 11 1 -0.000103230 0.000088847 0.000002748 12 8 0.000234496 -0.000543322 -0.003177565 13 16 0.000313764 -0.001902617 0.003528027 14 8 -0.000361336 -0.000067759 0.001249998 15 1 0.003389371 -0.000617167 0.003512562 16 1 -0.000712609 -0.002708740 0.000364812 17 6 -0.001696164 0.003978604 -0.004775130 18 1 -0.000518774 -0.000558633 -0.000107714 19 1 0.000450458 -0.001185897 0.000329481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837051 RMS 0.001663738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005053747 RMS 0.000996810 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.32D-03 DEPred=-1.20D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.2698D+00 9.5773D-01 Trust test= 1.09D+00 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.01574 0.01830 0.01892 0.01986 Eigenvalues --- 0.02039 0.02136 0.02167 0.02192 0.02226 Eigenvalues --- 0.02316 0.02574 0.03339 0.03896 0.06918 Eigenvalues --- 0.09631 0.13363 0.15565 0.15995 0.15999 Eigenvalues --- 0.16009 0.16026 0.16211 0.17116 0.21684 Eigenvalues --- 0.21999 0.22727 0.24544 0.24716 0.27465 Eigenvalues --- 0.33580 0.33658 0.33676 0.33701 0.36891 Eigenvalues --- 0.37209 0.37272 0.38215 0.38920 0.40598 Eigenvalues --- 0.41814 0.42592 0.44448 0.48583 0.50123 Eigenvalues --- 0.72927 0.83502 0.92770 1.063561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19927921D-04 EMin= 1.39732601D-02 Quartic linear search produced a step of 0.18253. Iteration 1 RMS(Cart)= 0.01344441 RMS(Int)= 0.00021740 Iteration 2 RMS(Cart)= 0.00028782 RMS(Int)= 0.00012044 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012044 Iteration 1 RMS(Cart)= 0.00004036 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 -0.00049 0.00071 -0.00168 -0.00096 2.55812 R2 2.73799 -0.00082 -0.00048 -0.00113 -0.00159 2.73640 R3 2.05926 0.00007 0.00016 -0.00007 0.00009 2.05935 R4 2.76262 -0.00036 0.00005 -0.00160 -0.00155 2.76107 R5 2.05866 -0.00014 0.00005 -0.00067 -0.00062 2.05804 R6 2.75478 -0.00022 -0.00155 -0.00123 -0.00285 2.75193 R7 2.59572 -0.00207 -0.00070 -0.00356 -0.00424 2.59147 R8 2.75992 -0.00186 -0.00004 -0.00445 -0.00450 2.75542 R9 2.59107 0.00187 0.00148 0.00147 0.00287 2.59395 R10 2.55874 0.00007 0.00036 0.00003 0.00040 2.55915 R11 2.06026 -0.00016 -0.00040 -0.00030 -0.00070 2.05955 R12 2.05482 0.00010 0.00019 0.00023 0.00042 2.05524 R13 3.77945 0.00085 0.00000 0.00000 0.00000 3.77945 R14 2.03783 0.00355 -0.00080 0.00823 0.00749 2.04532 R15 2.05763 -0.00205 0.00006 -0.00512 -0.00507 2.05256 R16 2.74564 -0.00025 -0.00231 -0.00075 -0.00304 2.74260 R17 3.94621 0.00216 0.04057 0.03153 0.07206 4.01826 R18 2.68810 -0.00073 0.00019 -0.00064 -0.00045 2.68765 R19 4.56918 -0.00505 0.00000 0.00000 0.00000 4.56918 R20 2.04593 -0.00075 -0.00007 -0.00213 -0.00220 2.04373 R21 2.03704 0.00120 -0.00078 0.00285 0.00207 2.03910 A1 2.10861 -0.00017 -0.00023 0.00009 -0.00015 2.10847 A2 2.12233 -0.00004 0.00002 -0.00127 -0.00125 2.12108 A3 2.05223 0.00021 0.00021 0.00120 0.00141 2.05364 A4 2.12081 0.00030 -0.00046 0.00052 0.00003 2.12084 A5 2.12011 -0.00023 -0.00030 -0.00075 -0.00103 2.11907 A6 2.04226 -0.00007 0.00076 0.00023 0.00100 2.04326 A7 2.05321 -0.00036 0.00066 -0.00104 -0.00039 2.05282 A8 2.09841 -0.00007 0.00096 0.00216 0.00317 2.10158 A9 2.12462 0.00046 -0.00192 0.00056 -0.00149 2.12313 A10 2.06216 0.00005 0.00003 0.00131 0.00136 2.06353 A11 2.11532 -0.00018 -0.00178 -0.00448 -0.00649 2.10883 A12 2.09755 0.00014 0.00126 0.00445 0.00585 2.10340 A13 2.12206 0.00045 -0.00027 0.00008 -0.00022 2.12185 A14 2.04507 -0.00055 0.00034 -0.00150 -0.00115 2.04392 A15 2.11598 0.00010 -0.00008 0.00143 0.00136 2.11734 A16 2.09907 -0.00027 0.00026 -0.00074 -0.00049 2.09858 A17 2.05614 0.00023 0.00003 0.00133 0.00136 2.05750 A18 2.12796 0.00004 -0.00030 -0.00056 -0.00086 2.12710 A19 2.17352 0.00032 -0.00333 -0.00691 -0.01055 2.16298 A20 2.14180 -0.00207 0.00155 -0.01001 -0.00863 2.13317 A21 1.95441 0.00177 0.00048 0.01349 0.01369 1.96810 A22 2.02111 -0.00197 -0.00892 -0.00512 -0.01450 2.00661 A23 2.29959 -0.00002 0.00372 0.00306 0.00678 2.30637 A24 1.22568 -0.00084 -0.01747 -0.01433 -0.03152 1.19416 A25 2.14890 -0.00008 0.00049 -0.00347 -0.00311 2.14579 A26 2.12663 -0.00025 -0.00009 -0.00459 -0.00481 2.12182 A27 1.96728 0.00018 0.00139 -0.00040 0.00085 1.96814 D1 0.01997 -0.00011 0.00002 -0.00623 -0.00619 0.01378 D2 -3.12712 -0.00009 -0.00025 -0.00583 -0.00604 -3.13316 D3 -3.12829 -0.00006 -0.00012 -0.00283 -0.00295 -3.13125 D4 0.00780 -0.00004 -0.00039 -0.00243 -0.00280 0.00500 D5 0.00490 -0.00003 -0.00040 -0.00147 -0.00189 0.00301 D6 3.13941 0.00002 -0.00034 0.00182 0.00146 3.14087 D7 -3.13028 -0.00008 -0.00027 -0.00473 -0.00499 -3.13528 D8 0.00423 -0.00003 -0.00021 -0.00144 -0.00164 0.00259 D9 -0.02304 0.00023 0.00135 0.01057 0.01192 -0.01112 D10 -3.04042 -0.00006 0.00429 -0.00441 -0.00005 -3.04047 D11 3.12381 0.00021 0.00160 0.01019 0.01179 3.13560 D12 0.10644 -0.00008 0.00455 -0.00480 -0.00019 0.10625 D13 0.00260 -0.00021 -0.00230 -0.00744 -0.00978 -0.00718 D14 -3.00239 -0.00029 0.00213 -0.01851 -0.01638 -3.01877 D15 3.01799 0.00004 -0.00509 0.00791 0.00270 3.02070 D16 0.01301 -0.00004 -0.00067 -0.00316 -0.00390 0.00911 D17 -2.83103 0.00026 -0.00344 0.01778 0.01430 -2.81673 D18 -0.01300 -0.00032 0.00341 -0.01532 -0.01192 -0.02492 D19 0.43997 0.00002 -0.00055 0.00228 0.00174 0.44171 D20 -3.02518 -0.00056 0.00630 -0.03082 -0.02448 -3.04966 D21 0.02162 0.00008 0.00202 0.00021 0.00229 0.02391 D22 -3.13347 0.00008 0.00101 0.00130 0.00235 -3.13113 D23 3.02805 0.00014 -0.00256 0.01044 0.00787 3.03592 D24 -0.12704 0.00013 -0.00357 0.01153 0.00793 -0.11911 D25 -0.43041 0.00021 -0.01726 0.00449 -0.01291 -0.44332 D26 2.90093 -0.00007 -0.00638 0.02712 0.02046 2.92138 D27 2.85053 0.00013 -0.01266 -0.00654 -0.01929 2.83125 D28 -0.10132 -0.00015 -0.00178 0.01609 0.01408 -0.08724 D29 -0.02585 0.00004 -0.00066 0.00445 0.00377 -0.02208 D30 3.12312 -0.00001 -0.00073 0.00101 0.00027 3.12339 D31 3.12979 0.00005 0.00039 0.00334 0.00373 3.13351 D32 -0.00443 0.00000 0.00032 -0.00010 0.00023 -0.00420 D33 1.66118 -0.00079 0.01226 -0.00543 0.00649 1.66767 D34 -1.65238 -0.00089 0.00250 -0.02795 -0.02597 -1.67834 D35 2.40998 -0.00217 0.01729 -0.01725 0.00005 2.41003 D36 -1.96695 -0.00054 -0.01358 -0.01472 -0.02814 -1.99510 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.048977 0.001800 NO RMS Displacement 0.013452 0.001200 NO Predicted change in Energy=-1.922265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150584 -0.775056 -0.084987 2 6 0 0.199613 -0.771762 0.012259 3 6 0 0.951698 0.472208 0.159602 4 6 0 0.197870 1.717928 0.184464 5 6 0 -1.252607 1.649137 0.052337 6 6 0 -1.898707 0.464557 -0.062981 7 1 0 -1.712436 -1.703408 -0.185327 8 1 0 0.772662 -1.697580 -0.011022 9 6 0 0.841866 2.930110 0.175575 10 1 0 -1.797591 2.592899 0.063242 11 1 0 -2.981645 0.406655 -0.145049 12 8 0 1.812509 2.771145 -1.565856 13 16 0 2.455455 1.550796 -2.017181 14 8 0 2.089673 0.584625 -2.994676 15 1 0 1.850692 3.080912 0.537487 16 1 0 0.317160 3.863339 -0.007537 17 6 0 2.322821 0.461252 0.137248 18 1 0 2.923852 1.273033 0.523781 19 1 0 2.878843 -0.457783 0.034498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353698 0.000000 3 C 2.456640 1.461097 0.000000 4 C 2.847087 2.495639 1.456260 0.000000 5 C 2.430222 2.823349 2.501125 1.458106 0.000000 6 C 1.448038 2.436615 2.859092 2.455159 1.354243 7 H 1.089763 2.136103 3.456861 3.935932 3.392269 8 H 2.134337 1.089066 2.183837 3.469048 3.912319 9 C 4.214973 3.760720 2.460406 1.372659 2.458230 10 H 3.432741 3.913102 3.473500 2.182231 1.089868 11 H 2.180100 3.396147 3.945668 3.455045 2.138293 12 O 4.852673 4.200485 3.000552 2.603833 3.643129 13 S 4.706004 3.821220 2.857100 3.157826 4.247623 14 O 4.562267 3.801811 3.355160 3.869138 4.646322 15 H 4.925812 4.224337 2.785018 2.171214 3.451929 16 H 4.865695 4.636634 3.454033 2.157286 2.714856 17 C 3.693560 2.458446 1.371349 2.469186 3.768549 18 H 4.600684 3.444462 2.159477 2.782812 4.219778 19 H 4.043664 2.697657 2.143461 3.455984 4.637705 6 7 8 9 10 6 C 0.000000 7 H 2.179390 0.000000 8 H 3.437113 2.491210 0.000000 9 C 3.694130 5.303225 4.631967 0.000000 10 H 2.134477 4.304334 5.001991 2.663280 0.000000 11 H 1.087586 2.462698 4.305879 4.592369 2.495001 12 O 4.620834 5.861120 4.844408 2.000000 3.964663 13 S 4.894644 5.596146 4.172339 3.051943 4.847942 14 O 4.951407 5.252006 3.980599 4.136280 5.338056 15 H 4.611276 6.008998 4.929198 1.082337 3.711204 16 H 4.057692 5.927862 5.579544 1.086169 2.468036 17 C 4.226275 4.590545 2.661866 2.879228 4.639740 18 H 4.924937 5.554926 3.706504 2.683620 4.924040 19 H 4.866744 4.762326 2.444416 3.955628 5.583594 11 12 13 14 15 11 H 0.000000 12 O 5.531131 0.000000 13 S 5.863105 1.451319 0.000000 14 O 5.819821 2.626636 1.422244 0.000000 15 H 5.564979 2.126374 3.038638 4.331828 0.000000 16 H 4.780135 2.420189 3.736152 4.776480 1.805814 17 C 5.312253 2.914891 2.417904 3.143012 2.691786 18 H 6.006067 2.801072 2.598660 3.680937 2.102448 19 H 5.926619 3.758214 2.902246 3.299287 3.719200 16 17 18 19 16 H 0.000000 17 C 3.951941 0.000000 18 H 3.713062 1.081496 0.000000 19 H 5.023553 1.079047 1.799207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547890 -1.138479 -0.278038 2 6 0 -1.480622 -1.407228 0.510131 3 6 0 -0.525388 -0.366505 0.883262 4 6 0 -0.752220 0.975322 0.364859 5 6 0 -1.907114 1.195439 -0.497604 6 6 0 -2.770685 0.195599 -0.795157 7 1 0 -3.265722 -1.912464 -0.548684 8 1 0 -1.299265 -2.408573 0.898053 9 6 0 0.176397 1.968486 0.553240 10 1 0 -2.053773 2.204142 -0.883378 11 1 0 -3.642781 0.358211 -1.424322 12 8 0 1.734049 1.142040 -0.390531 13 16 0 2.076311 -0.264976 -0.293120 14 8 0 1.915752 -1.351021 -1.197281 15 1 0 0.887487 1.983837 1.369064 16 1 0 0.133289 2.911223 0.015511 17 6 0 0.610125 -0.685055 1.583071 18 1 0 1.189107 0.047031 2.129389 19 1 0 0.816654 -1.697421 1.894206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6553650 0.7977095 0.6856497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6571658216 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003062 -0.000158 -0.000597 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470108293752E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 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 -0.000626130 0.000152414 -0.000039543 2 6 0.000190048 0.000056139 -0.000108003 3 6 -0.000242502 -0.000613449 0.000183278 4 6 -0.002324285 -0.000645854 -0.000300565 5 6 0.000894258 -0.000036401 -0.000146008 6 6 -0.000338800 -0.000395274 0.000095595 7 1 -0.000073762 -0.000083972 -0.000006914 8 1 0.000070717 -0.000071135 0.000008323 9 6 -0.001241242 0.003115464 0.001500795 10 1 0.000019903 0.000143101 -0.000120864 11 1 0.000010772 0.000024826 -0.000041547 12 8 -0.000302807 0.001274494 -0.001385621 13 16 0.001032998 -0.003187131 0.003852020 14 8 -0.000433832 0.000085399 0.001132586 15 1 0.001734851 -0.000360821 0.000976383 16 1 -0.000134537 -0.001223172 -0.000585901 17 6 0.000740455 0.002281152 -0.003834300 18 1 0.000312976 0.000011732 -0.000698200 19 1 0.000710918 -0.000527512 -0.000481515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852020 RMS 0.001189806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005246926 RMS 0.000893615 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.01D-04 DEPred=-1.92D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.6107D+00 3.2424D-01 Trust test= 1.05D+00 RLast= 1.08D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01175 0.01737 0.01828 0.01983 0.02009 Eigenvalues --- 0.02034 0.02137 0.02166 0.02212 0.02245 Eigenvalues --- 0.02329 0.02686 0.03621 0.04043 0.06339 Eigenvalues --- 0.09231 0.13336 0.15280 0.15969 0.16000 Eigenvalues --- 0.16008 0.16018 0.16196 0.16751 0.21644 Eigenvalues --- 0.22001 0.22648 0.24543 0.24701 0.27565 Eigenvalues --- 0.33588 0.33656 0.33687 0.33703 0.36761 Eigenvalues --- 0.36994 0.37230 0.37333 0.38607 0.40124 Eigenvalues --- 0.40973 0.42506 0.44358 0.48587 0.50184 Eigenvalues --- 0.75166 0.83598 0.96360 1.059191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.04306782D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05184 -0.05184 Iteration 1 RMS(Cart)= 0.01243855 RMS(Int)= 0.00009117 Iteration 2 RMS(Cart)= 0.00016476 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001442 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55812 0.00059 -0.00005 0.00053 0.00048 2.55860 R2 2.73640 -0.00027 -0.00008 -0.00043 -0.00052 2.73588 R3 2.05935 0.00011 0.00000 0.00017 0.00017 2.05953 R4 2.76107 0.00035 -0.00008 0.00043 0.00035 2.76142 R5 2.05804 0.00010 -0.00003 -0.00010 -0.00014 2.05790 R6 2.75193 0.00168 -0.00015 0.00213 0.00197 2.75391 R7 2.59147 0.00149 -0.00022 0.00087 0.00065 2.59213 R8 2.75542 -0.00045 -0.00023 -0.00166 -0.00190 2.75352 R9 2.59395 0.00226 0.00015 0.00368 0.00383 2.59778 R10 2.55915 0.00031 0.00002 0.00055 0.00057 2.55971 R11 2.05955 0.00011 -0.00004 0.00006 0.00002 2.05958 R12 2.05524 -0.00001 0.00002 0.00001 0.00004 2.05528 R13 3.77945 0.00088 0.00000 0.00000 0.00000 3.77945 R14 2.04532 0.00202 0.00039 0.00624 0.00663 2.05195 R15 2.05256 -0.00089 -0.00026 -0.00343 -0.00369 2.04887 R16 2.74260 0.00092 -0.00016 0.00014 -0.00002 2.74257 R17 4.01826 0.00022 0.00374 0.03551 0.03927 4.05753 R18 2.68765 -0.00072 -0.00002 -0.00081 -0.00084 2.68681 R19 4.56918 -0.00525 0.00000 0.00000 0.00000 4.56918 R20 2.04373 -0.00007 -0.00011 -0.00087 -0.00098 2.04275 R21 2.03910 0.00086 0.00011 0.00225 0.00236 2.04146 A1 2.10847 -0.00004 -0.00001 0.00005 0.00004 2.10851 A2 2.12108 0.00004 -0.00006 -0.00057 -0.00063 2.12044 A3 2.05364 0.00000 0.00007 0.00051 0.00058 2.05422 A4 2.12084 0.00028 0.00000 0.00068 0.00068 2.12152 A5 2.11907 -0.00011 -0.00005 -0.00063 -0.00069 2.11839 A6 2.04326 -0.00016 0.00005 -0.00004 0.00002 2.04327 A7 2.05282 -0.00046 -0.00002 -0.00134 -0.00138 2.05144 A8 2.10158 -0.00051 0.00016 0.00077 0.00093 2.10251 A9 2.12313 0.00094 -0.00008 -0.00040 -0.00049 2.12264 A10 2.06353 -0.00024 0.00007 0.00025 0.00030 2.06383 A11 2.10883 0.00111 -0.00034 -0.00337 -0.00372 2.10511 A12 2.10340 -0.00088 0.00030 0.00242 0.00273 2.10613 A13 2.12185 0.00054 -0.00001 0.00079 0.00077 2.12262 A14 2.04392 -0.00035 -0.00006 -0.00073 -0.00078 2.04314 A15 2.11734 -0.00019 0.00007 -0.00008 0.00000 2.11734 A16 2.09858 -0.00008 -0.00003 -0.00057 -0.00060 2.09798 A17 2.05750 0.00006 0.00007 0.00094 0.00101 2.05851 A18 2.12710 0.00002 -0.00004 -0.00037 -0.00042 2.12668 A19 2.16298 0.00085 -0.00055 -0.00333 -0.00390 2.15907 A20 2.13317 -0.00119 -0.00045 -0.00416 -0.00464 2.12853 A21 1.96810 0.00040 0.00071 0.01005 0.01073 1.97882 A22 2.00661 -0.00263 -0.00075 -0.00861 -0.00938 1.99723 A23 2.30637 -0.00047 0.00035 0.00267 0.00302 2.30939 A24 1.19416 0.00019 -0.00163 -0.01564 -0.01720 1.17696 A25 2.14579 0.00048 -0.00016 0.00438 0.00417 2.14996 A26 2.12182 0.00025 -0.00025 0.00097 0.00068 2.12250 A27 1.96814 -0.00042 0.00004 -0.00036 -0.00036 1.96778 D1 0.01378 0.00007 -0.00032 0.00194 0.00162 0.01540 D2 -3.13316 0.00015 -0.00031 0.00355 0.00323 -3.12993 D3 -3.13125 -0.00003 -0.00015 -0.00137 -0.00152 -3.13277 D4 0.00500 0.00005 -0.00015 0.00024 0.00009 0.00509 D5 0.00301 -0.00008 -0.00010 -0.00275 -0.00285 0.00016 D6 3.14087 -0.00010 0.00008 -0.00501 -0.00494 3.13594 D7 -3.13528 0.00002 -0.00026 0.00044 0.00018 -3.13510 D8 0.00259 0.00000 -0.00008 -0.00182 -0.00191 0.00068 D9 -0.01112 0.00008 0.00062 0.00468 0.00530 -0.00582 D10 -3.04047 0.00032 0.00000 0.01424 0.01424 -3.02623 D11 3.13560 0.00000 0.00061 0.00314 0.00375 3.13935 D12 0.10625 0.00023 -0.00001 0.01270 0.01269 0.11894 D13 -0.00718 -0.00020 -0.00051 -0.01027 -0.01077 -0.01795 D14 -3.01877 -0.00004 -0.00085 -0.00434 -0.00519 -3.02396 D15 3.02070 -0.00055 0.00014 -0.01987 -0.01973 3.00097 D16 0.00911 -0.00038 -0.00020 -0.01394 -0.01414 -0.00504 D17 -2.81673 -0.00077 0.00074 -0.01257 -0.01184 -2.82858 D18 -0.02492 0.00024 -0.00062 0.00519 0.00457 -0.02035 D19 0.44171 -0.00042 0.00009 -0.00257 -0.00248 0.43923 D20 -3.04966 0.00059 -0.00127 0.01519 0.01393 -3.03573 D21 0.02391 0.00021 0.00012 0.00988 0.01001 0.03391 D22 -3.13113 0.00014 0.00012 0.00897 0.00910 -3.12203 D23 3.03592 0.00019 0.00041 0.00352 0.00392 3.03984 D24 -0.11911 0.00013 0.00041 0.00261 0.00302 -0.11610 D25 -0.44332 -0.00025 -0.00067 -0.00923 -0.00991 -0.45323 D26 2.92138 -0.00068 0.00106 -0.02530 -0.02424 2.89715 D27 2.83125 -0.00013 -0.00100 -0.00299 -0.00400 2.82724 D28 -0.08724 -0.00056 0.00073 -0.01906 -0.01832 -0.10556 D29 -0.02208 -0.00007 0.00020 -0.00334 -0.00315 -0.02523 D30 3.12339 -0.00005 0.00001 -0.00099 -0.00098 3.12241 D31 3.13351 0.00000 0.00019 -0.00239 -0.00219 3.13132 D32 -0.00420 0.00002 0.00001 -0.00004 -0.00002 -0.00423 D33 1.66767 -0.00036 0.00034 0.01347 0.01377 1.68144 D34 -1.67834 -0.00016 -0.00135 0.02674 0.02540 -1.65294 D35 2.41003 -0.00191 0.00000 -0.01436 -0.01436 2.39567 D36 -1.99510 -0.00030 -0.00146 0.00100 -0.00045 -1.99554 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.047536 0.001800 NO RMS Displacement 0.012426 0.001200 NO Predicted change in Energy=-8.296591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150140 -0.775926 -0.081588 2 6 0 0.199864 -0.773004 0.021696 3 6 0 0.952958 0.470773 0.167332 4 6 0 0.197788 1.716936 0.190411 5 6 0 -1.250401 1.648533 0.044768 6 6 0 -1.897382 0.464042 -0.070032 7 1 0 -1.711436 -1.704712 -0.182017 8 1 0 0.771906 -1.699468 0.003216 9 6 0 0.846592 2.928872 0.185781 10 1 0 -1.794053 2.593140 0.045918 11 1 0 -2.979689 0.407732 -0.161280 12 8 0 1.804241 2.780956 -1.563799 13 16 0 2.443241 1.559078 -2.016553 14 8 0 2.070382 0.585258 -2.983078 15 1 0 1.854520 3.074207 0.562642 16 1 0 0.326361 3.857483 -0.020535 17 6 0 2.324228 0.461407 0.134543 18 1 0 2.930543 1.274603 0.508176 19 1 0 2.881624 -0.456902 0.020276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353952 0.000000 3 C 2.457487 1.461281 0.000000 4 C 2.846973 2.495651 1.457305 0.000000 5 C 2.429819 2.822702 2.501386 1.457101 0.000000 6 C 1.447765 2.436624 2.860215 2.455059 1.354542 7 H 1.089854 2.136035 3.457423 3.935926 3.392380 8 H 2.134100 1.088994 2.183955 3.469362 3.911594 9 C 4.217103 3.761525 2.460469 1.374685 2.461003 10 H 3.432417 3.912444 3.473507 2.180835 1.089881 11 H 2.180515 3.396642 3.946856 3.454571 2.138336 12 O 4.855587 4.209329 3.009724 2.605778 3.633278 13 S 4.701991 3.824370 2.859144 3.152407 4.230844 14 O 4.543482 3.791092 3.344671 3.854651 4.618009 15 H 4.926108 4.222741 2.783335 2.173822 3.455615 16 H 4.863359 4.632407 3.449307 2.154755 2.714757 17 C 3.694447 2.459559 1.371694 2.470066 3.767666 18 H 4.604831 3.447603 2.161749 2.786500 4.223134 19 H 4.045649 2.700326 2.145218 3.457961 4.637574 6 7 8 9 10 6 C 0.000000 7 H 2.179589 0.000000 8 H 3.436748 2.490246 0.000000 9 C 3.697327 5.305552 4.632541 0.000000 10 H 2.134756 4.304685 5.001245 2.665574 0.000000 11 H 1.087605 2.464004 4.306021 4.595327 2.494930 12 O 4.615349 5.864343 4.857514 2.000000 3.946414 13 S 4.881502 5.592779 4.182217 3.045636 4.824700 14 O 4.923788 5.233741 3.977934 4.126967 5.304740 15 H 4.614110 6.009045 4.926762 1.085847 3.716250 16 H 4.057454 5.925935 5.574834 1.084216 2.469643 17 C 4.226565 4.591172 2.663893 2.876529 4.638144 18 H 4.929523 5.558835 3.709420 2.680186 4.926868 19 H 4.867771 4.763838 2.448504 3.953760 5.582595 11 12 13 14 15 11 H 0.000000 12 O 5.521344 0.000000 13 S 5.846008 1.451308 0.000000 14 O 5.787683 2.627979 1.421801 0.000000 15 H 5.568099 2.147155 3.048681 4.337464 0.000000 16 H 4.780226 2.392635 3.707821 4.746128 1.813529 17 C 5.312432 2.921483 2.417904 3.130390 2.688981 18 H 6.010864 2.798345 2.587015 3.661138 2.097466 19 H 5.927525 3.762150 2.899142 3.280906 3.717235 16 17 18 19 16 H 0.000000 17 C 3.943204 0.000000 18 H 3.705748 1.080976 0.000000 19 H 5.014474 1.080295 1.799597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552957 -1.125046 -0.278066 2 6 0 -1.490658 -1.401098 0.514715 3 6 0 -0.527480 -0.368151 0.889749 4 6 0 -0.745939 0.976590 0.372368 5 6 0 -1.890952 1.202288 -0.500070 6 6 0 -2.761609 0.209019 -0.800330 7 1 0 -3.275185 -1.894418 -0.550528 8 1 0 -1.318913 -2.403610 0.903794 9 6 0 0.190707 1.963285 0.569563 10 1 0 -2.025320 2.210727 -0.891012 11 1 0 -3.627219 0.377530 -1.436891 12 8 0 1.740160 1.140600 -0.390845 13 16 0 2.070525 -0.269680 -0.299947 14 8 0 1.889971 -1.355087 -1.200397 15 1 0 0.892199 1.971245 1.398363 16 1 0 0.166522 2.896071 0.017430 17 6 0 0.611344 -0.696846 1.580101 18 1 0 1.205546 0.026941 2.120069 19 1 0 0.818188 -1.713954 1.879675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6524017 0.8001470 0.6884098 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7659668680 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001650 -0.000556 0.002630 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478239374951E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.000424390 0.000134697 -0.000154894 2 6 0.000287017 0.000201491 0.000089967 3 6 -0.000515232 -0.000127772 -0.000062988 4 6 -0.000137017 -0.000203662 -0.000244827 5 6 0.000656777 0.000103502 0.000048710 6 6 -0.000203677 -0.000207684 0.000026740 7 1 -0.000086817 -0.000027366 0.000057144 8 1 0.000125303 -0.000078111 0.000073310 9 6 -0.000706904 0.000974231 0.000486457 10 1 -0.000072620 0.000145172 -0.000074640 11 1 0.000051379 -0.000024079 -0.000003371 12 8 -0.000432239 0.001029438 -0.000317783 13 16 0.001322699 -0.003364652 0.003742312 14 8 -0.000539786 0.000035295 0.000671199 15 1 -0.000106266 -0.000402456 -0.000087598 16 1 -0.000324988 -0.000015972 0.000408869 17 6 0.000705521 0.001978834 -0.004670824 18 1 0.000179483 -0.000024344 0.000029877 19 1 0.000221759 -0.000126562 -0.000017661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670824 RMS 0.001017373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039041 RMS 0.000681632 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -8.13D-05 DEPred=-8.30D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 1.6107D+00 2.3382D-01 Trust test= 9.80D-01 RLast= 7.79D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01390 0.01790 0.01821 0.01943 0.01991 Eigenvalues --- 0.02051 0.02138 0.02168 0.02228 0.02290 Eigenvalues --- 0.02385 0.02797 0.03656 0.03950 0.05342 Eigenvalues --- 0.09009 0.13356 0.15342 0.15930 0.15999 Eigenvalues --- 0.16011 0.16030 0.16142 0.16703 0.21871 Eigenvalues --- 0.22011 0.22565 0.24508 0.24713 0.27567 Eigenvalues --- 0.33573 0.33659 0.33676 0.33699 0.36366 Eigenvalues --- 0.37077 0.37235 0.37292 0.39255 0.40060 Eigenvalues --- 0.40872 0.42784 0.44552 0.48596 0.50132 Eigenvalues --- 0.75213 0.83520 0.88434 1.065301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.13843863D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96876 0.12438 -0.09314 Iteration 1 RMS(Cart)= 0.00788967 RMS(Int)= 0.00005330 Iteration 2 RMS(Cart)= 0.00004904 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 0.00042 -0.00010 0.00085 0.00075 2.55935 R2 2.73588 -0.00023 -0.00013 -0.00026 -0.00039 2.73549 R3 2.05953 0.00006 0.00000 0.00019 0.00020 2.05972 R4 2.76142 -0.00002 -0.00016 0.00010 -0.00006 2.76136 R5 2.05790 0.00013 -0.00005 0.00032 0.00027 2.05817 R6 2.75391 0.00066 -0.00033 0.00120 0.00086 2.75477 R7 2.59213 0.00087 -0.00042 0.00072 0.00030 2.59243 R8 2.75352 -0.00035 -0.00036 -0.00088 -0.00124 2.75228 R9 2.59778 0.00022 0.00015 0.00083 0.00096 2.59874 R10 2.55971 0.00014 0.00002 0.00036 0.00038 2.56009 R11 2.05958 0.00016 -0.00007 0.00049 0.00042 2.06000 R12 2.05528 -0.00005 0.00004 -0.00015 -0.00012 2.05516 R13 3.77945 0.00063 0.00000 0.00000 0.00000 3.77945 R14 2.05195 0.00015 0.00049 0.00171 0.00221 2.05416 R15 2.04887 0.00006 -0.00036 -0.00080 -0.00116 2.04771 R16 2.74257 0.00135 -0.00028 0.00190 0.00162 2.74420 R17 4.05753 -0.00017 0.00548 -0.00661 -0.00113 4.05641 R18 2.68681 -0.00034 -0.00002 -0.00027 -0.00029 2.68653 R19 4.56918 -0.00504 0.00000 0.00000 0.00000 4.56918 R20 2.04275 0.00009 -0.00017 -0.00013 -0.00030 2.04244 R21 2.04146 0.00022 0.00012 0.00104 0.00116 2.04262 A1 2.10851 -0.00005 -0.00002 -0.00005 -0.00006 2.10845 A2 2.12044 0.00008 -0.00010 0.00019 0.00009 2.12054 A3 2.05422 -0.00004 0.00011 -0.00014 -0.00003 2.05419 A4 2.12152 0.00014 -0.00002 0.00054 0.00052 2.12204 A5 2.11839 0.00000 -0.00007 0.00006 -0.00002 2.11837 A6 2.04327 -0.00015 0.00009 -0.00060 -0.00051 2.04277 A7 2.05144 -0.00024 0.00001 -0.00088 -0.00087 2.05057 A8 2.10251 -0.00050 0.00027 -0.00026 0.00002 2.10253 A9 2.12264 0.00074 -0.00012 0.00112 0.00099 2.12362 A10 2.06383 -0.00004 0.00012 0.00015 0.00027 2.06410 A11 2.10511 0.00100 -0.00049 0.00088 0.00037 2.10548 A12 2.10613 -0.00095 0.00046 -0.00079 -0.00031 2.10582 A13 2.12262 0.00025 -0.00004 0.00073 0.00068 2.12330 A14 2.04314 -0.00013 -0.00008 -0.00034 -0.00042 2.04272 A15 2.11734 -0.00013 0.00013 -0.00037 -0.00024 2.11710 A16 2.09798 -0.00007 -0.00003 -0.00053 -0.00056 2.09742 A17 2.05851 0.00001 0.00010 0.00027 0.00037 2.05888 A18 2.12668 0.00006 -0.00007 0.00025 0.00019 2.12687 A19 2.15907 0.00016 -0.00086 -0.00275 -0.00363 2.15544 A20 2.12853 -0.00024 -0.00066 -0.00205 -0.00272 2.12581 A21 1.97882 0.00006 0.00094 0.00374 0.00465 1.98347 A22 1.99723 -0.00134 -0.00106 0.00230 0.00118 1.99842 A23 2.30939 -0.00090 0.00054 -0.00329 -0.00275 2.30664 A24 1.17696 0.00037 -0.00240 0.00270 0.00034 1.17730 A25 2.14996 0.00013 -0.00042 0.00196 0.00154 2.15150 A26 2.12250 0.00007 -0.00047 0.00063 0.00016 2.12267 A27 1.96778 -0.00019 0.00009 -0.00110 -0.00100 1.96677 D1 0.01540 -0.00002 -0.00063 0.00015 -0.00048 0.01492 D2 -3.12993 -0.00002 -0.00066 -0.00111 -0.00177 -3.13169 D3 -3.13277 0.00001 -0.00023 0.00122 0.00099 -3.13178 D4 0.00509 0.00001 -0.00026 -0.00004 -0.00030 0.00478 D5 0.00016 -0.00003 -0.00009 -0.00028 -0.00037 -0.00021 D6 3.13594 0.00000 0.00029 -0.00121 -0.00093 3.13501 D7 -3.13510 -0.00006 -0.00047 -0.00131 -0.00178 -3.13688 D8 0.00068 -0.00003 -0.00009 -0.00224 -0.00234 -0.00165 D9 -0.00582 0.00009 0.00095 0.00086 0.00180 -0.00402 D10 -3.02623 0.00004 -0.00045 0.00092 0.00048 -3.02575 D11 3.13935 0.00008 0.00098 0.00206 0.00304 -3.14080 D12 0.11894 0.00004 -0.00041 0.00212 0.00171 0.12066 D13 -0.01795 -0.00010 -0.00057 -0.00169 -0.00227 -0.02023 D14 -3.02396 -0.00003 -0.00136 -0.00363 -0.00499 -3.02895 D15 3.00097 -0.00015 0.00087 -0.00186 -0.00101 2.99996 D16 -0.00504 -0.00008 0.00008 -0.00380 -0.00373 -0.00876 D17 -2.82858 0.00000 0.00170 -0.00042 0.00128 -2.82730 D18 -0.02035 0.00001 -0.00125 0.00501 0.00376 -0.01659 D19 0.43923 0.00002 0.00024 -0.00021 0.00003 0.43926 D20 -3.03573 0.00004 -0.00272 0.00523 0.00251 -3.03322 D21 0.03391 0.00006 -0.00010 0.00166 0.00156 0.03548 D22 -3.12203 0.00004 -0.00007 0.00292 0.00286 -3.11917 D23 3.03984 0.00014 0.00061 0.00373 0.00434 3.04418 D24 -0.11610 0.00012 0.00064 0.00499 0.00563 -0.11047 D25 -0.45323 -0.00018 -0.00089 0.00580 0.00490 -0.44833 D26 2.89715 -0.00002 0.00266 0.01194 0.01456 2.91171 D27 2.82724 -0.00018 -0.00167 0.00375 0.00207 2.82932 D28 -0.10556 -0.00002 0.00188 0.00988 0.01173 -0.09383 D29 -0.02523 0.00001 0.00045 -0.00065 -0.00020 -0.02543 D30 3.12241 -0.00002 0.00006 0.00032 0.00038 3.12279 D31 3.13132 0.00003 0.00042 -0.00197 -0.00155 3.12977 D32 -0.00423 0.00000 0.00002 -0.00099 -0.00097 -0.00520 D33 1.68144 -0.00076 0.00017 -0.00269 -0.00254 1.67889 D34 -1.65294 -0.00094 -0.00321 -0.00891 -0.01220 -1.66514 D35 2.39567 -0.00143 0.00045 -0.02383 -0.02338 2.37229 D36 -1.99554 -0.00015 -0.00261 0.00728 0.00469 -1.99086 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.050568 0.001800 NO RMS Displacement 0.007891 0.001200 NO Predicted change in Energy=-2.959885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148193 -0.775620 -0.082974 2 6 0 0.202057 -0.772272 0.022270 3 6 0 0.955415 0.471533 0.165970 4 6 0 0.199193 1.717624 0.187190 5 6 0 -1.248048 1.648684 0.038962 6 6 0 -1.895470 0.464114 -0.074919 7 1 0 -1.709439 -1.704809 -0.181040 8 1 0 0.774208 -1.698909 0.008061 9 6 0 0.847099 2.930628 0.186552 10 1 0 -1.791479 2.593671 0.036084 11 1 0 -2.977527 0.407968 -0.168463 12 8 0 1.807715 2.783987 -1.561508 13 16 0 2.437971 1.557839 -2.017718 14 8 0 2.043622 0.579730 -2.971067 15 1 0 1.856224 3.071964 0.565093 16 1 0 0.322054 3.858329 -0.008119 17 6 0 2.326873 0.461658 0.134560 18 1 0 2.934387 1.274014 0.507609 19 1 0 2.884482 -0.457125 0.019332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354349 0.000000 3 C 2.458155 1.461248 0.000000 4 C 2.846875 2.495353 1.457761 0.000000 5 C 2.429421 2.822075 2.501413 1.456444 0.000000 6 C 1.447559 2.436742 2.861053 2.455116 1.354743 7 H 1.089957 2.136534 3.458081 3.935926 3.392226 8 H 2.134567 1.089136 2.183710 3.469212 3.911120 9 C 4.217832 3.762251 2.461566 1.375195 2.460652 10 H 3.432217 3.912026 3.473582 2.180152 1.090104 11 H 2.180517 3.396925 3.947647 3.454451 2.138573 12 O 4.857391 4.211112 3.009658 2.604307 3.631543 13 S 4.695619 3.819723 2.854212 3.146312 4.221957 14 O 4.512842 3.765547 3.322183 3.830314 4.586723 15 H 4.924471 4.220080 2.780827 2.173201 3.455293 16 H 4.862171 4.632254 3.449904 2.153104 2.711083 17 C 3.695167 2.459682 1.371854 2.471285 3.768054 18 H 4.606218 3.447966 2.162643 2.789400 4.225255 19 H 4.046526 2.700876 2.145975 3.459551 4.638170 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.436966 2.490843 0.000000 9 C 3.697802 5.306438 4.633551 0.000000 10 H 2.134982 4.304742 5.000978 2.664258 0.000000 11 H 1.087544 2.464149 4.306462 4.595390 2.495165 12 O 4.615770 5.867312 4.860869 2.000000 3.942425 13 S 4.873337 5.587421 4.180706 3.045362 4.814488 14 O 4.890551 5.204694 3.959649 4.114480 5.273226 15 H 4.613643 6.007348 4.923644 1.087016 3.716766 16 H 4.054943 5.924978 5.575625 1.083603 2.463399 17 C 4.227537 4.591841 2.663610 2.878933 4.638535 18 H 4.931815 5.559924 3.708665 2.684068 4.929264 19 H 4.868830 4.764554 2.448553 3.956737 5.583212 11 12 13 14 15 11 H 0.000000 12 O 5.521284 0.000000 13 S 5.836914 1.452167 0.000000 14 O 5.752915 2.627025 1.421648 0.000000 15 H 5.567776 2.146558 3.049904 4.330216 0.000000 16 H 4.776812 2.403001 3.715891 4.742580 1.816760 17 C 5.313320 2.922223 2.417904 3.120752 2.687111 18 H 6.013139 2.798331 2.589260 3.657415 2.097228 19 H 5.928474 3.763415 2.899833 3.274844 3.716132 16 17 18 19 16 H 0.000000 17 C 3.946775 0.000000 18 H 3.710653 1.080815 0.000000 19 H 5.018957 1.080910 1.799374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552949 -1.117728 -0.273930 2 6 0 -1.490990 -1.396392 0.519071 3 6 0 -0.522886 -0.367118 0.891385 4 6 0 -0.737815 0.978053 0.372361 5 6 0 -1.881526 1.206091 -0.500081 6 6 0 -2.756571 0.215911 -0.798691 7 1 0 -3.279187 -1.884518 -0.543409 8 1 0 -1.323836 -2.398538 0.911476 9 6 0 0.200015 1.964013 0.571155 10 1 0 -2.011060 2.214227 -0.894046 11 1 0 -3.621206 0.386737 -1.435853 12 8 0 1.747663 1.137441 -0.388827 13 16 0 2.066650 -0.276809 -0.305558 14 8 0 1.856211 -1.357067 -1.205469 15 1 0 0.901557 1.966069 1.401479 16 1 0 0.168392 2.900317 0.026608 17 6 0 0.615194 -0.699673 1.581430 18 1 0 1.213424 0.020932 2.120884 19 1 0 0.819678 -1.718223 1.879943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6503969 0.8034422 0.6912450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9227190905 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000224 -0.001142 0.001850 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481894134589E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 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 -0.000029032 0.000057520 -0.000001809 2 6 0.000038317 0.000110748 0.000122205 3 6 -0.000785921 0.000066056 -0.000056008 4 6 0.000580909 -0.000289479 -0.000034143 5 6 0.000174647 0.000105242 -0.000039667 6 6 -0.000054818 -0.000040147 -0.000028502 7 1 -0.000013238 0.000013396 0.000015453 8 1 0.000047134 -0.000030988 -0.000007838 9 6 -0.000378273 0.000000023 0.001224141 10 1 -0.000092566 0.000055077 -0.000022891 11 1 0.000045675 -0.000016313 0.000002083 12 8 -0.000398205 0.000799254 -0.000401237 13 16 0.001160820 -0.002909660 0.004414899 14 8 -0.000514210 -0.000143620 0.000140335 15 1 -0.000618036 -0.000136031 -0.000384328 16 1 0.000036112 0.000292697 -0.000107152 17 6 0.000704643 0.001931785 -0.004980400 18 1 0.000101304 0.000050117 0.000045724 19 1 -0.000005262 0.000084322 0.000099136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980400 RMS 0.001051883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045755 RMS 0.000625596 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.65D-05 DEPred=-2.96D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.6107D+00 1.0972D-01 Trust test= 1.23D+00 RLast= 3.66D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01328 0.01627 0.01877 0.01985 0.02040 Eigenvalues --- 0.02136 0.02149 0.02175 0.02226 0.02311 Eigenvalues --- 0.02404 0.02728 0.03286 0.04018 0.04984 Eigenvalues --- 0.08901 0.13507 0.15581 0.15985 0.16001 Eigenvalues --- 0.16011 0.16042 0.16189 0.16831 0.21863 Eigenvalues --- 0.21981 0.22527 0.24139 0.24649 0.27728 Eigenvalues --- 0.33577 0.33658 0.33664 0.33704 0.36861 Eigenvalues --- 0.37096 0.37262 0.37341 0.39607 0.40635 Eigenvalues --- 0.41645 0.44291 0.45258 0.48607 0.50844 Eigenvalues --- 0.74295 0.76706 0.84348 1.067171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.11276950D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49529 -0.41308 -0.15504 0.07282 Iteration 1 RMS(Cart)= 0.00766190 RMS(Int)= 0.00005693 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000619 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55935 -0.00002 0.00048 -0.00025 0.00023 2.55958 R2 2.73549 -0.00012 -0.00012 -0.00023 -0.00034 2.73515 R3 2.05972 -0.00001 0.00010 -0.00004 0.00007 2.05979 R4 2.76136 -0.00010 0.00011 -0.00032 -0.00020 2.76116 R5 2.05817 0.00005 0.00017 0.00010 0.00026 2.05843 R6 2.75477 0.00004 0.00080 -0.00101 -0.00021 2.75455 R7 2.59243 0.00058 0.00051 0.00048 0.00099 2.59341 R8 2.75228 -0.00002 -0.00044 -0.00046 -0.00090 2.75138 R9 2.59874 -0.00006 0.00058 -0.00079 -0.00020 2.59854 R10 2.56009 -0.00001 0.00020 -0.00001 0.00020 2.56029 R11 2.06000 0.00009 0.00026 0.00022 0.00048 2.06048 R12 2.05516 -0.00004 -0.00009 -0.00013 -0.00021 2.05495 R13 3.77945 0.00063 0.00000 0.00000 0.00000 3.77945 R14 2.05416 -0.00048 0.00109 -0.00098 0.00011 2.05427 R15 2.04771 0.00025 -0.00051 0.00012 -0.00039 2.04732 R16 2.74420 0.00101 0.00102 0.00127 0.00230 2.74650 R17 4.05641 -0.00023 -0.00258 -0.00290 -0.00548 4.05093 R18 2.68653 0.00015 -0.00018 0.00039 0.00021 2.68673 R19 4.56918 -0.00505 0.00000 0.00000 0.00000 4.56918 R20 2.04244 0.00011 -0.00007 0.00002 -0.00005 2.04240 R21 2.04262 -0.00008 0.00062 -0.00002 0.00060 2.04322 A1 2.10845 -0.00001 -0.00002 -0.00005 -0.00006 2.10838 A2 2.12054 0.00003 0.00009 -0.00003 0.00006 2.12059 A3 2.05419 -0.00001 -0.00007 0.00007 0.00001 2.05420 A4 2.12204 0.00005 0.00031 -0.00002 0.00029 2.12232 A5 2.11837 0.00000 0.00001 -0.00001 0.00001 2.11838 A6 2.04277 -0.00005 -0.00032 0.00003 -0.00029 2.04248 A7 2.05057 0.00000 -0.00052 0.00009 -0.00043 2.05014 A8 2.10253 -0.00032 -0.00014 0.00018 0.00003 2.10257 A9 2.12362 0.00031 0.00056 0.00002 0.00058 2.12420 A10 2.06410 -0.00009 0.00006 0.00009 0.00014 2.06424 A11 2.10548 0.00069 0.00035 0.00064 0.00100 2.10648 A12 2.10582 -0.00061 -0.00035 -0.00068 -0.00104 2.10479 A13 2.12330 0.00007 0.00042 -0.00002 0.00040 2.12369 A14 2.04272 0.00002 -0.00019 0.00029 0.00010 2.04282 A15 2.11710 -0.00009 -0.00022 -0.00028 -0.00050 2.11660 A16 2.09742 -0.00002 -0.00029 -0.00016 -0.00045 2.09697 A17 2.05888 -0.00001 0.00017 0.00007 0.00024 2.05912 A18 2.12687 0.00003 0.00012 0.00010 0.00022 2.12708 A19 2.15544 0.00033 -0.00135 -0.00026 -0.00161 2.15383 A20 2.12581 0.00007 -0.00110 0.00105 -0.00006 2.12575 A21 1.98347 -0.00038 0.00219 0.00052 0.00272 1.98619 A22 1.99842 -0.00109 0.00087 0.00002 0.00091 1.99933 A23 2.30664 -0.00089 -0.00161 -0.00403 -0.00564 2.30099 A24 1.17730 0.00044 0.00105 0.00130 0.00232 1.17962 A25 2.15150 0.00003 0.00133 -0.00085 0.00047 2.15197 A26 2.12267 0.00002 0.00049 -0.00078 -0.00030 2.12236 A27 1.96677 -0.00007 -0.00059 -0.00083 -0.00143 1.96534 D1 0.01492 0.00001 0.00035 -0.00043 -0.00009 0.01484 D2 -3.13169 0.00008 -0.00017 0.00134 0.00117 -3.13052 D3 -3.13178 -0.00003 0.00058 -0.00104 -0.00046 -3.13225 D4 0.00478 0.00004 0.00006 0.00073 0.00079 0.00558 D5 -0.00021 -0.00006 -0.00028 -0.00206 -0.00234 -0.00255 D6 3.13501 -0.00003 -0.00097 -0.00067 -0.00165 3.13337 D7 -3.13688 -0.00002 -0.00050 -0.00148 -0.00198 -3.13886 D8 -0.00165 0.00001 -0.00119 -0.00009 -0.00128 -0.00294 D9 -0.00402 0.00009 0.00046 0.00400 0.00446 0.00044 D10 -3.02575 0.00013 0.00141 0.00130 0.00271 -3.02304 D11 -3.14080 0.00003 0.00095 0.00230 0.00325 -3.13754 D12 0.12066 0.00007 0.00191 -0.00040 0.00151 0.12216 D13 -0.02023 -0.00014 -0.00130 -0.00509 -0.00638 -0.02661 D14 -3.02895 -0.00004 -0.00171 -0.00551 -0.00722 -3.03618 D15 2.99996 -0.00023 -0.00232 -0.00234 -0.00465 2.99531 D16 -0.00876 -0.00013 -0.00272 -0.00277 -0.00549 -0.01426 D17 -2.82730 -0.00002 -0.00138 0.00579 0.00441 -2.82289 D18 -0.01659 -0.00010 0.00310 -0.00375 -0.00064 -0.01723 D19 0.43926 0.00004 -0.00031 0.00298 0.00266 0.44192 D20 -3.03322 -0.00004 0.00417 -0.00656 -0.00239 -3.03561 D21 0.03548 0.00010 0.00143 0.00284 0.00427 0.03975 D22 -3.11917 0.00005 0.00199 0.00212 0.00411 -3.11506 D23 3.04418 0.00010 0.00190 0.00337 0.00527 3.04945 D24 -0.11047 0.00005 0.00246 0.00265 0.00511 -0.10536 D25 -0.44833 -0.00028 0.00255 0.00305 0.00561 -0.44273 D26 2.91171 -0.00033 0.00373 -0.00467 -0.00093 2.91078 D27 2.82932 -0.00022 0.00210 0.00255 0.00465 2.83397 D28 -0.09383 -0.00027 0.00328 -0.00517 -0.00188 -0.09571 D29 -0.02543 0.00000 -0.00063 0.00079 0.00015 -0.02528 D30 3.12279 -0.00003 0.00009 -0.00066 -0.00057 3.12222 D31 3.12977 0.00005 -0.00122 0.00154 0.00032 3.13009 D32 -0.00520 0.00002 -0.00050 0.00009 -0.00041 -0.00560 D33 1.67889 -0.00054 -0.00060 -0.00077 -0.00137 1.67753 D34 -1.66514 -0.00044 -0.00206 0.00646 0.00443 -1.66071 D35 2.37229 -0.00083 -0.01276 -0.01277 -0.02553 2.34676 D36 -1.99086 -0.00027 0.00433 0.00190 0.00623 -1.98463 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.051039 0.001800 NO RMS Displacement 0.007667 0.001200 NO Predicted change in Energy=-1.550081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146854 -0.776090 -0.082030 2 6 0 0.203377 -0.772730 0.025019 3 6 0 0.957241 0.471108 0.164621 4 6 0 0.200808 1.716946 0.185425 5 6 0 -1.245508 1.648223 0.032806 6 6 0 -1.893583 0.463785 -0.079951 7 1 0 -1.708300 -1.705476 -0.177465 8 1 0 0.775425 -1.699642 0.014218 9 6 0 0.847256 2.930600 0.189559 10 1 0 -1.788762 2.593584 0.025745 11 1 0 -2.975304 0.408010 -0.176265 12 8 0 1.811573 2.790846 -1.557027 13 16 0 2.434991 1.561641 -2.018250 14 8 0 2.016613 0.581145 -2.958984 15 1 0 1.856817 3.069679 0.567939 16 1 0 0.322078 3.857780 -0.006077 17 6 0 2.329186 0.460724 0.131877 18 1 0 2.937793 1.271913 0.505608 19 1 0 2.886297 -0.459037 0.019109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354472 0.000000 3 C 2.458364 1.461140 0.000000 4 C 2.846569 2.494839 1.457647 0.000000 5 C 2.429036 2.821407 2.501015 1.455969 0.000000 6 C 1.447377 2.436643 2.861305 2.455058 1.354846 7 H 1.089994 2.136709 3.458272 3.935652 3.392003 8 H 2.134798 1.089275 2.183537 3.468800 3.910590 9 C 4.217794 3.762486 2.462076 1.375088 2.459415 10 H 3.431963 3.911610 3.473431 2.179996 1.090360 11 H 2.180414 3.396863 3.947796 3.454247 2.138700 12 O 4.863223 4.217609 3.012497 2.604603 3.630274 13 S 4.695056 3.821562 2.852707 3.141954 4.214309 14 O 4.486254 3.745006 3.300195 3.804537 4.553119 15 H 4.922848 4.218142 2.779293 2.172226 3.454174 16 H 4.861716 4.632135 3.449944 2.152800 2.709424 17 C 3.695717 2.460059 1.372376 2.472035 3.768077 18 H 4.606949 3.447979 2.163365 2.791354 4.226719 19 H 4.046857 2.701202 2.146532 3.460406 4.638161 6 7 8 9 10 6 C 0.000000 7 H 2.179342 0.000000 8 H 3.436988 2.491117 0.000000 9 C 3.697297 5.306484 4.634117 0.000000 10 H 2.134995 4.304612 5.000698 2.662518 0.000000 11 H 1.087432 2.464168 4.306558 4.594481 2.495081 12 O 4.617915 5.874487 4.868972 2.000000 3.937827 13 S 4.868146 5.588327 4.185816 3.044565 4.804468 14 O 4.857184 5.180778 3.947463 4.098861 5.238263 15 H 4.612585 6.005646 4.921629 1.087073 3.716300 16 H 4.053864 5.924662 5.575919 1.083397 2.460660 17 C 4.228080 4.592321 2.663682 2.880925 4.638734 18 H 4.933371 5.560361 3.707755 2.687280 4.931268 19 H 4.869154 4.764721 2.448450 3.959340 5.583432 11 12 13 14 15 11 H 0.000000 12 O 5.522554 0.000000 13 S 5.830530 1.453383 0.000000 14 O 5.717757 2.624939 1.421757 0.000000 15 H 5.566661 2.143659 3.049072 4.319435 0.000000 16 H 4.775208 2.400497 3.712883 4.725193 1.818246 17 C 5.313695 2.924002 2.417904 3.108959 2.686992 18 H 6.014649 2.798212 2.589713 3.650908 2.098656 19 H 5.928601 3.768417 2.904763 3.272211 3.716568 16 17 18 19 16 H 0.000000 17 C 3.948101 0.000000 18 H 3.713555 1.080789 0.000000 19 H 5.021031 1.081225 1.798756 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557240 -1.106004 -0.271490 2 6 0 -1.496685 -1.391370 0.521217 3 6 0 -0.520551 -0.369108 0.891453 4 6 0 -0.729178 0.977981 0.375156 5 6 0 -1.869824 1.212621 -0.498752 6 6 0 -2.751315 0.228203 -0.797918 7 1 0 -3.289171 -1.867876 -0.539661 8 1 0 -1.336015 -2.394531 0.914120 9 6 0 0.210785 1.960882 0.578231 10 1 0 -1.992397 2.221451 -0.893876 11 1 0 -3.614098 0.404398 -1.435940 12 8 0 1.757758 1.134378 -0.382898 13 16 0 2.065182 -0.284274 -0.310512 14 8 0 1.821821 -1.354666 -1.214076 15 1 0 0.912928 1.955258 1.408105 16 1 0 0.183546 2.897804 0.034923 17 6 0 0.617411 -0.709982 1.578665 18 1 0 1.220150 0.005187 2.120279 19 1 0 0.815094 -1.730356 1.876672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501596 0.8057345 0.6935713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0688880812 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001639 -0.000941 0.002448 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483694358138E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 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 0.000067520 -0.000008175 -0.000033514 2 6 0.000097706 0.000019126 -0.000026243 3 6 -0.000476771 0.000021112 0.000122952 4 6 0.000615696 -0.000418140 0.000043857 5 6 -0.000296388 0.000129788 -0.000015525 6 6 0.000011954 0.000026621 0.000055088 7 1 0.000012545 0.000016347 0.000023761 8 1 -0.000010569 0.000013774 0.000006344 9 6 0.000159977 -0.000119831 0.000728268 10 1 -0.000046486 -0.000025753 -0.000016781 11 1 0.000007324 -0.000006178 -0.000030119 12 8 -0.000183226 0.000345213 -0.000544900 13 16 0.000783589 -0.002648165 0.005060443 14 8 -0.000410761 -0.000265664 -0.000375040 15 1 -0.000693157 0.000079700 -0.000146717 16 1 0.000050686 0.000432385 0.000045559 17 6 0.000416278 0.002063726 -0.004818106 18 1 0.000038041 0.000103849 -0.000024929 19 1 -0.000143958 0.000240267 -0.000054401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060443 RMS 0.001059665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005198291 RMS 0.000610206 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.80D-05 DEPred=-1.55D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 1.6107D+00 1.0328D-01 Trust test= 1.16D+00 RLast= 3.44D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01289 0.01603 0.01885 0.01984 0.02030 Eigenvalues --- 0.02138 0.02145 0.02195 0.02233 0.02316 Eigenvalues --- 0.02368 0.02733 0.03262 0.04069 0.05039 Eigenvalues --- 0.08985 0.13538 0.15557 0.15994 0.15999 Eigenvalues --- 0.16010 0.16039 0.16214 0.16986 0.21502 Eigenvalues --- 0.21977 0.22498 0.23566 0.24684 0.27706 Eigenvalues --- 0.33595 0.33661 0.33682 0.33706 0.36968 Eigenvalues --- 0.37201 0.37274 0.38048 0.39259 0.40405 Eigenvalues --- 0.42273 0.43076 0.45800 0.48629 0.50881 Eigenvalues --- 0.70803 0.76003 0.85885 1.076531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.08396227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06876 0.05010 -0.15006 -0.02510 0.05630 Iteration 1 RMS(Cart)= 0.00204518 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55958 -0.00006 0.00014 -0.00022 -0.00008 2.55951 R2 2.73515 0.00004 0.00004 -0.00001 0.00002 2.73517 R3 2.05979 -0.00002 0.00002 -0.00006 -0.00004 2.05975 R4 2.76116 -0.00014 0.00006 -0.00030 -0.00025 2.76091 R5 2.05843 -0.00002 0.00009 -0.00009 0.00000 2.05843 R6 2.75455 -0.00025 0.00019 -0.00043 -0.00023 2.75432 R7 2.59341 0.00009 0.00032 0.00013 0.00045 2.59386 R8 2.75138 0.00030 0.00010 0.00033 0.00044 2.75182 R9 2.59854 0.00014 -0.00018 0.00064 0.00046 2.59900 R10 2.56029 -0.00001 0.00002 0.00001 0.00002 2.56031 R11 2.06048 0.00000 0.00012 -0.00005 0.00008 2.06056 R12 2.05495 0.00000 -0.00005 0.00000 -0.00006 2.05489 R13 3.77945 0.00069 0.00000 0.00000 0.00000 3.77945 R14 2.05427 -0.00058 -0.00036 -0.00093 -0.00129 2.05298 R15 2.04732 0.00034 0.00024 0.00036 0.00060 2.04792 R16 2.74650 0.00070 0.00052 0.00064 0.00116 2.74766 R17 4.05093 -0.00010 -0.00579 0.00404 -0.00175 4.04917 R18 2.68673 0.00055 0.00003 0.00057 0.00060 2.68733 R19 4.56918 -0.00520 0.00000 0.00000 0.00000 4.56918 R20 2.04240 0.00009 0.00012 0.00007 0.00019 2.04258 R21 2.04322 -0.00027 -0.00001 -0.00040 -0.00041 2.04281 A1 2.10838 0.00002 0.00000 0.00007 0.00007 2.10845 A2 2.12059 -0.00002 0.00011 -0.00015 -0.00004 2.12055 A3 2.05420 -0.00001 -0.00010 0.00007 -0.00003 2.05417 A4 2.12232 -0.00005 0.00006 -0.00014 -0.00008 2.12225 A5 2.11838 0.00002 0.00008 -0.00001 0.00006 2.11844 A6 2.04248 0.00003 -0.00014 0.00015 0.00001 2.04249 A7 2.05014 0.00016 -0.00007 0.00030 0.00023 2.05037 A8 2.10257 -0.00002 -0.00020 -0.00011 -0.00032 2.10224 A9 2.12420 -0.00015 0.00026 -0.00026 0.00000 2.12420 A10 2.06424 -0.00004 -0.00004 -0.00007 -0.00011 2.06413 A11 2.10648 0.00007 0.00059 0.00036 0.00097 2.10745 A12 2.10479 -0.00003 -0.00052 -0.00026 -0.00080 2.10399 A13 2.12369 -0.00011 0.00010 -0.00023 -0.00013 2.12356 A14 2.04282 0.00011 0.00005 0.00032 0.00037 2.04318 A15 2.11660 0.00000 -0.00014 -0.00009 -0.00023 2.11637 A16 2.09697 0.00002 -0.00005 0.00005 0.00000 2.09697 A17 2.05912 -0.00002 -0.00005 0.00000 -0.00005 2.05907 A18 2.12708 0.00000 0.00010 -0.00005 0.00004 2.12713 A19 2.15383 0.00012 0.00017 -0.00030 -0.00012 2.15371 A20 2.12575 0.00027 0.00030 0.00073 0.00104 2.12679 A21 1.98619 -0.00040 -0.00037 -0.00074 -0.00110 1.98509 A22 1.99933 -0.00044 0.00131 -0.00004 0.00130 2.00063 A23 2.30099 -0.00072 -0.00119 -0.00272 -0.00391 2.29709 A24 1.17962 0.00042 0.00251 -0.00165 0.00083 1.18045 A25 2.15197 -0.00001 0.00026 -0.00002 0.00024 2.15221 A26 2.12236 0.00002 0.00025 0.00008 0.00033 2.12270 A27 1.96534 0.00002 -0.00025 0.00021 -0.00005 1.96529 D1 0.01484 0.00003 0.00024 -0.00011 0.00013 0.01496 D2 -3.13052 0.00006 0.00011 -0.00018 -0.00007 -3.13059 D3 -3.13225 0.00000 0.00030 0.00024 0.00054 -3.13171 D4 0.00558 0.00003 0.00017 0.00017 0.00034 0.00592 D5 -0.00255 -0.00002 -0.00001 -0.00015 -0.00016 -0.00271 D6 3.13337 -0.00004 -0.00015 -0.00077 -0.00092 3.13245 D7 -3.13886 0.00001 -0.00007 -0.00048 -0.00056 -3.13941 D8 -0.00294 -0.00001 -0.00021 -0.00110 -0.00131 -0.00425 D9 0.00044 0.00001 -0.00032 0.00057 0.00026 0.00069 D10 -3.02304 0.00015 -0.00020 0.00131 0.00110 -3.02194 D11 -3.13754 -0.00002 -0.00020 0.00064 0.00044 -3.13710 D12 0.12216 0.00012 -0.00008 0.00137 0.00129 0.12345 D13 -0.02661 -0.00006 0.00018 -0.00077 -0.00059 -0.02720 D14 -3.03618 0.00000 -0.00001 -0.00100 -0.00101 -3.03718 D15 2.99531 -0.00019 0.00002 -0.00150 -0.00147 2.99384 D16 -0.01426 -0.00013 -0.00016 -0.00173 -0.00189 -0.01615 D17 -2.82289 -0.00012 0.00002 -0.00019 -0.00017 -2.82306 D18 -0.01723 0.00001 0.00093 0.00086 0.00179 -0.01544 D19 0.44192 0.00001 0.00017 0.00054 0.00070 0.44262 D20 -3.03561 0.00013 0.00108 0.00159 0.00266 -3.03295 D21 0.03975 0.00007 0.00004 0.00054 0.00057 0.04032 D22 -3.11506 0.00004 0.00021 0.00084 0.00105 -3.11401 D23 3.04945 0.00002 0.00031 0.00082 0.00113 3.05058 D24 -0.10536 -0.00001 0.00048 0.00112 0.00160 -0.10376 D25 -0.44273 -0.00039 0.00200 -0.00121 0.00080 -0.44193 D26 2.91078 -0.00024 0.00127 0.00075 0.00204 2.91282 D27 2.83397 -0.00033 0.00178 -0.00147 0.00031 2.83428 D28 -0.09571 -0.00017 0.00104 0.00050 0.00155 -0.09416 D29 -0.02528 -0.00003 -0.00013 -0.00007 -0.00020 -0.02547 D30 3.12222 -0.00001 0.00002 0.00057 0.00059 3.12281 D31 3.13009 0.00000 -0.00030 -0.00039 -0.00070 3.12939 D32 -0.00560 0.00002 -0.00016 0.00025 0.00009 -0.00551 D33 1.67753 -0.00045 -0.00119 0.00071 -0.00047 1.67706 D34 -1.66071 -0.00053 -0.00048 -0.00095 -0.00140 -1.66211 D35 2.34676 -0.00010 -0.00409 -0.00173 -0.00582 2.34094 D36 -1.98463 -0.00017 0.00258 -0.00110 0.00147 -1.98315 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.012497 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-3.964655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146553 -0.776319 -0.081586 2 6 0 0.203594 -0.773069 0.026027 3 6 0 0.957406 0.470710 0.165062 4 6 0 0.201363 1.716653 0.185026 5 6 0 -1.245086 1.648110 0.031382 6 6 0 -1.893192 0.463627 -0.080853 7 1 0 -1.708076 -1.705724 -0.176108 8 1 0 0.775560 -1.700040 0.016300 9 6 0 0.847085 2.930969 0.189823 10 1 0 -1.788442 2.593446 0.022636 11 1 0 -2.974767 0.407848 -0.178459 12 8 0 1.813396 2.791733 -1.555701 13 16 0 2.436182 1.561886 -2.018006 14 8 0 2.010000 0.582447 -2.956815 15 1 0 1.855786 3.070393 0.568409 16 1 0 0.321926 3.858809 -0.004483 17 6 0 2.329568 0.459942 0.131555 18 1 0 2.938873 1.271026 0.504662 19 1 0 2.886521 -0.459441 0.017005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354432 0.000000 3 C 2.458161 1.461010 0.000000 4 C 2.846554 2.494795 1.457523 0.000000 5 C 2.429058 2.821491 2.501022 1.456201 0.000000 6 C 1.447389 2.436668 2.861195 2.455185 1.354858 7 H 1.089971 2.136629 3.458042 3.935612 3.391993 8 H 2.134798 1.089273 2.183427 3.468712 3.910671 9 C 4.218085 3.763085 2.462856 1.375334 2.459271 10 H 3.431938 3.911731 3.473611 2.180473 1.090400 11 H 2.180368 3.396816 3.947650 3.454403 2.138710 12 O 4.864700 4.219140 3.013453 2.604723 3.630568 13 S 4.696053 3.822896 2.853635 3.141929 4.214162 14 O 4.480738 3.741373 3.296447 3.798521 4.545388 15 H 4.922776 4.218545 2.779951 2.171798 3.453504 16 H 4.862796 4.633489 3.451347 2.153899 2.709982 17 C 3.695562 2.459922 1.372613 2.472132 3.768279 18 H 4.607169 3.448067 2.163804 2.791900 4.227493 19 H 4.046704 2.701211 2.146762 3.460302 4.638120 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 3.437024 2.491084 0.000000 9 C 3.697319 5.306758 4.634811 0.000000 10 H 2.134904 4.304511 5.000817 2.662307 0.000000 11 H 1.087402 2.464082 4.306516 4.594380 2.494923 12 O 4.618880 5.876322 4.870761 2.000000 3.937475 13 S 4.868492 5.589699 4.187627 3.045346 4.803726 14 O 4.849762 5.176113 3.946264 4.095029 5.229667 15 H 4.612116 6.005556 4.922270 1.086390 3.715608 16 H 4.054608 5.925739 5.577366 1.083713 2.460799 17 C 4.228100 4.592094 2.663408 2.882209 4.639150 18 H 4.933921 5.560451 3.707513 2.688886 4.932408 19 H 4.869013 4.764539 2.448518 3.960308 5.583496 11 12 13 14 15 11 H 0.000000 12 O 5.523243 0.000000 13 S 5.830446 1.453999 0.000000 14 O 5.709436 2.623494 1.422074 0.000000 15 H 5.566076 2.142730 3.049918 4.317507 0.000000 16 H 4.775728 2.401960 3.714864 4.722331 1.817286 17 C 5.313642 2.924127 2.417904 3.107276 2.688823 18 H 6.015220 2.797203 2.588659 3.649489 2.101158 19 H 5.928330 3.767643 2.903418 3.270692 3.718359 16 17 18 19 16 H 0.000000 17 C 3.949865 0.000000 18 H 3.715408 1.080889 0.000000 19 H 5.022439 1.081010 1.798629 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558386 -1.103526 -0.270935 2 6 0 -1.498225 -1.390414 0.521681 3 6 0 -0.520706 -0.369591 0.891716 4 6 0 -0.727367 0.977812 0.375801 5 6 0 -1.867642 1.214101 -0.498533 6 6 0 -2.750538 0.230888 -0.797576 7 1 0 -3.291688 -1.864226 -0.538591 8 1 0 -1.339044 -2.393732 0.914786 9 6 0 0.213012 1.960579 0.579271 10 1 0 -1.988620 2.222849 -0.894470 11 1 0 -3.612641 0.407990 -1.436212 12 8 0 1.760125 1.133359 -0.381015 13 16 0 2.065857 -0.286397 -0.310781 14 8 0 1.814146 -1.352632 -1.217467 15 1 0 0.914746 1.954294 1.408591 16 1 0 0.186191 2.898833 0.037612 17 6 0 0.617532 -0.712687 1.577841 18 1 0 1.222021 0.001091 2.119536 19 1 0 0.815073 -1.733537 1.873517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501518 0.8059488 0.6938981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0846472660 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000444 -0.000186 0.000526 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484237164454E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9999 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 -0.000013738 -0.000003223 0.000010873 2 6 0.000105704 -0.000011255 0.000006942 3 6 -0.000163940 0.000124620 0.000016560 4 6 0.000399376 -0.000096986 0.000081588 5 6 -0.000179827 0.000096098 -0.000021816 6 6 0.000051915 0.000017533 0.000003282 7 1 0.000001783 0.000004163 0.000000002 8 1 -0.000011486 0.000007545 -0.000003799 9 6 -0.000090935 -0.000324420 0.000648533 10 1 0.000004179 -0.000036931 0.000008186 11 1 -0.000009478 -0.000003932 -0.000008743 12 8 -0.000034550 0.000190948 -0.000583771 13 16 0.000396279 -0.002538815 0.005159795 14 8 -0.000282211 -0.000234496 -0.000376686 15 1 -0.000360307 0.000098204 -0.000007474 16 1 0.000050940 0.000206297 -0.000025965 17 6 0.000301088 0.002318834 -0.004958763 18 1 -0.000031823 0.000051420 0.000024668 19 1 -0.000132967 0.000134396 0.000026588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159795 RMS 0.001067667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005258195 RMS 0.000598711 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -5.43D-06 DEPred=-3.96D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.6107D+00 3.0871D-02 Trust test= 1.37D+00 RLast= 1.03D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01252 0.01777 0.01899 0.01985 0.02049 Eigenvalues --- 0.02138 0.02161 0.02234 0.02247 0.02322 Eigenvalues --- 0.02350 0.02948 0.03283 0.04232 0.05247 Eigenvalues --- 0.09003 0.13563 0.13914 0.15856 0.16001 Eigenvalues --- 0.16014 0.16021 0.16241 0.16549 0.17594 Eigenvalues --- 0.21978 0.22328 0.22612 0.24556 0.27177 Eigenvalues --- 0.33598 0.33658 0.33701 0.33709 0.35262 Eigenvalues --- 0.36996 0.37228 0.37299 0.38144 0.40008 Eigenvalues --- 0.41100 0.42614 0.45367 0.48624 0.50914 Eigenvalues --- 0.72111 0.76456 0.86790 1.053291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.00296796D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72194 -0.64506 -0.26493 0.16748 0.02056 Iteration 1 RMS(Cart)= 0.00140439 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55951 0.00002 -0.00019 0.00038 0.00019 2.55970 R2 2.73517 0.00004 0.00007 -0.00004 0.00004 2.73521 R3 2.05975 0.00000 -0.00007 0.00007 0.00000 2.05975 R4 2.76091 -0.00007 -0.00019 0.00002 -0.00017 2.76074 R5 2.05843 -0.00001 -0.00003 0.00002 -0.00001 2.05842 R6 2.75432 -0.00032 -0.00039 -0.00030 -0.00069 2.75363 R7 2.59386 -0.00009 0.00033 -0.00010 0.00023 2.59409 R8 2.75182 0.00012 0.00052 -0.00010 0.00042 2.75225 R9 2.59900 -0.00022 0.00006 -0.00036 -0.00030 2.59871 R10 2.56031 0.00000 -0.00005 0.00008 0.00003 2.56034 R11 2.06056 -0.00003 0.00001 -0.00012 -0.00011 2.06045 R12 2.05489 0.00001 -0.00004 0.00005 0.00001 2.05491 R13 3.77945 0.00057 0.00000 0.00000 0.00000 3.77945 R14 2.05298 -0.00030 -0.00148 -0.00006 -0.00153 2.05144 R15 2.04792 0.00016 0.00070 0.00000 0.00069 2.04862 R16 2.74766 0.00043 0.00071 0.00038 0.00109 2.74875 R17 4.04917 0.00000 -0.00228 0.00439 0.00211 4.05128 R18 2.68733 0.00049 0.00052 0.00044 0.00096 2.68829 R19 4.56918 -0.00526 0.00000 0.00000 0.00000 4.56918 R20 2.04258 0.00003 0.00021 -0.00001 0.00019 2.04278 R21 2.04281 -0.00019 -0.00052 -0.00015 -0.00067 2.04214 A1 2.10845 0.00000 0.00006 -0.00006 0.00000 2.10845 A2 2.12055 0.00000 -0.00003 0.00010 0.00007 2.12062 A3 2.05417 0.00000 -0.00003 -0.00004 -0.00007 2.05410 A4 2.12225 -0.00007 -0.00014 -0.00011 -0.00025 2.12200 A5 2.11844 0.00003 0.00006 0.00006 0.00012 2.11856 A6 2.04249 0.00004 0.00008 0.00005 0.00013 2.04262 A7 2.05037 0.00011 0.00032 0.00005 0.00037 2.05075 A8 2.10224 0.00007 -0.00025 0.00000 -0.00026 2.10199 A9 2.12420 -0.00019 -0.00013 -0.00002 -0.00015 2.12405 A10 2.06413 0.00004 -0.00013 0.00013 0.00000 2.06413 A11 2.10745 -0.00018 0.00078 -0.00001 0.00078 2.10823 A12 2.10399 0.00013 -0.00065 -0.00020 -0.00086 2.10313 A13 2.12356 -0.00009 -0.00021 -0.00006 -0.00026 2.12330 A14 2.04318 0.00006 0.00037 -0.00010 0.00027 2.04345 A15 2.11637 0.00003 -0.00016 0.00016 0.00000 2.11636 A16 2.09697 0.00001 0.00009 0.00002 0.00011 2.09708 A17 2.05907 -0.00001 -0.00011 -0.00002 -0.00013 2.05894 A18 2.12713 0.00000 0.00002 0.00000 0.00002 2.12715 A19 2.15371 0.00006 0.00055 0.00026 0.00081 2.15451 A20 2.12679 0.00017 0.00135 -0.00040 0.00095 2.12774 A21 1.98509 -0.00023 -0.00168 -0.00015 -0.00183 1.98326 A22 2.00063 -0.00038 0.00098 -0.00020 0.00079 2.00142 A23 2.29709 -0.00047 -0.00280 -0.00167 -0.00447 2.29262 A24 1.18045 0.00030 0.00107 -0.00186 -0.00080 1.17965 A25 2.15221 -0.00005 -0.00017 -0.00033 -0.00049 2.15172 A26 2.12270 -0.00002 0.00017 -0.00018 -0.00001 2.12268 A27 1.96529 0.00007 0.00005 0.00025 0.00030 1.96559 D1 0.01496 0.00003 0.00014 0.00011 0.00025 0.01521 D2 -3.13059 0.00006 0.00031 -0.00001 0.00029 -3.13030 D3 -3.13171 -0.00001 0.00020 -0.00006 0.00014 -3.13157 D4 0.00592 0.00002 0.00036 -0.00018 0.00018 0.00611 D5 -0.00271 -0.00003 -0.00017 -0.00045 -0.00061 -0.00332 D6 3.13245 -0.00003 -0.00051 -0.00030 -0.00081 3.13164 D7 -3.13941 0.00001 -0.00022 -0.00029 -0.00051 -3.13992 D8 -0.00425 0.00001 -0.00057 -0.00013 -0.00070 -0.00495 D9 0.00069 0.00002 0.00008 0.00064 0.00072 0.00141 D10 -3.02194 0.00011 0.00062 0.00039 0.00101 -3.02093 D11 -3.13710 -0.00001 -0.00008 0.00076 0.00068 -3.13643 D12 0.12345 0.00008 0.00046 0.00051 0.00097 0.12442 D13 -0.02720 -0.00007 -0.00026 -0.00104 -0.00131 -0.02851 D14 -3.03718 0.00000 -0.00024 -0.00029 -0.00053 -3.03771 D15 2.99384 -0.00014 -0.00082 -0.00079 -0.00161 2.99223 D16 -0.01615 -0.00008 -0.00079 -0.00003 -0.00083 -0.01697 D17 -2.82306 -0.00003 0.00022 0.00067 0.00089 -2.82217 D18 -0.01544 -0.00005 0.00044 -0.00026 0.00019 -0.01525 D19 0.44262 0.00005 0.00075 0.00040 0.00116 0.44378 D20 -3.03295 0.00002 0.00098 -0.00052 0.00045 -3.03249 D21 0.04032 0.00007 0.00024 0.00075 0.00099 0.04131 D22 -3.11401 0.00004 0.00035 0.00056 0.00090 -3.11311 D23 3.05058 -0.00002 0.00033 0.00001 0.00034 3.05092 D24 -0.10376 -0.00004 0.00043 -0.00018 0.00025 -0.10351 D25 -0.44193 -0.00030 0.00029 -0.00198 -0.00169 -0.44362 D26 2.91282 -0.00026 -0.00084 -0.00021 -0.00104 2.91178 D27 2.83428 -0.00023 0.00027 -0.00123 -0.00096 2.83332 D28 -0.09416 -0.00019 -0.00085 0.00054 -0.00031 -0.09447 D29 -0.02547 -0.00002 -0.00003 0.00000 -0.00003 -0.02550 D30 3.12281 -0.00002 0.00033 -0.00016 0.00018 3.12298 D31 3.12939 0.00001 -0.00014 0.00021 0.00007 3.12946 D32 -0.00551 0.00001 0.00022 0.00005 0.00027 -0.00524 D33 1.67706 -0.00043 -0.00025 0.00103 0.00079 1.67784 D34 -1.66211 -0.00043 0.00110 -0.00065 0.00047 -1.66164 D35 2.34094 0.00006 -0.00147 -0.00032 -0.00179 2.33915 D36 -1.98315 0.00001 0.00067 -0.00014 0.00052 -1.98263 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.007502 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-2.388573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146417 -0.776509 -0.080987 2 6 0 0.203806 -0.773507 0.026967 3 6 0 0.957516 0.470295 0.165398 4 6 0 0.202030 1.716149 0.185338 5 6 0 -1.244548 1.648108 0.030559 6 6 0 -1.892748 0.463645 -0.081518 7 1 0 -1.708212 -1.705809 -0.174947 8 1 0 0.775672 -1.700543 0.017930 9 6 0 0.847096 2.930636 0.190239 10 1 0 -1.787739 2.593465 0.020918 11 1 0 -2.974244 0.407957 -0.180125 12 8 0 1.813443 2.791881 -1.555304 13 16 0 2.437565 1.562178 -2.018008 14 8 0 2.006031 0.584663 -2.957145 15 1 0 1.854334 3.071571 0.569828 16 1 0 0.322389 3.858974 -0.004956 17 6 0 2.329777 0.459324 0.131028 18 1 0 2.939066 1.270368 0.504549 19 1 0 2.886329 -0.459838 0.016111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354534 0.000000 3 C 2.457999 1.460920 0.000000 4 C 2.846504 2.494689 1.457158 0.000000 5 C 2.429164 2.821695 2.500902 1.456426 0.000000 6 C 1.447409 2.436771 2.860947 2.455214 1.354871 7 H 1.089973 2.136766 3.457944 3.935560 3.392046 8 H 2.134959 1.089270 2.183427 3.468555 3.910871 9 C 4.217888 3.763131 2.462942 1.375177 2.458729 10 H 3.431968 3.911878 3.473492 2.180802 1.090343 11 H 2.180308 3.396873 3.947406 3.454511 2.138740 12 O 4.864955 4.219776 3.013833 2.604551 3.629668 13 S 4.697492 3.824530 2.854823 3.142619 4.214495 14 O 4.479173 3.741331 3.295866 3.796034 4.541316 15 H 4.922985 4.219427 2.781094 2.171430 3.452554 16 H 4.863216 4.634108 3.451891 2.154622 2.710070 17 C 3.695423 2.459767 1.372735 2.471814 3.768169 18 H 4.606921 3.447776 2.163719 2.791412 4.227290 19 H 4.046325 2.700822 2.146568 3.459627 4.637650 6 7 8 9 10 6 C 0.000000 7 H 2.179292 0.000000 8 H 3.437160 2.491368 0.000000 9 C 3.696842 5.306560 4.634933 0.000000 10 H 2.134866 4.304468 5.000959 2.661711 0.000000 11 H 1.087409 2.463914 4.306608 4.593878 2.494926 12 O 4.618288 5.876790 4.871746 2.000000 3.936033 13 S 4.869125 5.591429 4.189544 3.046083 4.803537 14 O 4.846065 5.175180 3.948039 4.093012 5.224637 15 H 4.611524 6.005813 4.923533 1.085577 3.714105 16 H 4.054744 5.926132 5.578012 1.084080 2.460654 17 C 4.227873 4.592034 2.663280 2.882573 4.639031 18 H 4.933630 5.560265 3.707207 2.689166 4.932257 19 H 4.868463 4.764322 2.448310 3.960316 5.582974 11 12 13 14 15 11 H 0.000000 12 O 5.522333 0.000000 13 S 5.830756 1.454576 0.000000 14 O 5.704928 2.621843 1.422581 0.000000 15 H 5.565288 2.143848 3.052101 4.318247 0.000000 16 H 4.775771 2.401148 3.715053 4.719235 1.815829 17 C 5.313388 2.924233 2.417904 3.107625 2.691175 18 H 6.014962 2.797324 2.588426 3.650215 2.103624 19 H 5.927723 3.767507 2.903029 3.272026 3.720547 16 17 18 19 16 H 0.000000 17 C 3.950407 0.000000 18 H 3.715840 1.080992 0.000000 19 H 5.022586 1.080656 1.798602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559278 -1.102115 -0.270994 2 6 0 -1.499514 -1.390064 0.521944 3 6 0 -0.521244 -0.370052 0.891874 4 6 0 -0.726670 0.977445 0.376742 5 6 0 -1.866164 1.214908 -0.498667 6 6 0 -2.749736 0.232393 -0.798068 7 1 0 -3.293436 -1.861985 -0.538672 8 1 0 -1.341347 -2.393474 0.915213 9 6 0 0.213720 1.959946 0.580385 10 1 0 -1.985991 2.223616 -0.894897 11 1 0 -3.611138 0.410023 -1.437514 12 8 0 1.760636 1.132659 -0.380160 13 16 0 2.066892 -0.287585 -0.310111 14 8 0 1.811055 -1.350353 -1.220500 15 1 0 0.914245 1.954973 1.409673 16 1 0 0.188415 2.898542 0.038512 17 6 0 0.617159 -0.714497 1.577291 18 1 0 1.221795 -0.001192 2.119650 19 1 0 0.814018 -1.735371 1.872045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501542 0.8058546 0.6940544 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881093662 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000004 0.000252 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484551716346E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9999 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 0.000068143 0.000010348 0.000009622 2 6 -0.000061332 -0.000022068 -0.000004274 3 6 0.000047705 0.000013568 -0.000007228 4 6 -0.000039358 -0.000011945 0.000012302 5 6 -0.000087192 -0.000012271 0.000003817 6 6 0.000059276 0.000001210 0.000000184 7 1 0.000013246 0.000003955 -0.000002431 8 1 -0.000023215 0.000012722 -0.000002864 9 6 -0.000233606 -0.000003861 0.000471451 10 1 0.000016360 -0.000017381 0.000007630 11 1 -0.000010493 0.000002580 -0.000000829 12 8 0.000148906 0.000082389 -0.000520313 13 16 -0.000029549 -0.002564311 0.005108657 14 8 -0.000103575 -0.000121376 -0.000210092 15 1 0.000048828 0.000048364 0.000084399 16 1 0.000001943 0.000014101 -0.000011969 17 6 0.000258864 0.002555453 -0.004961091 18 1 -0.000037540 0.000007066 0.000005020 19 1 -0.000037412 0.000001458 0.000018009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108657 RMS 0.001064356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005362558 RMS 0.000600076 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.15D-06 DEPred=-2.39D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 1.6107D+00 2.3806D-02 Trust test= 1.32D+00 RLast= 7.94D-03 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01285 0.01677 0.01890 0.01988 0.02042 Eigenvalues --- 0.02138 0.02158 0.02216 0.02239 0.02323 Eigenvalues --- 0.02401 0.02959 0.03237 0.04267 0.05075 Eigenvalues --- 0.08770 0.11434 0.13610 0.15746 0.16000 Eigenvalues --- 0.16016 0.16034 0.16120 0.16452 0.17280 Eigenvalues --- 0.21978 0.22239 0.22587 0.24525 0.27272 Eigenvalues --- 0.33538 0.33646 0.33665 0.33721 0.36865 Eigenvalues --- 0.37028 0.37247 0.37699 0.39273 0.39944 Eigenvalues --- 0.41197 0.42833 0.45523 0.48642 0.51218 Eigenvalues --- 0.70679 0.75240 0.84246 1.021531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.26959813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33588 -0.43309 0.03637 0.06830 -0.00746 Iteration 1 RMS(Cart)= 0.00046583 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55970 -0.00008 0.00006 -0.00023 -0.00017 2.55953 R2 2.73521 0.00001 0.00003 -0.00008 -0.00005 2.73515 R3 2.05975 -0.00001 0.00000 -0.00003 -0.00003 2.05972 R4 2.76074 -0.00001 -0.00002 0.00000 -0.00002 2.76072 R5 2.05842 -0.00002 -0.00002 -0.00006 -0.00008 2.05834 R6 2.75363 -0.00013 -0.00019 0.00010 -0.00009 2.75354 R7 2.59409 -0.00005 -0.00002 0.00004 0.00002 2.59411 R8 2.75225 0.00002 0.00015 0.00001 0.00016 2.75240 R9 2.59871 -0.00005 -0.00013 0.00033 0.00021 2.59891 R10 2.56034 -0.00002 0.00000 -0.00005 -0.00005 2.56029 R11 2.06045 -0.00002 -0.00007 -0.00002 -0.00009 2.06036 R12 2.05491 0.00001 0.00002 0.00001 0.00004 2.05494 R13 3.77945 0.00048 0.00000 0.00000 0.00000 3.77945 R14 2.05144 0.00010 -0.00038 0.00031 -0.00007 2.05138 R15 2.04862 0.00001 0.00019 -0.00001 0.00018 2.04879 R16 2.74875 0.00021 0.00013 0.00022 0.00035 2.74910 R17 4.05128 -0.00001 0.00120 0.00098 0.00218 4.05347 R18 2.68829 0.00025 0.00025 0.00022 0.00047 2.68876 R19 4.56918 -0.00536 0.00000 0.00000 0.00000 4.56918 R20 2.04278 -0.00001 0.00005 -0.00004 0.00001 2.04279 R21 2.04214 -0.00002 -0.00021 0.00006 -0.00016 2.04199 A1 2.10845 0.00001 0.00000 0.00004 0.00003 2.10848 A2 2.12062 -0.00002 0.00003 -0.00009 -0.00006 2.12056 A3 2.05410 0.00000 -0.00002 0.00005 0.00003 2.05413 A4 2.12200 -0.00003 -0.00009 0.00003 -0.00006 2.12194 A5 2.11856 0.00000 0.00003 -0.00010 -0.00007 2.11849 A6 2.04262 0.00003 0.00006 0.00008 0.00013 2.04275 A7 2.05075 0.00003 0.00012 -0.00003 0.00009 2.05084 A8 2.10199 0.00012 -0.00006 0.00003 -0.00003 2.10196 A9 2.12405 -0.00016 -0.00008 0.00002 -0.00005 2.12400 A10 2.06413 0.00003 0.00000 -0.00003 -0.00003 2.06410 A11 2.10823 -0.00032 0.00011 -0.00018 -0.00007 2.10816 A12 2.10313 0.00027 -0.00015 0.00024 0.00009 2.10322 A13 2.12330 -0.00007 -0.00010 -0.00004 -0.00013 2.12317 A14 2.04345 0.00003 0.00005 -0.00001 0.00004 2.04349 A15 2.11636 0.00004 0.00005 0.00005 0.00010 2.11646 A16 2.09708 0.00002 0.00006 0.00004 0.00010 2.09718 A17 2.05894 -0.00001 -0.00005 0.00001 -0.00004 2.05889 A18 2.12715 -0.00001 -0.00001 -0.00005 -0.00006 2.12709 A19 2.15451 -0.00005 0.00035 -0.00009 0.00027 2.15478 A20 2.12774 0.00008 0.00020 -0.00011 0.00009 2.12783 A21 1.98326 -0.00003 -0.00064 0.00020 -0.00044 1.98282 A22 2.00142 -0.00040 0.00009 -0.00002 0.00007 2.00149 A23 2.29262 -0.00015 -0.00080 -0.00064 -0.00144 2.29118 A24 1.17965 0.00023 -0.00049 -0.00044 -0.00092 1.17873 A25 2.15172 -0.00003 -0.00021 -0.00008 -0.00029 2.15143 A26 2.12268 -0.00002 -0.00002 -0.00012 -0.00014 2.12255 A27 1.96559 0.00004 0.00019 0.00011 0.00029 1.96588 D1 0.01521 0.00002 0.00007 -0.00021 -0.00014 0.01508 D2 -3.13030 0.00004 0.00002 -0.00008 -0.00006 -3.13036 D3 -3.13157 -0.00001 0.00003 -0.00011 -0.00008 -3.13165 D4 0.00611 0.00001 -0.00002 0.00002 -0.00001 0.00610 D5 -0.00332 -0.00002 -0.00005 0.00001 -0.00004 -0.00337 D6 3.13164 -0.00002 -0.00009 0.00008 -0.00001 3.13163 D7 -3.13992 0.00001 -0.00001 -0.00009 -0.00009 -3.14001 D8 -0.00495 0.00001 -0.00005 -0.00001 -0.00006 -0.00502 D9 0.00141 0.00001 -0.00004 0.00025 0.00021 0.00162 D10 -3.02093 0.00008 0.00007 0.00009 0.00016 -3.02077 D11 -3.13643 -0.00001 0.00001 0.00013 0.00014 -3.13629 D12 0.12442 0.00006 0.00012 -0.00003 0.00009 0.12450 D13 -0.02851 -0.00005 -0.00001 -0.00010 -0.00012 -0.02862 D14 -3.03771 -0.00001 0.00032 -0.00040 -0.00007 -3.03778 D15 2.99223 -0.00010 -0.00012 0.00006 -0.00006 2.99217 D16 -0.01697 -0.00006 0.00021 -0.00023 -0.00002 -0.01699 D17 -2.82217 -0.00002 0.00006 -0.00005 0.00001 -2.82216 D18 -0.01525 -0.00005 -0.00004 -0.00040 -0.00045 -0.01570 D19 0.44378 0.00004 0.00016 -0.00021 -0.00005 0.44372 D20 -3.03249 0.00001 0.00006 -0.00057 -0.00051 -3.03301 D21 0.04131 0.00005 0.00003 -0.00009 -0.00006 0.04125 D22 -3.11311 0.00004 -0.00003 -0.00005 -0.00008 -3.11319 D23 3.05092 -0.00003 -0.00028 0.00017 -0.00011 3.05080 D24 -0.10351 -0.00005 -0.00034 0.00021 -0.00013 -0.10364 D25 -0.44362 -0.00023 -0.00095 -0.00015 -0.00109 -0.44471 D26 2.91178 -0.00024 -0.00038 -0.00017 -0.00055 2.91122 D27 2.83332 -0.00017 -0.00062 -0.00042 -0.00104 2.83228 D28 -0.09447 -0.00018 -0.00005 -0.00045 -0.00050 -0.09497 D29 -0.02550 -0.00002 0.00000 0.00014 0.00014 -0.02536 D30 3.12298 -0.00002 0.00004 0.00007 0.00011 3.12309 D31 3.12946 0.00000 0.00006 0.00010 0.00016 3.12961 D32 -0.00524 0.00000 0.00010 0.00002 0.00012 -0.00512 D33 1.67784 -0.00045 0.00037 0.00007 0.00044 1.67829 D34 -1.66164 -0.00043 -0.00007 0.00006 -0.00001 -1.66165 D35 2.33915 0.00009 0.00134 -0.00006 0.00128 2.34043 D36 -1.98263 0.00017 -0.00031 -0.00017 -0.00049 -1.98311 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002486 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.652733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146332 -0.776534 -0.080938 2 6 0 0.203790 -0.773574 0.027138 3 6 0 0.957457 0.470257 0.165454 4 6 0 0.202060 1.716108 0.185414 5 6 0 -1.244601 1.648102 0.030603 6 6 0 -1.892651 0.463596 -0.081560 7 1 0 -1.708084 -1.705842 -0.174885 8 1 0 0.775539 -1.700635 0.018216 9 6 0 0.847325 2.930611 0.190299 10 1 0 -1.787785 2.593405 0.021043 11 1 0 -2.974153 0.407856 -0.180285 12 8 0 1.813135 2.791440 -1.555508 13 16 0 2.438028 1.561875 -2.018117 14 8 0 2.005773 0.585476 -2.958460 15 1 0 1.854175 3.071892 0.570685 16 1 0 0.322863 3.859093 -0.005385 17 6 0 2.329725 0.459290 0.131031 18 1 0 2.938767 1.270521 0.504561 19 1 0 2.886116 -0.459929 0.016570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354444 0.000000 3 C 2.457870 1.460911 0.000000 4 C 2.846466 2.494708 1.457109 0.000000 5 C 2.429188 2.821766 2.500912 1.456509 0.000000 6 C 1.447381 2.436692 2.860800 2.455173 1.354845 7 H 1.089957 2.136633 3.457795 3.935506 3.392047 8 H 2.134803 1.089229 2.183471 3.468568 3.910902 9 C 4.217957 3.763210 2.462943 1.375285 2.458961 10 H 3.431960 3.911900 3.473467 2.180861 1.090293 11 H 2.180270 3.396781 3.947276 3.454503 2.138699 12 O 4.864488 4.219489 3.013600 2.604363 3.629424 13 S 4.697708 3.824815 2.855119 3.143069 4.215025 14 O 4.480065 3.742721 3.297133 3.796795 4.541872 15 H 4.923214 4.219813 2.781514 2.171651 3.452720 16 H 4.863463 4.634311 3.451971 2.154851 2.710483 17 C 3.695290 2.459746 1.372743 2.471741 3.768177 18 H 4.606656 3.447660 2.163563 2.791051 4.227028 19 H 4.046033 2.700622 2.146424 3.459451 4.637544 6 7 8 9 10 6 C 0.000000 7 H 2.179274 0.000000 8 H 3.437017 2.491124 0.000000 9 C 3.696964 5.306616 4.634998 0.000000 10 H 2.134857 4.304447 5.000942 2.661985 0.000000 11 H 1.087428 2.463875 4.306429 4.594053 2.494920 12 O 4.617816 5.876278 4.871545 2.000000 3.935906 13 S 4.869419 5.591576 4.189808 3.046453 4.804136 14 O 4.846558 5.176019 3.949732 4.093452 5.224970 15 H 4.611652 6.006023 4.923991 1.085542 3.714153 16 H 4.055083 5.926379 5.578176 1.084173 2.461199 17 C 4.227726 4.591872 2.663362 2.882438 4.639012 18 H 4.933281 5.560001 3.707270 2.688641 4.931948 19 H 4.868176 4.763993 2.448242 3.960128 5.582851 11 12 13 14 15 11 H 0.000000 12 O 5.521851 0.000000 13 S 5.831045 1.454760 0.000000 14 O 5.705215 2.621385 1.422829 0.000000 15 H 5.565411 2.145002 3.053348 4.319735 0.000000 16 H 4.776184 2.400765 3.715134 4.719047 1.815616 17 C 5.313255 2.924072 2.417904 3.108991 2.691678 18 H 6.014634 2.797164 2.588345 3.651339 2.103723 19 H 5.927441 3.767508 2.903175 3.273939 3.720982 16 17 18 19 16 H 0.000000 17 C 3.950286 0.000000 18 H 3.715334 1.080996 0.000000 19 H 5.022420 1.080573 1.798712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559169 -1.102385 -0.270971 2 6 0 -1.499641 -1.390043 0.522233 3 6 0 -0.521500 -0.369848 0.891966 4 6 0 -0.726928 0.977502 0.376588 5 6 0 -1.866363 1.214711 -0.499105 6 6 0 -2.749644 0.231943 -0.798418 7 1 0 -3.293183 -1.862400 -0.538561 8 1 0 -1.341584 -2.393320 0.915772 9 6 0 0.213509 1.960106 0.580249 10 1 0 -1.986287 2.223294 -0.895486 11 1 0 -3.610942 0.409274 -1.438121 12 8 0 1.760185 1.132444 -0.380361 13 16 0 2.067212 -0.287782 -0.309507 14 8 0 1.811956 -1.349876 -1.221233 15 1 0 0.913349 1.956006 1.410072 16 1 0 0.188660 2.898531 0.037873 17 6 0 0.616873 -0.714046 1.577574 18 1 0 1.221216 -0.000332 2.119730 19 1 0 0.813433 -1.734731 1.872877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500175 0.8057015 0.6940163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0792254262 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000056 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484599034678E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9999 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 -0.000028993 -0.000001977 0.000003409 2 6 0.000025935 -0.000003476 -0.000003592 3 6 0.000043721 0.000012217 -0.000000072 4 6 -0.000049244 0.000081900 0.000004011 5 6 0.000023789 0.000001868 0.000003785 6 6 0.000004926 -0.000003121 -0.000002436 7 1 -0.000003360 -0.000005601 -0.000004704 8 1 0.000002005 -0.000000126 -0.000000657 9 6 -0.000322050 -0.000028628 0.000433879 10 1 0.000010314 -0.000000213 0.000004180 11 1 -0.000007937 0.000002262 0.000001523 12 8 0.000209525 0.000055723 -0.000463054 13 16 -0.000181162 -0.002607058 0.005016111 14 8 -0.000027281 -0.000035400 -0.000064872 15 1 0.000071945 0.000003947 0.000037002 16 1 -0.000005798 -0.000035483 -0.000002657 17 6 0.000247320 0.002585420 -0.004965460 18 1 -0.000014754 -0.000003788 0.000001019 19 1 0.000001100 -0.000018465 0.000002585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016111 RMS 0.001059417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005405059 RMS 0.000602851 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -4.73D-07 DEPred=-3.65D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.80D-03 DXMaxT set to 9.58D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.01295 0.01546 0.01890 0.01987 0.02033 Eigenvalues --- 0.02138 0.02153 0.02213 0.02242 0.02324 Eigenvalues --- 0.02367 0.02959 0.03266 0.04276 0.05120 Eigenvalues --- 0.08718 0.10438 0.13616 0.15590 0.16003 Eigenvalues --- 0.16005 0.16020 0.16072 0.16401 0.17194 Eigenvalues --- 0.21985 0.22061 0.22646 0.24516 0.27339 Eigenvalues --- 0.33571 0.33642 0.33665 0.33729 0.36972 Eigenvalues --- 0.37162 0.37256 0.38343 0.38941 0.40081 Eigenvalues --- 0.41525 0.42792 0.47231 0.48677 0.52532 Eigenvalues --- 0.71818 0.74947 0.80015 0.972551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.03090140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16330 -0.09810 -0.16210 0.09906 -0.00216 Iteration 1 RMS(Cart)= 0.00020736 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 0.00005 -0.00001 0.00006 0.00005 2.55958 R2 2.73515 0.00003 -0.00001 0.00001 0.00000 2.73516 R3 2.05972 0.00001 0.00000 0.00002 0.00002 2.05974 R4 2.76072 0.00000 0.00001 -0.00001 0.00000 2.76072 R5 2.05834 0.00000 -0.00001 0.00000 -0.00001 2.05834 R6 2.75354 -0.00010 -0.00004 0.00002 -0.00001 2.75352 R7 2.59411 -0.00001 -0.00002 -0.00001 -0.00003 2.59408 R8 2.75240 -0.00005 0.00001 -0.00007 -0.00006 2.75235 R9 2.59891 -0.00017 -0.00003 -0.00009 -0.00012 2.59879 R10 2.56029 0.00002 -0.00001 0.00002 0.00001 2.56029 R11 2.06036 -0.00001 -0.00003 0.00000 -0.00003 2.06033 R12 2.05494 0.00001 0.00001 0.00002 0.00003 2.05497 R13 3.77945 0.00044 0.00000 0.00000 0.00000 3.77945 R14 2.05138 0.00012 0.00001 0.00015 0.00016 2.05154 R15 2.04879 -0.00003 0.00002 -0.00005 -0.00003 2.04876 R16 2.74910 0.00012 0.00002 0.00013 0.00015 2.74925 R17 4.05347 -0.00006 0.00065 -0.00007 0.00059 4.05405 R18 2.68876 0.00008 0.00008 0.00009 0.00017 2.68893 R19 4.56918 -0.00541 0.00000 0.00000 0.00000 4.56918 R20 2.04279 -0.00001 0.00000 -0.00002 -0.00002 2.04276 R21 2.04199 0.00002 -0.00003 0.00004 0.00001 2.04199 A1 2.10848 0.00000 0.00000 -0.00001 -0.00001 2.10847 A2 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A3 2.05413 0.00000 0.00000 0.00001 0.00001 2.05414 A4 2.12194 -0.00003 -0.00002 0.00000 -0.00002 2.12192 A5 2.11849 0.00002 -0.00001 0.00001 0.00001 2.11850 A6 2.04275 0.00001 0.00003 -0.00002 0.00001 2.04276 A7 2.05084 0.00001 0.00002 -0.00003 -0.00001 2.05083 A8 2.10196 0.00011 0.00001 -0.00001 0.00000 2.10196 A9 2.12400 -0.00013 -0.00002 0.00002 0.00000 2.12400 A10 2.06410 0.00006 0.00001 0.00004 0.00005 2.06415 A11 2.10816 -0.00027 -0.00005 -0.00009 -0.00014 2.10801 A12 2.10322 0.00021 0.00003 0.00005 0.00008 2.10330 A13 2.12317 -0.00003 -0.00003 0.00000 -0.00002 2.12315 A14 2.04349 0.00001 -0.00001 -0.00004 -0.00005 2.04344 A15 2.11646 0.00003 0.00004 0.00003 0.00007 2.11653 A16 2.09718 0.00000 0.00002 -0.00001 0.00001 2.09720 A17 2.05889 0.00000 -0.00001 0.00002 0.00001 2.05890 A18 2.12709 0.00000 -0.00001 -0.00001 -0.00003 2.12707 A19 2.15478 -0.00006 0.00010 -0.00006 0.00004 2.15482 A20 2.12783 0.00005 -0.00002 -0.00012 -0.00015 2.12768 A21 1.98282 0.00001 -0.00008 0.00014 0.00006 1.98288 A22 2.00149 -0.00047 -0.00006 -0.00008 -0.00015 2.00134 A23 2.29118 -0.00004 -0.00016 -0.00029 -0.00045 2.29073 A24 1.17873 0.00023 -0.00028 0.00002 -0.00026 1.17847 A25 2.15143 -0.00001 -0.00010 0.00001 -0.00009 2.15134 A26 2.12255 -0.00001 -0.00006 -0.00001 -0.00007 2.12248 A27 1.96588 0.00001 0.00007 0.00005 0.00012 1.96600 D1 0.01508 0.00002 -0.00002 0.00000 -0.00002 0.01506 D2 -3.13036 0.00004 0.00002 -0.00006 -0.00004 -3.13040 D3 -3.13165 0.00000 -0.00006 0.00001 -0.00005 -3.13170 D4 0.00610 0.00001 -0.00002 -0.00005 -0.00007 0.00603 D5 -0.00337 -0.00001 -0.00004 0.00012 0.00009 -0.00328 D6 3.13163 -0.00002 0.00003 0.00002 0.00005 3.13168 D7 -3.14001 0.00001 0.00000 0.00012 0.00012 -3.13989 D8 -0.00502 0.00001 0.00007 0.00002 0.00009 -0.00493 D9 0.00162 0.00001 0.00007 -0.00018 -0.00011 0.00151 D10 -3.02077 0.00008 -0.00001 -0.00005 -0.00006 -3.02083 D11 -3.13629 -0.00001 0.00003 -0.00012 -0.00009 -3.13638 D12 0.12450 0.00006 -0.00004 0.00001 -0.00004 0.12447 D13 -0.02862 -0.00005 -0.00006 0.00023 0.00017 -0.02845 D14 -3.03778 0.00000 0.00004 0.00027 0.00031 -3.03747 D15 2.99217 -0.00010 0.00002 0.00010 0.00012 2.99229 D16 -0.01699 -0.00005 0.00011 0.00014 0.00026 -0.01673 D17 -2.82216 -0.00003 0.00009 -0.00016 -0.00007 -2.82223 D18 -0.01570 -0.00004 -0.00024 0.00002 -0.00021 -0.01591 D19 0.44372 0.00003 0.00000 -0.00002 -0.00002 0.44371 D20 -3.03301 0.00002 -0.00032 0.00016 -0.00016 -3.03316 D21 0.04125 0.00005 0.00001 -0.00012 -0.00011 0.04114 D22 -3.11319 0.00004 -0.00005 -0.00007 -0.00012 -3.11330 D23 3.05080 -0.00003 -0.00009 -0.00017 -0.00026 3.05054 D24 -0.10364 -0.00005 -0.00015 -0.00012 -0.00027 -0.10391 D25 -0.44471 -0.00021 -0.00035 -0.00011 -0.00047 -0.44518 D26 2.91122 -0.00023 -0.00036 0.00013 -0.00022 2.91100 D27 2.83228 -0.00015 -0.00025 -0.00007 -0.00032 2.83196 D28 -0.09497 -0.00017 -0.00026 0.00018 -0.00008 -0.09505 D29 -0.02536 -0.00002 0.00004 -0.00006 -0.00002 -0.02538 D30 3.12309 -0.00002 -0.00003 0.00004 0.00002 3.12311 D31 3.12961 0.00000 0.00010 -0.00011 -0.00001 3.12960 D32 -0.00512 0.00000 0.00003 -0.00001 0.00002 -0.00509 D33 1.67829 -0.00044 0.00017 0.00016 0.00033 1.67861 D34 -1.66165 -0.00043 0.00017 -0.00010 0.00008 -1.66157 D35 2.34043 0.00004 0.00060 -0.00014 0.00047 2.34090 D36 -1.98311 0.00019 -0.00017 0.00006 -0.00011 -1.98323 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.375111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4571 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.3727 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4565 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3753 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3548 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R13 R(9,12) 2.0 -DE/DX = 0.0004 ! ! R14 R(9,15) 1.0855 -DE/DX = 0.0001 ! ! R15 R(9,16) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4548 -DE/DX = 0.0001 ! ! R17 R(12,15) 2.145 -DE/DX = -0.0001 ! ! R18 R(13,14) 1.4228 -DE/DX = 0.0001 ! ! R19 R(13,17) 2.4179 -DE/DX = -0.0054 ! ! R20 R(17,18) 1.081 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8072 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4991 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6931 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3808 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0409 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5043 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4332 -DE/DX = 0.0001 ! ! A9 A(4,3,17) 121.6963 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2643 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 120.7885 -DE/DX = -0.0003 ! ! A12 A(5,4,9) 120.5057 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6485 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.0831 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2642 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1597 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.9658 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8734 -DE/DX = 0.0 ! ! A19 A(4,9,15) 123.4598 -DE/DX = -0.0001 ! ! A20 A(4,9,16) 121.9156 -DE/DX = 0.0001 ! ! A21 A(15,9,16) 113.6073 -DE/DX = 0.0 ! ! A22 A(13,12,15) 114.6767 -DE/DX = -0.0005 ! ! A23 A(12,13,14) 131.2751 -DE/DX = 0.0 ! ! A24 A(9,15,12) 67.5361 -DE/DX = 0.0002 ! ! A25 A(3,17,18) 123.2679 -DE/DX = 0.0 ! ! A26 A(3,17,19) 121.6129 -DE/DX = 0.0 ! ! A27 A(18,17,19) 112.6369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8639 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3562 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4304 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1929 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.4291 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9095 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.2875 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.093 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.0773 -DE/DX = 0.0001 ! ! D11 D(8,2,3,4) -179.6961 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.1336 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.6399 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -174.052 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.4387 -DE/DX = -0.0001 ! ! D16 D(17,3,4,9) -0.9734 -DE/DX = -0.0001 ! ! D17 D(2,3,17,18) -161.6978 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -0.8996 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 25.4233 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -173.7785 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.3637 -DE/DX = 0.0001 ! ! D22 D(3,4,5,10) -178.3725 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.7982 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -5.9381 -DE/DX = 0.0 ! ! D25 D(3,4,9,15) -25.4802 -DE/DX = -0.0002 ! ! D26 D(3,4,9,16) 166.8009 -DE/DX = -0.0002 ! ! D27 D(5,4,9,15) 162.2777 -DE/DX = -0.0002 ! ! D28 D(5,4,9,16) -5.4412 -DE/DX = -0.0002 ! ! D29 D(4,5,6,1) -1.4532 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 178.9399 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) 179.3137 -DE/DX = 0.0 ! ! D32 D(10,5,6,11) -0.2932 -DE/DX = 0.0 ! ! D33 D(4,9,15,12) 96.1587 -DE/DX = -0.0004 ! ! D34 D(16,9,15,12) -95.2053 -DE/DX = -0.0004 ! ! D35 D(15,12,13,14) 134.0969 -DE/DX = 0.0 ! ! D36 D(13,12,15,9) -113.624 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146332 -0.776534 -0.080938 2 6 0 0.203790 -0.773574 0.027138 3 6 0 0.957457 0.470257 0.165454 4 6 0 0.202060 1.716108 0.185414 5 6 0 -1.244601 1.648102 0.030603 6 6 0 -1.892651 0.463596 -0.081560 7 1 0 -1.708084 -1.705842 -0.174885 8 1 0 0.775539 -1.700635 0.018216 9 6 0 0.847325 2.930611 0.190299 10 1 0 -1.787785 2.593405 0.021043 11 1 0 -2.974153 0.407856 -0.180285 12 8 0 1.813135 2.791440 -1.555508 13 16 0 2.438028 1.561875 -2.018117 14 8 0 2.005773 0.585476 -2.958460 15 1 0 1.854175 3.071892 0.570685 16 1 0 0.322863 3.859093 -0.005385 17 6 0 2.329725 0.459290 0.131031 18 1 0 2.938767 1.270521 0.504561 19 1 0 2.886116 -0.459929 0.016570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354444 0.000000 3 C 2.457870 1.460911 0.000000 4 C 2.846466 2.494708 1.457109 0.000000 5 C 2.429188 2.821766 2.500912 1.456509 0.000000 6 C 1.447381 2.436692 2.860800 2.455173 1.354845 7 H 1.089957 2.136633 3.457795 3.935506 3.392047 8 H 2.134803 1.089229 2.183471 3.468568 3.910902 9 C 4.217957 3.763210 2.462943 1.375285 2.458961 10 H 3.431960 3.911900 3.473467 2.180861 1.090293 11 H 2.180270 3.396781 3.947276 3.454503 2.138699 12 O 4.864488 4.219489 3.013600 2.604363 3.629424 13 S 4.697708 3.824815 2.855119 3.143069 4.215025 14 O 4.480065 3.742721 3.297133 3.796795 4.541872 15 H 4.923214 4.219813 2.781514 2.171651 3.452720 16 H 4.863463 4.634311 3.451971 2.154851 2.710483 17 C 3.695290 2.459746 1.372743 2.471741 3.768177 18 H 4.606656 3.447660 2.163563 2.791051 4.227028 19 H 4.046033 2.700622 2.146424 3.459451 4.637544 6 7 8 9 10 6 C 0.000000 7 H 2.179274 0.000000 8 H 3.437017 2.491124 0.000000 9 C 3.696964 5.306616 4.634998 0.000000 10 H 2.134857 4.304447 5.000942 2.661985 0.000000 11 H 1.087428 2.463875 4.306429 4.594053 2.494920 12 O 4.617816 5.876278 4.871545 2.000000 3.935906 13 S 4.869419 5.591576 4.189808 3.046453 4.804136 14 O 4.846558 5.176019 3.949732 4.093452 5.224970 15 H 4.611652 6.006023 4.923991 1.085542 3.714153 16 H 4.055083 5.926379 5.578176 1.084173 2.461199 17 C 4.227726 4.591872 2.663362 2.882438 4.639012 18 H 4.933281 5.560001 3.707270 2.688641 4.931948 19 H 4.868176 4.763993 2.448242 3.960128 5.582851 11 12 13 14 15 11 H 0.000000 12 O 5.521851 0.000000 13 S 5.831045 1.454760 0.000000 14 O 5.705215 2.621385 1.422829 0.000000 15 H 5.565411 2.145002 3.053348 4.319735 0.000000 16 H 4.776184 2.400765 3.715134 4.719047 1.815616 17 C 5.313255 2.924072 2.417904 3.108991 2.691678 18 H 6.014634 2.797164 2.588345 3.651339 2.103723 19 H 5.927441 3.767508 2.903175 3.273939 3.720982 16 17 18 19 16 H 0.000000 17 C 3.950286 0.000000 18 H 3.715334 1.080996 0.000000 19 H 5.022420 1.080573 1.798712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559169 -1.102385 -0.270971 2 6 0 -1.499641 -1.390043 0.522233 3 6 0 -0.521500 -0.369848 0.891966 4 6 0 -0.726928 0.977502 0.376588 5 6 0 -1.866363 1.214711 -0.499105 6 6 0 -2.749644 0.231943 -0.798418 7 1 0 -3.293183 -1.862400 -0.538561 8 1 0 -1.341584 -2.393320 0.915772 9 6 0 0.213509 1.960106 0.580249 10 1 0 -1.986287 2.223294 -0.895486 11 1 0 -3.610942 0.409274 -1.438121 12 8 0 1.760185 1.132444 -0.380361 13 16 0 2.067212 -0.287782 -0.309507 14 8 0 1.811956 -1.349876 -1.221233 15 1 0 0.913349 1.956006 1.410072 16 1 0 0.188660 2.898531 0.037873 17 6 0 0.616873 -0.714046 1.577574 18 1 0 1.221216 -0.000332 2.119730 19 1 0 0.813433 -1.734731 1.872877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500175 0.8057015 0.6940163 ********************************************************************** 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 -- -1.17002 -1.09779 -1.08507 -1.01310 -0.98655 Alpha occ. eigenvalues -- -0.90029 -0.84382 -0.77101 -0.75013 -0.71334 Alpha occ. eigenvalues -- -0.63084 -0.60865 -0.58871 -0.56834 -0.54614 Alpha occ. eigenvalues -- -0.53600 -0.52436 -0.51744 -0.50953 -0.49406 Alpha occ. eigenvalues -- -0.47807 -0.45325 -0.44450 -0.43166 -0.42757 Alpha occ. eigenvalues -- -0.39664 -0.37469 -0.34326 -0.30770 Alpha virt. eigenvalues -- -0.02974 -0.01444 0.01907 0.03361 0.04589 Alpha virt. eigenvalues -- 0.09498 0.10315 0.14451 0.14633 0.16303 Alpha virt. eigenvalues -- 0.17270 0.18482 0.18950 0.19601 0.20876 Alpha virt. eigenvalues -- 0.21037 0.21269 0.21634 0.21747 0.22590 Alpha virt. eigenvalues -- 0.22822 0.22964 0.23708 0.28010 0.28987 Alpha virt. eigenvalues -- 0.29526 0.30170 0.33153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245211 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169579 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839662 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.074697 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858863 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628340 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.821883 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.604543 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853313 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854170 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.534460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830466 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828520 Mulliken charges: 1 1 C -0.058636 2 C -0.245211 3 C 0.195885 4 C -0.169579 5 C -0.071383 6 C -0.216126 7 H 0.141141 8 H 0.160338 9 C -0.074697 10 H 0.141137 11 H 0.152825 12 O -0.628340 13 S 1.178117 14 O -0.604543 15 H 0.146687 16 H 0.145830 17 C -0.534460 18 H 0.169534 19 H 0.171480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082506 2 C -0.084873 3 C 0.195885 4 C -0.169579 5 C 0.069754 6 C -0.063301 9 C 0.217820 12 O -0.628340 13 S 1.178117 14 O -0.604543 17 C -0.193446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0590 Y= 1.4918 Z= 2.2137 Tot= 2.6701 N-N= 3.410792254262D+02 E-N=-6.107422986721D+02 KE=-3.440082675146D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2||0,1|C,-1.1 463324684,-0.7765337078,-0.0809376514|C,0.2037895209,-0.7735739619,0.0 271384823|C,0.9574570524,0.4702569717,0.1654541188|C,0.2020602344,1.71 61075059,0.1854136402|C,-1.2446006542,1.6481020368,0.0306028792|C,-1.8 926507797,0.4635957497,-0.0815602123|H,-1.7080844989,-1.7058419359,-0. 1748853104|H,0.7755390454,-1.7006349087,0.0182160243|C,0.8473252145,2. 930611281,0.1902993402|H,-1.7877854824,2.5934053657,0.0210431282|H,-2. 9741530502,0.4078562831,-0.1802853187|O,1.8131350525,2.7914396272,-1.5 555078459|S,2.4380275887,1.5618751235,-2.0181171079|O,2.0057734475,0.5 854762775,-2.9584602492|H,1.8541750955,3.0718920745,0.5706853208|H,0.3 228625729,3.8590926855,-0.0053854964|C,2.3297245628,0.4592904774,0.131 0312924|H,2.938767052,1.2705205094,0.5045609714|H,2.8861159442,-0.4599 289947,0.0165696847||Version=EM64W-G09RevD.01|State=1-A|HF=-0.004846|R MSD=7.538e-009|RMSF=1.059e-003|Dipole=0.3330342,0.4583953,0.8846021|PG =C01 [X(C8H8O2S1)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:57:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" --------------------------------------------------- exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1463324684,-0.7765337078,-0.0809376514 C,0,0.2037895209,-0.7735739619,0.0271384823 C,0,0.9574570524,0.4702569717,0.1654541188 C,0,0.2020602344,1.7161075059,0.1854136402 C,0,-1.2446006542,1.6481020368,0.0306028792 C,0,-1.8926507797,0.4635957497,-0.0815602123 H,0,-1.7080844989,-1.7058419359,-0.1748853104 H,0,0.7755390454,-1.7006349087,0.0182160243 C,0,0.8473252145,2.930611281,0.1902993402 H,0,-1.7877854824,2.5934053657,0.0210431282 H,0,-2.9741530502,0.4078562831,-0.1802853187 O,0,1.8131350525,2.7914396272,-1.5555078459 S,0,2.4380275887,1.5618751235,-2.0181171079 O,0,2.0057734475,0.5854762775,-2.9584602492 H,0,1.8541750955,3.0718920745,0.5706853208 H,0,0.3228625729,3.8590926855,-0.0053854964 C,0,2.3297245628,0.4592904774,0.1310312924 H,0,2.938767052,1.2705205094,0.5045609714 H,0,2.8861159442,-0.4599289947,0.0165696847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4571 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3727 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4565 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3753 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.0 frozen, calculate D2E/DX2 analyt! ! R14 R(9,15) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4548 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.145 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4228 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4179 frozen, calculate D2E/DX2 analyt! ! R20 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8072 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4991 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6931 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0409 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5043 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4332 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6963 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2643 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.7885 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5057 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6485 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.0831 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2642 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1597 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.9658 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8734 calculate D2E/DX2 analytically ! ! A19 A(4,9,15) 123.4598 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 121.9156 calculate D2E/DX2 analytically ! ! A21 A(15,9,16) 113.6073 calculate D2E/DX2 analytically ! ! A22 A(13,12,15) 114.6767 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 131.2751 calculate D2E/DX2 analytically ! ! A24 A(9,15,12) 67.5361 calculate D2E/DX2 analytically ! ! A25 A(3,17,18) 123.2679 calculate D2E/DX2 analytically ! ! A26 A(3,17,19) 121.6129 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 112.6369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8639 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3562 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4304 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3495 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1929 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.4291 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9095 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.2875 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.093 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.0773 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6961 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.1336 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6399 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -174.052 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.4387 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) -0.9734 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -161.6978 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.8996 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 25.4233 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.7785 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3637 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.3725 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 174.7982 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -5.9381 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,15) -25.4802 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,16) 166.8009 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,15) 162.2777 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,16) -5.4412 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.4532 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 178.9399 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,1) 179.3137 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,11) -0.2932 calculate D2E/DX2 analytically ! ! D33 D(4,9,15,12) 96.1587 calculate D2E/DX2 analytically ! ! D34 D(16,9,15,12) -95.2053 calculate D2E/DX2 analytically ! ! D35 D(15,12,13,14) 134.0969 calculate D2E/DX2 analytically ! ! D36 D(13,12,15,9) -113.624 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 -1.146332 -0.776534 -0.080938 2 6 0 0.203790 -0.773574 0.027138 3 6 0 0.957457 0.470257 0.165454 4 6 0 0.202060 1.716108 0.185414 5 6 0 -1.244601 1.648102 0.030603 6 6 0 -1.892651 0.463596 -0.081560 7 1 0 -1.708084 -1.705842 -0.174885 8 1 0 0.775539 -1.700635 0.018216 9 6 0 0.847325 2.930611 0.190299 10 1 0 -1.787785 2.593405 0.021043 11 1 0 -2.974153 0.407856 -0.180285 12 8 0 1.813135 2.791440 -1.555508 13 16 0 2.438028 1.561875 -2.018117 14 8 0 2.005773 0.585476 -2.958460 15 1 0 1.854175 3.071892 0.570685 16 1 0 0.322863 3.859093 -0.005385 17 6 0 2.329725 0.459290 0.131031 18 1 0 2.938767 1.270521 0.504561 19 1 0 2.886116 -0.459929 0.016570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354444 0.000000 3 C 2.457870 1.460911 0.000000 4 C 2.846466 2.494708 1.457109 0.000000 5 C 2.429188 2.821766 2.500912 1.456509 0.000000 6 C 1.447381 2.436692 2.860800 2.455173 1.354845 7 H 1.089957 2.136633 3.457795 3.935506 3.392047 8 H 2.134803 1.089229 2.183471 3.468568 3.910902 9 C 4.217957 3.763210 2.462943 1.375285 2.458961 10 H 3.431960 3.911900 3.473467 2.180861 1.090293 11 H 2.180270 3.396781 3.947276 3.454503 2.138699 12 O 4.864488 4.219489 3.013600 2.604363 3.629424 13 S 4.697708 3.824815 2.855119 3.143069 4.215025 14 O 4.480065 3.742721 3.297133 3.796795 4.541872 15 H 4.923214 4.219813 2.781514 2.171651 3.452720 16 H 4.863463 4.634311 3.451971 2.154851 2.710483 17 C 3.695290 2.459746 1.372743 2.471741 3.768177 18 H 4.606656 3.447660 2.163563 2.791051 4.227028 19 H 4.046033 2.700622 2.146424 3.459451 4.637544 6 7 8 9 10 6 C 0.000000 7 H 2.179274 0.000000 8 H 3.437017 2.491124 0.000000 9 C 3.696964 5.306616 4.634998 0.000000 10 H 2.134857 4.304447 5.000942 2.661985 0.000000 11 H 1.087428 2.463875 4.306429 4.594053 2.494920 12 O 4.617816 5.876278 4.871545 2.000000 3.935906 13 S 4.869419 5.591576 4.189808 3.046453 4.804136 14 O 4.846558 5.176019 3.949732 4.093452 5.224970 15 H 4.611652 6.006023 4.923991 1.085542 3.714153 16 H 4.055083 5.926379 5.578176 1.084173 2.461199 17 C 4.227726 4.591872 2.663362 2.882438 4.639012 18 H 4.933281 5.560001 3.707270 2.688641 4.931948 19 H 4.868176 4.763993 2.448242 3.960128 5.582851 11 12 13 14 15 11 H 0.000000 12 O 5.521851 0.000000 13 S 5.831045 1.454760 0.000000 14 O 5.705215 2.621385 1.422829 0.000000 15 H 5.565411 2.145002 3.053348 4.319735 0.000000 16 H 4.776184 2.400765 3.715134 4.719047 1.815616 17 C 5.313255 2.924072 2.417904 3.108991 2.691678 18 H 6.014634 2.797164 2.588345 3.651339 2.103723 19 H 5.927441 3.767508 2.903175 3.273939 3.720982 16 17 18 19 16 H 0.000000 17 C 3.950286 0.000000 18 H 3.715334 1.080996 0.000000 19 H 5.022420 1.080573 1.798712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559169 -1.102385 -0.270971 2 6 0 -1.499641 -1.390043 0.522233 3 6 0 -0.521500 -0.369848 0.891966 4 6 0 -0.726928 0.977502 0.376588 5 6 0 -1.866363 1.214711 -0.499105 6 6 0 -2.749644 0.231943 -0.798418 7 1 0 -3.293183 -1.862400 -0.538561 8 1 0 -1.341584 -2.393320 0.915772 9 6 0 0.213509 1.960106 0.580249 10 1 0 -1.986287 2.223294 -0.895486 11 1 0 -3.610942 0.409274 -1.438121 12 8 0 1.760185 1.132444 -0.380361 13 16 0 2.067212 -0.287782 -0.309507 14 8 0 1.811956 -1.349876 -1.221233 15 1 0 0.913349 1.956006 1.410072 16 1 0 0.188660 2.898531 0.037873 17 6 0 0.616873 -0.714046 1.577574 18 1 0 1.221216 -0.000332 2.119730 19 1 0 0.813433 -1.734731 1.872877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500175 0.8057015 0.6940163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0792254262 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\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484599034581E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 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=2.99D-01 Max=4.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.63D-02 Max=8.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.99D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.52D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.55D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.32D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.54D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.23D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.40D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.36D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.31D-07 Max=8.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.26D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.16 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 -- -1.17002 -1.09779 -1.08507 -1.01310 -0.98655 Alpha occ. eigenvalues -- -0.90029 -0.84382 -0.77101 -0.75013 -0.71334 Alpha occ. eigenvalues -- -0.63084 -0.60865 -0.58871 -0.56834 -0.54614 Alpha occ. eigenvalues -- -0.53600 -0.52436 -0.51744 -0.50953 -0.49406 Alpha occ. eigenvalues -- -0.47807 -0.45325 -0.44450 -0.43166 -0.42757 Alpha occ. eigenvalues -- -0.39664 -0.37469 -0.34326 -0.30770 Alpha virt. eigenvalues -- -0.02974 -0.01444 0.01907 0.03361 0.04589 Alpha virt. eigenvalues -- 0.09498 0.10315 0.14451 0.14633 0.16303 Alpha virt. eigenvalues -- 0.17270 0.18482 0.18950 0.19601 0.20876 Alpha virt. eigenvalues -- 0.21037 0.21269 0.21634 0.21747 0.22590 Alpha virt. eigenvalues -- 0.22822 0.22964 0.23708 0.28010 0.28987 Alpha virt. eigenvalues -- 0.29526 0.30170 0.33153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245211 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169579 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839662 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.074697 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858863 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628340 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.821883 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.604543 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853313 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854170 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.534460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830466 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828520 Mulliken charges: 1 1 C -0.058636 2 C -0.245211 3 C 0.195885 4 C -0.169579 5 C -0.071383 6 C -0.216126 7 H 0.141141 8 H 0.160338 9 C -0.074697 10 H 0.141137 11 H 0.152825 12 O -0.628340 13 S 1.178117 14 O -0.604543 15 H 0.146687 16 H 0.145830 17 C -0.534460 18 H 0.169534 19 H 0.171480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082506 2 C -0.084873 3 C 0.195885 4 C -0.169579 5 C 0.069754 6 C -0.063301 9 C 0.217820 12 O -0.628340 13 S 1.178117 14 O -0.604543 17 C -0.193446 APT charges: 1 1 C 0.094789 2 C -0.374498 3 C 0.425334 4 C -0.443364 5 C 0.029777 6 C -0.410740 7 H 0.170057 8 H 0.180744 9 C 0.118181 10 H 0.157192 11 H 0.194367 12 O -0.563988 13 S 1.111697 14 O -0.587121 15 H 0.125410 16 H 0.181051 17 C -0.811125 18 H 0.182034 19 H 0.220166 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264846 2 C -0.193754 3 C 0.425334 4 C -0.443364 5 C 0.186970 6 C -0.216373 9 C 0.424641 12 O -0.563988 13 S 1.111697 14 O -0.587121 17 C -0.408925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0590 Y= 1.4918 Z= 2.2137 Tot= 2.6701 N-N= 3.410792254262D+02 E-N=-6.107422986959D+02 KE=-3.440082674853D+01 Exact polarizability: 130.321 2.266 123.785 17.302 -3.497 64.359 Approx polarizability: 99.637 4.543 122.334 18.575 2.254 54.295 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 --- -399.5722 -3.8676 -0.0448 -0.0112 0.1588 16.1144 Low frequencies --- 20.6032 64.6838 82.4702 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.5240085 14.9382437 44.3531621 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 -- -399.5721 64.5632 82.4237 Red. masses -- 7.9966 7.7927 5.1687 Frc consts -- 0.7522 0.0191 0.0207 IR Inten -- 30.0149 1.7086 0.1654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.13 -0.07 -0.01 -0.21 0.04 0.19 2 6 0.02 0.02 0.02 0.04 0.00 0.13 -0.20 0.02 0.18 3 6 0.00 0.02 -0.07 0.03 0.02 0.10 -0.06 -0.04 0.00 4 6 0.02 -0.08 -0.05 0.06 -0.01 0.01 0.01 -0.06 -0.08 5 6 0.04 0.00 0.03 0.16 -0.09 -0.14 0.07 -0.07 -0.16 6 6 0.00 -0.01 0.02 0.21 -0.12 -0.18 -0.04 -0.02 -0.02 7 1 0.00 0.01 0.02 0.15 -0.08 -0.01 -0.33 0.10 0.36 8 1 0.01 0.03 0.01 -0.03 0.04 0.27 -0.31 0.06 0.33 9 6 0.36 -0.18 -0.25 0.02 0.02 0.06 0.00 -0.06 -0.03 10 1 0.03 0.00 0.04 0.21 -0.12 -0.24 0.20 -0.12 -0.32 11 1 0.00 0.03 0.03 0.30 -0.18 -0.32 -0.01 -0.02 -0.07 12 8 -0.31 0.12 0.17 0.08 0.03 0.15 0.08 0.03 0.12 13 16 -0.09 0.00 0.13 -0.10 -0.02 -0.03 0.08 0.02 -0.01 14 8 -0.03 0.04 0.02 -0.44 0.16 -0.15 0.17 0.14 -0.17 15 1 -0.09 0.04 0.14 -0.04 0.05 0.11 -0.09 -0.04 0.05 16 1 0.37 -0.22 -0.35 0.04 0.01 0.04 0.04 -0.07 -0.05 17 6 0.23 0.01 -0.27 0.03 0.04 0.11 -0.05 -0.08 -0.04 18 1 -0.05 -0.01 0.08 0.07 0.06 0.04 0.01 -0.10 -0.09 19 1 0.19 0.00 -0.27 0.02 0.06 0.16 -0.09 -0.08 -0.02 4 5 6 A A A Frequencies -- 121.0701 170.5806 212.1919 Red. masses -- 6.7794 8.8802 4.6382 Frc consts -- 0.0585 0.1522 0.1230 IR Inten -- 3.4308 1.9499 29.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.04 0.14 -0.04 -0.08 0.01 -0.02 -0.07 2 6 -0.09 0.03 0.15 0.08 0.07 0.05 0.00 -0.06 -0.07 3 6 -0.04 -0.02 0.14 -0.03 0.14 0.10 -0.05 -0.05 0.08 4 6 0.02 -0.01 0.14 -0.08 0.11 0.06 0.08 -0.08 -0.04 5 6 0.16 0.01 -0.02 -0.11 0.05 0.09 0.03 -0.01 0.05 6 6 0.20 0.01 -0.17 0.02 -0.04 -0.02 -0.04 0.04 0.09 7 1 0.03 0.07 -0.08 0.27 -0.12 -0.20 0.06 -0.02 -0.18 8 1 -0.24 0.06 0.28 0.12 0.08 0.08 0.03 -0.09 -0.17 9 6 0.06 -0.04 0.17 -0.03 0.11 -0.08 0.19 -0.14 -0.18 10 1 0.24 0.00 -0.06 -0.24 0.07 0.18 0.03 0.01 0.11 11 1 0.34 0.00 -0.36 0.02 -0.10 -0.03 -0.12 0.11 0.22 12 8 -0.29 0.02 -0.18 -0.07 -0.16 0.16 0.00 0.05 -0.07 13 16 -0.10 0.07 -0.11 -0.11 -0.19 0.03 0.00 0.06 -0.02 14 8 0.20 -0.11 0.04 0.30 0.07 -0.38 0.00 0.10 -0.05 15 1 0.05 -0.09 0.17 -0.03 0.19 -0.08 0.11 -0.05 -0.11 16 1 0.06 -0.01 0.23 0.00 0.04 -0.20 0.21 -0.18 -0.27 17 6 -0.02 -0.08 0.08 -0.02 0.17 0.10 -0.21 -0.02 0.33 18 1 0.07 -0.12 0.03 0.00 0.21 0.04 -0.17 0.02 0.22 19 1 -0.04 -0.09 0.03 -0.04 0.20 0.20 -0.26 0.02 0.45 7 8 9 A A A Frequencies -- 244.8178 288.8931 301.1050 Red. masses -- 4.0602 12.6090 9.5828 Frc consts -- 0.1434 0.6200 0.5119 IR Inten -- 3.3254 92.4649 30.4388 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.03 -0.03 -0.05 0.03 -0.06 -0.04 2 6 -0.15 0.04 0.16 0.00 0.01 0.01 -0.05 -0.01 0.07 3 6 -0.10 0.02 0.10 -0.05 0.05 0.02 0.00 -0.01 0.01 4 6 -0.09 0.02 0.10 -0.03 0.01 -0.06 0.07 0.00 0.01 5 6 -0.14 0.04 0.17 -0.05 0.00 0.00 -0.02 -0.02 0.10 6 6 0.04 -0.04 -0.11 -0.05 -0.01 0.03 0.05 -0.04 0.00 7 1 0.15 -0.09 -0.29 0.10 -0.07 -0.13 0.06 -0.07 -0.09 8 1 -0.28 0.10 0.34 0.03 0.02 0.01 -0.11 0.03 0.19 9 6 0.04 -0.05 -0.11 0.07 -0.05 -0.03 0.04 0.05 -0.13 10 1 -0.28 0.10 0.38 -0.12 0.01 0.05 -0.13 0.02 0.22 11 1 0.12 -0.06 -0.23 -0.11 -0.01 0.11 0.05 -0.03 0.00 12 8 0.06 0.00 -0.04 0.03 0.08 0.56 0.43 0.18 -0.03 13 16 0.14 0.01 -0.01 0.02 0.08 -0.36 -0.34 0.05 0.03 14 8 -0.07 0.03 0.02 0.04 -0.32 0.17 0.16 -0.06 0.06 15 1 0.08 0.00 -0.14 -0.22 0.02 0.23 0.15 0.15 -0.22 16 1 0.06 -0.11 -0.22 0.21 -0.09 -0.10 -0.06 0.01 -0.20 17 6 0.00 -0.03 -0.09 -0.06 0.12 0.06 0.01 -0.18 -0.11 18 1 0.05 -0.07 -0.09 0.05 0.19 -0.16 0.07 -0.32 0.01 19 1 0.02 -0.05 -0.17 -0.03 0.16 0.17 -0.04 -0.25 -0.30 10 11 12 A A A Frequencies -- 351.8053 421.1681 437.4696 Red. masses -- 2.7476 2.6729 2.5409 Frc consts -- 0.2004 0.2794 0.2865 IR Inten -- 15.1048 3.8458 6.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.06 -0.10 -0.01 -0.10 -0.01 0.15 2 6 0.04 0.03 -0.01 0.03 0.06 0.05 0.09 -0.02 -0.12 3 6 0.06 0.01 0.04 -0.05 0.16 -0.03 -0.01 0.05 -0.06 4 6 0.04 0.01 0.03 0.01 0.14 -0.09 -0.06 0.10 0.09 5 6 0.05 -0.01 0.00 -0.03 -0.01 -0.08 -0.07 0.01 0.07 6 6 0.02 0.02 0.01 -0.04 -0.08 0.09 0.09 -0.09 -0.11 7 1 0.02 0.02 0.03 0.19 -0.19 -0.11 -0.30 0.07 0.48 8 1 0.04 0.01 -0.05 0.13 0.10 0.12 0.22 -0.04 -0.21 9 6 -0.09 0.17 -0.16 0.11 0.01 0.09 0.09 -0.01 -0.02 10 1 0.07 -0.02 -0.03 -0.12 -0.05 -0.16 -0.12 0.00 0.06 11 1 0.02 0.03 0.02 -0.15 -0.10 0.22 0.31 -0.19 -0.43 12 8 -0.10 -0.03 0.07 -0.02 -0.01 -0.02 0.02 0.01 0.01 13 16 0.03 0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.01 14 8 -0.02 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.05 0.46 -0.20 0.03 -0.24 0.18 0.12 -0.06 -0.04 16 1 -0.26 0.05 -0.37 0.31 0.10 0.25 0.16 -0.02 -0.04 17 6 -0.02 -0.23 0.03 -0.12 -0.11 -0.05 -0.08 -0.01 0.02 18 1 0.11 -0.43 0.12 0.05 -0.35 0.06 -0.12 -0.08 0.14 19 1 -0.18 -0.32 -0.15 -0.35 -0.21 -0.21 -0.11 -0.05 -0.08 13 14 15 A A A Frequencies -- 449.3324 493.2013 558.8152 Red. masses -- 2.8792 4.8769 6.7580 Frc consts -- 0.3425 0.6989 1.2434 IR Inten -- 10.0545 1.2547 1.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.10 0.17 0.05 -0.23 -0.07 -0.15 2 6 0.02 -0.02 -0.08 0.14 0.15 0.01 -0.10 0.31 -0.14 3 6 -0.15 0.05 0.20 0.14 0.04 0.14 0.15 0.06 0.05 4 6 -0.11 0.05 0.20 -0.17 -0.08 -0.05 0.15 0.03 0.07 5 6 0.10 -0.06 -0.10 -0.16 0.03 -0.11 0.01 -0.34 0.11 6 6 -0.05 0.02 0.07 -0.16 0.05 -0.14 -0.23 -0.10 -0.12 7 1 0.08 -0.05 -0.18 0.17 0.05 0.16 -0.10 -0.23 -0.01 8 1 0.23 -0.12 -0.40 0.10 0.09 -0.11 -0.12 0.31 -0.08 9 6 0.01 -0.02 -0.02 -0.07 -0.22 -0.01 0.11 0.11 0.08 10 1 0.35 -0.17 -0.46 -0.04 0.05 -0.09 0.00 -0.31 0.12 11 1 -0.04 0.04 0.07 -0.16 -0.11 -0.18 -0.16 0.15 -0.12 12 8 0.06 0.01 -0.03 0.05 0.02 -0.01 0.00 0.01 -0.01 13 16 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 14 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.01 0.10 0.00 -0.14 -0.39 0.06 0.13 0.12 0.07 16 1 0.11 -0.14 -0.24 0.12 -0.17 0.07 0.06 0.12 0.11 17 6 0.02 0.04 -0.08 0.13 -0.12 0.12 0.13 0.02 0.10 18 1 -0.01 0.01 -0.01 0.25 -0.31 0.22 0.13 0.02 0.10 19 1 0.16 0.00 -0.28 -0.01 -0.20 -0.05 0.11 0.03 0.14 16 17 18 A A A Frequencies -- 703.6424 717.5367 749.1359 Red. masses -- 1.4578 1.7051 1.1027 Frc consts -- 0.4252 0.5172 0.3646 IR Inten -- 0.9282 25.0733 9.0900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.02 -0.01 -0.02 0.00 -0.01 -0.01 2 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.02 3 6 -0.07 0.02 0.12 0.08 -0.03 -0.13 0.02 0.00 -0.03 4 6 0.07 -0.03 -0.09 -0.09 0.05 0.14 -0.02 0.01 0.03 5 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 6 6 0.02 -0.01 -0.02 -0.03 0.01 0.04 0.01 -0.01 -0.01 7 1 0.04 -0.02 -0.08 0.10 -0.04 -0.12 -0.08 0.03 0.12 8 1 0.24 -0.12 -0.39 -0.07 0.04 0.12 -0.06 0.03 0.10 9 6 0.00 0.01 0.00 0.03 -0.03 -0.04 -0.02 0.01 0.05 10 1 -0.07 0.03 0.10 0.22 -0.10 -0.35 -0.08 0.04 0.13 11 1 0.11 -0.04 -0.15 0.05 -0.04 -0.08 -0.08 0.04 0.13 12 8 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.03 13 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.01 -0.04 -0.01 0.23 -0.07 -0.20 -0.40 0.23 0.36 16 1 -0.04 0.07 0.11 -0.12 0.03 0.07 0.40 -0.26 -0.45 17 6 0.02 -0.02 -0.06 0.00 -0.03 -0.01 0.00 -0.01 -0.01 18 1 0.42 -0.01 -0.50 0.24 0.04 -0.36 0.14 0.00 -0.18 19 1 -0.27 0.05 0.39 -0.31 0.07 0.54 -0.14 0.03 0.22 19 20 21 A A A Frequencies -- 812.1530 822.5556 848.2859 Red. masses -- 1.2821 5.8024 2.9505 Frc consts -- 0.4982 2.3131 1.2509 IR Inten -- 30.7275 3.4384 58.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.23 -0.25 -0.08 0.02 0.02 0.00 2 6 -0.03 0.02 0.05 -0.09 0.18 -0.12 0.05 0.12 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.05 0.08 -0.04 4 6 0.02 -0.02 -0.04 -0.10 -0.02 -0.06 -0.03 -0.11 0.02 5 6 -0.03 0.02 0.05 0.02 0.23 -0.05 0.08 -0.05 0.06 6 6 -0.03 0.01 0.05 0.27 -0.06 0.20 0.06 -0.02 0.02 7 1 0.28 -0.13 -0.42 -0.27 -0.15 -0.13 0.02 -0.02 0.13 8 1 0.14 -0.06 -0.21 0.02 0.22 0.01 0.13 0.13 0.02 9 6 -0.01 0.02 0.02 -0.11 -0.11 -0.06 -0.07 -0.09 0.01 10 1 0.16 -0.07 -0.24 -0.08 0.16 -0.15 0.08 -0.01 0.17 11 1 0.33 -0.14 -0.47 0.27 0.05 0.17 0.00 0.12 0.14 12 8 0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.20 -0.02 13 16 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.05 0.02 14 8 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.11 -0.08 15 1 -0.24 0.10 0.20 -0.12 -0.30 -0.04 -0.13 0.15 0.05 16 1 0.14 -0.06 -0.13 0.01 -0.06 0.03 -0.57 -0.01 0.13 17 6 0.00 -0.01 0.02 0.14 0.00 0.09 -0.06 0.05 -0.05 18 1 -0.16 0.01 0.18 0.28 -0.15 0.12 -0.11 -0.13 0.20 19 1 0.04 -0.01 -0.03 0.07 -0.06 -0.02 -0.52 0.00 0.11 22 23 24 A A A Frequencies -- 883.3898 896.1854 948.2520 Red. masses -- 4.5225 1.5181 1.5141 Frc consts -- 2.0794 0.7184 0.8021 IR Inten -- 41.6398 4.1843 4.0316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 0.04 -0.01 -0.06 0.04 0.02 -0.02 2 6 -0.07 -0.16 0.01 0.06 -0.05 -0.09 0.01 0.08 0.02 3 6 0.02 -0.08 0.08 -0.04 0.02 0.07 -0.02 -0.02 0.00 4 6 -0.03 0.12 0.02 0.03 -0.02 -0.06 -0.02 0.01 0.00 5 6 -0.09 0.11 -0.12 -0.04 0.01 0.08 0.02 -0.04 0.08 6 6 -0.02 -0.01 -0.05 -0.04 0.02 0.06 0.05 -0.02 0.00 7 1 -0.20 0.09 0.00 -0.21 0.11 0.28 -0.03 0.02 0.18 8 1 -0.12 -0.22 -0.12 -0.35 0.12 0.50 0.10 0.04 -0.11 9 6 0.09 0.15 -0.01 -0.01 0.02 -0.01 -0.06 0.04 -0.09 10 1 -0.23 0.08 -0.13 0.28 -0.12 -0.37 0.17 -0.09 -0.12 11 1 -0.22 -0.08 0.18 0.21 -0.07 -0.31 -0.04 0.11 0.15 12 8 -0.02 0.25 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 13 16 0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 -0.02 -0.14 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.05 0.05 0.12 -0.09 -0.03 0.07 -0.25 -0.46 0.12 16 1 0.08 0.33 0.31 0.04 0.05 0.06 0.33 0.19 0.21 17 6 0.14 -0.10 0.09 0.00 0.02 0.00 -0.04 -0.09 -0.03 18 1 -0.05 0.03 0.16 0.15 -0.07 -0.06 -0.33 0.30 -0.15 19 1 0.20 0.01 0.38 -0.06 -0.02 -0.05 0.28 0.07 0.19 25 26 27 A A A Frequencies -- 959.3018 961.7237 984.5578 Red. masses -- 1.5481 1.5245 1.6786 Frc consts -- 0.8394 0.8307 0.9587 IR Inten -- 3.2925 2.3755 2.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.04 -0.13 2 6 0.06 0.08 -0.06 0.03 -0.05 -0.05 -0.06 0.01 0.09 3 6 -0.04 -0.01 0.04 0.01 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.00 0.00 -0.04 0.02 0.03 -0.02 0.01 0.02 5 6 0.01 0.03 -0.09 0.10 -0.08 -0.05 0.05 -0.03 -0.06 6 6 -0.03 0.00 0.07 -0.02 0.02 0.05 -0.07 0.03 0.10 7 1 0.13 -0.12 0.01 0.17 -0.02 -0.33 -0.36 0.17 0.50 8 1 -0.07 0.16 0.23 -0.22 0.03 0.25 0.21 -0.11 -0.33 9 6 0.03 -0.03 0.04 -0.04 0.03 -0.08 -0.01 0.00 -0.01 10 1 -0.25 0.11 0.21 -0.24 0.10 0.48 -0.16 0.07 0.25 11 1 0.15 -0.19 -0.24 0.18 0.04 -0.22 0.27 -0.10 -0.39 12 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.15 0.22 -0.08 -0.13 -0.37 0.04 0.00 -0.05 -0.01 16 1 -0.19 -0.09 -0.09 0.23 0.16 0.19 0.04 0.01 0.01 17 6 -0.04 -0.11 -0.03 0.01 0.03 0.01 0.02 0.01 0.00 18 1 -0.32 0.35 -0.24 0.15 -0.10 0.01 -0.02 -0.05 0.10 19 1 0.38 0.08 0.22 -0.11 -0.03 -0.07 -0.09 0.00 0.03 28 29 30 A A A Frequencies -- 1023.7485 1066.9174 1107.4127 Red. masses -- 1.3538 1.3129 1.7884 Frc consts -- 0.8360 0.8806 1.2922 IR Inten -- 120.0418 4.7415 5.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.16 -0.02 2 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 0.03 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.03 -0.02 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 0.09 7 1 -0.01 0.00 0.05 0.00 0.00 0.00 -0.05 0.27 -0.12 8 1 0.09 0.00 -0.08 0.00 0.00 -0.01 -0.51 -0.13 -0.31 9 6 0.00 -0.02 -0.01 -0.08 0.02 0.07 0.01 -0.01 0.01 10 1 0.02 -0.01 0.00 0.03 -0.02 -0.01 -0.47 -0.23 -0.27 11 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.01 -0.32 0.11 12 8 -0.02 0.06 0.00 -0.03 0.05 0.02 0.00 0.00 0.00 13 16 0.00 -0.01 0.03 0.01 0.01 0.02 0.00 0.00 0.00 14 8 -0.01 -0.03 -0.03 -0.01 -0.05 -0.04 0.00 0.01 0.00 15 1 -0.01 0.01 0.01 0.53 -0.31 -0.44 0.03 0.04 -0.01 16 1 -0.02 -0.02 -0.01 0.42 -0.23 -0.40 -0.05 -0.02 -0.03 17 6 -0.09 0.01 0.09 0.00 0.01 -0.01 0.00 0.02 0.01 18 1 0.46 0.04 -0.56 -0.03 -0.01 0.04 0.05 -0.03 0.01 19 1 0.40 -0.06 -0.52 -0.06 0.00 0.02 -0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1167.9473 1187.5408 1194.6515 Red. masses -- 1.3499 11.9827 1.0588 Frc consts -- 1.0849 9.9564 0.8903 IR Inten -- 7.0249 204.3733 1.7936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.00 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.04 0.05 -0.05 0.01 0.04 0.01 -0.02 0.03 -0.02 5 6 0.00 -0.07 0.03 -0.01 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.29 0.40 -0.32 -0.10 0.14 -0.10 0.31 -0.43 0.34 8 1 0.28 0.05 0.17 0.07 0.03 0.08 -0.23 -0.10 -0.13 9 6 0.00 -0.04 0.02 0.05 -0.08 -0.05 0.01 0.00 0.01 10 1 -0.27 -0.16 -0.15 -0.19 -0.09 -0.10 -0.25 -0.07 -0.15 11 1 0.15 0.53 -0.06 0.05 0.18 -0.02 0.17 0.62 -0.07 12 8 0.00 0.01 0.00 0.06 -0.30 0.02 0.00 0.00 0.00 13 16 0.00 -0.01 -0.01 0.01 0.36 0.17 0.00 0.00 0.00 14 8 0.00 0.02 0.01 -0.09 -0.41 -0.35 0.00 0.00 0.00 15 1 0.02 0.05 -0.02 -0.31 0.20 0.24 0.01 0.04 0.00 16 1 -0.15 -0.09 -0.08 -0.22 0.06 0.18 -0.03 0.00 -0.01 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.01 0.01 0.00 18 1 -0.04 0.05 -0.02 -0.02 0.02 -0.01 0.02 -0.03 0.02 19 1 0.17 0.02 0.09 0.00 0.03 0.12 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1273.5158 1310.5285 1321.2904 Red. masses -- 1.3200 1.1657 1.1851 Frc consts -- 1.2613 1.1796 1.2190 IR Inten -- 1.4703 19.6402 29.6155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.03 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.03 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.03 0.03 -0.04 -0.05 -0.01 4 6 0.05 -0.06 0.06 0.02 -0.05 0.03 -0.05 -0.02 -0.02 5 6 0.01 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.01 6 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.05 0.03 7 1 0.05 -0.05 0.05 -0.14 0.16 -0.14 -0.03 0.08 -0.04 8 1 0.57 0.24 0.31 -0.06 -0.01 -0.04 0.10 0.06 0.05 9 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.00 10 1 -0.54 -0.16 -0.32 -0.06 0.01 -0.04 0.21 0.06 0.12 11 1 -0.04 -0.09 0.00 0.05 0.20 -0.03 0.07 0.16 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.08 0.01 0.05 0.21 -0.04 0.15 0.55 -0.15 16 1 0.10 0.05 0.03 0.24 0.10 0.17 0.45 0.19 0.33 17 6 0.00 0.03 0.00 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.06 -0.26 0.43 -0.24 0.15 -0.25 0.13 19 1 -0.07 0.00 -0.02 -0.51 -0.21 -0.34 0.20 0.10 0.14 37 38 39 A A A Frequencies -- 1361.1429 1382.9158 1450.2349 Red. masses -- 1.9360 1.9518 6.5198 Frc consts -- 2.1133 2.1993 8.0791 IR Inten -- 5.4868 12.9248 14.3697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.14 -0.04 0.02 0.18 -0.04 2 6 -0.08 -0.10 -0.03 -0.06 -0.02 -0.03 -0.18 -0.16 -0.07 3 6 0.05 0.10 0.01 -0.04 -0.09 0.00 0.13 0.34 -0.01 4 6 -0.06 0.05 -0.07 -0.07 0.06 -0.06 0.22 -0.24 0.22 5 6 0.09 -0.04 0.08 -0.05 -0.02 -0.02 -0.21 0.04 -0.16 6 6 0.03 0.07 0.00 0.03 -0.12 0.06 0.05 -0.16 0.08 7 1 0.23 -0.32 0.25 0.13 -0.08 0.12 0.25 -0.20 0.23 8 1 0.17 0.01 0.11 0.43 0.17 0.24 0.06 -0.01 0.05 9 6 -0.05 -0.08 0.00 0.06 0.05 0.03 -0.04 0.00 -0.03 10 1 -0.15 -0.11 -0.07 0.45 0.14 0.26 0.03 0.05 0.01 11 1 -0.11 -0.42 0.05 0.09 0.14 0.02 0.17 0.40 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.40 -0.12 0.00 -0.17 0.06 -0.03 -0.11 0.01 16 1 0.23 0.06 0.21 -0.25 -0.06 -0.18 0.21 0.04 0.11 17 6 0.05 -0.04 0.03 0.07 -0.01 0.05 -0.06 -0.02 -0.03 18 1 -0.14 0.25 -0.11 -0.05 0.19 -0.10 -0.05 0.03 -0.02 19 1 -0.13 -0.10 -0.10 -0.25 -0.14 -0.16 0.22 0.11 0.10 40 41 42 A A A Frequencies -- 1563.8414 1643.4398 1655.3699 Red. masses -- 8.2217 9.6415 9.8696 Frc consts -- 11.8467 15.3427 15.9345 IR Inten -- 115.0281 89.2565 18.5967 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.07 0.00 -0.04 0.01 -0.31 0.20 -0.27 2 6 -0.14 0.02 -0.09 -0.08 -0.01 -0.04 0.28 -0.10 0.22 3 6 0.24 -0.22 0.20 0.41 -0.08 0.26 0.25 -0.04 0.15 4 6 0.27 0.42 0.03 -0.34 -0.25 -0.13 0.02 0.05 0.00 5 6 -0.14 -0.09 -0.06 -0.08 -0.13 -0.02 0.24 0.27 0.09 6 6 0.06 0.06 0.02 0.13 0.18 0.04 -0.20 -0.36 -0.03 7 1 0.07 0.00 0.04 0.07 -0.10 0.07 -0.17 -0.05 -0.10 8 1 0.21 0.12 0.09 0.11 0.06 0.04 0.09 -0.14 0.09 9 6 -0.16 -0.28 -0.08 0.24 0.25 0.07 -0.05 -0.05 -0.01 10 1 0.23 0.04 0.13 -0.06 -0.10 0.00 0.01 0.17 -0.05 11 1 0.07 0.10 0.01 0.07 -0.07 0.07 -0.16 -0.12 -0.08 12 8 -0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.25 0.09 0.00 0.16 -0.04 0.11 -0.04 0.00 -0.03 16 1 -0.09 -0.16 0.07 -0.07 0.12 -0.12 -0.02 -0.03 0.01 17 6 -0.15 0.10 -0.17 -0.29 0.09 -0.21 -0.20 0.05 -0.14 18 1 -0.13 -0.12 0.15 -0.15 -0.15 -0.01 -0.11 -0.09 -0.03 19 1 -0.14 0.09 0.00 0.01 0.18 0.00 0.01 0.12 0.00 43 44 45 A A A Frequencies -- 1733.2349 2707.0703 2722.3084 Red. masses -- 9.6210 1.0960 1.0954 Frc consts -- 17.0289 4.7323 4.7830 IR Inten -- 41.9237 38.7006 48.0198 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.03 -0.25 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.30 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.26 -0.08 0.00 0.00 0.00 -0.02 -0.02 -0.01 8 1 0.05 0.18 -0.03 0.00 0.00 0.00 -0.01 0.07 -0.03 9 6 0.01 0.02 0.00 0.04 -0.04 0.07 0.00 0.00 0.00 10 1 -0.09 0.13 -0.10 0.00 -0.04 0.02 0.00 0.01 0.00 11 1 -0.06 0.23 -0.11 -0.01 0.00 -0.01 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.02 -0.52 -0.04 -0.60 0.00 0.00 0.00 16 1 -0.01 0.02 -0.01 0.02 0.53 -0.27 0.00 0.00 0.00 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.03 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.46 -0.49 -0.42 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.14 -0.55 0.19 46 47 48 A A A Frequencies -- 2744.9946 2747.9844 2757.2566 Red. masses -- 1.0702 1.0697 1.0717 Frc consts -- 4.7512 4.7594 4.8006 IR Inten -- 58.9445 47.5194 67.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.36 -0.37 -0.13 0.42 0.44 0.16 0.25 0.25 0.09 8 1 -0.06 0.35 -0.14 0.05 -0.33 0.13 -0.11 0.70 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.07 0.60 -0.23 -0.07 0.63 -0.24 -0.01 0.11 -0.04 11 1 0.29 -0.06 0.22 0.08 -0.02 0.06 -0.38 0.07 -0.28 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.05 -0.07 0.00 -0.09 16 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.12 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.07 0.05 19 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.06 0.02 49 50 51 A A A Frequencies -- 2759.3308 2766.4592 2780.4256 Red. masses -- 1.0551 1.0769 1.0524 Frc consts -- 4.7332 4.8560 4.7933 IR Inten -- 208.0319 178.0948 154.2975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 7 1 0.13 0.14 0.05 0.24 0.25 0.09 -0.06 -0.06 -0.02 8 1 -0.03 0.19 -0.07 -0.04 0.27 -0.11 0.02 -0.12 0.05 9 6 -0.03 -0.05 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.01 0.00 0.03 -0.30 0.12 -0.01 0.05 -0.02 11 1 0.08 -0.02 0.06 0.62 -0.12 0.46 -0.06 0.01 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.36 -0.01 0.44 -0.08 0.00 -0.09 0.05 0.00 0.06 16 1 -0.02 0.66 -0.38 0.00 -0.15 0.08 0.00 0.09 -0.05 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 -0.04 18 1 -0.02 -0.03 -0.02 0.07 0.08 0.06 0.33 0.39 0.29 19 1 -0.01 0.06 -0.02 0.02 -0.13 0.04 0.15 -0.73 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1093.770922239.962552600.43069 X 0.99945 0.01480 0.02958 Y -0.01364 0.99914 -0.03915 Z -0.03013 0.03872 0.99880 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07919 0.03867 0.03331 Rotational constants (GHZ): 1.65002 0.80570 0.69402 1 imaginary frequencies ignored. Zero-point vibrational energy 346401.0 (Joules/Mol) 82.79182 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.89 118.59 174.19 245.43 305.30 (Kelvin) 352.24 415.65 433.22 506.17 605.97 629.42 646.49 709.61 804.01 1012.38 1032.37 1077.84 1168.51 1183.47 1220.49 1271.00 1289.41 1364.32 1380.22 1383.70 1416.56 1472.94 1535.05 1593.32 1680.41 1708.60 1718.83 1832.30 1885.56 1901.04 1958.38 1989.70 2086.56 2250.02 2364.54 2381.71 2493.74 3894.87 3916.79 3949.43 3953.73 3967.07 3970.06 3980.31 4000.41 Zero-point correction= 0.131937 (Hartree/Particle) Thermal correction to Energy= 0.142150 Thermal correction to Enthalpy= 0.143094 Thermal correction to Gibbs Free Energy= 0.095886 Sum of electronic and zero-point Energies= 0.127091 Sum of electronic and thermal Energies= 0.137304 Sum of electronic and thermal Enthalpies= 0.138248 Sum of electronic and thermal Free Energies= 0.091040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.200 38.211 99.356 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 87.423 32.249 27.858 Vibration 1 0.597 1.971 4.313 Vibration 2 0.600 1.961 3.832 Vibration 3 0.609 1.932 3.083 Vibration 4 0.626 1.879 2.429 Vibration 5 0.643 1.822 2.025 Vibration 6 0.660 1.771 1.768 Vibration 7 0.685 1.694 1.480 Vibration 8 0.693 1.672 1.411 Vibration 9 0.728 1.572 1.158 Vibration 10 0.784 1.424 0.888 Vibration 11 0.798 1.389 0.835 Vibration 12 0.808 1.362 0.798 Vibration 13 0.849 1.265 0.675 Vibration 14 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.785920D-44 -44.104622 -101.554645 Total V=0 0.382059D+17 16.582130 38.181766 Vib (Bot) 0.101604D-57 -57.993089 -133.534021 Vib (Bot) 1 0.319670D+01 0.504702 1.162119 Vib (Bot) 2 0.249765D+01 0.397531 0.915349 Vib (Bot) 3 0.168751D+01 0.227246 0.523253 Vib (Bot) 4 0.118119D+01 0.072319 0.166521 Vib (Bot) 5 0.935196D+00 -0.029097 -0.066999 Vib (Bot) 6 0.799153D+00 -0.097370 -0.224203 Vib (Bot) 7 0.662351D+00 -0.178912 -0.411960 Vib (Bot) 8 0.631203D+00 -0.199831 -0.460128 Vib (Bot) 9 0.523821D+00 -0.280817 -0.646605 Vib (Bot) 10 0.416538D+00 -0.380345 -0.875777 Vib (Bot) 11 0.395956D+00 -0.402353 -0.926452 Vib (Bot) 12 0.381856D+00 -0.418101 -0.962712 Vib (Bot) 13 0.335243D+00 -0.474641 -1.092900 Vib (Bot) 14 0.278449D+00 -0.555254 -1.278519 Vib (V=0) 0.493928D+03 2.693664 6.202390 Vib (V=0) 1 0.373557D+01 0.572357 1.317900 Vib (V=0) 2 0.304720D+01 0.483901 1.114224 Vib (V=0) 3 0.226002D+01 0.354113 0.815375 Vib (V=0) 4 0.178266D+01 0.251068 0.578104 Vib (V=0) 5 0.156047D+01 0.193255 0.444985 Vib (V=0) 6 0.144268D+01 0.159170 0.366502 Vib (V=0) 7 0.132988D+01 0.123814 0.285092 Vib (V=0) 8 0.130524D+01 0.115692 0.266390 Vib (V=0) 9 0.122415D+01 0.087834 0.202244 Vib (V=0) 10 0.115077D+01 0.060989 0.140433 Vib (V=0) 11 0.113779D+01 0.056064 0.129091 Vib (V=0) 12 0.112914D+01 0.052747 0.121454 Vib (V=0) 13 0.110199D+01 0.042176 0.097114 Vib (V=0) 14 0.107231D+01 0.030319 0.069811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903551D+06 5.955953 13.714088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028994 -0.000001975 0.000003409 2 6 0.000025937 -0.000003475 -0.000003591 3 6 0.000043719 0.000012216 -0.000000072 4 6 -0.000049246 0.000081898 0.000004012 5 6 0.000023792 0.000001869 0.000003785 6 6 0.000004926 -0.000003123 -0.000002436 7 1 -0.000003361 -0.000005602 -0.000004704 8 1 0.000002004 -0.000000126 -0.000000657 9 6 -0.000322048 -0.000028627 0.000433877 10 1 0.000010314 -0.000000213 0.000004179 11 1 -0.000007937 0.000002262 0.000001523 12 8 0.000209523 0.000055727 -0.000463054 13 16 -0.000181160 -0.002607061 0.005016110 14 8 -0.000027282 -0.000035401 -0.000064870 15 1 0.000071945 0.000003947 0.000037003 16 1 -0.000005798 -0.000035483 -0.000002658 17 6 0.000247321 0.002585421 -0.004965461 18 1 -0.000014754 -0.000003788 0.000001019 19 1 0.000001100 -0.000018465 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016110 RMS 0.001059417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005405061 RMS 0.000602851 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 --- 0.00681 0.00873 0.01087 0.01452 0.01647 Eigenvalues --- 0.01918 0.02158 0.02288 0.02369 0.02738 Eigenvalues --- 0.02851 0.03057 0.03133 0.04282 0.04549 Eigenvalues --- 0.08027 0.08675 0.09073 0.09731 0.10286 Eigenvalues --- 0.10724 0.10943 0.11114 0.11204 0.11552 Eigenvalues --- 0.14813 0.14933 0.15071 0.16544 0.20206 Eigenvalues --- 0.25210 0.26265 0.26595 0.26756 0.27307 Eigenvalues --- 0.27723 0.27879 0.28062 0.33885 0.35671 Eigenvalues --- 0.40592 0.42647 0.44911 0.48197 0.52282 Eigenvalues --- 0.63938 0.66998 0.69680 0.723481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041837 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 0.00005 0.00000 0.00006 0.00006 2.55959 R2 2.73515 0.00003 0.00000 -0.00001 -0.00001 2.73515 R3 2.05972 0.00001 0.00000 0.00002 0.00002 2.05974 R4 2.76072 0.00000 0.00000 0.00001 0.00001 2.76073 R5 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R6 2.75354 -0.00010 0.00000 0.00004 0.00004 2.75358 R7 2.59411 -0.00001 0.00000 -0.00002 -0.00002 2.59409 R8 2.75240 -0.00005 0.00000 -0.00011 -0.00011 2.75229 R9 2.59891 -0.00017 0.00000 -0.00010 -0.00010 2.59882 R10 2.56029 0.00002 0.00000 0.00002 0.00002 2.56030 R11 2.06036 -0.00001 0.00000 -0.00001 -0.00001 2.06034 R12 2.05494 0.00001 0.00000 0.00003 0.00003 2.05497 R13 3.77945 0.00044 0.00000 0.00000 0.00000 3.77945 R14 2.05138 0.00012 0.00000 0.00030 0.00030 2.05168 R15 2.04879 -0.00003 0.00000 -0.00008 -0.00008 2.04871 R16 2.74910 0.00012 0.00000 0.00032 0.00032 2.74942 R17 4.05347 -0.00006 0.00000 0.00033 0.00033 4.05380 R18 2.68876 0.00008 0.00000 0.00020 0.00020 2.68895 R19 4.56918 -0.00541 0.00000 0.00000 0.00000 4.56918 R20 2.04279 -0.00001 0.00000 -0.00004 -0.00004 2.04275 R21 2.04199 0.00002 0.00000 0.00006 0.00006 2.04205 A1 2.10848 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.12056 0.00000 0.00000 -0.00001 -0.00001 2.12055 A3 2.05413 0.00000 0.00000 0.00002 0.00002 2.05415 A4 2.12194 -0.00003 0.00000 0.00000 0.00000 2.12193 A5 2.11849 0.00002 0.00000 0.00000 0.00000 2.11849 A6 2.04275 0.00001 0.00000 0.00001 0.00001 2.04275 A7 2.05084 0.00001 0.00000 -0.00004 -0.00004 2.05080 A8 2.10196 0.00011 0.00000 0.00003 0.00003 2.10199 A9 2.12400 -0.00013 0.00000 0.00000 0.00000 2.12400 A10 2.06410 0.00006 0.00000 0.00005 0.00005 2.06415 A11 2.10816 -0.00027 0.00000 -0.00024 -0.00024 2.10791 A12 2.10322 0.00021 0.00000 0.00018 0.00018 2.10340 A13 2.12317 -0.00003 0.00000 0.00000 0.00000 2.12317 A14 2.04349 0.00001 0.00000 -0.00007 -0.00007 2.04342 A15 2.11646 0.00003 0.00000 0.00006 0.00006 2.11652 A16 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A17 2.05889 0.00000 0.00000 0.00003 0.00003 2.05892 A18 2.12709 0.00000 0.00000 -0.00003 -0.00003 2.12706 A19 2.15478 -0.00006 0.00000 -0.00002 -0.00002 2.15476 A20 2.12783 0.00005 0.00000 -0.00019 -0.00019 2.12764 A21 1.98282 0.00001 0.00000 0.00018 0.00018 1.98300 A22 2.00149 -0.00047 0.00000 -0.00047 -0.00047 2.00102 A23 2.29118 -0.00004 0.00000 -0.00061 -0.00061 2.29058 A24 1.17873 0.00023 0.00000 -0.00016 -0.00016 1.17857 A25 2.15143 -0.00001 0.00000 -0.00009 -0.00009 2.15134 A26 2.12255 -0.00001 0.00000 -0.00006 -0.00006 2.12248 A27 1.96588 0.00001 0.00000 0.00011 0.00011 1.96599 D1 0.01508 0.00002 0.00000 -0.00005 -0.00005 0.01503 D2 -3.13036 0.00004 0.00000 -0.00003 -0.00003 -3.13039 D3 -3.13165 0.00000 0.00000 -0.00012 -0.00012 -3.13177 D4 0.00610 0.00001 0.00000 -0.00011 -0.00011 0.00599 D5 -0.00337 -0.00001 0.00000 0.00024 0.00024 -0.00312 D6 3.13163 -0.00002 0.00000 0.00028 0.00028 3.13191 D7 -3.14001 0.00001 0.00000 0.00032 0.00032 -3.13970 D8 -0.00502 0.00001 0.00000 0.00035 0.00035 -0.00467 D9 0.00162 0.00001 0.00000 -0.00034 -0.00034 0.00128 D10 -3.02077 0.00008 0.00000 -0.00031 -0.00031 -3.02108 D11 -3.13629 -0.00001 0.00000 -0.00036 -0.00036 -3.13665 D12 0.12450 0.00006 0.00000 -0.00033 -0.00033 0.12418 D13 -0.02862 -0.00005 0.00000 0.00053 0.00053 -0.02809 D14 -3.03778 0.00000 0.00000 0.00057 0.00057 -3.03722 D15 2.99217 -0.00010 0.00000 0.00050 0.00050 2.99267 D16 -0.01699 -0.00005 0.00000 0.00054 0.00054 -0.01645 D17 -2.82216 -0.00003 0.00000 -0.00022 -0.00022 -2.82238 D18 -0.01570 -0.00004 0.00000 -0.00034 -0.00034 -0.01604 D19 0.44372 0.00003 0.00000 -0.00019 -0.00019 0.44353 D20 -3.03301 0.00002 0.00000 -0.00031 -0.00031 -3.03331 D21 0.04125 0.00005 0.00000 -0.00036 -0.00036 0.04090 D22 -3.11319 0.00004 0.00000 -0.00041 -0.00041 -3.11360 D23 3.05080 -0.00003 0.00000 -0.00042 -0.00042 3.05038 D24 -0.10364 -0.00005 0.00000 -0.00048 -0.00048 -0.10412 D25 -0.44471 -0.00021 0.00000 -0.00031 -0.00031 -0.44502 D26 2.91122 -0.00023 0.00000 -0.00017 -0.00017 2.91105 D27 2.83228 -0.00015 0.00000 -0.00026 -0.00026 2.83202 D28 -0.09497 -0.00017 0.00000 -0.00013 -0.00013 -0.09509 D29 -0.02536 -0.00002 0.00000 -0.00003 -0.00003 -0.02539 D30 3.12309 -0.00002 0.00000 -0.00007 -0.00007 3.12302 D31 3.12961 0.00000 0.00000 0.00002 0.00002 3.12964 D32 -0.00512 0.00000 0.00000 -0.00001 -0.00001 -0.00513 D33 1.67829 -0.00044 0.00000 0.00034 0.00034 1.67862 D34 -1.66165 -0.00043 0.00000 0.00017 0.00017 -1.66148 D35 2.34043 0.00004 0.00000 0.00068 0.00068 2.34111 D36 -1.98311 0.00019 0.00000 -0.00016 -0.00016 -1.98328 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-9.961223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4571 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.3727 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4565 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3753 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3548 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R13 R(9,12) 2.0 -DE/DX = 0.0004 ! ! R14 R(9,15) 1.0855 -DE/DX = 0.0001 ! ! R15 R(9,16) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4548 -DE/DX = 0.0001 ! ! R17 R(12,15) 2.145 -DE/DX = -0.0001 ! ! R18 R(13,14) 1.4228 -DE/DX = 0.0001 ! ! R19 R(13,17) 2.4179 -DE/DX = -0.0054 ! ! R20 R(17,18) 1.081 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8072 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4991 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6931 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3808 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0409 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5043 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4332 -DE/DX = 0.0001 ! ! A9 A(4,3,17) 121.6963 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2643 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 120.7885 -DE/DX = -0.0003 ! ! A12 A(5,4,9) 120.5057 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6485 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.0831 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2642 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1597 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.9658 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8734 -DE/DX = 0.0 ! ! A19 A(4,9,15) 123.4598 -DE/DX = -0.0001 ! ! A20 A(4,9,16) 121.9156 -DE/DX = 0.0001 ! ! A21 A(15,9,16) 113.6073 -DE/DX = 0.0 ! ! A22 A(13,12,15) 114.6767 -DE/DX = -0.0005 ! ! A23 A(12,13,14) 131.2751 -DE/DX = 0.0 ! ! A24 A(9,15,12) 67.5361 -DE/DX = 0.0002 ! ! A25 A(3,17,18) 123.2679 -DE/DX = 0.0 ! ! A26 A(3,17,19) 121.6129 -DE/DX = 0.0 ! ! A27 A(18,17,19) 112.6369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8639 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3562 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4304 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1929 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.4291 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9095 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.2875 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.093 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.0773 -DE/DX = 0.0001 ! ! D11 D(8,2,3,4) -179.6961 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.1336 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.6399 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -174.052 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.4387 -DE/DX = -0.0001 ! ! D16 D(17,3,4,9) -0.9734 -DE/DX = -0.0001 ! ! D17 D(2,3,17,18) -161.6978 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -0.8996 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 25.4233 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -173.7785 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.3637 -DE/DX = 0.0001 ! ! D22 D(3,4,5,10) -178.3725 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.7982 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -5.9381 -DE/DX = 0.0 ! ! D25 D(3,4,9,15) -25.4802 -DE/DX = -0.0002 ! ! D26 D(3,4,9,16) 166.8009 -DE/DX = -0.0002 ! ! D27 D(5,4,9,15) 162.2777 -DE/DX = -0.0002 ! ! D28 D(5,4,9,16) -5.4412 -DE/DX = -0.0002 ! ! D29 D(4,5,6,1) -1.4532 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 178.9399 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) 179.3137 -DE/DX = 0.0 ! ! D32 D(10,5,6,11) -0.2932 -DE/DX = 0.0 ! ! D33 D(4,9,15,12) 96.1587 -DE/DX = -0.0004 ! ! D34 D(16,9,15,12) -95.2053 -DE/DX = -0.0004 ! ! D35 D(15,12,13,14) 134.0969 -DE/DX = 0.0 ! ! D36 D(13,12,15,9) -113.624 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xercise3_dielsalder_endo_TS_opt_minimum_pm6_trial2||0,1|C,-1.146332468 4,-0.7765337078,-0.0809376514|C,0.2037895209,-0.7735739619,0.027138482 3|C,0.9574570524,0.4702569717,0.1654541188|C,0.2020602344,1.7161075059 ,0.1854136402|C,-1.2446006542,1.6481020368,0.0306028792|C,-1.892650779 7,0.4635957497,-0.0815602123|H,-1.7080844989,-1.7058419359,-0.17488531 04|H,0.7755390454,-1.7006349087,0.0182160243|C,0.8473252145,2.93061128 1,0.1902993402|H,-1.7877854824,2.5934053657,0.0210431282|H,-2.97415305 02,0.4078562831,-0.1802853187|O,1.8131350525,2.7914396272,-1.555507845 9|S,2.4380275887,1.5618751235,-2.0181171079|O,2.0057734475,0.585476277 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:58:28 2017.