Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9976. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\ 3_PRODUCT_cheletropic_opt_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.98142 0.57276 0. C -0.58626 0.57276 0. C 0.11127 1.78051 0. C -0.58638 2.98902 -0.0012 C -1.98121 2.98894 -0.00168 C -2.67881 1.78073 -0.00068 H -2.53118 -0.37956 0.00045 H -0.03676 -0.37976 0.00132 H -2.53133 3.94122 -0.00263 H -3.77841 1.78091 -0.00086 C 0.18412 4.3224 -0.00128 C 1.65127 1.78062 0.00089 S 1.77066 3.26729 -0.02811 H 2.05415 1.32737 -0.88068 H 2.05312 1.36218 0.89996 H 0.0632 4.87977 0.90405 H 0.04117 4.89239 -0.89547 O 2.62461 3.68657 1.34443 O 2.54506 3.63826 -1.46044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.9055 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.07 estimate D2E/DX2 ! ! R16 R(12,13) 1.4917 estimate D2E/DX2 ! ! R17 R(12,14) 1.07 estimate D2E/DX2 ! ! R18 R(12,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,18) 1.67 estimate D2E/DX2 ! ! R20 R(13,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,13) 86.3965 estimate D2E/DX2 ! ! A20 A(4,11,16) 113.2306 estimate D2E/DX2 ! ! A21 A(4,11,17) 113.2306 estimate D2E/DX2 ! ! A22 A(13,11,16) 113.2306 estimate D2E/DX2 ! ! A23 A(13,11,17) 113.2306 estimate D2E/DX2 ! ! A24 A(16,11,17) 114.4874 estimate D2E/DX2 ! ! A25 A(3,12,13) 94.5938 estimate D2E/DX2 ! ! A26 A(3,12,14) 112.0868 estimate D2E/DX2 ! ! A27 A(3,12,15) 112.0868 estimate D2E/DX2 ! ! A28 A(13,12,14) 112.0868 estimate D2E/DX2 ! ! A29 A(13,12,15) 112.0868 estimate D2E/DX2 ! ! A30 A(14,12,15) 112.6577 estimate D2E/DX2 ! ! A31 A(11,13,12) 119.0073 estimate D2E/DX2 ! ! A32 A(11,13,18) 105.9716 estimate D2E/DX2 ! ! A33 A(11,13,19) 105.9716 estimate D2E/DX2 ! ! A34 A(12,13,18) 105.9716 estimate D2E/DX2 ! ! A35 A(12,13,19) 105.9716 estimate D2E/DX2 ! ! A36 A(18,13,19) 114.3321 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,12,13) 178.8991 estimate D2E/DX2 ! ! D18 D(2,3,12,14) 62.8142 estimate D2E/DX2 ! ! D19 D(2,3,12,15) -65.0159 estimate D2E/DX2 ! ! D20 D(4,3,12,13) -1.0822 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -117.1671 estimate D2E/DX2 ! ! D22 D(4,3,12,15) 115.0028 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D27 D(3,4,11,13) 0.8634 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -112.9056 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 114.6325 estimate D2E/DX2 ! ! D30 D(5,4,11,13) -179.1671 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 67.0638 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -65.398 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(4,11,13,12) -1.6671 estimate D2E/DX2 ! ! D38 D(4,11,13,18) -120.7423 estimate D2E/DX2 ! ! D39 D(4,11,13,19) 117.4081 estimate D2E/DX2 ! ! D40 D(16,11,13,12) 112.102 estimate D2E/DX2 ! ! D41 D(16,11,13,18) -6.9732 estimate D2E/DX2 ! ! D42 D(16,11,13,19) -128.8229 estimate D2E/DX2 ! ! D43 D(17,11,13,12) -115.4362 estimate D2E/DX2 ! ! D44 D(17,11,13,18) 125.4886 estimate D2E/DX2 ! ! D45 D(17,11,13,19) 3.639 estimate D2E/DX2 ! ! D46 D(3,12,13,11) 1.6628 estimate D2E/DX2 ! ! D47 D(3,12,13,18) 120.738 estimate D2E/DX2 ! ! D48 D(3,12,13,19) -117.4123 estimate D2E/DX2 ! ! D49 D(14,12,13,11) 117.7478 estimate D2E/DX2 ! ! D50 D(14,12,13,18) -123.177 estimate D2E/DX2 ! ! D51 D(14,12,13,19) -1.3274 estimate D2E/DX2 ! ! D52 D(15,12,13,11) -114.4221 estimate D2E/DX2 ! ! D53 D(15,12,13,18) 4.6531 estimate D2E/DX2 ! ! D54 D(15,12,13,19) 126.5027 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981424 0.572755 0.000000 2 6 0 -0.586264 0.572755 0.000000 3 6 0 0.111274 1.780506 0.000000 4 6 0 -0.586380 2.989015 -0.001199 5 6 0 -1.981205 2.988937 -0.001678 6 6 0 -2.678806 1.780731 -0.000682 7 1 0 -2.531183 -0.379562 0.000450 8 1 0 -0.036756 -0.379758 0.001315 9 1 0 -2.531327 3.941218 -0.002631 10 1 0 -3.778410 1.780914 -0.000862 11 6 0 0.184124 4.322403 -0.001282 12 6 0 1.651274 1.780618 0.000888 13 16 0 1.770657 3.267294 -0.028106 14 1 0 2.054147 1.327371 -0.880679 15 1 0 2.053118 1.362180 0.899960 16 1 0 0.063203 4.879773 0.904045 17 1 0 0.041170 4.892394 -0.895471 18 8 0 2.624613 3.686572 1.344433 19 8 0 2.545059 3.638258 -1.460443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 S 4.619464 3.580001 2.228201 2.373560 3.762267 14 H 4.198913 2.883888 2.180753 3.241440 4.451687 15 H 4.208402 2.898182 2.180753 3.228874 4.442415 16 H 4.852649 4.448540 3.228787 2.194628 2.928344 17 H 4.853043 4.455874 3.238924 2.194628 2.917536 18 O 5.720047 4.670449 3.428916 3.550745 4.848946 19 O 5.658555 4.619024 3.392262 3.515227 4.799654 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 C 4.330080 4.707369 2.741654 4.707691 5.429684 13 S 4.691305 5.639699 4.070454 4.354525 5.744755 14 H 4.835367 4.971444 2.839731 5.350677 5.915953 15 H 4.835023 4.985840 2.865220 5.336970 5.915534 16 H 4.235706 5.933627 5.337376 2.904227 5.017945 17 H 4.228636 5.934070 5.348446 2.884379 5.007077 18 O 5.793774 6.702386 5.042013 5.335087 6.814695 19 O 5.733243 6.636664 4.994693 5.290245 6.750286 11 12 13 14 15 11 C 0.000000 12 C 2.934826 0.000000 13 S 1.905535 1.491743 0.000000 14 H 3.638756 1.070000 2.137885 0.000000 15 H 3.615010 1.070000 2.137885 1.780979 0.000000 16 H 1.070000 3.597558 2.526736 4.446197 4.041440 17 H 1.070000 3.616495 2.526736 4.094104 4.442287 18 O 2.858534 2.526888 1.670000 3.292778 2.434535 19 O 2.858534 2.526888 1.670000 2.432555 3.315726 16 17 18 19 16 H 0.000000 17 H 1.799696 0.000000 18 O 2.859807 3.625653 0.000000 19 O 3.645788 2.856835 2.806420 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 2.972627 -0.816994 0.001672 2 6 0 1.716693 -1.424472 -0.006819 3 6 0 0.562888 -0.640942 -0.012956 4 6 0 0.664709 0.750761 -0.009405 5 6 0 1.920373 1.358022 -0.000437 6 6 0 3.074438 0.574111 0.004705 7 1 0 3.882182 -1.434921 0.006059 8 1 0 1.636770 -2.521214 -0.009986 9 1 0 2.000952 2.454823 0.002372 10 1 0 4.064230 1.053063 0.011577 11 6 0 -0.609484 1.615622 -0.016100 12 6 0 -0.823475 -1.311383 -0.023216 13 16 0 -1.578447 -0.025054 0.002722 14 1 0 -0.994224 -1.895921 0.856591 15 1 0 -0.997484 -1.861929 -0.924061 16 1 0 -0.737741 2.171156 -0.921546 17 1 0 -0.734489 2.189879 0.878049 18 8 0 -2.521290 -0.017735 -1.375645 19 8 0 -2.445918 -0.030066 1.429736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2896656 0.7165421 0.6368173 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 340.8814779135 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) = 0.578258419965E-01 A.U. after 21 cycles NFock= 20 Conv=0.74D-08 -V/T= 1.0017 ********************************************************************** 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 -- -1.22675 -1.13457 -1.03525 -0.99245 -0.94632 Alpha occ. eigenvalues -- -0.90767 -0.88796 -0.83153 -0.78964 -0.73375 Alpha occ. eigenvalues -- -0.67684 -0.65177 -0.61809 -0.60861 -0.58800 Alpha occ. eigenvalues -- -0.57854 -0.56627 -0.56354 -0.52364 -0.49520 Alpha occ. eigenvalues -- -0.48871 -0.48818 -0.47554 -0.40447 -0.39967 Alpha occ. eigenvalues -- -0.38020 -0.36745 -0.36575 -0.36259 Alpha virt. eigenvalues -- -0.04260 -0.03525 -0.01524 0.03583 0.04765 Alpha virt. eigenvalues -- 0.07516 0.08307 0.09067 0.09090 0.10421 Alpha virt. eigenvalues -- 0.12864 0.13318 0.13463 0.14149 0.14475 Alpha virt. eigenvalues -- 0.15846 0.16939 0.17220 0.18064 0.18096 Alpha virt. eigenvalues -- 0.18347 0.18581 0.20263 0.23612 0.24532 Alpha virt. eigenvalues -- 0.24832 0.26002 0.26196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.108288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.050160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.035265 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114382 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.835393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.626732 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.836727 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.677072 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.710776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.711886 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.783249 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.782495 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.974696 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.973919 Mulliken charges: 1 1 C -0.143802 2 C -0.108288 3 C -0.050160 4 C -0.035265 5 C -0.134257 6 C -0.114382 7 H 0.164607 8 H 0.166765 9 H 0.170419 10 H 0.161915 11 C -0.626732 12 C -0.836727 13 S 2.322928 14 H 0.289224 15 H 0.288114 16 H 0.216751 17 H 0.217505 18 O -0.974696 19 O -0.973919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020805 2 C 0.058477 3 C -0.050160 4 C -0.035265 5 C 0.036163 6 C 0.047533 11 C -0.192476 12 C -0.259388 13 S 2.322928 18 O -0.974696 19 O -0.973919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.3331 Y= -0.8105 Z= -0.2023 Tot= 10.3668 N-N= 3.408814779135D+02 E-N=-6.093619308600D+02 KE=-3.410744278409D+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 -0.003190764 -0.006663547 -0.000009862 2 6 0.002480884 -0.009473887 0.000132120 3 6 -0.011718966 -0.045156698 0.000649783 4 6 -0.020555192 0.040014976 0.000497638 5 6 -0.006076983 0.004710157 0.000018092 6 6 -0.007559022 0.000223955 -0.000058141 7 1 0.002314238 0.003399040 -0.000006721 8 1 -0.001608365 0.003440654 -0.000051511 9 1 0.002637899 -0.002993971 -0.000002957 10 1 0.003883250 0.000128155 0.000004604 11 6 0.030392662 -0.099089944 -0.000606397 12 6 -0.081965316 -0.119116481 0.003320101 13 16 0.196694550 0.324493469 -0.009749083 14 1 0.015079594 -0.031623015 -0.023580140 15 1 0.015026075 -0.030896730 0.024657098 16 1 0.000548961 0.010586753 0.007508403 17 1 0.000481973 0.010627467 -0.007479567 18 8 -0.071330846 -0.028106836 -0.099468911 19 8 -0.065534632 -0.024503518 0.104225451 ------------------------------------------------------------------- Cartesian Forces: Max 0.324493469 RMS 0.061517472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210558194 RMS 0.029606316 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00776 0.01071 0.01502 0.02036 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04431 0.04771 0.05703 0.06651 0.07112 Eigenvalues --- 0.07339 0.07554 0.08442 0.08776 0.08946 Eigenvalues --- 0.15190 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18111 0.19806 0.22000 0.22574 0.23251 Eigenvalues --- 0.24175 0.24680 0.27890 0.28296 0.33709 Eigenvalues --- 0.33720 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39757 0.39757 0.40474 Eigenvalues --- 0.42194 0.45424 0.46448 0.46466 0.46496 Eigenvalues --- 0.75415 RFO step: Lambda=-1.55194430D-01 EMin= 7.76498421D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03608118 RMS(Int)= 0.00077133 Iteration 2 RMS(Cart)= 0.00079389 RMS(Int)= 0.00041803 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00041803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00313 0.00000 0.00388 0.00388 2.64035 R2 2.63584 0.00616 0.00000 0.00712 0.00719 2.64304 R3 2.07796 -0.00410 0.00000 -0.00491 -0.00491 2.07306 R4 2.63562 0.00415 0.00000 0.00357 0.00350 2.63912 R5 2.07805 -0.00378 0.00000 -0.00453 -0.00453 2.07352 R6 2.63697 0.02198 0.00000 0.01114 0.01043 2.64740 R7 2.91018 0.01550 0.00000 0.02020 0.01935 2.92953 R8 2.63584 0.00486 0.00000 0.00372 0.00372 2.63956 R9 2.91018 0.00176 0.00000 -0.00905 -0.00883 2.90135 R10 2.63643 0.00544 0.00000 0.00554 0.00561 2.64204 R11 2.07825 -0.00391 0.00000 -0.00468 -0.00468 2.07357 R12 2.07795 -0.00388 0.00000 -0.00464 -0.00464 2.07331 R13 3.60094 -0.04286 0.00000 -0.06252 -0.06165 3.53929 R14 2.02201 0.01181 0.00000 0.01318 0.01318 2.03519 R15 2.02201 0.01185 0.00000 0.01323 0.01323 2.03524 R16 2.81899 0.21056 0.00000 0.13678 0.13693 2.95592 R17 2.02201 0.03850 0.00000 0.04299 0.04299 2.06500 R18 2.02201 0.03844 0.00000 0.04293 0.04293 2.06494 R19 3.15584 -0.12528 0.00000 -0.13351 -0.13351 3.02234 R20 3.15584 -0.12523 0.00000 -0.13344 -0.13344 3.02240 A1 2.09437 0.00140 0.00000 0.00208 0.00202 2.09639 A2 2.09435 -0.00102 0.00000 -0.00163 -0.00160 2.09275 A3 2.09447 -0.00038 0.00000 -0.00045 -0.00042 2.09405 A4 2.09455 -0.00264 0.00000 -0.00700 -0.00722 2.08733 A5 2.09406 0.00166 0.00000 0.00413 0.00424 2.09830 A6 2.09458 0.00098 0.00000 0.00287 0.00297 2.09755 A7 2.09429 0.00404 0.00000 0.00744 0.00784 2.10214 A8 2.09462 0.00822 0.00000 0.02253 0.02336 2.11798 A9 2.09427 -0.01226 0.00000 -0.02997 -0.03121 2.06307 A10 2.09429 -0.00671 0.00000 -0.00302 -0.00309 2.09120 A11 2.09407 0.00581 0.00000 -0.01528 -0.01547 2.07860 A12 2.09483 0.00090 0.00000 0.01830 0.01856 2.11338 A13 2.09448 0.00096 0.00000 -0.00314 -0.00320 2.09127 A14 2.09459 -0.00130 0.00000 0.00004 0.00007 2.09467 A15 2.09411 0.00034 0.00000 0.00310 0.00313 2.09724 A16 2.09440 0.00296 0.00000 0.00363 0.00364 2.09804 A17 2.09453 -0.00134 0.00000 -0.00157 -0.00157 2.09296 A18 2.09426 -0.00161 0.00000 -0.00207 -0.00207 2.09218 A19 1.50790 0.05757 0.00000 0.08295 0.08448 1.59238 A20 1.97625 -0.01433 0.00000 -0.01480 -0.01525 1.96100 A21 1.97625 -0.01356 0.00000 -0.01399 -0.01443 1.96182 A22 1.97625 -0.01307 0.00000 -0.01672 -0.01733 1.95892 A23 1.97625 -0.01459 0.00000 -0.01790 -0.01851 1.95773 A24 1.99818 0.00685 0.00000 -0.00258 -0.00303 1.99515 A25 1.65097 0.02420 0.00000 0.05847 0.05735 1.70832 A26 1.95628 -0.00906 0.00000 -0.02179 -0.02252 1.93376 A27 1.95628 -0.00937 0.00000 -0.02230 -0.02303 1.93326 A28 1.95628 0.00228 0.00000 0.00928 0.00983 1.96611 A29 1.95628 0.00268 0.00000 0.01001 0.01049 1.96677 A30 1.96625 -0.00642 0.00000 -0.02185 -0.02267 1.94358 A31 2.07707 -0.07533 0.00000 -0.09617 -0.09515 1.98192 A32 1.84955 0.01336 0.00000 0.01115 0.01127 1.86082 A33 1.84955 0.01305 0.00000 0.01053 0.01063 1.86018 A34 1.84955 0.02563 0.00000 0.03278 0.03170 1.88126 A35 1.84955 0.02515 0.00000 0.03231 0.03122 1.88077 A36 1.99547 -0.00448 0.00000 0.00755 0.00664 2.00212 D1 0.00056 -0.00008 0.00000 -0.00011 -0.00011 0.00046 D2 3.14078 -0.00012 0.00000 -0.00002 -0.00002 3.14076 D3 -3.14112 0.00000 0.00000 -0.00007 -0.00006 -3.14118 D4 -0.00091 -0.00004 0.00000 0.00003 0.00003 -0.00088 D5 0.00026 0.00006 0.00000 0.00002 0.00002 0.00028 D6 3.14140 0.00007 0.00000 0.00006 0.00006 3.14147 D7 -3.14124 -0.00002 0.00000 -0.00003 -0.00002 -3.14126 D8 -0.00010 -0.00001 0.00000 0.00002 0.00002 -0.00008 D9 -0.00099 -0.00004 0.00000 0.00005 0.00004 -0.00096 D10 3.14093 -0.00028 0.00000 -0.00011 -0.00011 3.14081 D11 -3.14120 0.00000 0.00000 -0.00005 -0.00006 -3.14126 D12 0.00072 -0.00024 0.00000 -0.00021 -0.00021 0.00051 D13 0.00060 0.00019 0.00000 0.00011 0.00012 0.00071 D14 -3.14153 -0.00001 0.00000 -0.00004 -0.00001 -3.14154 D15 -3.14132 0.00043 0.00000 0.00028 0.00027 -3.14105 D16 -0.00026 0.00023 0.00000 0.00013 0.00015 -0.00012 D17 3.12238 -0.00005 0.00000 -0.00019 -0.00013 3.12225 D18 1.09632 -0.01188 0.00000 -0.03300 -0.03237 1.06394 D19 -1.13474 0.01214 0.00000 0.03328 0.03267 -1.10207 D20 -0.01889 -0.00029 0.00000 -0.00036 -0.00029 -0.01918 D21 -2.04495 -0.01212 0.00000 -0.03317 -0.03253 -2.07748 D22 2.00718 0.01190 0.00000 0.03311 0.03252 2.03970 D23 0.00023 -0.00021 0.00000 -0.00020 -0.00020 0.00003 D24 -3.14158 -0.00011 0.00000 -0.00007 -0.00007 3.14153 D25 -3.14083 -0.00001 0.00000 -0.00004 -0.00006 -3.14089 D26 0.00054 0.00009 0.00000 0.00009 0.00007 0.00061 D27 0.01507 0.00118 0.00000 0.00098 0.00094 0.01601 D28 -1.97058 -0.00819 0.00000 -0.01554 -0.01566 -1.98623 D29 2.00072 0.00899 0.00000 0.01630 0.01641 2.01712 D30 -3.12706 0.00097 0.00000 0.00082 0.00080 -3.12625 D31 1.17048 -0.00840 0.00000 -0.01569 -0.01579 1.15469 D32 -1.14141 0.00878 0.00000 0.01614 0.01627 -1.12514 D33 -0.00066 0.00009 0.00000 0.00013 0.00013 -0.00053 D34 3.14138 0.00008 0.00000 0.00009 0.00009 3.14148 D35 3.14116 -0.00001 0.00000 0.00001 0.00000 3.14116 D36 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 D37 -0.02910 0.00077 0.00000 0.00104 0.00097 -0.02813 D38 -2.10735 0.00453 0.00000 0.01045 0.01017 -2.09719 D39 2.04916 -0.00387 0.00000 -0.00947 -0.00924 2.03992 D40 1.95655 0.00892 0.00000 0.01943 0.01942 1.97597 D41 -0.12171 0.01268 0.00000 0.02884 0.02861 -0.09309 D42 -2.24838 0.00428 0.00000 0.00892 0.00921 -2.23918 D43 -2.01474 -0.00804 0.00000 -0.01809 -0.01812 -2.03287 D44 2.19019 -0.00428 0.00000 -0.00867 -0.00893 2.18126 D45 0.06351 -0.01267 0.00000 -0.02860 -0.02834 0.03517 D46 0.02902 -0.00044 0.00000 -0.00074 -0.00071 0.02831 D47 2.10728 -0.01052 0.00000 -0.02128 -0.02170 2.08558 D48 -2.04923 0.01043 0.00000 0.02098 0.02140 -2.02784 D49 2.05509 0.00198 0.00000 0.00631 0.00647 2.06156 D50 -2.14985 -0.00810 0.00000 -0.01424 -0.01452 -2.16436 D51 -0.02317 0.01285 0.00000 0.02803 0.02857 0.00541 D52 -1.99704 -0.00264 0.00000 -0.00743 -0.00755 -2.00459 D53 0.08121 -0.01271 0.00000 -0.02798 -0.02854 0.05268 D54 2.20789 0.00823 0.00000 0.01429 0.01456 2.22245 Item Value Threshold Converged? Maximum Force 0.210558 0.000450 NO RMS Force 0.029606 0.000300 NO Maximum Displacement 0.156310 0.001800 NO RMS Displacement 0.036194 0.001200 NO Predicted change in Energy=-7.229244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000796 0.563082 0.000510 2 6 0 -0.603653 0.549279 0.000374 3 6 0 0.098029 1.756768 -0.000087 4 6 0 -0.589597 2.977347 -0.001567 5 6 0 -1.986352 2.987632 -0.001724 6 6 0 -2.690538 1.779813 -0.000366 7 1 0 -2.557103 -0.382415 0.001260 8 1 0 -0.060709 -0.404235 0.001850 9 1 0 -2.528241 3.941774 -0.002823 10 1 0 -3.787661 1.786895 -0.000377 11 6 0 0.212838 4.286291 -0.002107 12 6 0 1.647933 1.788969 0.000780 13 16 0 1.830161 3.342215 -0.030201 14 1 0 2.046644 1.300603 -0.891763 15 1 0 2.044365 1.336205 0.912853 16 1 0 0.083613 4.846395 0.908641 17 1 0 0.061559 4.860134 -0.900856 18 8 0 2.630473 3.766654 1.287857 19 8 0 2.555914 3.720974 -1.404193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397211 0.000000 3 C 2.414530 1.396563 0.000000 4 C 2.796455 2.428109 1.400944 0.000000 5 C 2.424595 2.803111 2.420677 1.396793 0.000000 6 C 1.398635 2.422665 2.788662 2.418273 1.398108 7 H 1.097015 2.164260 3.409667 3.893467 3.418038 8 H 2.167866 1.097260 2.166826 3.422693 3.900369 9 H 3.419616 3.900395 3.416366 2.165286 1.097284 10 H 2.165781 3.416080 3.885807 3.412447 2.164829 11 C 4.331566 3.825170 2.532128 1.535330 2.554007 12 C 3.849158 2.570305 1.550238 2.533532 3.826856 13 S 4.732944 3.704710 2.348368 2.447280 3.833055 14 H 4.209734 2.895595 2.190952 3.248643 4.461311 15 H 4.218225 2.909274 2.190561 3.235315 4.450882 16 H 4.849354 4.445502 3.220526 2.185185 2.927203 17 H 4.850817 4.454009 3.231655 2.185775 2.916958 18 O 5.776573 4.740115 3.480189 3.557312 4.856436 19 O 5.719185 4.692049 3.445406 3.523433 4.810083 6 7 8 9 10 6 C 0.000000 7 H 2.166341 0.000000 8 H 3.418490 2.496489 0.000000 9 H 2.168046 4.324287 4.997653 0.000000 10 H 1.097146 2.494029 4.323336 2.495927 0.000000 11 C 3.835626 5.428572 4.698497 2.762645 4.717094 12 C 4.338480 4.732571 2.780216 4.698405 5.435594 13 S 4.783170 5.755166 4.196702 4.399533 5.829223 14 H 4.844081 4.982421 2.854112 5.356825 5.922007 15 H 4.842527 4.995815 2.879305 5.341927 5.920274 16 H 4.233926 5.927661 5.330311 2.910479 5.017332 17 H 4.227682 5.929209 5.342603 2.890832 5.007210 18 O 5.824107 6.766169 5.127630 5.320607 6.838965 19 O 5.767504 6.704927 5.083407 5.278373 6.778813 11 12 13 14 15 11 C 0.000000 12 C 2.880299 0.000000 13 S 1.872913 1.564206 0.000000 14 H 3.615061 1.092751 2.226507 0.000000 15 H 3.590912 1.092718 2.226951 1.804969 0.000000 16 H 1.076976 3.552346 2.488858 4.434815 4.020696 17 H 1.077001 3.572336 2.487985 4.075648 4.431606 18 O 2.789084 2.556011 1.599351 3.342605 2.528088 19 O 2.788447 2.555587 1.599384 2.525893 3.364150 16 17 18 19 16 H 0.000000 17 H 1.809683 0.000000 18 O 2.792157 3.547603 0.000000 19 O 3.567639 2.787982 2.693470 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024571 -0.781002 0.003458 2 6 0 1.783426 -1.422630 -0.004890 3 6 0 0.613094 -0.660619 -0.012032 4 6 0 0.677227 0.738854 -0.009717 5 6 0 1.919609 1.377168 -0.001068 6 6 0 3.092330 0.615990 0.005193 7 1 0 3.947109 -1.374582 0.008702 8 1 0 1.728174 -2.518496 -0.007054 9 1 0 1.973637 2.473119 0.000710 10 1 0 4.068646 1.116482 0.011876 11 6 0 -0.628754 1.546065 -0.017673 12 6 0 -0.785149 -1.329981 -0.022441 13 16 0 -1.647653 -0.025308 0.003153 14 1 0 -0.927116 -1.945850 0.868993 15 1 0 -0.929054 -1.912512 -0.935667 16 1 0 -0.759572 2.104605 -0.929154 17 1 0 -0.758168 2.126279 0.880399 18 8 0 -2.544530 -0.006458 -1.320925 19 8 0 -2.475386 -0.014441 1.371645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3594793 0.7013675 0.6222861 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 340.4075184870 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000615 0.000259 -0.004776 Ang= 0.55 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) = -0.196775331611E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002419969 -0.002477931 -0.000008453 2 6 0.002996980 -0.003954382 0.000126609 3 6 0.007140616 -0.028379629 0.000434540 4 6 -0.011728764 0.030892771 0.000373827 5 6 -0.003577835 0.001812685 0.000008507 6 6 -0.003350551 -0.000258592 -0.000048565 7 1 0.001767957 0.002774097 -0.000007127 8 1 -0.001502283 0.003128431 -0.000048637 9 1 0.002025889 -0.002659522 -0.000000304 10 1 0.003196079 0.000051862 0.000003966 11 6 0.024756785 -0.085207685 -0.000595198 12 6 -0.072489517 -0.073548020 0.002063043 13 16 0.144437791 0.222081086 -0.006799189 14 1 0.008096625 -0.018495845 -0.009392056 15 1 0.008080874 -0.018229182 0.010032837 16 1 -0.000688825 0.010259578 0.004959231 17 1 -0.000790779 0.010265574 -0.004870864 18 8 -0.055222883 -0.025434780 -0.078380537 19 8 -0.050728191 -0.022620516 0.082148372 ------------------------------------------------------------------- Cartesian Forces: Max 0.222081086 RMS 0.044278805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130866394 RMS 0.020418699 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.75D-02 DEPred=-7.23D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5301D-01 Trust test= 1.07D+00 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06593225 RMS(Int)= 0.01160378 Iteration 2 RMS(Cart)= 0.01194562 RMS(Int)= 0.00238203 Iteration 3 RMS(Cart)= 0.00006231 RMS(Int)= 0.00238176 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00238176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 0.00101 0.00775 0.00000 0.00773 2.64808 R2 2.64304 0.00138 0.01438 0.00000 0.01478 2.65781 R3 2.07306 -0.00329 -0.00981 0.00000 -0.00981 2.06325 R4 2.63912 -0.00100 0.00699 0.00000 0.00657 2.64570 R5 2.07352 -0.00346 -0.00905 0.00000 -0.00905 2.06447 R6 2.64740 0.01009 0.02085 0.00000 0.01744 2.66484 R7 2.92953 -0.00759 0.03869 0.00000 0.03403 2.96355 R8 2.63956 0.00135 0.00744 0.00000 0.00747 2.64702 R9 2.90135 -0.00726 -0.01765 0.00000 -0.01569 2.88566 R10 2.64204 0.00129 0.01123 0.00000 0.01165 2.65369 R11 2.07357 -0.00331 -0.00936 0.00000 -0.00936 2.06420 R12 2.07331 -0.00320 -0.00929 0.00000 -0.00929 2.06402 R13 3.53929 -0.03273 -0.12329 0.00000 -0.11859 3.42070 R14 2.03519 0.00961 0.02637 0.00000 0.02637 2.06156 R15 2.03524 0.00965 0.02646 0.00000 0.02646 2.06170 R16 2.95592 0.13087 0.27387 0.00000 0.27391 3.22983 R17 2.06500 0.01889 0.08599 0.00000 0.08599 2.15099 R18 2.06494 0.01886 0.08586 0.00000 0.08586 2.15080 R19 3.02234 -0.09898 -0.26701 0.00000 -0.26701 2.75532 R20 3.02240 -0.09895 -0.26689 0.00000 -0.26689 2.75551 A1 2.09639 0.00091 0.00404 0.00000 0.00369 2.10007 A2 2.09275 -0.00058 -0.00320 0.00000 -0.00303 2.08972 A3 2.09405 -0.00033 -0.00083 0.00000 -0.00066 2.09339 A4 2.08733 -0.00179 -0.01443 0.00000 -0.01561 2.07172 A5 2.09830 0.00115 0.00848 0.00000 0.00907 2.10737 A6 2.09755 0.00065 0.00595 0.00000 0.00654 2.10409 A7 2.10214 0.00274 0.01569 0.00000 0.01797 2.12011 A8 2.11798 0.00517 0.04673 0.00000 0.05131 2.16929 A9 2.06307 -0.00791 -0.06241 0.00000 -0.06928 1.99378 A10 2.09120 -0.00364 -0.00617 0.00000 -0.00678 2.08442 A11 2.07860 0.00161 -0.03094 0.00000 -0.03135 2.04724 A12 2.11338 0.00203 0.03711 0.00000 0.03813 2.15152 A13 2.09127 0.00023 -0.00641 0.00000 -0.00667 2.08461 A14 2.09467 -0.00058 0.00015 0.00000 0.00028 2.09495 A15 2.09724 0.00035 0.00626 0.00000 0.00639 2.10363 A16 2.09804 0.00156 0.00729 0.00000 0.00739 2.10543 A17 2.09296 -0.00071 -0.00314 0.00000 -0.00320 2.08977 A18 2.09218 -0.00086 -0.00414 0.00000 -0.00420 2.08799 A19 1.59238 0.04036 0.16896 0.00000 0.17727 1.76966 A20 1.96100 -0.00970 -0.03049 0.00000 -0.03307 1.92793 A21 1.96182 -0.00918 -0.02886 0.00000 -0.03137 1.93045 A22 1.95892 -0.00872 -0.03466 0.00000 -0.03826 1.92066 A23 1.95773 -0.00967 -0.03703 0.00000 -0.04066 1.91707 A24 1.99515 0.00273 -0.00606 0.00000 -0.00911 1.98604 A25 1.70832 0.01699 0.11469 0.00000 0.10737 1.81569 A26 1.93376 -0.00646 -0.04504 0.00000 -0.04865 1.88512 A27 1.93326 -0.00667 -0.04605 0.00000 -0.04967 1.88359 A28 1.96611 0.00136 0.01965 0.00000 0.02274 1.98885 A29 1.96677 0.00155 0.02098 0.00000 0.02373 1.99051 A30 1.94358 -0.00488 -0.04534 0.00000 -0.05018 1.89339 A31 1.98192 -0.05105 -0.19030 0.00000 -0.18400 1.79792 A32 1.86082 0.01026 0.02254 0.00000 0.02343 1.88426 A33 1.86018 0.01003 0.02125 0.00000 0.02200 1.88218 A34 1.88126 0.01536 0.06340 0.00000 0.05704 1.93830 A35 1.88077 0.01499 0.06244 0.00000 0.05603 1.93680 A36 2.00212 -0.00263 0.01329 0.00000 0.00818 2.01030 D1 0.00046 -0.00006 -0.00022 0.00000 -0.00020 0.00026 D2 3.14076 -0.00008 -0.00003 0.00000 -0.00005 3.14071 D3 -3.14118 0.00000 -0.00013 0.00000 -0.00010 -3.14129 D4 -0.00088 -0.00002 0.00006 0.00000 0.00005 -0.00083 D5 0.00028 0.00004 0.00005 0.00000 0.00007 0.00035 D6 3.14147 0.00005 0.00012 0.00000 0.00012 3.14158 D7 -3.14126 -0.00001 -0.00004 0.00000 -0.00002 -3.14129 D8 -0.00008 -0.00001 0.00003 0.00000 0.00002 -0.00005 D9 -0.00096 -0.00003 0.00007 0.00000 0.00001 -0.00095 D10 3.14081 -0.00019 -0.00023 0.00000 -0.00025 3.14056 D11 -3.14126 -0.00001 -0.00011 0.00000 -0.00014 -3.14140 D12 0.00051 -0.00017 -0.00041 0.00000 -0.00041 0.00010 D13 0.00071 0.00013 0.00024 0.00000 0.00030 0.00101 D14 -3.14154 0.00002 -0.00002 0.00000 0.00017 -3.14137 D15 -3.14105 0.00029 0.00055 0.00000 0.00055 -3.14050 D16 -0.00012 0.00018 0.00029 0.00000 0.00042 0.00030 D17 3.12225 0.00002 -0.00027 0.00000 0.00006 3.12230 D18 1.06394 -0.00775 -0.06475 0.00000 -0.06078 1.00316 D19 -1.10207 0.00793 0.06535 0.00000 0.06150 -1.04057 D20 -0.01918 -0.00014 -0.00058 0.00000 -0.00020 -0.01937 D21 -2.07748 -0.00791 -0.06506 0.00000 -0.06103 -2.13851 D22 2.03970 0.00777 0.06504 0.00000 0.06124 2.10094 D23 0.00003 -0.00015 -0.00040 0.00000 -0.00041 -0.00038 D24 3.14153 -0.00007 -0.00014 0.00000 -0.00012 3.14141 D25 -3.14089 -0.00003 -0.00011 0.00000 -0.00024 -3.14113 D26 0.00061 0.00004 0.00014 0.00000 0.00005 0.00066 D27 0.01601 0.00073 0.00188 0.00000 0.00167 0.01768 D28 -1.98623 -0.00626 -0.03132 0.00000 -0.03187 -2.01810 D29 2.01712 0.00681 0.03281 0.00000 0.03327 2.05039 D30 -3.12625 0.00061 0.00161 0.00000 0.00152 -3.12474 D31 1.15469 -0.00638 -0.03159 0.00000 -0.03202 1.12267 D32 -1.12514 0.00670 0.03254 0.00000 0.03311 -1.09203 D33 -0.00053 0.00006 0.00026 0.00000 0.00024 -0.00029 D34 3.14148 0.00006 0.00018 0.00000 0.00019 -3.14152 D35 3.14116 -0.00001 0.00000 0.00000 -0.00005 3.14111 D36 -0.00002 -0.00002 -0.00007 0.00000 -0.00010 -0.00012 D37 -0.02813 0.00047 0.00194 0.00000 0.00152 -0.02660 D38 -2.09719 0.00422 0.02033 0.00000 0.01891 -2.07828 D39 2.03992 -0.00381 -0.01848 0.00000 -0.01743 2.02248 D40 1.97597 0.00652 0.03884 0.00000 0.03852 2.01449 D41 -0.09309 0.01026 0.05723 0.00000 0.05591 -0.03718 D42 -2.23918 0.00223 0.01841 0.00000 0.01957 -2.21961 D43 -2.03287 -0.00590 -0.03625 0.00000 -0.03622 -2.06909 D44 2.18126 -0.00215 -0.01786 0.00000 -0.01883 2.16243 D45 0.03517 -0.01018 -0.05668 0.00000 -0.05518 -0.02000 D46 0.02831 -0.00029 -0.00142 0.00000 -0.00128 0.02703 D47 2.08558 -0.00766 -0.04339 0.00000 -0.04537 2.04021 D48 -2.02784 0.00756 0.04279 0.00000 0.04474 -1.98310 D49 2.06156 0.00191 0.01294 0.00000 0.01396 2.07551 D50 -2.16436 -0.00546 -0.02903 0.00000 -0.03012 -2.19449 D51 0.00541 0.00976 0.05715 0.00000 0.05998 0.06539 D52 -2.00459 -0.00233 -0.01510 0.00000 -0.01587 -2.02046 D53 0.05268 -0.00971 -0.05707 0.00000 -0.05995 -0.00728 D54 2.22245 0.00552 0.02911 0.00000 0.03015 2.25259 Item Value Threshold Converged? Maximum Force 0.130866 0.000450 NO RMS Force 0.020419 0.000300 NO Maximum Displacement 0.310059 0.001800 NO RMS Displacement 0.072753 0.001200 NO Predicted change in Energy=-7.217687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038628 0.543672 0.001556 2 6 0 -0.637988 0.500637 0.001100 3 6 0 0.071763 1.707438 -0.000279 4 6 0 -0.591702 2.951784 -0.002343 5 6 0 -1.992049 2.985103 -0.001801 6 6 0 -2.711143 1.778919 0.000325 7 1 0 -2.608972 -0.387340 0.002916 8 1 0 -0.108623 -0.455008 0.002875 9 1 0 -2.516086 3.943522 -0.003211 10 1 0 -3.803145 1.801210 0.000684 11 6 0 0.276196 4.208189 -0.004017 12 6 0 1.636505 1.812205 0.000410 13 16 0 1.939234 3.493984 -0.033862 14 1 0 2.027001 1.253698 -0.911293 15 1 0 2.022038 1.290524 0.935613 16 1 0 0.128967 4.774646 0.916622 17 1 0 0.106981 4.790553 -0.910938 18 8 0 2.635604 3.925593 1.172249 19 8 0 2.570928 3.885050 -1.288549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401301 0.000000 3 C 2.410001 1.400042 0.000000 4 C 2.809380 2.451587 1.410173 0.000000 5 C 2.441877 2.829498 2.427293 1.400744 0.000000 6 C 1.406454 2.435565 2.783824 2.422323 1.404272 7 H 1.091823 2.161778 3.402123 3.901174 3.428408 8 H 2.173082 1.092469 2.169958 3.440876 3.921948 9 H 3.433215 3.921827 3.420094 2.164902 1.092330 10 H 2.166777 3.421945 3.876043 3.411334 2.163719 11 C 4.334412 3.818600 2.509097 1.527024 2.576991 12 C 3.887902 2.625553 1.568245 2.502709 3.813410 13 S 4.952674 3.950117 2.584632 2.588554 3.964212 14 H 4.226911 2.915773 2.204265 3.250737 4.469642 15 H 4.233115 2.927965 2.203017 3.235921 4.456819 16 H 4.841173 4.437742 3.201835 2.164876 2.923128 17 H 4.844820 4.448615 3.214987 2.166742 2.914122 18 O 5.886965 4.880402 3.587244 3.569800 4.866014 19 O 5.837566 4.838862 3.556327 3.539426 4.825596 6 7 8 9 10 6 C 0.000000 7 H 2.168669 0.000000 8 H 3.429803 2.501265 0.000000 9 H 2.173376 4.331862 5.014278 0.000000 10 H 1.092230 2.493151 4.328975 2.499208 0.000000 11 C 3.850398 5.426153 4.679054 2.804797 4.736518 12 C 4.347775 4.781431 2.861072 4.667605 5.439661 13 S 4.956675 5.979315 4.448551 4.478047 5.986786 14 H 4.853547 5.002103 2.883794 5.357183 5.926389 15 H 4.849361 5.013124 2.908023 5.339884 5.921795 16 H 4.228499 5.914159 5.314195 2.921158 5.014158 17 H 4.223998 5.917948 5.328926 2.902053 5.005629 18 O 5.879568 6.890160 5.299800 5.284122 6.880630 19 O 5.830716 6.837584 5.261546 5.247210 6.828859 11 12 13 14 15 11 C 0.000000 12 C 2.755213 0.000000 13 S 1.810159 1.709151 0.000000 14 H 3.552110 1.138253 2.407585 0.000000 15 H 3.527555 1.138153 2.408729 1.847280 0.000000 16 H 1.090929 3.447923 2.412589 4.397827 3.965248 17 H 1.091003 3.469950 2.409877 4.024403 4.396294 18 O 2.651466 2.614921 1.458054 3.442465 2.715888 19 O 2.649573 2.613666 1.458153 2.713336 3.461177 16 17 18 19 16 H 0.000000 17 H 1.827762 0.000000 18 O 2.658847 3.388475 0.000000 19 O 3.408421 2.652086 2.461982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124365 -0.707553 0.006219 2 6 0 1.915949 -1.416999 -0.001567 3 6 0 0.714437 -0.698380 -0.010154 4 6 0 0.699901 0.711718 -0.009954 5 6 0 1.912721 1.412497 -0.002211 6 6 0 3.122140 0.698899 0.005682 7 1 0 4.071298 -1.251018 0.012684 8 1 0 1.909711 -2.509450 -0.002029 9 1 0 1.912955 2.504827 -0.002159 10 1 0 4.069677 1.242133 0.011801 11 6 0 -0.664171 1.398026 -0.019434 12 6 0 -0.708845 -1.356825 -0.020770 13 16 0 -1.781214 -0.026178 0.003751 14 1 0 -0.790563 -2.033051 0.891185 15 1 0 -0.789923 -2.000654 -0.955811 16 1 0 -0.799663 1.964557 -0.941828 17 1 0 -0.801796 1.991333 0.885736 18 8 0 -2.590137 0.017116 -1.208557 19 8 0 -2.532521 0.015618 1.252750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5120174 0.6725161 0.5953400 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9874487051 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.001047 0.000436 -0.009269 Ang= 1.07 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) = -0.908143968890E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9974 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 -0.000945594 0.005900675 -0.000007516 2 6 0.003584111 0.006354545 0.000102169 3 6 0.033924974 -0.000439738 0.000066805 4 6 0.000016111 0.014929794 0.000130137 5 6 0.001431913 -0.003541701 -0.000015757 6 6 0.004911445 -0.001697809 -0.000034403 7 1 0.000621262 0.001520679 -0.000007224 8 1 -0.001212491 0.002383032 -0.000042836 9 1 0.000756658 -0.001938512 0.000005547 10 1 0.001747926 -0.000073899 0.000004094 11 6 0.003320100 -0.049936161 -0.000301440 12 6 -0.045700575 -0.035042664 0.000626141 13 16 0.021046790 0.047140956 -0.001213286 14 1 -0.001722521 0.005368269 0.013926830 15 1 -0.001567739 0.004819049 -0.014145796 16 1 -0.003532088 0.009229417 0.000458964 17 1 -0.003738334 0.009166955 -0.000250453 18 8 -0.006602640 -0.007144145 -0.001466928 19 8 -0.006339307 -0.006998741 0.002164954 ------------------------------------------------------------------- Cartesian Forces: Max 0.049936161 RMS 0.013795678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037752042 RMS 0.005889081 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.01088 0.01481 0.02027 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04490 0.05590 0.05989 0.06789 0.07490 Eigenvalues --- 0.07704 0.08337 0.08984 0.09461 0.10310 Eigenvalues --- 0.11899 0.15085 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.19713 0.21987 0.22027 0.22654 Eigenvalues --- 0.24182 0.24674 0.27723 0.28336 0.33650 Eigenvalues --- 0.33713 0.33723 0.33726 0.36506 0.37230 Eigenvalues --- 0.37230 0.37475 0.39051 0.39757 0.40639 Eigenvalues --- 0.42313 0.45561 0.46452 0.46466 0.46901 Eigenvalues --- 0.60682 RFO step: Lambda=-1.39756462D-02 EMin= 6.73612162D-03 Quartic linear search produced a step of 0.10797. Iteration 1 RMS(Cart)= 0.02711722 RMS(Int)= 0.00072602 Iteration 2 RMS(Cart)= 0.00067747 RMS(Int)= 0.00050078 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00050078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 -0.00303 0.00083 -0.00656 -0.00575 2.64233 R2 2.65781 -0.00826 0.00160 -0.01805 -0.01642 2.64139 R3 2.06325 -0.00162 -0.00106 -0.00460 -0.00566 2.05759 R4 2.64570 -0.01014 0.00071 -0.02304 -0.02238 2.62331 R5 2.06447 -0.00267 -0.00098 -0.00781 -0.00879 2.05568 R6 2.66484 -0.00246 0.00188 -0.01073 -0.00958 2.65526 R7 2.96355 -0.03775 0.00367 -0.13477 -0.13202 2.83154 R8 2.64702 -0.00548 0.00081 -0.01279 -0.01197 2.63506 R9 2.88566 -0.01977 -0.00169 -0.07575 -0.07714 2.80852 R10 2.65369 -0.00668 0.00126 -0.01482 -0.01351 2.64018 R11 2.06420 -0.00206 -0.00101 -0.00596 -0.00697 2.05723 R12 2.06402 -0.00175 -0.00100 -0.00500 -0.00600 2.05801 R13 3.42070 -0.00802 -0.01280 -0.02766 -0.03949 3.38122 R14 2.06156 0.00566 0.00285 0.01487 0.01772 2.07928 R15 2.06170 0.00568 0.00286 0.01494 0.01780 2.07949 R16 3.22983 0.02216 0.02957 0.03006 0.05972 3.28955 R17 2.15099 -0.01438 0.00928 -0.04185 -0.03256 2.11843 R18 2.15080 -0.01436 0.00927 -0.04180 -0.03253 2.11827 R19 2.75532 -0.00648 -0.02883 -0.00577 -0.03460 2.72072 R20 2.75551 -0.00649 -0.02882 -0.00578 -0.03460 2.72091 A1 2.10007 0.00072 0.00040 0.00299 0.00331 2.10338 A2 2.08972 -0.00009 -0.00033 0.00026 -0.00003 2.08969 A3 2.09339 -0.00064 -0.00007 -0.00325 -0.00328 2.09011 A4 2.07172 0.00072 -0.00168 0.00164 -0.00022 2.07150 A5 2.10737 -0.00026 0.00098 -0.00030 0.00077 2.10814 A6 2.10409 -0.00046 0.00071 -0.00134 -0.00054 2.10355 A7 2.12011 -0.00165 0.00194 -0.00660 -0.00426 2.11585 A8 2.16929 -0.00363 0.00554 -0.00975 -0.00352 2.16578 A9 1.99378 0.00527 -0.00748 0.01636 0.00777 2.00156 A10 2.08442 0.00082 -0.00073 0.00753 0.00667 2.09110 A11 2.04724 -0.00115 -0.00339 -0.01737 -0.02068 2.02656 A12 2.15152 0.00033 0.00412 0.00984 0.01401 2.16553 A13 2.08461 -0.00029 -0.00072 -0.00354 -0.00428 2.08033 A14 2.09495 0.00042 0.00003 0.00366 0.00370 2.09864 A15 2.10363 -0.00013 0.00069 -0.00012 0.00058 2.10421 A16 2.10543 -0.00032 0.00080 -0.00202 -0.00122 2.10421 A17 2.08977 0.00012 -0.00034 0.00073 0.00039 2.09016 A18 2.08799 0.00020 -0.00045 0.00128 0.00083 2.08882 A19 1.76966 0.00635 0.01914 0.03005 0.05007 1.81972 A20 1.92793 -0.00120 -0.00357 0.00328 -0.00191 1.92602 A21 1.93045 -0.00112 -0.00339 0.00243 -0.00265 1.92780 A22 1.92066 0.00083 -0.00413 0.02062 0.01551 1.93618 A23 1.91707 0.00075 -0.00439 0.02217 0.01686 1.93393 A24 1.98604 -0.00437 -0.00098 -0.06657 -0.06763 1.91842 A25 1.81569 0.00259 0.01159 0.02167 0.03237 1.84806 A26 1.88512 0.00042 -0.00525 0.00926 0.00372 1.88883 A27 1.88359 0.00035 -0.00536 0.00861 0.00301 1.88660 A28 1.98885 -0.00047 0.00246 -0.00610 -0.00367 1.98518 A29 1.99051 -0.00046 0.00256 -0.00682 -0.00433 1.98618 A30 1.89339 -0.00211 -0.00542 -0.02239 -0.02828 1.86511 A31 1.79792 -0.01306 -0.01987 -0.05068 -0.06950 1.72842 A32 1.88426 0.00430 0.00253 0.01876 0.01919 1.90344 A33 1.88218 0.00429 0.00238 0.01914 0.01947 1.90165 A34 1.93830 -0.00005 0.00616 -0.02374 -0.01815 1.92015 A35 1.93680 -0.00016 0.00605 -0.02306 -0.01753 1.91927 A36 2.01030 0.00317 0.00088 0.05114 0.05108 2.06137 D1 0.00026 -0.00002 -0.00002 -0.00029 -0.00030 -0.00005 D2 3.14071 -0.00001 -0.00001 0.00053 0.00053 3.14125 D3 -3.14129 -0.00001 -0.00001 -0.00044 -0.00045 3.14144 D4 -0.00083 0.00000 0.00000 0.00038 0.00038 -0.00045 D5 0.00035 0.00001 0.00001 -0.00014 -0.00014 0.00022 D6 3.14158 0.00002 0.00001 0.00003 0.00004 -3.14157 D7 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14127 D8 -0.00005 0.00000 0.00000 0.00018 0.00018 0.00013 D9 -0.00095 0.00001 0.00000 0.00067 0.00065 -0.00029 D10 3.14056 -0.00006 -0.00003 0.00000 -0.00001 3.14054 D11 -3.14140 0.00000 -0.00002 -0.00016 -0.00018 -3.14158 D12 0.00010 -0.00007 -0.00004 -0.00082 -0.00085 -0.00075 D13 0.00101 0.00002 0.00003 -0.00059 -0.00055 0.00046 D14 -3.14137 -0.00001 0.00002 0.00003 0.00007 -3.14130 D15 -3.14050 0.00008 0.00006 0.00001 0.00006 -3.14044 D16 0.00030 0.00005 0.00005 0.00064 0.00068 0.00098 D17 3.12230 0.00002 0.00001 0.00049 0.00055 3.12285 D18 1.00316 -0.00103 -0.00656 -0.00854 -0.01491 0.98825 D19 -1.04057 0.00104 0.00664 0.00834 0.01481 -1.02577 D20 -0.01937 -0.00005 -0.00002 -0.00013 -0.00008 -0.01945 D21 -2.13851 -0.00109 -0.00659 -0.00917 -0.01554 -2.15405 D22 2.10094 0.00097 0.00661 0.00772 0.01417 2.11511 D23 -0.00038 -0.00004 -0.00004 0.00014 0.00010 -0.00028 D24 3.14141 -0.00002 -0.00001 0.00026 0.00025 -3.14152 D25 -3.14113 0.00000 -0.00003 -0.00051 -0.00056 3.14149 D26 0.00066 0.00002 0.00000 -0.00039 -0.00041 0.00025 D27 0.01768 0.00015 0.00018 -0.00045 -0.00032 0.01737 D28 -2.01810 -0.00359 -0.00344 -0.04099 -0.04457 -2.06267 D29 2.05039 0.00385 0.00359 0.04158 0.04525 2.09564 D30 -3.12474 0.00012 0.00016 0.00020 0.00034 -3.12440 D31 1.12267 -0.00363 -0.00346 -0.04034 -0.04392 1.07875 D32 -1.09203 0.00381 0.00358 0.04223 0.04591 -1.04612 D33 -0.00029 0.00003 0.00003 0.00022 0.00024 -0.00005 D34 -3.14152 0.00002 0.00002 0.00005 0.00007 -3.14145 D35 3.14111 0.00001 -0.00001 0.00010 0.00008 3.14119 D36 -0.00012 0.00000 -0.00001 -0.00007 -0.00009 -0.00021 D37 -0.02660 0.00013 0.00016 0.00124 0.00135 -0.02525 D38 -2.07828 0.00469 0.00204 0.04477 0.04702 -2.03126 D39 2.02248 -0.00452 -0.00188 -0.04119 -0.04330 1.97918 D40 2.01449 0.00235 0.00416 0.02885 0.03338 2.04787 D41 -0.03718 0.00691 0.00604 0.07238 0.07905 0.04187 D42 -2.21961 -0.00229 0.00211 -0.01358 -0.01127 -2.23088 D43 -2.06909 -0.00212 -0.00391 -0.02590 -0.03027 -2.09936 D44 2.16243 0.00243 -0.00203 0.01764 0.01540 2.17782 D45 -0.02000 -0.00677 -0.00596 -0.06832 -0.07492 -0.09493 D46 0.02703 -0.00008 -0.00014 -0.00092 -0.00104 0.02599 D47 2.04021 -0.00213 -0.00490 -0.01674 -0.02119 2.01903 D48 -1.98310 0.00197 0.00483 0.01396 0.01835 -1.96475 D49 2.07551 0.00182 0.00151 0.02079 0.02233 2.09785 D50 -2.19449 -0.00022 -0.00325 0.00497 0.00219 -2.19230 D51 0.06539 0.00388 0.00648 0.03568 0.04172 0.10711 D52 -2.02046 -0.00191 -0.00171 -0.02152 -0.02322 -2.04369 D53 -0.00728 -0.00395 -0.00647 -0.03734 -0.04337 -0.05065 D54 2.25259 0.00015 0.00326 -0.00663 -0.00383 2.24876 Item Value Threshold Converged? Maximum Force 0.037752 0.000450 NO RMS Force 0.005889 0.000300 NO Maximum Displacement 0.106332 0.001800 NO RMS Displacement 0.027317 0.001200 NO Predicted change in Energy=-8.339556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011645 0.560582 0.001946 2 6 0 -0.613976 0.519964 0.001276 3 6 0 0.087515 1.717878 -0.000781 4 6 0 -0.581167 2.953668 -0.002526 5 6 0 -1.975166 2.987575 -0.001650 6 6 0 -2.686098 1.784860 0.000623 7 1 0 -2.578854 -0.368837 0.003413 8 1 0 -0.084553 -0.430330 0.002624 9 1 0 -2.500457 3.941098 -0.003056 10 1 0 -3.775014 1.802100 0.001188 11 6 0 0.281220 4.164077 -0.005036 12 6 0 1.582714 1.815538 -0.000395 13 16 0 1.949091 3.516949 -0.034928 14 1 0 1.971037 1.252104 -0.888336 15 1 0 1.965770 1.288768 0.911905 16 1 0 0.106959 4.759998 0.903359 17 1 0 0.083136 4.775539 -0.898233 18 8 0 2.623976 3.900437 1.177645 19 8 0 2.562393 3.862412 -1.290980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398260 0.000000 3 C 2.397043 1.388197 0.000000 4 C 2.788037 2.433928 1.405102 0.000000 5 C 2.427269 2.818147 2.422144 1.394412 0.000000 6 C 1.397763 2.427684 2.774422 2.407667 1.397123 7 H 1.088829 2.156552 3.385841 3.876832 3.410274 8 H 2.166932 1.087819 2.155092 3.420248 3.905959 9 H 3.415676 3.906787 3.411789 2.158400 1.088640 10 H 2.156579 3.411163 3.863447 3.395112 2.155182 11 C 4.271119 3.752462 2.453860 1.486206 2.544690 12 C 3.807144 2.550287 1.498386 2.444938 3.745956 13 S 4.942560 3.943671 2.589071 2.592400 3.959941 14 H 4.139150 2.830146 2.133625 3.192761 4.401203 15 H 4.144649 2.841724 2.131895 3.177257 4.387654 16 H 4.789168 4.394473 3.173695 2.134707 2.880238 17 H 4.792107 4.405111 3.186649 2.136072 2.870067 18 O 5.833171 4.826570 3.547659 3.544307 4.834890 19 O 5.787535 4.788654 3.519753 3.516802 4.797620 6 7 8 9 10 6 C 0.000000 7 H 2.156367 0.000000 8 H 3.416885 2.495059 0.000000 9 H 2.164218 4.310653 4.994597 0.000000 10 H 1.089053 2.478664 4.313148 2.489945 0.000000 11 C 3.803378 5.359795 4.608951 2.790600 4.693827 12 C 4.268923 4.700017 2.797091 4.603292 5.357745 13 S 4.948371 5.966832 4.440511 4.469831 5.975566 14 H 4.771056 4.911636 2.801757 5.292321 5.840449 15 H 4.766174 4.922054 2.825936 5.274390 5.835196 16 H 4.179420 5.859049 5.271386 2.879375 4.963143 17 H 4.173819 5.862062 5.285900 2.858774 4.953345 18 O 5.835918 6.831908 5.241407 5.258851 6.836237 19 O 5.790606 6.783166 5.206474 5.224690 6.788027 11 12 13 14 15 11 C 0.000000 12 C 2.685059 0.000000 13 S 1.789262 1.740754 0.000000 14 H 3.480702 1.121023 2.420395 0.000000 15 H 3.456283 1.120941 2.421066 1.800622 0.000000 16 H 1.100305 3.415329 2.412261 4.357784 3.937600 17 H 1.100420 3.437507 2.410628 3.997357 4.356430 18 O 2.637564 2.611284 1.439745 3.421736 2.706412 19 O 2.635982 2.610569 1.439844 2.706573 3.439812 16 17 18 19 16 H 0.000000 17 H 1.801816 0.000000 18 O 2.673846 3.395724 0.000000 19 O 3.413201 2.671098 2.469685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.096615 -0.704784 0.006157 2 6 0 1.889605 -1.410615 -0.001581 3 6 0 0.699641 -0.695763 -0.009641 4 6 0 0.693870 0.709328 -0.009760 5 6 0 1.900879 1.407509 -0.002218 6 6 0 3.101431 0.692971 0.005708 7 1 0 4.040001 -1.248409 0.012681 8 1 0 1.880685 -2.498397 -0.001590 9 1 0 1.904624 2.496143 -0.002192 10 1 0 4.048713 1.230239 0.011763 11 6 0 -0.643278 1.357994 -0.018418 12 6 0 -0.659247 -1.327017 -0.019705 13 16 0 -1.796810 -0.009597 0.004337 14 1 0 -0.736709 -2.006505 0.868544 15 1 0 -0.735763 -1.974136 -0.931786 16 1 0 -0.769078 1.963321 -0.928596 17 1 0 -0.769539 1.990715 0.873012 18 8 0 -2.563544 0.001748 -1.214210 19 8 0 -2.510338 0.001106 1.254902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5515069 0.6813359 0.6047316 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 341.8918487325 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000124 -0.000120 Ang= 0.02 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) = -0.992492601307E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9971 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 -0.002666208 -0.001581788 0.000002373 2 6 -0.002356142 -0.004506780 0.000037687 3 6 0.010843961 -0.000765581 0.000042248 4 6 -0.009133537 0.005167625 0.000062823 5 6 -0.001175344 0.002468011 -0.000029790 6 6 -0.002390922 -0.001952401 0.000001253 7 1 -0.000194395 -0.000502414 0.000002683 8 1 -0.000348503 -0.000600191 -0.000013236 9 1 -0.000287916 0.000009393 0.000007325 10 1 -0.000486932 0.000021139 0.000000737 11 6 0.006314533 -0.009805221 -0.000255084 12 6 -0.008665518 -0.021709909 0.000272700 13 16 0.001350073 0.013752918 -0.000268102 14 1 0.003383611 0.002340948 0.005307509 15 1 0.003540521 0.002110814 -0.005352237 16 1 -0.001587612 0.006823127 0.000187528 17 1 -0.001722100 0.006754890 -0.000008805 18 8 0.002913739 0.001086725 0.007811128 19 8 0.002668691 0.000888697 -0.007808741 ------------------------------------------------------------------- Cartesian Forces: Max 0.021709909 RMS 0.005101592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015829493 RMS 0.002823153 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.43D-03 DEPred=-8.34D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 8.4853D-01 8.8481D-01 Trust test= 1.01D+00 RLast= 2.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01092 0.01479 0.02010 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04273 0.05140 0.05477 0.06987 0.07231 Eigenvalues --- 0.07935 0.08626 0.08917 0.09550 0.10780 Eigenvalues --- 0.11636 0.14402 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.19911 0.21998 0.22225 0.22619 Eigenvalues --- 0.24081 0.24674 0.27584 0.30516 0.33647 Eigenvalues --- 0.33715 0.33724 0.33726 0.35959 0.37032 Eigenvalues --- 0.37230 0.37230 0.39159 0.39757 0.41202 Eigenvalues --- 0.42346 0.45691 0.46441 0.46466 0.50610 Eigenvalues --- 0.62541 RFO step: Lambda=-3.19376518D-03 EMin= 6.49429053D-03 Quartic linear search produced a step of 0.06072. Iteration 1 RMS(Cart)= 0.01490431 RMS(Int)= 0.00029035 Iteration 2 RMS(Cart)= 0.00022812 RMS(Int)= 0.00018821 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64233 0.00350 -0.00035 0.00728 0.00692 2.64925 R2 2.64139 0.00168 -0.00100 0.00137 0.00035 2.64174 R3 2.05759 0.00053 -0.00034 0.00083 0.00048 2.05807 R4 2.62331 0.00801 -0.00136 0.01581 0.01446 2.63777 R5 2.05568 0.00035 -0.00053 -0.00010 -0.00063 2.05505 R6 2.65526 0.01077 -0.00058 0.02324 0.02261 2.67787 R7 2.83154 0.00237 -0.00802 -0.00475 -0.01296 2.81858 R8 2.63506 0.00366 -0.00073 0.00678 0.00607 2.64113 R9 2.80852 0.00674 -0.00468 0.01173 0.00719 2.81571 R10 2.64018 0.00413 -0.00082 0.00721 0.00638 2.64656 R11 2.05723 0.00015 -0.00042 -0.00052 -0.00094 2.05629 R12 2.05801 0.00049 -0.00036 0.00066 0.00029 2.05830 R13 3.38122 0.00234 -0.00240 0.00423 0.00200 3.38322 R14 2.07928 0.00410 0.00108 0.01404 0.01511 2.09439 R15 2.07949 0.00407 0.00108 0.01396 0.01504 2.09453 R16 3.28955 0.01583 0.00363 0.03248 0.03603 3.32558 R17 2.11843 -0.00421 -0.00198 -0.01497 -0.01694 2.10148 R18 2.11827 -0.00414 -0.00197 -0.01477 -0.01674 2.10153 R19 2.72072 0.00823 -0.00210 0.01421 0.01211 2.73284 R20 2.72091 0.00816 -0.00210 0.01402 0.01192 2.73283 A1 2.10338 0.00056 0.00020 0.00118 0.00135 2.10474 A2 2.08969 -0.00038 0.00000 -0.00105 -0.00104 2.08865 A3 2.09011 -0.00018 -0.00020 -0.00013 -0.00031 2.08980 A4 2.07150 0.00133 -0.00001 0.00638 0.00637 2.07787 A5 2.10814 -0.00128 0.00005 -0.00706 -0.00701 2.10112 A6 2.10355 -0.00005 -0.00003 0.00068 0.00065 2.10420 A7 2.11585 -0.00336 -0.00026 -0.01305 -0.01321 2.10265 A8 2.16578 0.00186 -0.00021 0.00755 0.00738 2.17316 A9 2.00156 0.00150 0.00047 0.00549 0.00582 2.00738 A10 2.09110 -0.00021 0.00041 0.00333 0.00368 2.09477 A11 2.02656 -0.00138 -0.00126 -0.01551 -0.01659 2.00997 A12 2.16553 0.00160 0.00085 0.01218 0.01291 2.17844 A13 2.08033 0.00088 -0.00026 0.00150 0.00125 2.08158 A14 2.09864 -0.00019 0.00022 0.00104 0.00126 2.09991 A15 2.10421 -0.00070 0.00004 -0.00254 -0.00251 2.10170 A16 2.10421 0.00080 -0.00007 0.00066 0.00056 2.10477 A17 2.09016 -0.00039 0.00002 -0.00026 -0.00022 2.08994 A18 2.08882 -0.00041 0.00005 -0.00040 -0.00034 2.08848 A19 1.81972 0.00136 0.00304 0.01725 0.02015 1.83987 A20 1.92602 0.00052 -0.00012 0.01509 0.01443 1.94045 A21 1.92780 0.00050 -0.00016 0.01444 0.01369 1.94149 A22 1.93618 0.00059 0.00094 0.01053 0.01095 1.94713 A23 1.93393 0.00067 0.00102 0.01206 0.01259 1.94651 A24 1.91842 -0.00336 -0.00411 -0.06405 -0.06790 1.85051 A25 1.84806 -0.00208 0.00197 0.00515 0.00706 1.85511 A26 1.88883 0.00337 0.00023 0.03013 0.03045 1.91928 A27 1.88660 0.00336 0.00018 0.02916 0.02946 1.91606 A28 1.98518 -0.00106 -0.00022 -0.01637 -0.01702 1.96816 A29 1.98618 -0.00117 -0.00026 -0.01752 -0.01819 1.96798 A30 1.86511 -0.00183 -0.00172 -0.02448 -0.02719 1.83792 A31 1.72842 0.00060 -0.00422 -0.01232 -0.01637 1.71205 A32 1.90344 -0.00021 0.00116 0.00300 0.00380 1.90724 A33 1.90165 -0.00014 0.00118 0.00330 0.00414 1.90579 A34 1.92015 -0.00082 -0.00110 -0.00849 -0.00965 1.91049 A35 1.91927 -0.00081 -0.00106 -0.00761 -0.00871 1.91056 A36 2.06137 0.00127 0.00310 0.01721 0.02024 2.08161 D1 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 D2 3.14125 0.00000 0.00003 0.00033 0.00037 -3.14157 D3 3.14144 0.00000 -0.00003 -0.00009 -0.00012 3.14132 D4 -0.00045 0.00000 0.00002 0.00026 0.00028 -0.00017 D5 0.00022 0.00001 -0.00001 -0.00006 -0.00007 0.00014 D6 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D7 -3.14127 0.00000 0.00000 0.00001 0.00002 -3.14126 D8 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 D9 -0.00029 -0.00001 0.00004 0.00029 0.00033 0.00004 D10 3.14054 -0.00002 0.00000 -0.00019 -0.00018 3.14036 D11 -3.14158 -0.00001 -0.00001 -0.00005 -0.00007 3.14154 D12 -0.00075 -0.00002 -0.00005 -0.00053 -0.00058 -0.00132 D13 0.00046 0.00001 -0.00003 -0.00049 -0.00053 -0.00007 D14 -3.14130 0.00002 0.00000 0.00042 0.00042 -3.14088 D15 -3.14044 0.00002 0.00000 -0.00006 -0.00007 -3.14051 D16 0.00098 0.00003 0.00004 0.00086 0.00088 0.00187 D17 3.12285 0.00007 0.00003 0.00129 0.00133 3.12418 D18 0.98825 0.00068 -0.00091 0.00134 0.00046 0.98872 D19 -1.02577 -0.00067 0.00090 -0.00070 0.00016 -1.02561 D20 -0.01945 0.00006 0.00000 0.00083 0.00084 -0.01862 D21 -2.15405 0.00067 -0.00094 0.00088 -0.00003 -2.15408 D22 2.11511 -0.00068 0.00086 -0.00115 -0.00033 2.11478 D23 -0.00028 -0.00001 0.00001 0.00040 0.00041 0.00013 D24 -3.14152 -0.00001 0.00002 0.00025 0.00027 -3.14126 D25 3.14149 -0.00002 -0.00003 -0.00059 -0.00063 3.14087 D26 0.00025 -0.00001 -0.00002 -0.00074 -0.00077 -0.00053 D27 0.01737 0.00000 -0.00002 -0.00183 -0.00186 0.01550 D28 -2.06267 -0.00173 -0.00271 -0.03152 -0.03444 -2.09711 D29 2.09564 0.00181 0.00275 0.02938 0.03232 2.12796 D30 -3.12440 0.00000 0.00002 -0.00087 -0.00086 -3.12526 D31 1.07875 -0.00173 -0.00267 -0.03057 -0.03345 1.04530 D32 -1.04612 0.00181 0.00279 0.03033 0.03331 -1.01281 D33 -0.00005 0.00000 0.00001 -0.00013 -0.00012 -0.00017 D34 -3.14145 0.00000 0.00000 -0.00013 -0.00013 -3.14158 D35 3.14119 0.00000 0.00001 0.00002 0.00003 3.14122 D36 -0.00021 0.00000 -0.00001 0.00003 0.00002 -0.00019 D37 -0.02525 0.00003 0.00008 0.00211 0.00220 -0.02306 D38 -2.03126 0.00074 0.00285 0.01613 0.01903 -2.01223 D39 1.97918 -0.00064 -0.00263 -0.01079 -0.01344 1.96574 D40 2.04787 0.00173 0.00203 0.03515 0.03733 2.08520 D41 0.04187 0.00244 0.00480 0.04917 0.05416 0.09603 D42 -2.23088 0.00106 -0.00068 0.02225 0.02169 -2.20919 D43 -2.09936 -0.00168 -0.00184 -0.03086 -0.03287 -2.13223 D44 2.17782 -0.00097 0.00093 -0.01684 -0.01604 2.16178 D45 -0.09493 -0.00235 -0.00455 -0.04376 -0.04851 -0.14344 D46 0.02599 -0.00004 -0.00006 -0.00184 -0.00190 0.02409 D47 2.01903 -0.00027 -0.00129 -0.00716 -0.00834 2.01069 D48 -1.96475 0.00011 0.00111 0.00281 0.00383 -1.96092 D49 2.09785 0.00214 0.00136 0.02936 0.03044 2.12829 D50 -2.19230 0.00191 0.00013 0.02404 0.02400 -2.16830 D51 0.10711 0.00228 0.00253 0.03401 0.03618 0.14329 D52 -2.04369 -0.00215 -0.00141 -0.03121 -0.03235 -2.07603 D53 -0.05065 -0.00237 -0.00263 -0.03653 -0.03879 -0.08944 D54 2.24876 -0.00200 -0.00023 -0.02656 -0.02661 2.22215 Item Value Threshold Converged? Maximum Force 0.015829 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.055422 0.001800 NO RMS Displacement 0.014877 0.001200 NO Predicted change in Energy=-1.716255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022905 0.554830 0.002579 2 6 0 -0.621622 0.512536 0.001276 3 6 0 0.092729 1.711738 -0.001354 4 6 0 -0.588765 2.954171 -0.002636 5 6 0 -1.986043 2.985299 -0.001355 6 6 0 -2.697734 1.779113 0.001362 7 1 0 -2.590321 -0.374762 0.004377 8 1 0 -0.100108 -0.441741 0.002211 9 1 0 -2.514243 3.936644 -0.002645 10 1 0 -3.786811 1.795857 0.002362 11 6 0 0.288963 4.158209 -0.006397 12 6 0 1.581095 1.808799 -0.001457 13 16 0 1.963777 3.526187 -0.034678 14 1 0 1.997492 1.258158 -0.873283 15 1 0 1.991921 1.293774 0.894478 16 1 0 0.106793 4.789327 0.886261 17 1 0 0.082624 4.802779 -0.884155 18 8 0 2.633812 3.894398 1.192856 19 8 0 2.576226 3.859064 -1.301744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401921 0.000000 3 C 2.411298 1.395848 0.000000 4 C 2.795286 2.441860 1.417066 0.000000 5 C 2.430752 2.824219 2.437879 1.397625 0.000000 6 C 1.397950 2.431966 2.791278 2.414235 1.400499 7 H 1.089085 2.159417 3.398863 3.884337 3.413971 8 H 2.165710 1.087484 2.162098 3.430893 3.911696 9 H 3.417324 3.912358 3.427318 2.161647 1.088142 10 H 2.156737 3.415456 3.880454 3.401356 2.158137 11 C 4.281255 3.757679 2.454333 1.490008 2.559568 12 C 3.815923 2.555830 1.491527 2.453604 3.756145 13 S 4.972322 3.970854 2.606560 2.616046 3.986822 14 H 4.174373 2.860168 2.143388 3.212975 4.428524 15 H 4.178558 2.870323 2.141060 3.197135 4.414518 16 H 4.821562 4.427723 3.203063 2.154468 2.902126 17 H 4.823341 4.436906 3.214650 2.155270 2.891704 18 O 5.852732 4.843005 3.556296 3.563457 4.857536 19 O 5.811301 4.808674 3.531258 3.538881 4.823772 6 7 8 9 10 6 C 0.000000 7 H 2.156553 0.000000 8 H 3.417580 2.491115 0.000000 9 H 2.165323 4.312082 4.999832 0.000000 10 H 1.089207 2.478544 4.312613 2.490467 0.000000 11 C 3.818444 5.370122 4.616382 2.811950 4.710915 12 C 4.278933 4.708363 2.809161 4.615140 5.367924 13 S 4.978278 5.996561 4.472743 4.496906 6.005388 14 H 4.804325 4.948206 2.838322 5.318650 5.874865 15 H 4.798549 4.957140 2.860898 5.300481 5.868706 16 H 4.208302 5.892364 5.309276 2.896040 4.990219 17 H 4.202034 5.894154 5.322032 2.875929 4.979962 18 O 5.858282 6.850530 5.262513 5.285212 6.858976 19 O 5.817124 6.806206 5.230677 5.254193 6.815113 11 12 13 14 15 11 C 0.000000 12 C 2.681298 0.000000 13 S 1.790322 1.759822 0.000000 14 H 3.475752 1.112057 2.418336 0.000000 15 H 3.452047 1.112083 2.418221 1.768128 0.000000 16 H 1.108302 3.441680 2.427352 4.374915 3.971481 17 H 1.108379 3.462440 2.426940 4.028793 4.372879 18 O 2.646908 2.623798 1.446155 3.409338 2.695236 19 O 2.645559 2.623856 1.446153 2.698745 3.427174 16 17 18 19 16 H 0.000000 17 H 1.770632 0.000000 18 O 2.698282 3.412871 0.000000 19 O 3.427952 2.698709 2.495515 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.109517 -0.706672 0.005759 2 6 0 1.899097 -1.413933 -0.001314 3 6 0 0.698266 -0.702357 -0.008804 4 6 0 0.702632 0.714702 -0.009304 5 6 0 1.914874 1.410242 -0.002181 6 6 0 3.116709 0.691260 0.005240 7 1 0 4.052373 -1.251730 0.011889 8 1 0 1.897431 -2.501415 -0.000868 9 1 0 1.923811 2.498347 -0.002216 10 1 0 4.065160 1.226780 0.010826 11 6 0 -0.643999 1.352396 -0.016686 12 6 0 -0.655261 -1.328878 -0.018277 13 16 0 -1.812842 -0.003560 0.004370 14 1 0 -0.764320 -2.010483 0.853612 15 1 0 -0.762904 -1.978805 -0.914232 16 1 0 -0.778967 1.992643 -0.911226 17 1 0 -0.777750 2.018284 0.859219 18 8 0 -2.567944 -0.002178 -1.228993 19 8 0 -2.519603 -0.002475 1.266054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5325138 0.6744277 0.5995220 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 340.9968577545 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000122 0.000302 Ang= 0.04 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) = -0.101186037867 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9971 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 0.000420938 0.000494712 -0.000006182 2 6 -0.000740886 0.002491745 -0.000009820 3 6 -0.001875653 0.000110089 0.000059872 4 6 -0.002928243 -0.000512622 -0.000022801 5 6 0.003583154 0.000212305 -0.000003772 6 6 0.000414365 -0.000837924 0.000004562 7 1 0.000129337 -0.000268866 0.000004723 8 1 0.000088398 -0.000106333 -0.000002426 9 1 0.000002366 -0.000039545 0.000004839 10 1 -0.000168331 0.000183876 -0.000000625 11 6 0.003132252 -0.001699674 -0.000144570 12 6 -0.002507675 -0.010570225 0.000089488 13 16 -0.004071523 0.006253788 -0.000145063 14 1 0.002045803 0.000088855 0.001022224 15 1 0.002236425 0.000002901 -0.000998813 16 1 -0.000515551 0.001492050 -0.000822336 17 1 -0.000531218 0.001415074 0.000877654 18 8 0.000568128 0.000636874 -0.000025876 19 8 0.000717914 0.000652919 0.000118922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010570225 RMS 0.002048028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584999 RMS 0.001108240 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.94D-03 DEPred=-1.72D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.4270D+00 5.5268D-01 Trust test= 1.13D+00 RLast= 1.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01090 0.01472 0.01995 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04112 0.04236 0.05337 0.07078 0.07116 Eigenvalues --- 0.08041 0.08727 0.08765 0.09747 0.10980 Eigenvalues --- 0.11886 0.14261 0.15991 0.16000 0.16001 Eigenvalues --- 0.16013 0.19832 0.21998 0.22429 0.23615 Eigenvalues --- 0.23800 0.24673 0.28232 0.30361 0.33617 Eigenvalues --- 0.33716 0.33724 0.33726 0.35340 0.37230 Eigenvalues --- 0.37230 0.37584 0.39757 0.40005 0.41526 Eigenvalues --- 0.42341 0.45713 0.46389 0.46713 0.51886 Eigenvalues --- 0.58760 RFO step: Lambda=-5.97099839D-04 EMin= 6.38222753D-03 Quartic linear search produced a step of 0.23272. Iteration 1 RMS(Cart)= 0.00948121 RMS(Int)= 0.00013310 Iteration 2 RMS(Cart)= 0.00009782 RMS(Int)= 0.00009273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64925 -0.00111 0.00161 -0.00349 -0.00188 2.64736 R2 2.64174 -0.00095 0.00008 -0.00345 -0.00337 2.63837 R3 2.05807 0.00016 0.00011 0.00008 0.00020 2.05827 R4 2.63777 -0.00180 0.00336 -0.00712 -0.00375 2.63402 R5 2.05505 0.00014 -0.00015 -0.00019 -0.00033 2.05471 R6 2.67787 0.00093 0.00526 0.00021 0.00548 2.68335 R7 2.81858 0.00173 -0.00302 -0.00037 -0.00345 2.81513 R8 2.64113 -0.00328 0.00141 -0.00997 -0.00855 2.63258 R9 2.81571 0.00033 0.00167 -0.00635 -0.00462 2.81109 R10 2.64656 0.00004 0.00148 -0.00107 0.00041 2.64697 R11 2.05629 -0.00004 -0.00022 -0.00066 -0.00088 2.05541 R12 2.05830 0.00017 0.00007 0.00010 0.00017 2.05847 R13 3.38322 -0.00266 0.00047 -0.02113 -0.02062 3.36260 R14 2.09439 0.00027 0.00352 0.00167 0.00519 2.09958 R15 2.09453 0.00023 0.00350 0.00153 0.00503 2.09957 R16 3.32558 0.00758 0.00839 0.01727 0.02561 3.35120 R17 2.10148 -0.00008 -0.00394 -0.00127 -0.00522 2.09627 R18 2.10153 0.00002 -0.00390 -0.00095 -0.00485 2.09668 R19 2.73284 0.00040 0.00282 -0.00348 -0.00066 2.73218 R20 2.73283 0.00035 0.00277 -0.00363 -0.00086 2.73198 A1 2.10474 -0.00037 0.00032 -0.00158 -0.00127 2.10346 A2 2.08865 -0.00007 -0.00024 -0.00105 -0.00129 2.08736 A3 2.08980 0.00045 -0.00007 0.00263 0.00256 2.09236 A4 2.07787 0.00074 0.00148 0.00349 0.00497 2.08284 A5 2.10112 -0.00034 -0.00163 -0.00129 -0.00293 2.09819 A6 2.10420 -0.00040 0.00015 -0.00220 -0.00205 2.10215 A7 2.10265 -0.00062 -0.00307 -0.00315 -0.00619 2.09645 A8 2.17316 -0.00030 0.00172 -0.00093 0.00080 2.17396 A9 2.00738 0.00092 0.00136 0.00408 0.00539 2.01277 A10 2.09477 0.00006 0.00086 0.00133 0.00216 2.09693 A11 2.00997 0.00151 -0.00386 0.00330 -0.00049 2.00949 A12 2.17844 -0.00157 0.00300 -0.00463 -0.00167 2.17677 A13 2.08158 0.00044 0.00029 0.00130 0.00159 2.08317 A14 2.09991 -0.00020 0.00029 -0.00050 -0.00021 2.09969 A15 2.10170 -0.00024 -0.00058 -0.00079 -0.00138 2.10032 A16 2.10477 -0.00024 0.00013 -0.00139 -0.00126 2.10351 A17 2.08994 0.00031 -0.00005 0.00211 0.00206 2.09199 A18 2.08848 -0.00006 -0.00008 -0.00072 -0.00080 2.08769 A19 1.83987 -0.00076 0.00469 -0.00174 0.00284 1.84272 A20 1.94045 0.00040 0.00336 0.00458 0.00775 1.94820 A21 1.94149 0.00039 0.00319 0.00401 0.00700 1.94849 A22 1.94713 0.00062 0.00255 0.00724 0.00961 1.95674 A23 1.94651 0.00064 0.00293 0.00762 0.01039 1.95690 A24 1.85051 -0.00122 -0.01580 -0.02085 -0.03653 1.81399 A25 1.85511 -0.00364 0.00164 -0.01435 -0.01265 1.84246 A26 1.91928 0.00235 0.00709 0.01907 0.02610 1.94539 A27 1.91606 0.00238 0.00686 0.01870 0.02550 1.94156 A28 1.96816 0.00031 -0.00396 -0.00431 -0.00835 1.95982 A29 1.96798 0.00023 -0.00423 -0.00515 -0.00943 1.95855 A30 1.83792 -0.00134 -0.00633 -0.01184 -0.01887 1.81905 A31 1.71205 0.00197 -0.00381 0.00877 0.00497 1.71702 A32 1.90724 -0.00050 0.00088 -0.00202 -0.00118 1.90606 A33 1.90579 -0.00043 0.00096 -0.00164 -0.00073 1.90505 A34 1.91049 -0.00017 -0.00225 0.00176 -0.00049 1.91000 A35 1.91056 -0.00014 -0.00203 0.00255 0.00052 1.91107 A36 2.08161 -0.00029 0.00471 -0.00649 -0.00179 2.07982 D1 -0.00008 0.00000 -0.00001 0.00007 0.00006 -0.00002 D2 -3.14157 0.00000 0.00009 -0.00006 0.00003 -3.14155 D3 3.14132 0.00001 -0.00003 0.00022 0.00019 3.14152 D4 -0.00017 0.00000 0.00006 0.00009 0.00015 -0.00002 D5 0.00014 0.00001 -0.00002 0.00013 0.00011 0.00026 D6 3.14155 0.00000 -0.00002 0.00006 0.00004 -3.14159 D7 -3.14126 0.00000 0.00000 -0.00002 -0.00002 -3.14127 D8 0.00015 0.00000 0.00001 -0.00009 -0.00009 0.00006 D9 0.00004 -0.00001 0.00008 -0.00029 -0.00021 -0.00017 D10 3.14036 -0.00001 -0.00004 -0.00022 -0.00025 3.14011 D11 3.14154 -0.00001 -0.00002 -0.00016 -0.00017 3.14136 D12 -0.00132 0.00000 -0.00013 -0.00009 -0.00022 -0.00154 D13 -0.00007 0.00002 -0.00012 0.00032 0.00019 0.00012 D14 -3.14088 0.00002 0.00010 0.00039 0.00048 -3.14041 D15 -3.14051 0.00001 -0.00002 0.00025 0.00023 -3.14028 D16 0.00187 0.00001 0.00021 0.00033 0.00052 0.00238 D17 3.12418 0.00004 0.00031 0.00120 0.00150 3.12568 D18 0.98872 0.00055 0.00011 0.00425 0.00453 0.99325 D19 -1.02561 -0.00054 0.00004 -0.00306 -0.00321 -1.02881 D20 -0.01862 0.00005 0.00019 0.00126 0.00145 -0.01717 D21 -2.15408 0.00055 -0.00001 0.00432 0.00448 -2.14960 D22 2.11478 -0.00054 -0.00008 -0.00299 -0.00325 2.11152 D23 0.00013 -0.00001 0.00010 -0.00011 -0.00001 0.00012 D24 -3.14126 -0.00001 0.00006 -0.00018 -0.00012 -3.14138 D25 3.14087 -0.00001 -0.00015 -0.00019 -0.00033 3.14054 D26 -0.00053 0.00000 -0.00018 -0.00026 -0.00044 -0.00097 D27 0.01550 0.00001 -0.00043 -0.00144 -0.00188 0.01362 D28 -2.09711 -0.00049 -0.00802 -0.01164 -0.01973 -2.11685 D29 2.12796 0.00052 0.00752 0.00891 0.01650 2.14446 D30 -3.12526 0.00001 -0.00020 -0.00136 -0.00158 -3.12684 D31 1.04530 -0.00050 -0.00778 -0.01157 -0.01943 1.02587 D32 -1.01281 0.00052 0.00775 0.00899 0.01680 -0.99601 D33 -0.00017 0.00000 -0.00003 -0.00011 -0.00014 -0.00031 D34 -3.14158 0.00000 -0.00003 -0.00004 -0.00007 3.14154 D35 3.14122 0.00000 0.00001 -0.00004 -0.00003 3.14119 D36 -0.00019 0.00000 0.00001 0.00004 0.00004 -0.00014 D37 -0.02306 0.00000 0.00051 0.00180 0.00232 -0.02073 D38 -2.01223 -0.00053 0.00443 -0.00342 0.00102 -2.01121 D39 1.96574 0.00059 -0.00313 0.00800 0.00488 1.97061 D40 2.08520 0.00036 0.00869 0.01029 0.01903 2.10423 D41 0.09603 -0.00018 0.01260 0.00506 0.01773 0.11375 D42 -2.20919 0.00094 0.00505 0.01648 0.02159 -2.18761 D43 -2.13223 -0.00035 -0.00765 -0.00620 -0.01392 -2.14615 D44 2.16178 -0.00088 -0.00373 -0.01143 -0.01522 2.14656 D45 -0.14344 0.00024 -0.01129 0.00000 -0.01136 -0.15480 D46 0.02409 -0.00002 -0.00044 -0.00177 -0.00221 0.02188 D47 2.01069 0.00025 -0.00194 0.00049 -0.00144 2.00925 D48 -1.96092 -0.00038 0.00089 -0.00468 -0.00380 -1.96471 D49 2.12829 0.00066 0.00709 0.00975 0.01672 2.14501 D50 -2.16830 0.00093 0.00559 0.01201 0.01749 -2.15080 D51 0.14329 0.00030 0.00842 0.00684 0.01513 0.15842 D52 -2.07603 -0.00069 -0.00753 -0.01237 -0.01979 -2.09582 D53 -0.08944 -0.00042 -0.00903 -0.01011 -0.01901 -0.10845 D54 2.22215 -0.00105 -0.00619 -0.01528 -0.02138 2.20077 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.043442 0.001800 NO RMS Displacement 0.009470 0.001200 NO Predicted change in Energy=-3.661758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026601 0.556723 0.003127 2 6 0 -0.626379 0.512433 0.001106 3 6 0 0.094629 1.705324 -0.001858 4 6 0 -0.587979 2.950454 -0.003017 5 6 0 -1.980653 2.984803 -0.001057 6 6 0 -2.697245 1.781271 0.002210 7 1 0 -2.594213 -0.372870 0.005373 8 1 0 -0.109128 -0.443960 0.001791 9 1 0 -2.506156 3.937106 -0.002139 10 1 0 -3.786320 1.803217 0.003803 11 6 0 0.289162 4.151890 -0.007804 12 6 0 1.581695 1.793913 -0.002402 13 16 0 1.955126 3.527242 -0.033737 14 1 0 2.020184 1.253369 -0.866160 15 1 0 2.014910 1.287404 0.884617 16 1 0 0.099484 4.800826 0.873861 17 1 0 0.076013 4.811352 -0.876190 18 8 0 2.621389 3.898099 1.194643 19 8 0 2.568965 3.865787 -1.298111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400924 0.000000 3 C 2.412245 1.393861 0.000000 4 C 2.792780 2.438327 1.419966 0.000000 5 C 2.428518 2.818985 2.438004 1.393099 0.000000 6 C 1.396166 2.428670 2.792909 2.411643 1.400715 7 H 1.089188 2.157811 3.398354 3.881949 3.413277 8 H 2.162885 1.087307 2.158924 3.428027 3.906281 9 H 3.414233 3.906655 3.427088 2.157054 1.087674 10 H 2.156469 3.413409 3.882187 3.397880 2.157916 11 C 4.276459 3.752857 2.454295 1.487564 2.552293 12 C 3.814508 2.552997 1.489703 2.458673 3.756135 13 S 4.967846 3.969188 2.604199 2.607875 3.973119 14 H 4.197314 2.881915 2.158482 3.229184 4.444431 15 H 4.200563 2.890948 2.155916 3.213823 4.430588 16 H 4.826057 4.436089 3.216992 2.159953 2.896617 17 H 4.826598 4.443389 3.226796 2.160152 2.886523 18 O 5.847078 4.840998 3.553082 3.554218 4.841756 19 O 5.810538 4.810735 3.531319 3.532902 4.812225 6 7 8 9 10 6 C 0.000000 7 H 2.156606 0.000000 8 H 3.413210 2.486104 0.000000 9 H 2.164292 4.310882 4.993946 0.000000 10 H 1.089297 2.481225 4.309472 2.488441 0.000000 11 C 3.812946 5.365396 4.613086 2.803563 4.703823 12 C 4.278961 4.704595 2.804813 4.615604 5.368027 13 S 4.969333 5.992403 4.475808 4.480182 5.994821 14 H 4.825649 4.969596 2.858013 5.332610 5.897004 15 H 4.819435 4.977307 2.878983 5.314818 5.890345 16 H 4.207039 5.897237 5.320884 2.881449 4.984188 17 H 4.200469 5.897747 5.331363 2.862843 4.974021 18 O 5.847284 6.845293 5.266127 5.265503 6.845829 19 O 5.811111 6.806151 5.237924 5.238462 6.807262 11 12 13 14 15 11 C 0.000000 12 C 2.689001 0.000000 13 S 1.779409 1.773376 0.000000 14 H 3.483480 1.109296 2.422325 0.000000 15 H 3.461199 1.109517 2.421533 1.751116 0.000000 16 H 1.111049 3.465013 2.426759 4.393314 4.001638 17 H 1.111043 3.483608 2.426877 4.054521 4.390668 18 O 2.636204 2.634668 1.445807 3.406310 2.698084 19 O 2.635194 2.635570 1.445701 2.704158 3.423352 16 17 18 19 16 H 0.000000 17 H 1.750240 0.000000 18 O 2.697744 3.406071 0.000000 19 O 3.419078 2.699429 2.493514 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110111 -0.699060 0.005486 2 6 0 1.902735 -1.409550 -0.000699 3 6 0 0.697922 -0.708677 -0.007815 4 6 0 0.699646 0.711288 -0.008548 5 6 0 1.905166 1.409434 -0.002299 6 6 0 3.111211 0.697106 0.004539 7 1 0 4.054037 -1.242478 0.011130 8 1 0 1.907609 -2.496845 0.000112 9 1 0 1.909492 2.497099 -0.002644 10 1 0 4.056289 1.238745 0.009389 11 6 0 -0.646277 1.344770 -0.014821 12 6 0 -0.649376 -1.344229 -0.016639 13 16 0 -1.808644 -0.002390 0.004103 14 1 0 -0.781409 -2.027697 0.847060 15 1 0 -0.779824 -1.997652 -0.903797 16 1 0 -0.784412 2.003979 -0.898445 17 1 0 -0.782143 2.026821 0.851645 18 8 0 -2.561804 0.001792 -1.230033 19 8 0 -2.519217 0.001931 1.263118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5306914 0.6761668 0.6005839 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 341.0821225513 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000137 -0.000527 Ang= 0.06 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) = -0.101585590368 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9971 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 -0.001014534 -0.000038623 0.000002861 2 6 0.001010251 0.000790572 -0.000005652 3 6 -0.001610868 0.000385081 0.000059916 4 6 0.000688579 -0.002082917 -0.000018763 5 6 0.000617581 0.000823661 0.000009060 6 6 -0.000787546 -0.000946810 -0.000000968 7 1 -0.000028191 -0.000207599 0.000000080 8 1 0.000334999 -0.000468773 0.000000240 9 1 -0.000369129 0.000302826 0.000001279 10 1 -0.000155824 0.000119110 0.000001005 11 6 0.000127220 0.003273800 -0.000020738 12 6 0.000454182 -0.002616282 0.000031450 13 16 -0.001933035 0.001814849 -0.000057275 14 1 0.000312928 -0.000442467 -0.000350688 15 1 0.000498949 -0.000483828 0.000327655 16 1 -0.000064199 -0.000269329 -0.000272236 17 1 -0.000040327 -0.000291981 0.000263090 18 8 0.000921023 0.000183015 0.000347097 19 8 0.001037942 0.000155698 -0.000317414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273800 RMS 0.000856285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805957 RMS 0.000469944 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.00D-04 DEPred=-3.66D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0509D-01 Trust test= 1.09D+00 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.01089 0.01472 0.01987 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04028 0.04324 0.05292 0.06961 0.07124 Eigenvalues --- 0.08020 0.08705 0.08791 0.09569 0.10994 Eigenvalues --- 0.11840 0.14303 0.15975 0.16000 0.16007 Eigenvalues --- 0.16018 0.20306 0.21993 0.22125 0.22791 Eigenvalues --- 0.23849 0.24649 0.28017 0.30352 0.33705 Eigenvalues --- 0.33716 0.33725 0.33779 0.35165 0.37229 Eigenvalues --- 0.37230 0.37443 0.39757 0.39843 0.41825 Eigenvalues --- 0.42682 0.45110 0.46106 0.47032 0.49231 Eigenvalues --- 0.59497 RFO step: Lambda=-7.13293846D-05 EMin= 6.34825506D-03 Quartic linear search produced a step of 0.10081. Iteration 1 RMS(Cart)= 0.00262796 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64736 0.00114 -0.00019 0.00263 0.00244 2.64980 R2 2.63837 0.00012 -0.00034 0.00028 -0.00006 2.63831 R3 2.05827 0.00019 0.00002 0.00051 0.00053 2.05880 R4 2.63402 -0.00024 -0.00038 -0.00083 -0.00121 2.63281 R5 2.05471 0.00057 -0.00003 0.00168 0.00165 2.05636 R6 2.68335 -0.00010 0.00055 -0.00065 -0.00009 2.68325 R7 2.81513 0.00101 -0.00035 0.00202 0.00167 2.81680 R8 2.63258 0.00060 -0.00086 0.00143 0.00056 2.63314 R9 2.81109 0.00173 -0.00047 0.00523 0.00477 2.81585 R10 2.64697 0.00122 0.00004 0.00273 0.00277 2.64974 R11 2.05541 0.00044 -0.00009 0.00131 0.00123 2.05663 R12 2.05847 0.00016 0.00002 0.00040 0.00042 2.05889 R13 3.36260 0.00049 -0.00208 0.00245 0.00038 3.36297 R14 2.09958 -0.00036 0.00052 -0.00085 -0.00033 2.09925 R15 2.09957 -0.00037 0.00051 -0.00087 -0.00036 2.09921 R16 3.35120 0.00281 0.00258 0.00421 0.00679 3.35799 R17 2.09627 0.00061 -0.00053 0.00142 0.00089 2.09716 R18 2.09668 0.00068 -0.00049 0.00160 0.00111 2.09779 R19 2.73218 0.00077 -0.00007 0.00139 0.00132 2.73350 R20 2.73198 0.00075 -0.00009 0.00136 0.00128 2.73325 A1 2.10346 -0.00021 -0.00013 -0.00066 -0.00079 2.10268 A2 2.08736 0.00002 -0.00013 -0.00017 -0.00031 2.08705 A3 2.09236 0.00019 0.00026 0.00084 0.00109 2.09346 A4 2.08284 0.00024 0.00050 0.00081 0.00131 2.08415 A5 2.09819 -0.00005 -0.00030 0.00010 -0.00020 2.09800 A6 2.10215 -0.00020 -0.00021 -0.00090 -0.00111 2.10104 A7 2.09645 0.00021 -0.00062 0.00057 -0.00005 2.09640 A8 2.17396 -0.00046 0.00008 -0.00162 -0.00154 2.17243 A9 2.01277 0.00025 0.00054 0.00105 0.00159 2.01436 A10 2.09693 -0.00014 0.00022 -0.00059 -0.00038 2.09655 A11 2.00949 0.00084 -0.00005 0.00276 0.00272 2.01220 A12 2.17677 -0.00070 -0.00017 -0.00217 -0.00234 2.17443 A13 2.08317 0.00015 0.00016 0.00071 0.00087 2.08405 A14 2.09969 0.00011 -0.00002 0.00087 0.00084 2.10054 A15 2.10032 -0.00026 -0.00014 -0.00158 -0.00172 2.09860 A16 2.10351 -0.00026 -0.00013 -0.00083 -0.00096 2.10255 A17 2.09199 0.00025 0.00021 0.00117 0.00138 2.09337 A18 2.08769 0.00001 -0.00008 -0.00034 -0.00042 2.08726 A19 1.84272 -0.00084 0.00029 -0.00430 -0.00402 1.83870 A20 1.94820 0.00018 0.00078 -0.00008 0.00069 1.94890 A21 1.94849 0.00020 0.00071 -0.00012 0.00058 1.94907 A22 1.95674 0.00032 0.00097 0.00221 0.00317 1.95992 A23 1.95690 0.00031 0.00105 0.00198 0.00302 1.95992 A24 1.81399 -0.00012 -0.00368 0.00053 -0.00315 1.81083 A25 1.84246 -0.00086 -0.00128 -0.00271 -0.00398 1.83848 A26 1.94539 0.00029 0.00263 0.00092 0.00354 1.94893 A27 1.94156 0.00034 0.00257 0.00103 0.00359 1.94514 A28 1.95982 0.00031 -0.00084 0.00179 0.00095 1.96077 A29 1.95855 0.00027 -0.00095 0.00164 0.00070 1.95925 A30 1.81905 -0.00030 -0.00190 -0.00246 -0.00442 1.81464 A31 1.71702 0.00061 0.00050 0.00324 0.00374 1.72076 A32 1.90606 0.00016 -0.00012 0.00240 0.00229 1.90835 A33 1.90505 0.00021 -0.00007 0.00252 0.00245 1.90750 A34 1.91000 -0.00019 -0.00005 -0.00149 -0.00155 1.90845 A35 1.91107 -0.00020 0.00005 -0.00137 -0.00133 1.90974 A36 2.07982 -0.00040 -0.00018 -0.00390 -0.00409 2.07573 D1 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D2 -3.14155 0.00000 0.00000 -0.00003 -0.00002 -3.14157 D3 3.14152 0.00000 0.00002 0.00001 0.00003 3.14155 D4 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D5 0.00026 0.00000 0.00001 0.00003 0.00004 0.00029 D6 -3.14159 0.00000 0.00000 0.00006 0.00007 -3.14152 D7 -3.14127 0.00000 0.00000 0.00001 0.00000 -3.14127 D8 0.00006 0.00000 -0.00001 0.00004 0.00003 0.00010 D9 -0.00017 -0.00001 -0.00002 -0.00011 -0.00013 -0.00030 D10 3.14011 0.00001 -0.00003 -0.00001 -0.00004 3.14007 D11 3.14136 0.00000 -0.00002 -0.00009 -0.00011 3.14125 D12 -0.00154 0.00001 -0.00002 0.00001 -0.00001 -0.00156 D13 0.00012 0.00001 0.00002 0.00022 0.00023 0.00035 D14 -3.14041 0.00001 0.00005 0.00010 0.00015 -3.14026 D15 -3.14028 0.00000 0.00002 0.00013 0.00015 -3.14013 D16 0.00238 0.00000 0.00005 0.00001 0.00006 0.00244 D17 3.12568 0.00001 0.00015 0.00086 0.00101 3.12669 D18 0.99325 0.00002 0.00046 -0.00012 0.00035 0.99360 D19 -1.02881 -0.00001 -0.00032 0.00172 0.00138 -1.02744 D20 -0.01717 0.00002 0.00015 0.00095 0.00110 -0.01607 D21 -2.14960 0.00003 0.00045 -0.00003 0.00044 -2.14916 D22 2.11152 0.00000 -0.00033 0.00182 0.00147 2.11299 D23 0.00012 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D24 -3.14138 0.00000 -0.00001 -0.00013 -0.00014 -3.14152 D25 3.14054 0.00000 -0.00003 -0.00007 -0.00010 3.14044 D26 -0.00097 0.00000 -0.00004 0.00000 -0.00004 -0.00101 D27 0.01362 0.00000 -0.00019 -0.00096 -0.00115 0.01248 D28 -2.11685 0.00004 -0.00199 -0.00084 -0.00284 -2.11968 D29 2.14446 -0.00005 0.00166 -0.00138 0.00029 2.14475 D30 -3.12684 0.00000 -0.00016 -0.00108 -0.00124 -3.12808 D31 1.02587 0.00004 -0.00196 -0.00097 -0.00293 1.02295 D32 -0.99601 -0.00005 0.00169 -0.00150 0.00020 -0.99581 D33 -0.00031 0.00000 -0.00001 0.00008 0.00006 -0.00025 D34 3.14154 0.00000 -0.00001 0.00004 0.00003 3.14157 D35 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D36 -0.00014 0.00000 0.00000 -0.00003 -0.00002 -0.00017 D37 -0.02073 0.00002 0.00023 0.00132 0.00155 -0.01918 D38 -2.01121 -0.00010 0.00010 0.00075 0.00085 -2.01036 D39 1.97061 0.00013 0.00049 0.00204 0.00254 1.97315 D40 2.10423 -0.00013 0.00192 -0.00030 0.00162 2.10585 D41 0.11375 -0.00024 0.00179 -0.00087 0.00092 0.11467 D42 -2.18761 -0.00001 0.00218 0.00042 0.00260 -2.18501 D43 -2.14615 0.00014 -0.00140 0.00311 0.00171 -2.14443 D44 2.14656 0.00002 -0.00153 0.00255 0.00101 2.14757 D45 -0.15480 0.00025 -0.00115 0.00384 0.00270 -0.15210 D46 0.02188 -0.00001 -0.00022 -0.00128 -0.00151 0.02037 D47 2.00925 0.00038 -0.00014 0.00236 0.00222 2.01147 D48 -1.96471 -0.00046 -0.00038 -0.00511 -0.00549 -1.97020 D49 2.14501 -0.00004 0.00169 -0.00089 0.00079 2.14580 D50 -2.15080 0.00036 0.00176 0.00276 0.00451 -2.14629 D51 0.15842 -0.00048 0.00153 -0.00471 -0.00319 0.15523 D52 -2.09582 -0.00003 -0.00199 -0.00173 -0.00372 -2.09954 D53 -0.10845 0.00036 -0.00192 0.00192 0.00000 -0.10845 D54 2.20077 -0.00048 -0.00216 -0.00555 -0.00770 2.19307 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.010396 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-3.897945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028174 0.556081 0.003533 2 6 0 -0.626626 0.512944 0.001100 3 6 0 0.094594 1.704959 -0.002123 4 6 0 -0.587491 2.950319 -0.003296 5 6 0 -1.980462 2.984707 -0.000808 6 6 0 -2.698881 1.780558 0.002765 7 1 0 -2.594856 -0.374411 0.006012 8 1 0 -0.108333 -0.443876 0.001692 9 1 0 -2.507061 3.937146 -0.001765 10 1 0 -3.788148 1.803941 0.004737 11 6 0 0.288347 4.155821 -0.008576 12 6 0 1.582718 1.790637 -0.003055 13 16 0 1.953447 3.528246 -0.032963 14 1 0 2.023682 1.250244 -0.866253 15 1 0 2.019109 1.282791 0.882374 16 1 0 0.095987 4.806327 0.871132 17 1 0 0.073693 4.815083 -0.876499 18 8 0 2.622316 3.896736 1.195537 19 8 0 2.573021 3.866127 -1.295487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402215 0.000000 3 C 2.413731 1.393222 0.000000 4 C 2.794279 2.437693 1.419916 0.000000 5 C 2.429099 2.818243 2.437953 1.393398 0.000000 6 C 1.396135 2.429216 2.794502 2.413782 1.402182 7 H 1.089471 2.159016 3.399556 3.883739 3.414850 8 H 2.164650 1.088179 2.158399 3.427853 3.906413 9 H 3.414815 3.906559 3.428012 2.158374 1.088323 10 H 2.157467 3.414954 3.884010 3.399773 2.159159 11 C 4.280718 3.756038 2.458517 1.490086 2.553246 12 C 3.816113 2.552198 1.490589 2.460624 3.757934 13 S 4.968743 3.968624 2.603970 2.606002 3.971412 14 H 4.201896 2.884449 2.162144 3.233137 4.448655 15 H 4.204875 2.892960 2.159703 3.218606 4.435437 16 H 4.830050 4.439849 3.221965 2.162529 2.896587 17 H 4.830259 4.446237 3.230765 2.162636 2.887328 18 O 5.848753 4.840697 3.553541 3.554682 4.842376 19 O 5.815055 4.812766 3.533559 3.535152 4.815320 6 7 8 9 10 6 C 0.000000 7 H 2.157480 0.000000 8 H 3.414534 2.487496 0.000000 9 H 2.165107 4.312457 4.994723 0.000000 10 H 1.089520 2.483780 4.312045 2.488330 0.000000 11 C 3.816482 5.369923 4.616782 2.803956 4.706307 12 C 4.281615 4.705277 2.802272 4.618852 5.370889 13 S 4.969894 5.993271 4.475477 4.479320 5.995045 14 H 4.831048 4.973051 2.858122 5.338016 5.902760 15 H 4.825030 4.980261 2.878019 5.321045 5.896277 16 H 4.209587 5.901619 5.325627 2.879806 4.985124 17 H 4.203405 5.901764 5.334886 2.862905 4.975678 18 O 5.849449 6.846644 5.265228 5.267416 6.847762 19 O 5.816185 6.810507 5.239128 5.242709 6.812318 11 12 13 14 15 11 C 0.000000 12 C 2.696206 0.000000 13 S 1.779608 1.776969 0.000000 14 H 3.491329 1.109768 2.426643 0.000000 15 H 3.470394 1.110103 2.425741 1.748936 0.000000 16 H 1.110877 3.474041 2.429205 4.402299 4.014203 17 H 1.110852 3.491036 2.429193 4.063328 4.399473 18 O 2.639020 2.636861 1.446507 3.407823 2.700858 19 O 2.638143 2.637943 1.446376 2.707186 3.423963 16 17 18 19 16 H 0.000000 17 H 1.747795 0.000000 18 O 2.704613 3.410597 0.000000 19 O 3.422559 2.706050 2.491699 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.111739 -0.699148 0.005213 2 6 0 1.902592 -1.409175 -0.000522 3 6 0 0.698060 -0.709087 -0.007260 4 6 0 0.699316 0.710829 -0.007919 5 6 0 1.905132 1.409066 -0.002249 6 6 0 3.113028 0.696985 0.004181 7 1 0 4.055243 -1.243868 0.010532 8 1 0 1.906679 -2.497346 0.000328 9 1 0 1.910433 2.497375 -0.002663 10 1 0 4.057627 1.239911 0.008605 11 6 0 -0.647373 1.348601 -0.013588 12 6 0 -0.648818 -1.347604 -0.015625 13 16 0 -1.807660 -0.000634 0.003828 14 1 0 -0.783080 -2.032157 0.847477 15 1 0 -0.781532 -2.003672 -0.901226 16 1 0 -0.783937 2.010526 -0.895207 17 1 0 -0.781710 2.031168 0.852465 18 8 0 -2.562056 0.000332 -1.230379 19 8 0 -2.522846 0.000344 1.261011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278796 0.6758073 0.6000265 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 340.9586269937 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000085 -0.000001 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) = -0.101631568325 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9971 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 -0.000244228 0.000261249 0.000001395 2 6 0.000101697 0.000113062 0.000000256 3 6 -0.000515326 0.000436621 0.000049863 4 6 0.000401147 -0.000648707 -0.000008342 5 6 0.000386367 0.000158643 0.000000753 6 6 0.000092587 -0.000334286 -0.000000025 7 1 0.000079559 -0.000001503 -0.000001135 8 1 0.000021410 -0.000147586 0.000001435 9 1 -0.000102287 0.000002215 0.000001336 10 1 0.000066795 0.000083923 0.000000252 11 6 -0.000302961 0.001247981 -0.000023231 12 6 -0.000029555 -0.001061252 0.000060123 13 16 -0.000483319 0.000876331 -0.000020507 14 1 -0.000087391 -0.000028873 -0.000189564 15 1 0.000072787 -0.000065285 0.000108335 16 1 0.000085292 -0.000488572 -0.000160884 17 1 0.000094814 -0.000493073 0.000139910 18 8 0.000122463 0.000056751 -0.000001207 19 8 0.000240148 0.000032358 0.000041238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247981 RMS 0.000324638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005799 RMS 0.000151778 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.60D-05 DEPred=-3.90D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.4270D+00 6.5791D-02 Trust test= 1.18D+00 RLast= 2.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00634 0.01088 0.01473 0.01965 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.04001 0.04610 0.05294 0.06777 0.07098 Eigenvalues --- 0.07896 0.08643 0.08764 0.09552 0.10956 Eigenvalues --- 0.11139 0.14338 0.15807 0.16000 0.16009 Eigenvalues --- 0.16045 0.20314 0.21812 0.22024 0.22509 Eigenvalues --- 0.23839 0.24671 0.28469 0.30805 0.33551 Eigenvalues --- 0.33718 0.33725 0.33736 0.35370 0.37202 Eigenvalues --- 0.37230 0.37371 0.38293 0.39758 0.40452 Eigenvalues --- 0.42715 0.43464 0.46130 0.47157 0.48010 Eigenvalues --- 0.62794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.97984143D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21881 -0.21881 Iteration 1 RMS(Cart)= 0.00123116 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64980 -0.00001 0.00053 -0.00020 0.00034 2.65014 R2 2.63831 -0.00030 -0.00001 -0.00068 -0.00069 2.63762 R3 2.05880 -0.00004 0.00012 -0.00021 -0.00009 2.05871 R4 2.63281 -0.00005 -0.00026 0.00027 0.00000 2.63281 R5 2.05636 0.00014 0.00036 0.00028 0.00064 2.05700 R6 2.68325 -0.00042 -0.00002 -0.00089 -0.00091 2.68234 R7 2.81680 0.00001 0.00037 -0.00013 0.00024 2.81704 R8 2.63314 -0.00027 0.00012 -0.00070 -0.00057 2.63257 R9 2.81585 0.00000 0.00104 -0.00052 0.00052 2.81637 R10 2.64974 0.00001 0.00061 -0.00022 0.00039 2.65013 R11 2.05663 0.00005 0.00027 0.00001 0.00028 2.05691 R12 2.05889 -0.00006 0.00009 -0.00028 -0.00019 2.05871 R13 3.36297 -0.00015 0.00008 -0.00079 -0.00071 3.36226 R14 2.09925 -0.00043 -0.00007 -0.00114 -0.00121 2.09805 R15 2.09921 -0.00042 -0.00008 -0.00111 -0.00119 2.09802 R16 3.35799 0.00101 0.00149 0.00141 0.00290 3.36088 R17 2.09716 0.00013 0.00019 0.00024 0.00044 2.09760 R18 2.09779 0.00014 0.00024 0.00028 0.00052 2.09831 R19 2.73350 0.00007 0.00029 -0.00003 0.00026 2.73376 R20 2.73325 0.00007 0.00028 -0.00002 0.00026 2.73352 A1 2.10268 -0.00005 -0.00017 -0.00006 -0.00024 2.10244 A2 2.08705 -0.00004 -0.00007 -0.00041 -0.00048 2.08657 A3 2.09346 0.00010 0.00024 0.00048 0.00072 2.09418 A4 2.08415 -0.00006 0.00029 -0.00039 -0.00010 2.08404 A5 2.09800 -0.00002 -0.00004 -0.00031 -0.00035 2.09765 A6 2.10104 0.00008 -0.00024 0.00070 0.00045 2.10149 A7 2.09640 0.00009 -0.00001 0.00030 0.00029 2.09669 A8 2.17243 -0.00008 -0.00034 0.00007 -0.00026 2.17216 A9 2.01436 -0.00001 0.00035 -0.00037 -0.00002 2.01434 A10 2.09655 -0.00001 -0.00008 -0.00003 -0.00011 2.09644 A11 2.01220 0.00041 0.00059 0.00126 0.00186 2.01406 A12 2.17443 -0.00039 -0.00051 -0.00124 -0.00175 2.17268 A13 2.08405 0.00003 0.00019 -0.00006 0.00013 2.08418 A14 2.10054 0.00008 0.00018 0.00056 0.00074 2.10128 A15 2.09860 -0.00010 -0.00038 -0.00050 -0.00088 2.09772 A16 2.10255 0.00001 -0.00021 0.00024 0.00003 2.10258 A17 2.09337 0.00008 0.00030 0.00042 0.00072 2.09409 A18 2.08726 -0.00009 -0.00009 -0.00066 -0.00075 2.08651 A19 1.83870 -0.00015 -0.00088 -0.00065 -0.00154 1.83716 A20 1.94890 -0.00003 0.00015 -0.00103 -0.00088 1.94802 A21 1.94907 -0.00001 0.00013 -0.00101 -0.00088 1.94819 A22 1.95992 0.00002 0.00069 -0.00034 0.00036 1.96027 A23 1.95992 0.00002 0.00066 -0.00040 0.00026 1.96018 A24 1.81083 0.00016 -0.00069 0.00336 0.00267 1.81350 A25 1.83848 -0.00023 -0.00087 -0.00050 -0.00137 1.83711 A26 1.94893 0.00002 0.00078 -0.00023 0.00054 1.94948 A27 1.94514 0.00007 0.00079 -0.00004 0.00074 1.94588 A28 1.96077 0.00008 0.00021 -0.00008 0.00013 1.96090 A29 1.95925 0.00006 0.00015 -0.00002 0.00014 1.95938 A30 1.81464 0.00000 -0.00097 0.00087 -0.00009 1.81454 A31 1.72076 -0.00002 0.00082 0.00029 0.00111 1.72187 A32 1.90835 0.00005 0.00050 0.00018 0.00068 1.90902 A33 1.90750 0.00009 0.00054 0.00019 0.00072 1.90823 A34 1.90845 0.00003 -0.00034 0.00018 -0.00016 1.90830 A35 1.90974 0.00000 -0.00029 0.00009 -0.00020 1.90954 A36 2.07573 -0.00013 -0.00089 -0.00074 -0.00163 2.07409 D1 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D2 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14159 D3 3.14155 0.00000 0.00001 -0.00001 -0.00001 3.14154 D4 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 D5 0.00029 0.00000 0.00001 0.00000 0.00001 0.00031 D6 -3.14152 0.00000 0.00001 0.00002 0.00003 -3.14149 D7 -3.14127 0.00000 0.00000 0.00002 0.00002 -3.14125 D8 0.00010 0.00000 0.00001 0.00004 0.00004 0.00014 D9 -0.00030 0.00000 -0.00003 -0.00002 -0.00005 -0.00035 D10 3.14007 0.00001 -0.00001 0.00007 0.00006 3.14013 D11 3.14125 0.00000 -0.00002 0.00000 -0.00003 3.14123 D12 -0.00156 0.00001 0.00000 0.00008 0.00008 -0.00148 D13 0.00035 0.00000 0.00005 0.00002 0.00007 0.00042 D14 -3.14026 0.00000 0.00003 -0.00007 -0.00004 -3.14030 D15 -3.14013 0.00000 0.00003 -0.00006 -0.00002 -3.14016 D16 0.00244 0.00000 0.00001 -0.00015 -0.00014 0.00231 D17 3.12669 0.00001 0.00022 0.00085 0.00107 3.12776 D18 0.99360 0.00004 0.00008 0.00140 0.00148 0.99508 D19 -1.02744 -0.00002 0.00030 0.00049 0.00079 -1.02665 D20 -0.01607 0.00002 0.00024 0.00093 0.00117 -0.01490 D21 -2.14916 0.00005 0.00010 0.00148 0.00158 -2.14757 D22 2.11299 -0.00001 0.00032 0.00057 0.00089 2.11388 D23 -0.00007 0.00000 -0.00004 -0.00001 -0.00005 -0.00013 D24 -3.14152 0.00000 -0.00003 -0.00006 -0.00009 3.14157 D25 3.14044 0.00000 -0.00002 0.00009 0.00007 3.14051 D26 -0.00101 0.00000 -0.00001 0.00004 0.00003 -0.00098 D27 0.01248 -0.00001 -0.00025 -0.00071 -0.00096 0.01152 D28 -2.11968 0.00008 -0.00062 0.00072 0.00009 -2.11959 D29 2.14475 -0.00009 0.00006 -0.00219 -0.00213 2.14262 D30 -3.12808 -0.00001 -0.00027 -0.00080 -0.00107 -3.12915 D31 1.02295 0.00008 -0.00064 0.00062 -0.00002 1.02292 D32 -0.99581 -0.00009 0.00004 -0.00229 -0.00224 -0.99806 D33 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00023 D34 3.14157 0.00000 0.00001 -0.00002 -0.00001 3.14156 D35 3.14120 0.00000 0.00000 0.00005 0.00005 3.14125 D36 -0.00017 0.00000 -0.00001 0.00003 0.00003 -0.00014 D37 -0.01918 0.00002 0.00034 0.00110 0.00144 -0.01774 D38 -2.01036 -0.00002 0.00019 0.00071 0.00090 -2.00946 D39 1.97315 0.00004 0.00055 0.00140 0.00195 1.97510 D40 2.10585 -0.00010 0.00035 -0.00078 -0.00043 2.10542 D41 0.11467 -0.00014 0.00020 -0.00117 -0.00097 0.11370 D42 -2.18501 -0.00008 0.00057 -0.00048 0.00008 -2.18492 D43 -2.14443 0.00012 0.00037 0.00299 0.00337 -2.14107 D44 2.14757 0.00008 0.00022 0.00260 0.00283 2.15040 D45 -0.15210 0.00014 0.00059 0.00329 0.00388 -0.14822 D46 0.02037 -0.00002 -0.00033 -0.00117 -0.00150 0.01887 D47 2.01147 0.00004 0.00048 -0.00078 -0.00030 2.01117 D48 -1.97020 -0.00011 -0.00120 -0.00154 -0.00274 -1.97294 D49 2.14580 -0.00009 0.00017 -0.00182 -0.00165 2.14415 D50 -2.14629 -0.00003 0.00099 -0.00144 -0.00045 -2.14674 D51 0.15523 -0.00018 -0.00070 -0.00219 -0.00289 0.15234 D52 -2.09954 0.00001 -0.00081 -0.00078 -0.00159 -2.10113 D53 -0.10845 0.00007 0.00000 -0.00040 -0.00040 -0.10884 D54 2.19307 -0.00008 -0.00168 -0.00115 -0.00284 2.19024 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004084 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-5.773343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028523 0.556300 0.004015 2 6 0 -0.626809 0.512751 0.001249 3 6 0 0.094631 1.704632 -0.002337 4 6 0 -0.586635 2.949892 -0.003600 5 6 0 -1.979290 2.984777 -0.000751 6 6 0 -2.698409 1.780810 0.003207 7 1 0 -2.595002 -0.374259 0.006773 8 1 0 -0.108968 -0.444698 0.001887 9 1 0 -2.506323 3.937145 -0.001687 10 1 0 -3.787546 1.805551 0.005470 11 6 0 0.287693 4.156828 -0.009224 12 6 0 1.582920 1.789647 -0.003715 13 16 0 1.952362 3.529123 -0.032151 14 1 0 2.023960 1.250263 -0.867803 15 1 0 2.020242 1.281094 0.881192 16 1 0 0.094081 4.806161 0.870269 17 1 0 0.072898 4.813574 -0.878215 18 8 0 2.621043 3.896966 1.196804 19 8 0 2.574555 3.867823 -1.293326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402393 0.000000 3 C 2.413812 1.393223 0.000000 4 C 2.794348 2.437477 1.419436 0.000000 5 C 2.428981 2.817823 2.437196 1.393095 0.000000 6 C 1.395769 2.428889 2.794084 2.413791 1.402386 7 H 1.089424 2.158843 3.399411 3.883764 3.415008 8 H 2.164877 1.088516 2.158956 3.428037 3.906330 9 H 3.414445 3.906284 3.427693 2.158674 1.088471 10 H 2.157497 3.414910 3.883497 3.399329 2.158797 11 C 4.281218 3.757089 2.459793 1.490360 2.552055 12 C 3.816245 2.552134 1.490716 2.460312 3.757351 13 S 4.968545 3.968847 2.604001 2.604387 3.969280 14 H 4.202888 2.885438 2.162821 3.232768 4.448183 15 H 4.205623 2.893359 2.160552 3.219247 4.435833 16 H 4.828785 4.439398 3.221944 2.161656 2.893956 17 H 4.828942 4.445236 3.230039 2.161769 2.885466 18 O 5.848185 4.840538 3.553453 3.553466 4.840381 19 O 5.817010 4.814683 3.534979 3.535408 4.815395 6 7 8 9 10 6 C 0.000000 7 H 2.157551 0.000000 8 H 3.414394 2.487036 0.000000 9 H 2.164879 4.312324 4.994784 0.000000 10 H 1.089421 2.484700 4.312258 2.487022 0.000000 11 C 3.816074 5.370375 4.618604 2.802649 4.704922 12 C 4.281343 4.705064 2.802644 4.618837 5.370498 13 S 4.968654 5.993032 4.476773 4.477419 5.993219 14 H 4.831243 4.973808 2.859831 5.337879 5.902928 15 H 4.825582 4.980490 2.878380 5.322018 5.896809 16 H 4.207439 5.900300 5.326053 2.877081 4.981824 17 H 4.201750 5.900381 5.334517 2.861610 4.973141 18 O 5.848022 6.845923 5.266008 5.265727 6.845679 19 O 5.817282 6.812477 5.241824 5.242944 6.812942 11 12 13 14 15 11 C 0.000000 12 C 2.698367 0.000000 13 S 1.779231 1.778503 0.000000 14 H 3.492835 1.110000 2.428301 0.000000 15 H 3.473387 1.110377 2.427435 1.749270 0.000000 16 H 1.110238 3.475607 2.428661 4.403378 4.017004 17 H 1.110224 3.491282 2.428585 4.062504 4.400691 18 O 2.639424 2.638132 1.446642 3.409421 2.702474 19 O 2.638594 2.639177 1.446514 2.708477 3.424465 16 17 18 19 16 H 0.000000 17 H 1.748628 0.000000 18 O 2.705328 3.411586 0.000000 19 O 3.422627 2.706483 2.490735 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112224 -0.698114 0.004864 2 6 0 1.903346 -1.408954 -0.000427 3 6 0 0.698466 -0.709459 -0.006717 4 6 0 0.698613 0.709977 -0.007315 5 6 0 1.903701 1.408868 -0.002121 6 6 0 3.112348 0.697655 0.003841 7 1 0 4.055753 -1.242700 0.009836 8 1 0 1.908465 -2.497458 0.000402 9 1 0 1.909083 2.497326 -0.002572 10 1 0 4.056016 1.241999 0.007882 11 6 0 -0.647637 1.349317 -0.012539 12 6 0 -0.648047 -1.349050 -0.014512 13 16 0 -1.807057 -0.000183 0.003538 14 1 0 -0.782584 -2.032780 0.849497 15 1 0 -0.781112 -2.006242 -0.899571 16 1 0 -0.782818 2.010758 -0.893930 17 1 0 -0.780791 2.029720 0.854594 18 8 0 -2.561076 0.000051 -1.231059 19 8 0 -2.524821 0.000057 1.259411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276899 0.6758961 0.6000330 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 340.9548884246 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000075 -0.000097 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) = -0.101638755609 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9971 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 0.000022278 0.000043206 -0.000000719 2 6 0.000068782 0.000004383 0.000002531 3 6 -0.000020047 0.000023199 0.000041712 4 6 0.000133253 -0.000231968 -0.000003412 5 6 -0.000069535 0.000078365 0.000002394 6 6 0.000017548 -0.000018025 -0.000000058 7 1 0.000025154 -0.000003603 -0.000000094 8 1 -0.000027082 0.000036974 0.000001395 9 1 -0.000018873 -0.000022246 -0.000000560 10 1 0.000002472 0.000025604 -0.000000118 11 6 -0.000181808 0.000418679 -0.000028022 12 6 -0.000044220 -0.000510031 0.000075080 13 16 0.000254911 0.000427940 -0.000015847 14 1 -0.000166604 0.000109473 -0.000047904 15 1 -0.000026328 0.000079156 -0.000055478 16 1 0.000060748 -0.000192316 0.000000307 17 1 0.000060911 -0.000195677 -0.000013502 18 8 -0.000101120 -0.000025159 -0.000019559 19 8 0.000009560 -0.000047955 0.000061856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510031 RMS 0.000130778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332518 RMS 0.000054075 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -7.19D-06 DEPred=-5.77D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5333D-02 Trust test= 1.24D+00 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00622 0.01083 0.01472 0.01840 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03771 0.04089 0.05299 0.06808 0.07094 Eigenvalues --- 0.07712 0.08403 0.08761 0.09883 0.10925 Eigenvalues --- 0.12011 0.14342 0.15564 0.16000 0.16011 Eigenvalues --- 0.16059 0.20428 0.22002 0.22433 0.22834 Eigenvalues --- 0.23972 0.24654 0.28839 0.30670 0.33211 Eigenvalues --- 0.33725 0.33726 0.33803 0.34152 0.36088 Eigenvalues --- 0.37230 0.37233 0.38986 0.39760 0.40543 Eigenvalues --- 0.42630 0.44205 0.45936 0.47391 0.48287 Eigenvalues --- 0.61699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.08620913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38427 -0.42133 0.03707 Iteration 1 RMS(Cart)= 0.00104077 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65014 -0.00003 0.00004 0.00003 0.00006 2.65020 R2 2.63762 -0.00001 -0.00026 0.00020 -0.00007 2.63755 R3 2.05871 -0.00001 -0.00005 0.00003 -0.00003 2.05869 R4 2.63281 -0.00010 0.00005 -0.00031 -0.00027 2.63254 R5 2.05700 -0.00005 0.00018 -0.00021 -0.00002 2.05697 R6 2.68234 -0.00011 -0.00035 -0.00009 -0.00043 2.68191 R7 2.81704 -0.00012 0.00003 -0.00031 -0.00028 2.81677 R8 2.63257 0.00006 -0.00024 0.00038 0.00014 2.63270 R9 2.81637 0.00005 0.00002 0.00055 0.00057 2.81694 R10 2.65013 -0.00004 0.00005 0.00007 0.00011 2.65024 R11 2.05691 -0.00001 0.00006 -0.00002 0.00005 2.05696 R12 2.05871 0.00000 -0.00009 0.00007 -0.00001 2.05869 R13 3.36226 0.00003 -0.00029 0.00055 0.00026 3.36252 R14 2.09805 -0.00012 -0.00045 -0.00015 -0.00060 2.09745 R15 2.09802 -0.00012 -0.00044 -0.00013 -0.00058 2.09744 R16 3.36088 0.00033 0.00086 0.00068 0.00154 3.36242 R17 2.09760 -0.00008 0.00014 -0.00024 -0.00011 2.09749 R18 2.09831 -0.00009 0.00016 -0.00028 -0.00012 2.09819 R19 2.73376 -0.00007 0.00005 -0.00030 -0.00025 2.73351 R20 2.73352 -0.00006 0.00005 -0.00028 -0.00022 2.73329 A1 2.10244 0.00002 -0.00006 0.00013 0.00006 2.10250 A2 2.08657 -0.00003 -0.00017 -0.00018 -0.00035 2.08622 A3 2.09418 0.00001 0.00024 0.00005 0.00029 2.09446 A4 2.08404 -0.00001 -0.00009 0.00000 -0.00009 2.08396 A5 2.09765 0.00000 -0.00013 0.00007 -0.00006 2.09759 A6 2.10149 0.00001 0.00022 -0.00007 0.00014 2.10164 A7 2.09669 0.00002 0.00011 0.00001 0.00013 2.09681 A8 2.17216 -0.00003 -0.00004 -0.00010 -0.00014 2.17202 A9 2.01434 0.00000 -0.00007 0.00008 0.00001 2.01435 A10 2.09644 0.00003 -0.00003 0.00015 0.00012 2.09656 A11 2.01406 0.00005 0.00061 -0.00001 0.00060 2.01467 A12 2.17268 -0.00008 -0.00058 -0.00014 -0.00072 2.17196 A13 2.08418 -0.00005 0.00002 -0.00019 -0.00017 2.08401 A14 2.10128 0.00005 0.00025 0.00023 0.00048 2.10176 A15 2.09772 -0.00001 -0.00027 -0.00004 -0.00031 2.09741 A16 2.10258 -0.00001 0.00005 -0.00010 -0.00005 2.10253 A17 2.09409 0.00003 0.00023 0.00016 0.00039 2.09448 A18 2.08651 -0.00002 -0.00027 -0.00006 -0.00034 2.08618 A19 1.83716 0.00003 -0.00044 0.00003 -0.00041 1.83675 A20 1.94802 -0.00003 -0.00036 -0.00028 -0.00064 1.94738 A21 1.94819 -0.00002 -0.00036 -0.00028 -0.00065 1.94755 A22 1.96027 -0.00004 0.00002 -0.00043 -0.00041 1.95986 A23 1.96018 -0.00004 -0.00001 -0.00044 -0.00045 1.95973 A24 1.81350 0.00011 0.00114 0.00135 0.00249 1.81600 A25 1.83711 0.00003 -0.00038 0.00026 -0.00012 1.83699 A26 1.94948 -0.00005 0.00008 -0.00028 -0.00020 1.94928 A27 1.94588 -0.00001 0.00015 -0.00007 0.00008 1.94597 A28 1.96090 -0.00001 0.00001 -0.00043 -0.00041 1.96049 A29 1.95938 -0.00003 0.00003 -0.00033 -0.00030 1.95908 A30 1.81454 0.00007 0.00013 0.00080 0.00093 1.81547 A31 1.72187 -0.00012 0.00029 -0.00033 -0.00005 1.72182 A32 1.90902 0.00001 0.00018 0.00007 0.00024 1.90927 A33 1.90823 0.00005 0.00019 0.00010 0.00028 1.90851 A34 1.90830 0.00003 0.00000 -0.00011 -0.00011 1.90819 A35 1.90954 0.00001 -0.00003 -0.00019 -0.00022 1.90932 A36 2.07409 0.00000 -0.00048 0.00034 -0.00013 2.07396 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D4 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D5 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D6 -3.14149 0.00000 0.00001 -0.00001 0.00001 -3.14148 D7 -3.14125 0.00000 0.00001 -0.00002 -0.00001 -3.14126 D8 0.00014 0.00000 0.00002 -0.00001 0.00001 0.00015 D9 -0.00035 0.00000 -0.00001 0.00004 0.00002 -0.00032 D10 3.14013 0.00001 0.00002 0.00010 0.00012 3.14026 D11 3.14123 0.00000 -0.00001 0.00003 0.00002 3.14125 D12 -0.00148 0.00001 0.00003 0.00009 0.00012 -0.00136 D13 0.00042 0.00000 0.00002 -0.00003 -0.00002 0.00041 D14 -3.14030 0.00000 -0.00002 -0.00008 -0.00010 -3.14040 D15 -3.14016 -0.00001 -0.00002 -0.00009 -0.00010 -3.14026 D16 0.00231 0.00000 -0.00005 -0.00013 -0.00019 0.00212 D17 3.12776 0.00001 0.00037 0.00082 0.00120 3.12896 D18 0.99508 0.00003 0.00056 0.00134 0.00189 0.99697 D19 -1.02665 -0.00002 0.00025 0.00055 0.00080 -1.02584 D20 -0.01490 0.00001 0.00041 0.00088 0.00129 -0.01361 D21 -2.14757 0.00004 0.00059 0.00139 0.00199 -2.14559 D22 2.11388 -0.00001 0.00029 0.00061 0.00090 2.11478 D23 -0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00014 D24 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D25 3.14051 0.00000 0.00003 0.00005 0.00008 3.14059 D26 -0.00098 0.00000 0.00001 0.00007 0.00008 -0.00089 D27 0.01152 -0.00001 -0.00033 -0.00069 -0.00101 0.01051 D28 -2.11959 0.00005 0.00014 -0.00003 0.00011 -2.11948 D29 2.14262 -0.00005 -0.00083 -0.00136 -0.00219 2.14043 D30 -3.12915 -0.00001 -0.00037 -0.00073 -0.00110 -3.13025 D31 1.02292 0.00005 0.00010 -0.00008 0.00002 1.02295 D32 -0.99806 -0.00005 -0.00087 -0.00140 -0.00227 -1.00033 D33 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D34 3.14156 0.00000 0.00000 0.00001 0.00000 3.14157 D35 3.14125 0.00000 0.00002 0.00001 0.00003 3.14128 D36 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00013 D37 -0.01774 0.00002 0.00050 0.00106 0.00155 -0.01619 D38 -2.00946 0.00003 0.00031 0.00131 0.00162 -2.00784 D39 1.97510 -0.00002 0.00066 0.00072 0.00138 1.97648 D40 2.10542 -0.00003 -0.00022 0.00049 0.00027 2.10569 D41 0.11370 -0.00001 -0.00041 0.00074 0.00033 0.11403 D42 -2.18492 -0.00006 -0.00006 0.00016 0.00010 -2.18483 D43 -2.14107 0.00005 0.00123 0.00164 0.00287 -2.13820 D44 2.15040 0.00007 0.00105 0.00188 0.00293 2.15333 D45 -0.14822 0.00002 0.00139 0.00130 0.00269 -0.14553 D46 0.01887 -0.00002 -0.00052 -0.00112 -0.00164 0.01723 D47 2.01117 -0.00005 -0.00020 -0.00123 -0.00143 2.00974 D48 -1.97294 -0.00002 -0.00085 -0.00101 -0.00186 -1.97480 D49 2.14415 -0.00007 -0.00066 -0.00154 -0.00220 2.14195 D50 -2.14674 -0.00010 -0.00034 -0.00165 -0.00199 -2.14873 D51 0.15234 -0.00006 -0.00099 -0.00143 -0.00242 0.14991 D52 -2.10113 -0.00001 -0.00048 -0.00102 -0.00149 -2.10263 D53 -0.10884 -0.00004 -0.00015 -0.00113 -0.00128 -0.11013 D54 2.19024 -0.00001 -0.00080 -0.00091 -0.00172 2.18852 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003766 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-1.417264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028484 0.556417 0.004569 2 6 0 -0.626739 0.512761 0.001480 3 6 0 0.094612 1.704528 -0.002552 4 6 0 -0.586401 2.949665 -0.003909 5 6 0 -1.979119 2.984877 -0.000726 6 6 0 -2.698340 1.780901 0.003650 7 1 0 -2.594697 -0.374285 0.007664 8 1 0 -0.109032 -0.444745 0.002214 9 1 0 -2.506402 3.937133 -0.001722 10 1 0 -3.787460 1.806074 0.006169 11 6 0 0.287512 4.157273 -0.009888 12 6 0 1.582764 1.789343 -0.004452 13 16 0 1.952379 3.529641 -0.031264 14 1 0 2.023119 1.251361 -0.869690 15 1 0 2.020425 1.280221 0.879882 16 1 0 0.093372 4.805961 0.869565 17 1 0 0.073332 4.812015 -0.880153 18 8 0 2.619773 3.896408 1.198555 19 8 0 2.576268 3.868831 -1.291333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402428 0.000000 3 C 2.413658 1.393080 0.000000 4 C 2.794157 2.437244 1.419207 0.000000 5 C 2.428967 2.817852 2.437141 1.393167 0.000000 6 C 1.395733 2.428933 2.794003 2.413784 1.402446 7 H 1.089409 2.158645 3.399110 3.883559 3.415110 8 H 2.164862 1.088504 2.158904 3.427819 3.906346 9 H 3.414336 3.906337 3.427799 2.159051 1.088495 10 H 2.157694 3.415090 3.883410 3.399218 2.158638 11 C 4.281379 3.757453 2.460330 1.490663 2.551904 12 C 3.815927 2.551784 1.490568 2.460005 3.757170 13 S 4.968764 3.969192 2.604450 2.604328 3.969178 14 H 4.202709 2.885519 2.162506 3.231627 4.447256 15 H 4.205202 2.892760 2.160435 3.219265 4.435952 16 H 4.827951 4.438885 3.221720 2.161222 2.892918 17 H 4.828092 4.444205 3.229104 2.161341 2.885200 18 O 5.847002 4.839617 3.552947 3.552716 4.839315 19 O 5.818521 4.815997 3.536069 3.536213 4.816492 6 7 8 9 10 6 C 0.000000 7 H 2.157681 0.000000 8 H 3.414385 2.486670 0.000000 9 H 2.164764 4.312332 4.994823 0.000000 10 H 1.089414 2.485287 4.312429 2.486480 0.000000 11 C 3.816102 5.370517 4.619087 2.802586 4.704656 12 C 4.281120 4.704531 2.802386 4.618906 5.370260 13 S 4.968752 5.993167 4.477307 4.477461 5.993149 14 H 4.830664 4.973601 2.860605 5.336975 5.902344 15 H 4.825474 4.979709 2.877567 5.322459 5.896729 16 H 4.206477 5.899452 5.325709 2.876253 4.980525 17 H 4.201300 5.899517 5.333418 2.862182 4.972621 18 O 5.846836 6.844540 5.265284 5.264978 6.844261 19 O 5.818756 6.813979 5.243189 5.244168 6.814361 11 12 13 14 15 11 C 0.000000 12 C 2.699037 0.000000 13 S 1.779371 1.779317 0.000000 14 H 3.492265 1.109943 2.428687 0.000000 15 H 3.474493 1.110315 2.427901 1.749813 0.000000 16 H 1.109921 3.475943 2.428249 4.402739 4.018019 17 H 1.109919 3.490241 2.428151 4.059561 4.400279 18 O 2.639664 2.638624 1.446509 3.410265 2.702814 19 O 2.638883 2.639580 1.446396 2.708302 3.424038 16 17 18 19 16 H 0.000000 17 H 1.749844 0.000000 18 O 2.705221 3.412290 0.000000 19 O 3.422348 2.706170 2.490420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112289 -0.697912 0.004455 2 6 0 1.903481 -1.408941 -0.000378 3 6 0 0.698683 -0.709584 -0.006133 4 6 0 0.698571 0.709623 -0.006681 5 6 0 1.903514 1.408911 -0.001954 6 6 0 3.112304 0.697821 0.003500 7 1 0 4.055693 -1.242688 0.009019 8 1 0 1.908818 -2.497431 0.000388 9 1 0 1.909095 2.497391 -0.002378 10 1 0 4.055717 1.242599 0.007178 11 6 0 -0.647684 1.349661 -0.011447 12 6 0 -0.647575 -1.349375 -0.013259 13 16 0 -1.807209 0.000050 0.003227 14 1 0 -0.782068 -2.031527 0.851932 15 1 0 -0.780707 -2.007263 -0.897712 16 1 0 -0.782217 2.010753 -0.892800 17 1 0 -0.780390 2.028030 0.856957 18 8 0 -2.559689 -0.000132 -1.232152 19 8 0 -2.526572 -0.000105 1.258048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276667 0.6758725 0.5999988 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 340.9537676995 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000079 -0.000021 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) = -0.101640722028 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 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 0.000041386 -0.000003315 -0.000000903 2 6 -0.000061565 -0.000101410 0.000002596 3 6 0.000116581 0.000050362 0.000036568 4 6 -0.000039692 0.000075040 -0.000003089 5 6 -0.000060885 -0.000006069 0.000001414 6 6 0.000033065 0.000050880 0.000000150 7 1 -0.000010181 0.000004017 0.000000432 8 1 -0.000018435 0.000031215 0.000001296 9 1 0.000031313 -0.000021907 -0.000000516 10 1 0.000000838 -0.000012924 -0.000000254 11 6 -0.000086335 -0.000064034 -0.000030709 12 6 0.000059051 -0.000170985 0.000074314 13 16 0.000186037 0.000079098 -0.000012028 14 1 -0.000129186 0.000093342 -0.000019861 15 1 -0.000004715 0.000069445 -0.000083306 16 1 0.000017733 -0.000022727 0.000026600 17 1 0.000015352 -0.000028087 -0.000032990 18 8 -0.000094229 0.000000683 0.000068563 19 8 0.000003866 -0.000022624 -0.000028277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186037 RMS 0.000059067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100053 RMS 0.000027847 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.97D-06 DEPred=-1.42D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.4270D+00 3.0006D-02 Trust test= 1.39D+00 RLast= 1.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00558 0.01042 0.01395 0.01511 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03281 0.04258 0.05303 0.06941 0.07098 Eigenvalues --- 0.07614 0.08268 0.08848 0.09698 0.10911 Eigenvalues --- 0.12407 0.14318 0.16000 0.16011 0.16064 Eigenvalues --- 0.16174 0.20427 0.21989 0.22221 0.22778 Eigenvalues --- 0.23908 0.24592 0.29085 0.30043 0.33621 Eigenvalues --- 0.33724 0.33735 0.33916 0.34366 0.36745 Eigenvalues --- 0.37230 0.37240 0.39752 0.40151 0.40965 Eigenvalues --- 0.43247 0.44100 0.45783 0.47418 0.49399 Eigenvalues --- 0.62759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.59722617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56040 -0.55942 -0.04263 0.04164 Iteration 1 RMS(Cart)= 0.00122843 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00003 -0.00006 0.00007 0.00000 2.65021 R2 2.63755 0.00001 -0.00004 -0.00001 -0.00005 2.63751 R3 2.05869 0.00000 -0.00004 0.00004 0.00000 2.05869 R4 2.63254 0.00008 -0.00010 0.00024 0.00014 2.63268 R5 2.05697 -0.00004 -0.00008 0.00000 -0.00008 2.05689 R6 2.68191 0.00002 -0.00024 0.00006 -0.00018 2.68173 R7 2.81677 -0.00003 -0.00023 0.00012 -0.00010 2.81666 R8 2.63270 -0.00001 0.00005 -0.00006 -0.00001 2.63270 R9 2.81694 -0.00006 0.00012 -0.00017 -0.00004 2.81690 R10 2.65024 -0.00004 -0.00005 0.00002 -0.00003 2.65021 R11 2.05696 -0.00003 -0.00003 -0.00006 -0.00009 2.05687 R12 2.05869 0.00000 -0.00003 0.00001 -0.00001 2.05868 R13 3.36252 0.00003 0.00013 0.00017 0.00030 3.36282 R14 2.09745 0.00000 -0.00032 0.00004 -0.00028 2.09717 R15 2.09744 0.00001 -0.00031 0.00004 -0.00026 2.09718 R16 3.36242 0.00003 0.00058 0.00032 0.00090 3.36333 R17 2.09749 -0.00008 -0.00010 -0.00015 -0.00025 2.09724 R18 2.09819 -0.00010 -0.00011 -0.00020 -0.00032 2.09787 R19 2.73351 0.00001 -0.00020 0.00015 -0.00005 2.73346 R20 2.73329 0.00002 -0.00018 0.00016 -0.00001 2.73328 A1 2.10250 0.00001 0.00007 -0.00002 0.00005 2.10256 A2 2.08622 0.00000 -0.00018 0.00011 -0.00008 2.08614 A3 2.09446 -0.00002 0.00012 -0.00009 0.00003 2.09449 A4 2.08396 -0.00001 -0.00010 0.00003 -0.00007 2.08389 A5 2.09759 0.00001 -0.00002 0.00001 -0.00002 2.09757 A6 2.10164 0.00001 0.00013 -0.00004 0.00009 2.10173 A7 2.09681 -0.00003 0.00007 -0.00013 -0.00006 2.09676 A8 2.17202 0.00002 -0.00001 0.00001 -0.00001 2.17201 A9 2.01435 0.00001 -0.00006 0.00012 0.00006 2.01442 A10 2.09656 0.00002 0.00008 0.00008 0.00016 2.09672 A11 2.01467 -0.00003 0.00023 -0.00004 0.00019 2.01486 A12 2.17196 0.00001 -0.00031 -0.00004 -0.00035 2.17161 A13 2.08401 -0.00001 -0.00013 0.00002 -0.00011 2.08390 A14 2.10176 -0.00001 0.00024 -0.00014 0.00010 2.10186 A15 2.09741 0.00002 -0.00010 0.00012 0.00001 2.09743 A16 2.10253 0.00002 0.00001 0.00001 0.00003 2.10256 A17 2.09448 -0.00002 0.00016 -0.00011 0.00005 2.09452 A18 2.08618 0.00001 -0.00017 0.00010 -0.00007 2.08610 A19 1.83675 0.00006 -0.00006 0.00011 0.00004 1.83679 A20 1.94738 -0.00002 -0.00039 -0.00004 -0.00043 1.94695 A21 1.94755 -0.00002 -0.00039 -0.00006 -0.00045 1.94710 A22 1.95986 -0.00003 -0.00036 -0.00005 -0.00041 1.95946 A23 1.95973 -0.00003 -0.00038 -0.00004 -0.00042 1.95932 A24 1.81600 0.00004 0.00153 0.00007 0.00160 1.81760 A25 1.83699 0.00003 0.00010 -0.00012 -0.00002 1.83697 A26 1.94928 -0.00003 -0.00026 -0.00005 -0.00031 1.94897 A27 1.94597 0.00000 -0.00010 0.00017 0.00007 1.94604 A28 1.96049 -0.00001 -0.00027 -0.00021 -0.00048 1.96001 A29 1.95908 -0.00003 -0.00020 -0.00011 -0.00031 1.95878 A30 1.81547 0.00004 0.00071 0.00031 0.00102 1.81649 A31 1.72182 -0.00006 -0.00018 -0.00005 -0.00023 1.72159 A32 1.90927 -0.00002 0.00004 -0.00007 -0.00003 1.90924 A33 1.90851 0.00001 0.00006 -0.00002 0.00003 1.90855 A34 1.90819 0.00002 0.00000 -0.00007 -0.00006 1.90812 A35 1.90932 0.00000 -0.00007 -0.00014 -0.00020 1.90911 A36 2.07396 0.00004 0.00009 0.00028 0.00038 2.07434 D1 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D2 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D3 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14153 D4 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00005 D5 0.00029 0.00000 -0.00001 -0.00002 -0.00003 0.00026 D6 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D7 -3.14126 0.00000 -0.00001 -0.00003 -0.00003 -3.14129 D8 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D9 -0.00032 0.00000 0.00002 0.00002 0.00004 -0.00028 D10 3.14026 0.00000 0.00007 0.00009 0.00016 3.14042 D11 3.14125 0.00000 0.00002 0.00003 0.00004 3.14129 D12 -0.00136 0.00001 0.00007 0.00010 0.00017 -0.00119 D13 0.00041 0.00000 -0.00002 -0.00003 -0.00005 0.00036 D14 -3.14040 0.00000 -0.00006 -0.00008 -0.00015 -3.14054 D15 -3.14026 0.00000 -0.00006 -0.00010 -0.00016 -3.14042 D16 0.00212 0.00000 -0.00011 -0.00015 -0.00026 0.00186 D17 3.12896 0.00001 0.00063 0.00084 0.00147 3.13043 D18 0.99697 0.00003 0.00105 0.00120 0.00225 0.99922 D19 -1.02584 -0.00001 0.00039 0.00073 0.00113 -1.02472 D20 -0.01361 0.00001 0.00068 0.00091 0.00159 -0.01202 D21 -2.14559 0.00003 0.00110 0.00127 0.00236 -2.14323 D22 2.11478 0.00000 0.00044 0.00080 0.00124 2.11602 D23 -0.00014 0.00000 0.00000 0.00001 0.00002 -0.00012 D24 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D25 3.14059 0.00000 0.00005 0.00007 0.00013 3.14072 D26 -0.00089 0.00000 0.00005 0.00006 0.00011 -0.00078 D27 0.01051 -0.00001 -0.00052 -0.00069 -0.00121 0.00930 D28 -2.11948 0.00001 0.00018 -0.00068 -0.00050 -2.11997 D29 2.14043 -0.00001 -0.00124 -0.00070 -0.00194 2.13849 D30 -3.13025 -0.00001 -0.00057 -0.00075 -0.00131 -3.13157 D31 1.02295 0.00001 0.00014 -0.00074 -0.00060 1.02234 D32 -1.00033 -0.00001 -0.00128 -0.00076 -0.00205 -1.00238 D33 -0.00021 0.00000 0.00001 0.00001 0.00002 -0.00019 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D35 3.14128 0.00000 0.00001 0.00002 0.00004 3.14131 D36 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D37 -0.01619 0.00001 0.00081 0.00107 0.00188 -0.01431 D38 -2.00784 0.00003 0.00087 0.00119 0.00206 -2.00578 D39 1.97648 -0.00001 0.00067 0.00089 0.00156 1.97804 D40 2.10569 0.00001 0.00008 0.00107 0.00115 2.10684 D41 0.11403 0.00002 0.00015 0.00119 0.00134 0.11537 D42 -2.18483 -0.00002 -0.00005 0.00089 0.00083 -2.18399 D43 -2.13820 0.00001 0.00154 0.00110 0.00264 -2.13556 D44 2.15333 0.00002 0.00160 0.00122 0.00282 2.15615 D45 -0.14553 -0.00002 0.00140 0.00092 0.00232 -0.14321 D46 0.01723 -0.00002 -0.00086 -0.00115 -0.00201 0.01523 D47 2.00974 -0.00006 -0.00089 -0.00127 -0.00216 2.00757 D48 -1.97480 0.00000 -0.00082 -0.00106 -0.00187 -1.97668 D49 2.14195 -0.00005 -0.00127 -0.00141 -0.00268 2.13927 D50 -2.14873 -0.00009 -0.00130 -0.00153 -0.00283 -2.15157 D51 0.14991 -0.00003 -0.00123 -0.00131 -0.00254 0.14737 D52 -2.10263 -0.00002 -0.00068 -0.00122 -0.00190 -2.10453 D53 -0.11013 -0.00007 -0.00072 -0.00134 -0.00206 -0.11219 D54 2.18852 0.00000 -0.00064 -0.00113 -0.00177 2.18675 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004649 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-6.677367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028492 0.556506 0.005261 2 6 0 -0.626752 0.512682 0.001783 3 6 0 0.094693 1.704474 -0.002809 4 6 0 -0.586284 2.949521 -0.004291 5 6 0 -1.978991 2.984944 -0.000730 6 6 0 -2.698254 1.781013 0.004173 7 1 0 -2.594745 -0.374174 0.008797 8 1 0 -0.109197 -0.444858 0.002657 9 1 0 -2.506201 3.937188 -0.001822 10 1 0 -3.787363 1.806310 0.006991 11 6 0 0.287374 4.157283 -0.010686 12 6 0 1.582795 1.789201 -0.005362 13 16 0 1.952559 3.529986 -0.030179 14 1 0 2.022271 1.252927 -0.871939 15 1 0 2.020865 1.279342 0.878134 16 1 0 0.092611 4.805980 0.868437 17 1 0 0.073937 4.810412 -0.882166 18 8 0 2.617961 3.895663 1.201015 19 8 0 2.578095 3.869982 -1.289205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402429 0.000000 3 C 2.413672 1.393152 0.000000 4 C 2.794026 2.437183 1.419110 0.000000 5 C 2.428950 2.817913 2.437165 1.393162 0.000000 6 C 1.395708 2.428948 2.794004 2.413690 1.402431 7 H 1.089412 2.158601 3.399116 3.883431 3.415101 8 H 2.164817 1.088461 2.158988 3.427750 3.906364 9 H 3.414274 3.906351 3.427778 2.159068 1.088449 10 H 2.157694 3.415108 3.883404 3.399113 2.158575 11 C 4.281248 3.757512 2.460378 1.490640 2.551644 12 C 3.815894 2.551793 1.490514 2.459928 3.757145 13 S 4.969065 3.969634 2.604786 2.604483 3.969260 14 H 4.202757 2.885944 2.162137 3.230450 4.446233 15 H 4.204960 2.892341 2.160309 3.219533 4.436251 16 H 4.827233 4.438579 3.221554 2.160785 2.891912 17 H 4.827365 4.443289 3.228087 2.160896 2.885096 18 O 5.845453 4.838479 3.552095 3.551778 4.837930 19 O 5.820259 4.817588 3.537163 3.537166 4.817727 6 7 8 9 10 6 C 0.000000 7 H 2.157676 0.000000 8 H 3.414340 2.486560 0.000000 9 H 2.164719 4.312284 4.994794 0.000000 10 H 1.089407 2.485327 4.312387 2.486382 0.000000 11 C 3.815868 5.370389 4.619215 2.802245 4.704346 12 C 4.281067 4.704490 2.802484 4.618846 5.370199 13 S 4.968918 5.993492 4.477867 4.477405 5.993259 14 H 4.830093 4.973931 2.861913 5.335674 5.901746 15 H 4.825511 4.979328 2.876889 5.322855 5.896787 16 H 4.205509 5.898716 5.325561 2.875060 4.979388 17 H 4.200940 5.898780 5.332383 2.862628 4.972411 18 O 5.845196 6.842893 5.264368 5.263608 6.842460 19 O 5.820350 6.815859 5.244834 5.245182 6.816005 11 12 13 14 15 11 C 0.000000 12 C 2.699251 0.000000 13 S 1.779529 1.779796 0.000000 14 H 3.490976 1.109813 2.428666 0.000000 15 H 3.475275 1.110147 2.427982 1.750273 0.000000 16 H 1.109774 3.476366 2.427978 4.401895 4.019382 17 H 1.109779 3.489004 2.427879 4.056083 4.399731 18 O 2.639754 2.638957 1.446485 3.411164 2.702944 19 O 2.639044 2.639796 1.446388 2.707772 3.423343 16 17 18 19 16 H 0.000000 17 H 1.750708 0.000000 18 O 2.704936 3.412985 0.000000 19 O 3.421862 2.705715 2.490672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112367 -0.697749 0.003939 2 6 0 1.903670 -1.408974 -0.000332 3 6 0 0.698743 -0.709690 -0.005420 4 6 0 0.698582 0.709420 -0.005908 5 6 0 1.903388 1.408939 -0.001732 6 6 0 3.112229 0.697958 0.003090 7 1 0 4.055821 -1.242447 0.007979 8 1 0 1.909204 -2.497420 0.000344 9 1 0 1.908864 2.497374 -0.002110 10 1 0 4.055551 1.242880 0.006335 11 6 0 -0.647553 1.349661 -0.010131 12 6 0 -0.647407 -1.349590 -0.011710 13 16 0 -1.807446 0.000140 0.002850 14 1 0 -0.781830 -2.029787 0.854862 15 1 0 -0.780624 -2.008366 -0.895279 16 1 0 -0.781676 2.011014 -0.891165 17 1 0 -0.780075 2.026293 0.859476 18 8 0 -2.557787 -0.000132 -1.233801 19 8 0 -2.528489 -0.000073 1.256699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275431 0.6758398 0.5999825 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 340.9529724012 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000096 -0.000010 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) = -0.101641739881 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 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 0.000068908 -0.000041908 -0.000000957 2 6 -0.000065674 -0.000039775 0.000002386 3 6 0.000088241 -0.000031442 0.000031783 4 6 -0.000071676 0.000107405 -0.000002605 5 6 -0.000076739 -0.000053525 0.000001782 6 6 0.000006063 0.000077674 0.000000097 7 1 -0.000015454 0.000004986 0.000000612 8 1 -0.000002267 0.000021541 0.000000921 9 1 0.000025385 -0.000000980 -0.000000541 10 1 -0.000006034 -0.000020065 -0.000000362 11 6 0.000051231 -0.000197622 -0.000030993 12 6 0.000063266 0.000077421 0.000064765 13 16 0.000068729 -0.000111151 -0.000009873 14 1 -0.000076765 0.000036263 -0.000027943 15 1 0.000032302 0.000017405 -0.000063868 16 1 -0.000006818 0.000080495 0.000027269 17 1 -0.000009336 0.000074260 -0.000029533 18 8 -0.000080793 0.000009610 0.000033295 19 8 0.000007429 -0.000010592 0.000003766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197622 RMS 0.000053736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123114 RMS 0.000025366 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.02D-06 DEPred=-6.68D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2287D-02 Trust test= 1.52D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00378 0.00920 0.01207 0.01488 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03225 0.04678 0.05307 0.06937 0.06995 Eigenvalues --- 0.07745 0.08162 0.09104 0.09517 0.10902 Eigenvalues --- 0.11410 0.14302 0.16000 0.16013 0.16032 Eigenvalues --- 0.16237 0.20462 0.21937 0.22021 0.22541 Eigenvalues --- 0.23835 0.24936 0.29506 0.31090 0.33723 Eigenvalues --- 0.33732 0.33747 0.33787 0.35170 0.37191 Eigenvalues --- 0.37230 0.37385 0.39754 0.40026 0.42505 Eigenvalues --- 0.43304 0.44748 0.47314 0.48429 0.49626 Eigenvalues --- 0.64021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.84138852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95477 -0.98053 -0.10704 0.15337 -0.02057 Iteration 1 RMS(Cart)= 0.00176376 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65021 -0.00003 0.00001 -0.00012 -0.00011 2.65010 R2 2.63751 0.00004 0.00005 -0.00001 0.00003 2.63754 R3 2.05869 0.00000 0.00003 -0.00002 0.00001 2.05870 R4 2.63268 0.00003 0.00011 -0.00001 0.00011 2.63278 R5 2.05689 -0.00002 -0.00013 0.00002 -0.00011 2.05679 R6 2.68173 0.00007 -0.00004 0.00003 -0.00002 2.68171 R7 2.81666 0.00001 -0.00009 -0.00005 -0.00014 2.81652 R8 2.63270 0.00003 0.00008 0.00002 0.00010 2.63279 R9 2.81690 0.00000 -0.00003 0.00009 0.00006 2.81696 R10 2.65021 -0.00003 -0.00002 -0.00008 -0.00010 2.65011 R11 2.05687 -0.00001 -0.00010 0.00001 -0.00008 2.05679 R12 2.05868 0.00001 0.00002 -0.00002 0.00000 2.05868 R13 3.36282 0.00000 0.00038 -0.00024 0.00014 3.36296 R14 2.09717 0.00007 -0.00010 0.00006 -0.00004 2.09713 R15 2.09718 0.00007 -0.00009 0.00006 -0.00003 2.09715 R16 3.36333 -0.00012 0.00058 0.00005 0.00062 3.36395 R17 2.09724 -0.00003 -0.00027 0.00001 -0.00026 2.09698 R18 2.09787 -0.00005 -0.00034 -0.00004 -0.00039 2.09749 R19 2.73346 -0.00001 -0.00004 -0.00004 -0.00008 2.73338 R20 2.73328 0.00000 -0.00002 -0.00003 -0.00004 2.73323 A1 2.10256 0.00001 0.00006 0.00000 0.00007 2.10262 A2 2.08614 0.00001 -0.00001 0.00002 0.00002 2.08616 A3 2.09449 -0.00002 -0.00006 -0.00003 -0.00008 2.09441 A4 2.08389 0.00001 -0.00002 0.00001 -0.00002 2.08387 A5 2.09757 0.00001 0.00003 0.00001 0.00004 2.09761 A6 2.10173 -0.00001 0.00000 -0.00002 -0.00002 2.10171 A7 2.09676 -0.00002 -0.00010 0.00001 -0.00009 2.09667 A8 2.17201 0.00001 0.00000 -0.00006 -0.00006 2.17196 A9 2.01442 0.00001 0.00010 0.00005 0.00015 2.01456 A10 2.09672 0.00000 0.00016 -0.00005 0.00010 2.09682 A11 2.01486 -0.00006 -0.00002 -0.00001 -0.00004 2.01482 A12 2.17161 0.00006 -0.00013 0.00007 -0.00007 2.17154 A13 2.08390 0.00000 -0.00010 0.00001 -0.00009 2.08381 A14 2.10186 -0.00002 0.00000 -0.00004 -0.00004 2.10182 A15 2.09743 0.00002 0.00010 0.00003 0.00013 2.09756 A16 2.10256 0.00001 0.00000 0.00002 0.00002 2.10258 A17 2.09452 -0.00002 -0.00003 -0.00005 -0.00008 2.09444 A18 2.08610 0.00002 0.00003 0.00003 0.00007 2.08617 A19 1.83679 0.00002 0.00017 -0.00004 0.00013 1.83692 A20 1.94695 0.00000 -0.00026 0.00015 -0.00011 1.94684 A21 1.94710 0.00001 -0.00028 0.00014 -0.00014 1.94696 A22 1.95946 -0.00001 -0.00036 -0.00001 -0.00037 1.95909 A23 1.95932 0.00000 -0.00036 0.00000 -0.00035 1.95897 A24 1.81760 -0.00002 0.00104 -0.00023 0.00081 1.81841 A25 1.83697 0.00002 0.00008 -0.00010 -0.00002 1.83695 A26 1.94897 -0.00002 -0.00029 -0.00015 -0.00044 1.94852 A27 1.94604 0.00001 0.00004 0.00009 0.00013 1.94617 A28 1.96001 0.00000 -0.00044 -0.00003 -0.00047 1.95954 A29 1.95878 -0.00002 -0.00029 0.00007 -0.00022 1.95856 A30 1.81649 0.00001 0.00087 0.00012 0.00099 1.81748 A31 1.72159 0.00001 -0.00029 0.00013 -0.00016 1.72142 A32 1.90924 -0.00004 -0.00008 -0.00012 -0.00019 1.90904 A33 1.90855 -0.00001 -0.00002 -0.00006 -0.00008 1.90847 A34 1.90812 0.00001 -0.00007 0.00009 0.00002 1.90814 A35 1.90911 -0.00001 -0.00019 0.00001 -0.00018 1.90893 A36 2.07434 0.00003 0.00050 -0.00002 0.00047 2.07481 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 0.00026 0.00000 -0.00003 -0.00002 -0.00005 0.00021 D6 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14151 D7 -3.14129 0.00000 -0.00003 -0.00002 -0.00006 -3.14135 D8 0.00014 0.00000 -0.00001 -0.00001 -0.00003 0.00011 D9 -0.00028 0.00000 0.00004 0.00003 0.00007 -0.00022 D10 3.14042 0.00000 0.00014 0.00009 0.00023 3.14065 D11 3.14129 0.00000 0.00004 0.00002 0.00007 3.14136 D12 -0.00119 0.00000 0.00015 0.00009 0.00024 -0.00095 D13 0.00036 0.00000 -0.00005 -0.00003 -0.00008 0.00027 D14 -3.14054 0.00000 -0.00013 -0.00008 -0.00021 -3.14076 D15 -3.14042 0.00000 -0.00014 -0.00009 -0.00024 -3.14066 D16 0.00186 0.00000 -0.00022 -0.00015 -0.00037 0.00149 D17 3.13043 0.00001 0.00125 0.00091 0.00217 3.13260 D18 0.99922 0.00001 0.00191 0.00110 0.00301 1.00223 D19 -1.02472 0.00000 0.00098 0.00099 0.00196 -1.02275 D20 -0.01202 0.00001 0.00135 0.00098 0.00233 -0.00969 D21 -2.14323 0.00002 0.00200 0.00116 0.00317 -2.14006 D22 2.11602 0.00001 0.00108 0.00105 0.00213 2.11815 D23 -0.00012 0.00000 0.00002 0.00001 0.00003 -0.00009 D24 3.14157 0.00000 0.00001 0.00000 0.00002 3.14158 D25 3.14072 0.00000 0.00011 0.00007 0.00018 3.14089 D26 -0.00078 0.00000 0.00010 0.00006 0.00016 -0.00063 D27 0.00930 -0.00001 -0.00103 -0.00076 -0.00179 0.00751 D28 -2.11997 -0.00001 -0.00055 -0.00081 -0.00136 -2.12133 D29 2.13849 0.00001 -0.00151 -0.00070 -0.00221 2.13628 D30 -3.13157 -0.00001 -0.00111 -0.00082 -0.00193 -3.13349 D31 1.02234 -0.00001 -0.00063 -0.00086 -0.00149 1.02085 D32 -1.00238 0.00001 -0.00159 -0.00076 -0.00235 -1.00472 D33 -0.00019 0.00000 0.00002 0.00002 0.00004 -0.00015 D34 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D35 3.14131 0.00000 0.00003 0.00002 0.00005 3.14136 D36 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00010 D37 -0.01431 0.00001 0.00160 0.00117 0.00276 -0.01154 D38 -2.00578 0.00001 0.00183 0.00105 0.00287 -2.00291 D39 1.97804 0.00000 0.00125 0.00121 0.00246 1.98050 D40 2.10684 0.00002 0.00118 0.00132 0.00250 2.10934 D41 0.11537 0.00002 0.00142 0.00120 0.00261 0.11798 D42 -2.18399 0.00002 0.00084 0.00137 0.00220 -2.18179 D43 -2.13556 -0.00001 0.00203 0.00102 0.00305 -2.13251 D44 2.15615 -0.00001 0.00226 0.00090 0.00316 2.15931 D45 -0.14321 -0.00002 0.00168 0.00107 0.00275 -0.14047 D46 0.01523 -0.00001 -0.00171 -0.00124 -0.00295 0.01228 D47 2.00757 -0.00004 -0.00194 -0.00128 -0.00322 2.00435 D48 -1.97668 -0.00001 -0.00149 -0.00123 -0.00273 -1.97940 D49 2.13927 -0.00003 -0.00226 -0.00151 -0.00377 2.13550 D50 -2.15157 -0.00006 -0.00250 -0.00155 -0.00405 -2.15562 D51 0.14737 -0.00003 -0.00205 -0.00150 -0.00355 0.14382 D52 -2.10453 -0.00003 -0.00164 -0.00132 -0.00297 -2.10750 D53 -0.11219 -0.00006 -0.00188 -0.00137 -0.00325 -0.11544 D54 2.18675 -0.00002 -0.00143 -0.00132 -0.00275 2.18400 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006751 0.001800 NO RMS Displacement 0.001764 0.001200 NO Predicted change in Energy=-5.296186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028430 0.556535 0.006282 2 6 0 -0.626752 0.512642 0.002229 3 6 0 0.094761 1.704454 -0.003192 4 6 0 -0.586277 2.949456 -0.004849 5 6 0 -1.979032 2.984954 -0.000734 6 6 0 -2.698221 1.781047 0.004939 7 1 0 -2.594745 -0.374108 0.010473 8 1 0 -0.109238 -0.444855 0.003305 9 1 0 -2.506129 3.937209 -0.001974 10 1 0 -3.787334 1.806235 0.008188 11 6 0 0.287381 4.157255 -0.011865 12 6 0 1.582795 1.789037 -0.006701 13 16 0 1.952749 3.530157 -0.028585 14 1 0 2.021022 1.254989 -0.875108 15 1 0 2.021517 1.277813 0.875424 16 1 0 0.091815 4.806823 0.866410 17 1 0 0.075133 4.808877 -0.884741 18 8 0 2.615181 3.894379 1.204588 19 8 0 2.580685 3.871479 -1.286030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402371 0.000000 3 C 2.413658 1.393208 0.000000 4 C 2.793922 2.437161 1.419100 0.000000 5 C 2.428931 2.817977 2.437273 1.393213 0.000000 6 C 1.395726 2.428959 2.794044 2.413624 1.402376 7 H 1.089416 2.158561 3.399125 3.883330 3.415044 8 H 2.164738 1.088404 2.158979 3.427679 3.906371 9 H 3.414267 3.906371 3.427802 2.159050 1.088404 10 H 2.157659 3.415068 3.883445 3.399101 2.158568 11 C 4.281179 3.757532 2.460368 1.490673 2.551674 12 C 3.815780 2.551737 1.490440 2.459970 3.757241 13 S 4.969249 3.969909 2.604987 2.604694 3.969499 14 H 4.202707 2.886435 2.161652 3.229021 4.444968 15 H 4.204488 2.891589 2.160180 3.220227 4.436933 16 H 4.827028 4.438822 3.221941 2.160720 2.891289 17 H 4.827143 4.442634 3.227221 2.160815 2.885785 18 O 5.842967 4.836523 3.550637 3.550346 4.835974 19 O 5.822617 4.819653 3.538572 3.538531 4.819640 6 7 8 9 10 6 C 0.000000 7 H 2.157645 0.000000 8 H 3.414305 2.486524 0.000000 9 H 2.164713 4.312246 4.994758 0.000000 10 H 1.089409 2.485190 4.312287 2.486492 0.000000 11 C 3.815818 5.370326 4.619195 2.802181 4.704359 12 C 4.281039 4.704394 2.802383 4.618871 5.370177 13 S 4.969108 5.993706 4.478118 4.477499 5.993481 14 H 4.829335 4.974285 2.863405 5.334020 5.900939 15 H 4.825652 4.978640 2.875464 5.323701 5.896955 16 H 4.204968 5.898498 5.325927 2.873958 4.978742 17 H 4.201283 5.898558 5.331447 2.863913 4.973111 18 O 5.842737 6.840265 5.262556 5.261696 6.839877 19 O 5.822659 6.818431 5.246791 5.246789 6.818496 11 12 13 14 15 11 C 0.000000 12 C 2.699367 0.000000 13 S 1.779602 1.780125 0.000000 14 H 3.489104 1.109676 2.428509 0.000000 15 H 3.476449 1.109942 2.427966 1.750681 0.000000 16 H 1.109752 3.477409 2.427749 4.401164 4.022156 17 H 1.109762 3.487612 2.427667 4.051752 4.399432 18 O 2.639605 2.639225 1.446440 3.412410 2.703185 19 O 2.639016 2.639893 1.446365 2.707046 3.422230 16 17 18 19 16 H 0.000000 17 H 1.751231 0.000000 18 O 2.704495 3.413714 0.000000 19 O 3.420868 2.705095 2.490962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112358 -0.697682 0.003175 2 6 0 1.903764 -1.408971 -0.000271 3 6 0 0.698742 -0.709735 -0.004372 4 6 0 0.698615 0.709365 -0.004774 5 6 0 1.903411 1.409006 -0.001398 6 6 0 3.112202 0.698044 0.002493 7 1 0 4.055870 -1.242292 0.006436 8 1 0 1.909346 -2.497361 0.000270 9 1 0 1.908751 2.497397 -0.001700 10 1 0 4.055568 1.242897 0.005114 11 6 0 -0.647562 1.349600 -0.008190 12 6 0 -0.647270 -1.349767 -0.009437 13 16 0 -1.807651 0.000131 0.002298 14 1 0 -0.781513 -2.027357 0.859028 15 1 0 -0.780544 -2.010111 -0.891568 16 1 0 -0.781572 2.012044 -0.888394 17 1 0 -0.780286 2.024394 0.862793 18 8 0 -2.554884 -0.000094 -1.236182 19 8 0 -2.531213 -0.000014 1.254668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273991 0.6758213 0.5999774 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 340.9528434056 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000141 -0.000007 Ang= 0.02 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) = -0.101642681700 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9971 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 0.000037783 -0.000055545 -0.000000705 2 6 -0.000039987 0.000004683 0.000001594 3 6 -0.000002528 -0.000032431 0.000026499 4 6 -0.000049596 0.000118370 -0.000002937 5 6 -0.000014200 -0.000060243 0.000001497 6 6 -0.000017140 0.000063469 0.000000102 7 1 -0.000014801 0.000001999 0.000000620 8 1 0.000013153 -0.000003343 0.000000596 9 1 0.000012113 0.000014315 -0.000000263 10 1 -0.000007597 -0.000015165 -0.000000310 11 6 0.000089941 -0.000243460 -0.000026275 12 6 0.000060787 0.000291296 0.000047962 13 16 -0.000069642 -0.000244555 -0.000007727 14 1 -0.000013400 -0.000029692 -0.000045859 15 1 0.000074968 -0.000044144 -0.000025367 16 1 -0.000030893 0.000110817 0.000005542 17 1 -0.000032185 0.000104250 -0.000005220 18 8 -0.000034544 0.000017761 0.000012932 19 8 0.000037768 0.000001619 0.000017319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291296 RMS 0.000072205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217214 RMS 0.000030289 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -9.42D-07 DEPred=-5.30D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00858 0.01175 0.01486 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03219 0.04552 0.05293 0.06641 0.06994 Eigenvalues --- 0.07779 0.08089 0.09057 0.10131 0.10883 Eigenvalues --- 0.11472 0.14293 0.15873 0.16002 0.16014 Eigenvalues --- 0.16139 0.20581 0.22001 0.22435 0.22518 Eigenvalues --- 0.23948 0.25128 0.29976 0.31992 0.33574 Eigenvalues --- 0.33726 0.33752 0.33784 0.36020 0.36690 Eigenvalues --- 0.37221 0.37230 0.39755 0.40578 0.42318 Eigenvalues --- 0.43696 0.44579 0.47320 0.49327 0.54293 Eigenvalues --- 0.62139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.04245173D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.84745 -2.37648 0.12018 0.54173 -0.13288 Iteration 1 RMS(Cart)= 0.00307036 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65010 0.00000 -0.00019 0.00005 -0.00014 2.64995 R2 2.63754 0.00005 0.00002 0.00015 0.00017 2.63771 R3 2.05870 0.00001 0.00001 0.00001 0.00003 2.05872 R4 2.63278 0.00002 0.00023 -0.00008 0.00015 2.63293 R5 2.05679 0.00001 -0.00006 0.00001 -0.00005 2.05673 R6 2.68171 0.00005 0.00012 -0.00010 0.00002 2.68173 R7 2.81652 0.00006 -0.00006 0.00019 0.00013 2.81666 R8 2.63279 0.00001 0.00005 0.00004 0.00009 2.63288 R9 2.81696 -0.00002 -0.00002 -0.00015 -0.00018 2.81679 R10 2.65011 0.00000 -0.00017 0.00002 -0.00016 2.64995 R11 2.05679 0.00001 -0.00009 0.00005 -0.00004 2.05674 R12 2.05868 0.00001 -0.00001 0.00003 0.00003 2.05871 R13 3.36296 0.00000 -0.00011 0.00024 0.00013 3.36309 R14 2.09713 0.00007 0.00016 -0.00002 0.00014 2.09727 R15 2.09715 0.00007 0.00016 -0.00002 0.00014 2.09728 R16 3.36395 -0.00022 0.00043 -0.00022 0.00021 3.36416 R17 2.09698 0.00004 -0.00025 0.00015 -0.00010 2.09689 R18 2.09749 0.00003 -0.00043 0.00010 -0.00033 2.09715 R19 2.73338 0.00000 0.00001 -0.00005 -0.00004 2.73334 R20 2.73323 0.00000 0.00005 -0.00003 0.00003 2.73326 A1 2.10262 -0.00001 0.00004 -0.00002 0.00002 2.10264 A2 2.08616 0.00002 0.00015 -0.00001 0.00014 2.08630 A3 2.09441 -0.00001 -0.00019 0.00003 -0.00016 2.09425 A4 2.08387 0.00001 0.00003 0.00000 0.00003 2.08391 A5 2.09761 0.00001 0.00005 0.00004 0.00009 2.09770 A6 2.10171 -0.00002 -0.00008 -0.00005 -0.00013 2.10158 A7 2.09667 -0.00001 -0.00014 0.00005 -0.00010 2.09657 A8 2.17196 0.00001 -0.00008 -0.00003 -0.00010 2.17185 A9 2.01456 0.00000 0.00023 -0.00002 0.00020 2.01476 A10 2.09682 -0.00001 0.00005 0.00001 0.00006 2.09688 A11 2.01482 -0.00005 -0.00017 0.00001 -0.00016 2.01465 A12 2.17154 0.00006 0.00013 -0.00002 0.00011 2.17165 A13 2.08381 0.00001 -0.00002 0.00001 -0.00001 2.08380 A14 2.10182 -0.00003 -0.00023 0.00002 -0.00021 2.10161 A15 2.09756 0.00001 0.00025 -0.00003 0.00022 2.09777 A16 2.10258 0.00000 0.00005 -0.00005 0.00000 2.10257 A17 2.09444 -0.00001 -0.00024 0.00007 -0.00017 2.09427 A18 2.08617 0.00002 0.00020 -0.00002 0.00017 2.08634 A19 1.83692 0.00000 0.00018 0.00004 0.00021 1.83713 A20 1.94684 0.00001 0.00017 -0.00009 0.00008 1.94692 A21 1.94696 0.00001 0.00013 -0.00010 0.00003 1.94699 A22 1.95909 0.00002 -0.00026 0.00015 -0.00011 1.95898 A23 1.95897 0.00002 -0.00021 0.00015 -0.00006 1.95891 A24 1.81841 -0.00005 -0.00001 -0.00014 -0.00015 1.81825 A25 1.83695 0.00000 -0.00015 0.00005 -0.00011 1.83685 A26 1.94852 -0.00001 -0.00050 -0.00016 -0.00066 1.94786 A27 1.94617 0.00002 0.00027 0.00007 0.00034 1.94651 A28 1.95954 0.00001 -0.00043 0.00001 -0.00042 1.95912 A29 1.95856 0.00000 -0.00010 0.00011 0.00001 1.95857 A30 1.81748 -0.00002 0.00090 -0.00009 0.00082 1.81830 A31 1.72142 0.00005 -0.00001 -0.00006 -0.00007 1.72135 A32 1.90904 -0.00003 -0.00035 0.00009 -0.00026 1.90878 A33 1.90847 0.00000 -0.00018 0.00015 -0.00003 1.90843 A34 1.90814 0.00000 0.00010 0.00002 0.00012 1.90827 A35 1.90893 -0.00001 -0.00017 -0.00006 -0.00022 1.90871 A36 2.07481 0.00000 0.00051 -0.00013 0.00039 2.07520 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14154 0.00000 0.00002 0.00001 0.00002 3.14156 D4 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D5 0.00021 0.00000 -0.00007 -0.00002 -0.00009 0.00012 D6 -3.14151 0.00000 -0.00003 0.00000 -0.00004 -3.14155 D7 -3.14135 0.00000 -0.00008 -0.00002 -0.00011 -3.14146 D8 0.00011 0.00000 -0.00004 -0.00001 -0.00005 0.00006 D9 -0.00022 0.00000 0.00008 0.00002 0.00010 -0.00012 D10 3.14065 0.00000 0.00031 0.00010 0.00041 3.14106 D11 3.14136 0.00000 0.00009 0.00002 0.00011 3.14147 D12 -0.00095 0.00000 0.00031 0.00010 0.00041 -0.00054 D13 0.00027 0.00000 -0.00011 -0.00002 -0.00013 0.00014 D14 -3.14076 0.00000 -0.00028 -0.00008 -0.00036 -3.14112 D15 -3.14066 0.00000 -0.00031 -0.00009 -0.00041 -3.14107 D16 0.00149 0.00000 -0.00048 -0.00016 -0.00064 0.00085 D17 3.13260 0.00000 0.00288 0.00090 0.00378 3.13637 D18 1.00223 0.00000 0.00379 0.00095 0.00474 1.00697 D19 -1.02275 0.00001 0.00281 0.00112 0.00392 -1.01883 D20 -0.00969 0.00001 0.00309 0.00098 0.00407 -0.00562 D21 -2.14006 0.00000 0.00400 0.00103 0.00503 -2.13503 D22 2.11815 0.00002 0.00302 0.00119 0.00421 2.12237 D23 -0.00009 0.00000 0.00005 0.00000 0.00005 -0.00004 D24 3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14159 D25 3.14089 0.00000 0.00023 0.00007 0.00030 3.14119 D26 -0.00063 0.00000 0.00021 0.00007 0.00027 -0.00035 D27 0.00751 -0.00001 -0.00238 -0.00076 -0.00313 0.00438 D28 -2.12133 -0.00003 -0.00228 -0.00090 -0.00318 -2.12451 D29 2.13628 0.00003 -0.00245 -0.00061 -0.00306 2.13322 D30 -3.13349 0.00000 -0.00256 -0.00082 -0.00338 -3.13687 D31 1.02085 -0.00003 -0.00246 -0.00097 -0.00343 1.01742 D32 -1.00472 0.00003 -0.00263 -0.00068 -0.00330 -1.00803 D33 -0.00015 0.00000 0.00005 0.00002 0.00006 -0.00009 D34 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D35 3.14136 0.00000 0.00007 0.00002 0.00009 3.14146 D36 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00006 D37 -0.01154 0.00001 0.00367 0.00116 0.00483 -0.00671 D38 -2.00291 0.00000 0.00368 0.00114 0.00481 -1.99809 D39 1.98050 0.00002 0.00342 0.00112 0.00454 1.98504 D40 2.10934 0.00003 0.00384 0.00116 0.00500 2.11435 D41 0.11798 0.00001 0.00385 0.00113 0.00499 0.12297 D42 -2.18179 0.00003 0.00360 0.00111 0.00471 -2.17708 D43 -2.13251 -0.00002 0.00351 0.00118 0.00469 -2.12782 D44 2.15931 -0.00003 0.00352 0.00115 0.00468 2.16399 D45 -0.14047 -0.00001 0.00326 0.00114 0.00440 -0.13607 D46 0.01228 -0.00001 -0.00391 -0.00124 -0.00515 0.00713 D47 2.00435 -0.00002 -0.00427 -0.00116 -0.00543 1.99892 D48 -1.97940 -0.00002 -0.00365 -0.00136 -0.00500 -1.98441 D49 2.13550 -0.00002 -0.00487 -0.00140 -0.00627 2.12923 D50 -2.15562 -0.00002 -0.00523 -0.00132 -0.00656 -2.16217 D51 0.14382 -0.00003 -0.00461 -0.00152 -0.00613 0.13769 D52 -2.10750 -0.00003 -0.00408 -0.00143 -0.00551 -2.11301 D53 -0.11544 -0.00004 -0.00444 -0.00135 -0.00579 -0.12123 D54 2.18400 -0.00005 -0.00382 -0.00155 -0.00536 2.17864 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.003070 0.001200 NO Predicted change in Energy=-4.100143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028369 0.556519 0.008065 2 6 0 -0.626769 0.512637 0.002999 3 6 0 0.094810 1.704494 -0.003864 4 6 0 -0.586322 2.949457 -0.005832 5 6 0 -1.979120 2.984941 -0.000736 6 6 0 -2.698235 1.781093 0.006285 7 1 0 -2.594809 -0.374057 0.013406 8 1 0 -0.109168 -0.444781 0.004418 9 1 0 -2.506021 3.937279 -0.002224 10 1 0 -3.787364 1.806071 0.010293 11 6 0 0.287391 4.157094 -0.013937 12 6 0 1.582921 1.788881 -0.009045 13 16 0 1.952937 3.530159 -0.025800 14 1 0 2.019189 1.258249 -0.880461 15 1 0 2.023007 1.274800 0.870515 16 1 0 0.090114 4.808878 0.862403 17 1 0 0.076919 4.806765 -0.888786 18 8 0 2.610415 3.891971 1.210704 19 8 0 2.585356 3.873929 -1.280343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402296 0.000000 3 C 2.413685 1.393286 0.000000 4 C 2.793893 2.437172 1.419112 0.000000 5 C 2.428937 2.818006 2.437364 1.393259 0.000000 6 C 1.395817 2.428984 2.794114 2.413586 1.402293 7 H 1.089429 2.158591 3.399224 3.883315 3.414988 8 H 2.164705 1.088375 2.158948 3.427627 3.906372 9 H 3.414351 3.906378 3.427777 2.158947 1.088381 10 H 2.157649 3.415023 3.883528 3.399155 2.158611 11 C 4.281048 3.757399 2.460171 1.490580 2.551704 12 C 3.815812 2.551798 1.490510 2.460195 3.757494 13 S 4.969354 3.970032 2.605028 2.604890 3.969756 14 H 4.202930 2.887479 2.161201 3.227049 4.443181 15 H 4.203974 2.890466 2.160352 3.221965 4.438545 16 H 4.827051 4.439616 3.222987 2.160752 2.890240 17 H 4.827128 4.441846 3.226065 2.160808 2.887035 18 O 5.838655 4.832992 3.548028 3.547875 4.832610 19 O 5.826806 4.823174 3.540998 3.540985 4.823084 6 7 8 9 10 6 C 0.000000 7 H 2.157643 0.000000 8 H 3.414350 2.486663 0.000000 9 H 2.164752 4.312278 4.994737 0.000000 10 H 1.089422 2.484986 4.312249 2.486773 0.000000 11 C 3.815725 5.370211 4.618966 2.802072 4.704415 12 C 4.281190 4.704491 2.802248 4.618994 5.370347 13 S 4.969272 5.993867 4.478095 4.477567 5.993733 14 H 4.828434 4.975178 2.865872 5.331606 5.899966 15 H 4.826319 4.977710 2.872848 5.325651 5.897681 16 H 4.204202 5.898511 5.326987 2.871791 4.977728 17 H 4.202061 5.898559 5.330214 2.865934 4.974453 18 O 5.838510 6.835706 5.259152 5.258437 6.835461 19 O 5.826810 6.822997 5.249984 5.249736 6.823001 11 12 13 14 15 11 C 0.000000 12 C 2.699417 0.000000 13 S 1.779671 1.780236 0.000000 14 H 3.486157 1.109624 2.428253 0.000000 15 H 3.478827 1.109766 2.427949 1.751058 0.000000 16 H 1.109826 3.479695 2.427784 4.400667 4.028132 17 H 1.109834 3.485629 2.427738 4.045300 4.399679 18 O 2.639408 2.639417 1.446419 3.414530 2.703768 19 O 2.639055 2.639792 1.446378 2.705963 3.420219 16 17 18 19 16 H 0.000000 17 H 1.751240 0.000000 18 O 2.704431 3.415159 0.000000 19 O 3.419317 2.704766 2.491239 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112326 -0.697749 0.001841 2 6 0 1.903777 -1.408972 -0.000165 3 6 0 0.698674 -0.709708 -0.002542 4 6 0 0.698668 0.709403 -0.002779 5 6 0 1.903527 1.409034 -0.000809 6 6 0 3.112224 0.698068 0.001452 7 1 0 4.055917 -1.242257 0.003730 8 1 0 1.909230 -2.497333 0.000143 9 1 0 1.908670 2.497403 -0.000977 10 1 0 4.055719 1.242729 0.002981 11 6 0 -0.647479 1.349492 -0.004776 12 6 0 -0.647333 -1.349925 -0.005473 13 16 0 -1.807785 0.000092 0.001333 14 1 0 -0.781272 -2.023483 0.866103 15 1 0 -0.780719 -2.013515 -0.884927 16 1 0 -0.781312 2.014617 -0.883076 17 1 0 -0.780570 2.021817 0.868149 18 8 0 -2.549857 0.000009 -1.240222 19 8 0 -2.536068 0.000078 1.250979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272446 0.6758082 0.5999735 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 340.9515535161 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000248 0.000006 Ang= 0.03 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) = -0.101643962054 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9971 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 -0.000017389 -0.000015685 -0.000000039 2 6 0.000008909 0.000046969 0.000000389 3 6 -0.000046533 -0.000048428 0.000016599 4 6 -0.000001970 0.000039003 -0.000002033 5 6 0.000033005 -0.000036819 0.000000948 6 6 -0.000019283 -0.000008346 0.000000045 7 1 -0.000002410 0.000003637 0.000000264 8 1 0.000015358 -0.000020708 0.000000271 9 1 -0.000009256 0.000017019 0.000000020 10 1 0.000000277 -0.000003315 -0.000000168 11 6 0.000116060 -0.000134126 -0.000015822 12 6 -0.000037184 0.000412828 0.000021968 13 16 -0.000173492 -0.000281455 -0.000005147 14 1 0.000040160 -0.000079117 -0.000040964 15 1 0.000092780 -0.000088390 0.000004240 16 1 -0.000027440 0.000084704 -0.000015696 17 1 -0.000027425 0.000080142 0.000016531 18 8 0.000006459 0.000020513 -0.000021514 19 8 0.000049375 0.000011574 0.000040110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412828 RMS 0.000080912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232485 RMS 0.000031427 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.28D-06 DEPred=-4.10D-07 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.4270D+00 7.7943D-02 Trust test= 3.12D+00 RLast= 2.60D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00841 0.01168 0.01486 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03218 0.04065 0.05288 0.06712 0.06998 Eigenvalues --- 0.07889 0.08057 0.08780 0.10083 0.10885 Eigenvalues --- 0.12530 0.14286 0.15603 0.16001 0.16018 Eigenvalues --- 0.16108 0.20510 0.22001 0.22454 0.22500 Eigenvalues --- 0.24274 0.25168 0.29750 0.31428 0.33257 Eigenvalues --- 0.33725 0.33758 0.33807 0.35183 0.36634 Eigenvalues --- 0.37227 0.37231 0.39755 0.40730 0.41668 Eigenvalues --- 0.43069 0.44638 0.46329 0.48983 0.54083 Eigenvalues --- 0.63866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.05896935D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61452 -2.40001 -0.02282 1.14265 -0.33434 Iteration 1 RMS(Cart)= 0.00334953 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64995 0.00002 -0.00012 0.00004 -0.00008 2.64987 R2 2.63771 0.00000 0.00027 -0.00018 0.00009 2.63780 R3 2.05872 0.00000 0.00002 -0.00003 -0.00001 2.05871 R4 2.63293 -0.00002 -0.00004 0.00011 0.00006 2.63299 R5 2.05673 0.00003 0.00006 0.00002 0.00007 2.05681 R6 2.68173 0.00000 0.00005 -0.00006 -0.00001 2.68172 R7 2.81666 0.00003 0.00031 -0.00022 0.00010 2.81675 R8 2.63288 0.00000 0.00012 -0.00006 0.00006 2.63294 R9 2.81679 0.00001 -0.00011 0.00007 -0.00003 2.81675 R10 2.64995 0.00002 -0.00011 0.00003 -0.00008 2.64987 R11 2.05674 0.00002 0.00008 -0.00002 0.00006 2.05680 R12 2.05871 0.00000 0.00005 -0.00004 0.00000 2.05871 R13 3.36309 -0.00004 -0.00005 -0.00022 -0.00027 3.36282 R14 2.09727 0.00004 0.00028 -0.00007 0.00021 2.09748 R15 2.09728 0.00004 0.00027 -0.00007 0.00020 2.09748 R16 3.36416 -0.00023 -0.00037 -0.00026 -0.00062 3.36354 R17 2.09689 0.00009 0.00021 0.00006 0.00027 2.09716 R18 2.09715 0.00008 -0.00001 0.00005 0.00003 2.09719 R19 2.73334 -0.00001 -0.00005 0.00009 0.00004 2.73338 R20 2.73326 -0.00001 0.00001 0.00009 0.00010 2.73336 A1 2.10264 -0.00001 -0.00005 -0.00002 -0.00006 2.10258 A2 2.08630 0.00001 0.00016 0.00001 0.00017 2.08647 A3 2.09425 0.00000 -0.00011 0.00001 -0.00011 2.09414 A4 2.08391 0.00001 0.00010 -0.00006 0.00004 2.08394 A5 2.09770 0.00000 0.00012 -0.00005 0.00007 2.09777 A6 2.10158 -0.00001 -0.00022 0.00011 -0.00011 2.10147 A7 2.09657 0.00002 0.00000 0.00006 0.00006 2.09664 A8 2.17185 0.00000 -0.00016 0.00011 -0.00005 2.17180 A9 2.01476 -0.00002 0.00016 -0.00017 -0.00001 2.01475 A10 2.09688 -0.00002 -0.00008 -0.00007 -0.00015 2.09673 A11 2.01465 -0.00002 -0.00019 0.00008 -0.00011 2.01454 A12 2.17165 0.00004 0.00027 -0.00001 0.00026 2.17191 A13 2.08380 0.00002 0.00008 0.00003 0.00011 2.08391 A14 2.10161 -0.00001 -0.00022 0.00004 -0.00018 2.10143 A15 2.09777 -0.00001 0.00014 -0.00007 0.00007 2.09784 A16 2.10257 0.00000 -0.00005 0.00005 0.00000 2.10257 A17 2.09427 0.00000 -0.00012 -0.00002 -0.00014 2.09413 A18 2.08634 0.00001 0.00017 -0.00003 0.00014 2.08648 A19 1.83713 -0.00004 0.00007 -0.00007 -0.00001 1.83712 A20 1.94692 0.00002 0.00034 0.00003 0.00038 1.94730 A21 1.94699 0.00002 0.00030 0.00002 0.00032 1.94732 A22 1.95898 0.00003 0.00031 -0.00005 0.00026 1.95923 A23 1.95891 0.00003 0.00036 -0.00005 0.00031 1.95922 A24 1.81825 -0.00005 -0.00134 0.00013 -0.00122 1.81704 A25 1.83685 0.00001 -0.00018 0.00017 -0.00002 1.83683 A26 1.94786 0.00000 -0.00054 -0.00008 -0.00061 1.94724 A27 1.94651 0.00001 0.00042 0.00004 0.00046 1.94698 A28 1.95912 0.00002 -0.00006 0.00008 0.00002 1.95913 A29 1.95857 0.00001 0.00034 0.00013 0.00047 1.95904 A30 1.81830 -0.00004 0.00003 -0.00034 -0.00031 1.81799 A31 1.72135 0.00006 0.00018 0.00000 0.00018 1.72153 A32 1.90878 -0.00001 -0.00017 -0.00002 -0.00018 1.90860 A33 1.90843 0.00000 0.00007 0.00001 0.00009 1.90852 A34 1.90827 0.00000 0.00019 0.00009 0.00029 1.90855 A35 1.90871 -0.00001 -0.00013 0.00005 -0.00008 1.90863 A36 2.07520 -0.00002 -0.00010 -0.00011 -0.00022 2.07498 D1 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D4 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 D5 0.00012 0.00000 -0.00008 -0.00001 -0.00010 0.00002 D6 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14159 D7 -3.14146 0.00000 -0.00010 -0.00001 -0.00011 -3.14157 D8 0.00006 0.00000 -0.00006 0.00000 -0.00005 0.00001 D9 -0.00012 0.00000 0.00009 0.00001 0.00010 -0.00002 D10 3.14106 0.00000 0.00038 0.00005 0.00043 3.14149 D11 3.14147 0.00000 0.00009 0.00001 0.00010 3.14157 D12 -0.00054 0.00000 0.00038 0.00005 0.00043 -0.00011 D13 0.00014 0.00000 -0.00011 -0.00001 -0.00012 0.00002 D14 -3.14112 0.00000 -0.00034 -0.00004 -0.00038 -3.14150 D15 -3.14107 0.00000 -0.00037 -0.00005 -0.00042 -3.14149 D16 0.00085 0.00000 -0.00060 -0.00008 -0.00068 0.00017 D17 3.13637 0.00000 0.00361 0.00050 0.00411 3.14048 D18 1.00697 -0.00002 0.00411 0.00034 0.00445 1.01141 D19 -1.01883 0.00003 0.00415 0.00078 0.00493 -1.01390 D20 -0.00562 0.00001 0.00389 0.00054 0.00442 -0.00120 D21 -2.13503 -0.00002 0.00439 0.00038 0.00476 -2.13026 D22 2.12237 0.00003 0.00443 0.00082 0.00525 2.12761 D23 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D24 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14158 D25 3.14119 0.00000 0.00028 0.00004 0.00032 3.14151 D26 -0.00035 0.00000 0.00025 0.00003 0.00028 -0.00007 D27 0.00438 0.00000 -0.00301 -0.00042 -0.00343 0.00094 D28 -2.12451 -0.00002 -0.00363 -0.00032 -0.00395 -2.12846 D29 2.13322 0.00002 -0.00236 -0.00051 -0.00287 2.13035 D30 -3.13687 0.00000 -0.00325 -0.00045 -0.00370 -3.14057 D31 1.01742 -0.00002 -0.00386 -0.00036 -0.00422 1.01320 D32 -1.00803 0.00002 -0.00259 -0.00055 -0.00314 -1.01117 D33 -0.00009 0.00000 0.00006 0.00001 0.00007 -0.00002 D34 3.14158 0.00000 0.00002 0.00000 0.00001 3.14159 D35 3.14146 0.00000 0.00009 0.00002 0.00011 3.14157 D36 -0.00006 0.00000 0.00004 0.00001 0.00005 -0.00001 D37 -0.00671 0.00001 0.00463 0.00064 0.00527 -0.00144 D38 -1.99809 -0.00002 0.00439 0.00055 0.00493 -1.99316 D39 1.98504 0.00002 0.00459 0.00070 0.00529 1.99034 D40 2.11435 0.00002 0.00527 0.00060 0.00587 2.12022 D41 0.12297 0.00000 0.00503 0.00051 0.00553 0.12850 D42 -2.17708 0.00004 0.00523 0.00066 0.00589 -2.17119 D43 -2.12782 -0.00001 0.00401 0.00069 0.00470 -2.12312 D44 2.16399 -0.00004 0.00377 0.00060 0.00437 2.16835 D45 -0.13607 0.00001 0.00398 0.00075 0.00473 -0.13134 D46 0.00713 -0.00001 -0.00493 -0.00068 -0.00561 0.00152 D47 1.99892 0.00001 -0.00497 -0.00067 -0.00564 1.99328 D48 -1.98441 -0.00003 -0.00505 -0.00071 -0.00576 -1.99016 D49 2.12923 0.00000 -0.00574 -0.00062 -0.00636 2.12287 D50 -2.16217 0.00002 -0.00578 -0.00061 -0.00639 -2.16856 D51 0.13769 -0.00002 -0.00586 -0.00065 -0.00651 0.13118 D52 -2.11301 -0.00003 -0.00552 -0.00091 -0.00643 -2.11944 D53 -0.12123 -0.00002 -0.00556 -0.00090 -0.00646 -0.12769 D54 2.17864 -0.00006 -0.00564 -0.00094 -0.00658 2.17205 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012180 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-1.771432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028334 0.556427 0.010003 2 6 0 -0.626781 0.512657 0.003820 3 6 0 0.094755 1.704568 -0.004605 4 6 0 -0.586355 2.949537 -0.006905 5 6 0 -1.979186 2.984845 -0.000725 6 6 0 -2.698250 1.781026 0.007764 7 1 0 -2.594847 -0.374092 0.016591 8 1 0 -0.109013 -0.444714 0.005598 9 1 0 -2.506057 3.937233 -0.002465 10 1 0 -3.787379 1.805834 0.012611 11 6 0 0.287498 4.157042 -0.016211 12 6 0 1.582909 1.788939 -0.011603 13 16 0 1.952859 3.529938 -0.022770 14 1 0 2.017335 1.261415 -0.886003 15 1 0 2.024747 1.271159 0.864927 16 1 0 0.088261 4.811713 0.857671 17 1 0 0.078870 4.805043 -0.892869 18 8 0 2.605289 3.889275 1.217149 19 8 0 2.590561 3.876533 -1.273919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402251 0.000000 3 C 2.413700 1.393318 0.000000 4 C 2.794023 2.437239 1.419107 0.000000 5 C 2.428939 2.817931 2.437285 1.393292 0.000000 6 C 1.395863 2.428942 2.794078 2.413655 1.402250 7 H 1.089424 2.158650 3.399299 3.883439 3.414938 8 H 2.164740 1.088414 2.158944 3.427674 3.906336 9 H 3.414415 3.906334 3.427685 2.158893 1.088412 10 H 2.157606 3.414933 3.883493 3.399264 2.158659 11 C 4.281144 3.757373 2.460064 1.490562 2.551890 12 C 3.815840 2.551835 1.490561 2.460227 3.757504 13 S 4.969179 3.969790 2.604776 2.604750 3.969709 14 H 4.203246 2.888559 2.160917 3.225178 4.441409 15 H 4.203476 2.889192 2.160741 3.224112 4.440445 16 H 4.827627 4.440972 3.224580 2.161088 2.889399 17 H 4.827653 4.441461 3.225246 2.161102 2.888709 18 O 5.834000 4.829078 3.545196 3.545139 4.828937 19 O 5.831446 4.826963 3.543677 3.543649 4.826875 6 7 8 9 10 6 C 0.000000 7 H 2.157616 0.000000 8 H 3.414392 2.486861 0.000000 9 H 2.164780 4.312282 4.994732 0.000000 10 H 1.089423 2.484800 4.312238 2.486941 0.000000 11 C 3.815851 5.370304 4.618859 2.802224 4.704640 12 C 4.281210 4.704588 2.802160 4.618972 5.370370 13 S 4.969149 5.993716 4.477721 4.477525 5.993673 14 H 4.827583 4.976121 2.868307 5.329326 5.899035 15 H 4.827152 4.976663 2.869774 5.328087 5.898571 16 H 4.203814 5.899073 5.328693 2.869676 4.976949 17 H 4.203357 5.899095 5.329399 2.868407 4.976247 18 O 5.833940 6.830744 5.255355 5.255057 6.830655 19 O 5.831414 6.828008 5.253384 5.253171 6.827963 11 12 13 14 15 11 C 0.000000 12 C 2.699264 0.000000 13 S 1.779530 1.779906 0.000000 14 H 3.483322 1.109767 2.428070 0.000000 15 H 3.481775 1.109784 2.428015 1.750973 0.000000 16 H 1.109936 3.482352 2.427930 4.400720 4.035536 17 H 1.109937 3.483626 2.427921 4.039183 4.400525 18 O 2.639135 2.639414 1.446440 3.416810 2.704740 19 O 2.639056 2.639480 1.446432 2.705163 3.418008 16 17 18 19 16 H 0.000000 17 H 1.750578 0.000000 18 O 2.704727 3.416666 0.000000 19 O 3.417564 2.704797 2.491145 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112304 -0.697841 0.000389 2 6 0 1.903726 -1.408929 -0.000043 3 6 0 0.698633 -0.709582 -0.000546 4 6 0 0.698617 0.709525 -0.000598 5 6 0 1.903604 1.409003 -0.000168 6 6 0 3.112245 0.698023 0.000315 7 1 0 4.055934 -1.242275 0.000787 8 1 0 1.909002 -2.497330 0.000017 9 1 0 1.908706 2.497402 -0.000198 10 1 0 4.055833 1.242525 0.000649 11 6 0 -0.647591 1.349446 -0.001033 12 6 0 -0.647424 -1.349818 -0.001167 13 16 0 -1.807632 -0.000010 0.000283 14 1 0 -0.780988 -2.019668 0.873501 15 1 0 -0.780878 -2.017578 -0.877470 16 1 0 -0.781380 2.017958 -0.876904 17 1 0 -0.781226 2.019515 0.873673 18 8 0 -2.544461 0.000031 -1.244415 19 8 0 -2.541486 0.000049 1.246728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273425 0.6758252 0.5999844 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 340.9524321863 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000272 0.000000 Ang= 0.03 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) = -0.101644984116 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9971 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 -0.000038374 0.000013939 0.000000073 2 6 0.000046706 0.000037904 -0.000000205 3 6 -0.000040780 -0.000062731 0.000004684 4 6 -0.000004376 0.000016317 -0.000000754 5 6 0.000048459 0.000022735 0.000000060 6 6 -0.000012357 -0.000040407 0.000000170 7 1 0.000007631 -0.000002627 -0.000000050 8 1 0.000000792 -0.000008201 0.000000006 9 1 -0.000013172 0.000002199 0.000000113 10 1 0.000001015 0.000009627 -0.000000013 11 6 0.000019202 -0.000010542 -0.000002815 12 6 -0.000071774 0.000258931 -0.000000281 13 16 -0.000064887 -0.000135813 -0.000001706 14 1 0.000049413 -0.000056447 -0.000009493 15 1 0.000061980 -0.000059859 0.000005712 16 1 -0.000011679 0.000007492 -0.000012068 17 1 -0.000011549 0.000006551 0.000012075 18 8 0.000012010 0.000001052 -0.000029803 19 8 0.000021741 -0.000000122 0.000034297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258931 RMS 0.000047408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121718 RMS 0.000017908 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -1.02D-06 DEPred=-1.77D-07 R= 5.77D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.4270D+00 8.5026D-02 Trust test= 5.77D+00 RLast= 2.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00841 0.01167 0.01485 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03218 0.03549 0.05288 0.06918 0.06998 Eigenvalues --- 0.07778 0.07938 0.08523 0.09709 0.10886 Eigenvalues --- 0.12475 0.14286 0.15615 0.16001 0.16019 Eigenvalues --- 0.16094 0.20739 0.22003 0.22347 0.22507 Eigenvalues --- 0.23907 0.24476 0.27850 0.30239 0.32533 Eigenvalues --- 0.33725 0.33752 0.33813 0.34109 0.36914 Eigenvalues --- 0.37230 0.37233 0.38980 0.39756 0.40868 Eigenvalues --- 0.42888 0.44447 0.45979 0.48319 0.50961 Eigenvalues --- 0.63921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.87881095D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56173 -0.72348 -0.38681 0.84890 -0.30034 Iteration 1 RMS(Cart)= 0.00088259 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64987 0.00003 0.00004 0.00001 0.00005 2.64992 R2 2.63780 -0.00001 -0.00001 0.00000 -0.00001 2.63779 R3 2.05871 0.00000 -0.00001 0.00000 -0.00001 2.05870 R4 2.63299 -0.00004 -0.00001 -0.00009 -0.00010 2.63289 R5 2.05681 0.00001 0.00008 -0.00005 0.00004 2.05684 R6 2.68172 0.00000 -0.00005 0.00009 0.00004 2.68176 R7 2.81675 0.00002 0.00008 -0.00002 0.00006 2.81681 R8 2.63294 -0.00002 -0.00003 -0.00001 -0.00004 2.63290 R9 2.81675 -0.00002 -0.00004 0.00000 -0.00004 2.81671 R10 2.64987 0.00003 0.00003 0.00002 0.00005 2.64992 R11 2.05680 0.00001 0.00006 -0.00002 0.00004 2.05684 R12 2.05871 0.00000 -0.00001 0.00000 -0.00001 2.05871 R13 3.36282 0.00000 -0.00016 0.00011 -0.00004 3.36278 R14 2.09748 0.00000 0.00003 -0.00001 0.00003 2.09750 R15 2.09748 0.00000 0.00003 0.00000 0.00002 2.09750 R16 3.36354 -0.00012 -0.00045 -0.00011 -0.00057 3.36297 R17 2.09716 0.00005 0.00024 0.00002 0.00026 2.09741 R18 2.09719 0.00006 0.00019 0.00002 0.00021 2.09740 R19 2.73338 -0.00002 0.00006 -0.00007 -0.00001 2.73337 R20 2.73336 -0.00002 0.00007 -0.00007 0.00001 2.73337 A1 2.10258 0.00000 -0.00006 0.00004 -0.00002 2.10256 A2 2.08647 -0.00001 0.00004 -0.00007 -0.00004 2.08643 A3 2.09414 0.00001 0.00002 0.00003 0.00005 2.09419 A4 2.08394 0.00000 0.00000 -0.00002 -0.00002 2.08393 A5 2.09777 0.00000 0.00000 -0.00001 -0.00001 2.09776 A6 2.10147 0.00000 0.00000 0.00003 0.00003 2.10150 A7 2.09664 0.00001 0.00008 -0.00001 0.00007 2.09671 A8 2.17180 0.00001 0.00002 0.00006 0.00007 2.17187 A9 2.01475 -0.00002 -0.00010 -0.00005 -0.00014 2.01461 A10 2.09673 0.00000 -0.00010 0.00004 -0.00006 2.09667 A11 2.01454 0.00000 0.00004 -0.00004 0.00000 2.01454 A12 2.17191 0.00000 0.00006 0.00000 0.00006 2.17197 A13 2.08391 0.00000 0.00008 -0.00006 0.00002 2.08394 A14 2.10143 0.00001 -0.00001 0.00008 0.00006 2.10149 A15 2.09784 -0.00001 -0.00007 -0.00002 -0.00009 2.09776 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09413 0.00001 0.00001 0.00005 0.00006 2.09419 A18 2.08648 -0.00001 -0.00001 -0.00005 -0.00006 2.08642 A19 1.83712 -0.00001 -0.00010 0.00004 -0.00005 1.83707 A20 1.94730 0.00000 0.00013 -0.00006 0.00007 1.94736 A21 1.94732 0.00000 0.00012 -0.00006 0.00005 1.94737 A22 1.95923 0.00001 0.00024 -0.00003 0.00021 1.95944 A23 1.95922 0.00001 0.00025 -0.00003 0.00022 1.95944 A24 1.81704 -0.00001 -0.00062 0.00014 -0.00048 1.81655 A25 1.83683 0.00002 0.00001 0.00011 0.00012 1.83696 A26 1.94724 0.00000 -0.00009 0.00005 -0.00004 1.94720 A27 1.94698 0.00001 0.00015 0.00007 0.00022 1.94720 A28 1.95913 0.00001 0.00019 0.00000 0.00020 1.95933 A29 1.95904 0.00000 0.00029 0.00001 0.00030 1.95934 A30 1.81799 -0.00003 -0.00055 -0.00024 -0.00078 1.81721 A31 1.72153 0.00002 0.00013 -0.00006 0.00007 1.72160 A32 1.90860 0.00000 0.00004 0.00002 0.00006 1.90866 A33 1.90852 0.00001 0.00011 0.00003 0.00014 1.90866 A34 1.90855 0.00000 0.00011 -0.00001 0.00010 1.90866 A35 1.90863 0.00000 0.00003 -0.00001 0.00002 1.90865 A36 2.07498 -0.00002 -0.00033 0.00002 -0.00031 2.07467 D1 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D5 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D7 -3.14157 0.00000 -0.00002 0.00000 -0.00003 3.14159 D8 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D9 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D10 3.14149 0.00000 0.00009 0.00001 0.00011 3.14159 D11 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D12 -0.00011 0.00000 0.00010 0.00001 0.00011 0.00000 D13 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D14 -3.14150 0.00000 -0.00008 -0.00001 -0.00009 -3.14159 D15 -3.14149 0.00000 -0.00009 -0.00001 -0.00010 -3.14159 D16 0.00017 0.00000 -0.00015 -0.00001 -0.00017 0.00000 D17 3.14048 0.00000 0.00095 0.00012 0.00107 3.14155 D18 1.01141 -0.00002 0.00076 0.00002 0.00077 1.01219 D19 -1.01390 0.00002 0.00140 0.00024 0.00163 -1.01226 D20 -0.00120 0.00000 0.00103 0.00012 0.00115 -0.00004 D21 -2.13026 -0.00002 0.00083 0.00002 0.00086 -2.12941 D22 2.12761 0.00002 0.00147 0.00024 0.00172 2.12933 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D25 3.14151 0.00000 0.00007 0.00001 0.00008 3.14159 D26 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00000 D27 0.00094 0.00000 -0.00080 -0.00010 -0.00090 0.00004 D28 -2.12846 -0.00001 -0.00111 -0.00005 -0.00116 -2.12963 D29 2.13035 0.00001 -0.00049 -0.00015 -0.00064 2.12971 D30 -3.14057 0.00000 -0.00087 -0.00011 -0.00098 -3.14155 D31 1.01320 -0.00001 -0.00118 -0.00006 -0.00123 1.01197 D32 -1.01117 0.00001 -0.00056 -0.00015 -0.00071 -1.01188 D33 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14157 0.00000 0.00003 0.00000 0.00003 3.14159 D36 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D37 -0.00144 0.00000 0.00123 0.00015 0.00138 -0.00006 D38 -1.99316 -0.00001 0.00104 0.00018 0.00122 -1.99194 D39 1.99034 0.00001 0.00136 0.00012 0.00148 1.99181 D40 2.12022 0.00000 0.00146 0.00008 0.00155 2.12177 D41 0.12850 -0.00001 0.00127 0.00011 0.00138 0.12989 D42 -2.17119 0.00001 0.00159 0.00005 0.00164 -2.16954 D43 -2.12312 0.00000 0.00100 0.00022 0.00122 -2.12189 D44 2.16835 -0.00001 0.00081 0.00025 0.00106 2.16941 D45 -0.13134 0.00001 0.00113 0.00019 0.00132 -0.13002 D46 0.00152 0.00000 -0.00130 -0.00016 -0.00146 0.00006 D47 1.99328 0.00001 -0.00117 -0.00016 -0.00133 1.99194 D48 -1.99016 -0.00002 -0.00149 -0.00016 -0.00165 -1.99182 D49 2.12287 0.00002 -0.00129 -0.00003 -0.00132 2.12155 D50 -2.16856 0.00003 -0.00116 -0.00004 -0.00119 -2.16976 D51 0.13118 0.00000 -0.00148 -0.00003 -0.00151 0.12967 D52 -2.11944 -0.00002 -0.00167 -0.00032 -0.00199 -2.12143 D53 -0.12769 -0.00001 -0.00153 -0.00033 -0.00186 -0.12955 D54 2.17205 -0.00004 -0.00185 -0.00032 -0.00218 2.16988 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003379 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-8.705695D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028349 0.556423 0.010505 2 6 0 -0.626769 0.512683 0.004026 3 6 0 0.094691 1.704577 -0.004803 4 6 0 -0.586391 2.949584 -0.007187 5 6 0 -1.979200 2.984853 -0.000712 6 6 0 -2.698270 1.781011 0.008157 7 1 0 -2.594802 -0.374121 0.017413 8 1 0 -0.108982 -0.444699 0.005889 9 1 0 -2.506169 3.937214 -0.002511 10 1 0 -3.787394 1.805879 0.013231 11 6 0 0.287483 4.157046 -0.016812 12 6 0 1.582866 1.789115 -0.012273 13 16 0 1.952780 3.529823 -0.021982 14 1 0 2.017050 1.262106 -0.887275 15 1 0 2.025382 1.270093 0.863322 16 1 0 0.087622 4.812505 0.856353 17 1 0 0.079224 4.804636 -0.893877 18 8 0 2.604060 3.888501 1.218727 19 8 0 2.592050 3.877153 -1.272131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402277 0.000000 3 C 2.413668 1.393267 0.000000 4 C 2.794061 2.437262 1.419127 0.000000 5 C 2.428954 2.817929 2.437242 1.393271 0.000000 6 C 1.395857 2.428948 2.794037 2.413676 1.402275 7 H 1.089417 2.158646 3.399243 3.883470 3.414968 8 H 2.164772 1.088433 2.158932 3.427718 3.906353 9 H 3.414415 3.906354 3.427703 2.158931 1.088435 10 H 2.157635 3.414966 3.883449 3.399250 2.158643 11 C 4.281157 3.757349 2.460064 1.490540 2.551891 12 C 3.815877 2.551868 1.490592 2.460160 3.757425 13 S 4.969059 3.969619 2.604671 2.604665 3.969623 14 H 4.203480 2.888914 2.161018 3.224909 4.441156 15 H 4.203493 2.888938 2.161014 3.224877 4.441130 16 H 4.827735 4.441316 3.225036 2.161127 2.889053 17 H 4.827741 4.441342 3.225067 2.161129 2.889025 18 O 5.832818 4.828033 3.544500 3.544490 4.828032 19 O 5.832709 4.827943 3.544434 3.544425 4.827943 6 7 8 9 10 6 C 0.000000 7 H 2.157635 0.000000 8 H 3.414411 2.486848 0.000000 9 H 2.164770 4.312293 4.994772 0.000000 10 H 1.089420 2.484894 4.312293 2.486841 0.000000 11 C 3.815872 5.370308 4.618848 2.802324 4.704626 12 C 4.281192 4.704612 2.802250 4.618942 5.370346 13 S 4.969055 5.993565 4.477551 4.477562 5.993564 14 H 4.827556 4.976432 2.868960 5.329026 5.898997 15 H 4.827549 4.976454 2.869009 5.328992 5.898990 16 H 4.203639 5.899179 5.329178 2.869064 4.976585 17 H 4.203623 5.899186 5.329214 2.869008 4.976557 18 O 5.832812 6.829442 5.254351 5.254354 6.829438 19 O 5.832704 6.829326 5.254266 5.254272 6.829322 11 12 13 14 15 11 C 0.000000 12 C 2.699099 0.000000 13 S 1.779508 1.779605 0.000000 14 H 3.482784 1.109902 2.428045 0.000000 15 H 3.482733 1.109897 2.428048 1.750635 0.000000 16 H 1.109950 3.482981 2.428078 4.400939 4.037777 17 H 1.109949 3.483035 2.428077 4.037912 4.400940 18 O 2.639168 2.639247 1.446436 3.417277 2.705041 19 O 2.639166 2.639242 1.446436 2.705035 3.417314 16 17 18 19 16 H 0.000000 17 H 1.750268 0.000000 18 O 2.705099 3.417191 0.000000 19 O 3.417234 2.705105 2.490913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112286 -0.697920 0.000013 2 6 0 1.903647 -1.408957 -0.000006 3 6 0 0.698647 -0.709551 -0.000024 4 6 0 0.698631 0.709576 -0.000024 5 6 0 1.903642 1.408972 -0.000004 6 6 0 3.112279 0.697936 0.000015 7 1 0 4.055861 -1.242435 0.000027 8 1 0 1.908878 -2.497378 -0.000006 9 1 0 1.908875 2.497394 -0.000002 10 1 0 4.055853 1.242459 0.000032 11 6 0 -0.647556 1.349492 -0.000044 12 6 0 -0.647531 -1.349607 -0.000046 13 16 0 -1.807516 -0.000004 0.000011 14 1 0 -0.781082 -2.018864 0.875249 15 1 0 -0.781081 -2.018798 -0.875386 16 1 0 -0.781231 2.018979 -0.875205 17 1 0 -0.781228 2.019048 0.875063 18 8 0 -2.543117 0.000003 -1.245408 19 8 0 -2.542990 -0.000001 1.245505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274841 0.6758342 0.5999846 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 340.9532402414 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000072 0.000009 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) = -0.101645174853 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9971 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 -0.000032402 0.000022503 0.000000141 2 6 0.000028893 0.000009646 -0.000000281 3 6 0.000013005 -0.000030837 0.000000595 4 6 -0.000020487 0.000004867 -0.000000032 5 6 0.000027827 0.000027127 -0.000000297 6 6 -0.000000883 -0.000040234 0.000000134 7 1 0.000003392 -0.000002883 -0.000000063 8 1 -0.000004839 -0.000000184 0.000000048 9 1 -0.000002778 -0.000004896 0.000000072 10 1 0.000000465 0.000004315 0.000000046 11 6 -0.000003086 0.000021308 0.000000336 12 6 -0.000052049 0.000068720 -0.000002240 13 16 -0.000005406 -0.000031213 -0.000000239 14 1 0.000018107 -0.000013346 0.000008589 15 1 0.000019076 -0.000014188 -0.000006872 16 1 0.000003875 -0.000011555 0.000000221 17 1 0.000003733 -0.000011471 -0.000000589 18 8 0.000001608 0.000001039 -0.000000664 19 8 0.000001949 0.000001282 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068720 RMS 0.000017608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028234 RMS 0.000006219 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.91D-07 DEPred=-8.71D-08 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00842 0.01167 0.01485 0.02154 Eigenvalues --- 0.02155 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03219 0.03280 0.05288 0.05830 0.06995 Eigenvalues --- 0.07444 0.07943 0.08623 0.09467 0.10886 Eigenvalues --- 0.11847 0.14288 0.15866 0.16002 0.16017 Eigenvalues --- 0.16117 0.20094 0.21572 0.22033 0.22538 Eigenvalues --- 0.22871 0.24675 0.27425 0.30140 0.32248 Eigenvalues --- 0.33724 0.33752 0.33819 0.34031 0.37202 Eigenvalues --- 0.37230 0.37360 0.38001 0.39755 0.40989 Eigenvalues --- 0.42788 0.44622 0.45342 0.47587 0.50404 Eigenvalues --- 0.62581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.79939408D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52159 -0.59077 -0.13315 0.45044 -0.24812 Iteration 1 RMS(Cart)= 0.00006450 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64992 0.00002 0.00003 0.00004 0.00008 2.65000 R2 2.63779 -0.00002 -0.00004 -0.00003 -0.00007 2.63772 R3 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R4 2.63289 -0.00001 -0.00006 0.00000 -0.00005 2.63284 R5 2.05684 0.00000 0.00000 0.00000 -0.00001 2.05684 R6 2.68176 0.00001 0.00001 0.00004 0.00005 2.68181 R7 2.81681 -0.00001 -0.00004 -0.00003 -0.00007 2.81675 R8 2.63290 -0.00002 -0.00002 -0.00004 -0.00006 2.63285 R9 2.81671 0.00000 0.00003 -0.00002 0.00001 2.81673 R10 2.64992 0.00002 0.00004 0.00004 0.00008 2.64999 R11 2.05684 0.00000 0.00001 -0.00001 -0.00001 2.05684 R12 2.05871 0.00000 -0.00001 0.00001 0.00000 2.05870 R13 3.36278 0.00000 0.00000 -0.00003 -0.00002 3.36276 R14 2.09750 -0.00001 -0.00004 0.00001 -0.00003 2.09747 R15 2.09750 -0.00001 -0.00004 0.00001 -0.00003 2.09747 R16 3.36297 -0.00003 -0.00014 -0.00003 -0.00017 3.36280 R17 2.09741 0.00001 0.00007 -0.00001 0.00006 2.09747 R18 2.09740 0.00001 0.00008 -0.00001 0.00007 2.09747 R19 2.73337 0.00000 -0.00002 0.00003 0.00001 2.73338 R20 2.73337 0.00000 -0.00002 0.00003 0.00001 2.73338 A1 2.10256 0.00000 0.00001 0.00000 0.00000 2.10256 A2 2.08643 0.00000 -0.00005 0.00000 -0.00005 2.08638 A3 2.09419 0.00000 0.00005 0.00001 0.00005 2.09424 A4 2.08393 0.00000 -0.00002 0.00001 -0.00001 2.08392 A5 2.09776 0.00000 -0.00002 -0.00002 -0.00004 2.09771 A6 2.10150 0.00000 0.00004 0.00001 0.00005 2.10155 A7 2.09671 0.00000 0.00003 -0.00002 0.00001 2.09671 A8 2.17187 0.00001 0.00005 0.00003 0.00008 2.17195 A9 2.01461 -0.00001 -0.00008 0.00000 -0.00008 2.01453 A10 2.09667 0.00000 -0.00001 0.00001 0.00001 2.09668 A11 2.01454 0.00000 0.00003 -0.00003 0.00000 2.01455 A12 2.17197 0.00000 -0.00003 0.00001 -0.00001 2.17196 A13 2.08394 0.00000 -0.00001 0.00001 -0.00001 2.08393 A14 2.10149 0.00001 0.00008 -0.00001 0.00007 2.10156 A15 2.09776 0.00000 -0.00006 0.00000 -0.00006 2.09770 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09419 0.00000 0.00005 0.00000 0.00005 2.09425 A18 2.08642 0.00000 -0.00006 0.00000 -0.00005 2.08637 A19 1.83707 0.00000 -0.00004 0.00003 -0.00001 1.83706 A20 1.94736 0.00000 -0.00003 0.00001 -0.00003 1.94734 A21 1.94737 0.00000 -0.00003 0.00000 -0.00003 1.94734 A22 1.95944 0.00000 0.00002 -0.00003 -0.00001 1.95943 A23 1.95944 0.00000 0.00002 -0.00003 -0.00001 1.95943 A24 1.81655 0.00001 0.00006 0.00002 0.00009 1.81664 A25 1.83696 0.00001 0.00008 0.00002 0.00010 1.83706 A26 1.94720 0.00000 0.00004 0.00004 0.00009 1.94729 A27 1.94720 0.00000 0.00005 0.00004 0.00009 1.94729 A28 1.95933 0.00000 0.00007 0.00000 0.00007 1.95940 A29 1.95934 0.00000 0.00007 0.00000 0.00006 1.95940 A30 1.81721 -0.00001 -0.00031 -0.00010 -0.00040 1.81680 A31 1.72160 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90866 0.00000 0.00005 -0.00003 0.00002 1.90868 A33 1.90866 0.00000 0.00005 -0.00003 0.00003 1.90868 A34 1.90866 0.00000 0.00001 0.00000 0.00002 1.90867 A35 1.90865 0.00000 0.00002 0.00001 0.00002 1.90867 A36 2.07467 0.00000 -0.00011 0.00004 -0.00007 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14155 0.00000 0.00005 0.00000 0.00005 -3.14159 D18 1.01219 -0.00001 -0.00012 -0.00003 -0.00015 1.01204 D19 -1.01226 0.00001 0.00021 0.00003 0.00024 -1.01202 D20 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 D21 -2.12941 -0.00001 -0.00011 -0.00003 -0.00015 -2.12955 D22 2.12933 0.00001 0.00021 0.00004 0.00024 2.12957 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00004 0.00000 -0.00004 0.00000 -0.00005 0.00000 D28 -2.12963 0.00000 -0.00003 0.00002 -0.00001 -2.12964 D29 2.12971 0.00000 -0.00006 -0.00002 -0.00008 2.12963 D30 -3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14159 D31 1.01197 0.00000 -0.00003 0.00002 -0.00001 1.01196 D32 -1.01188 0.00000 -0.00007 -0.00002 -0.00009 -1.01196 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00006 0.00000 0.00006 0.00000 0.00007 0.00001 D38 -1.99194 0.00000 0.00003 0.00001 0.00004 -1.99189 D39 1.99181 0.00000 0.00010 0.00000 0.00009 1.99191 D40 2.12177 0.00000 0.00001 0.00001 0.00002 2.12179 D41 0.12989 0.00000 -0.00002 0.00002 0.00000 0.12989 D42 -2.16954 0.00000 0.00004 0.00000 0.00005 -2.16950 D43 -2.12189 0.00000 0.00012 0.00000 0.00012 -2.12178 D44 2.16941 0.00000 0.00009 0.00001 0.00010 2.16951 D45 -0.13002 0.00000 0.00015 -0.00001 0.00015 -0.12987 D46 0.00006 0.00000 -0.00006 0.00000 -0.00007 -0.00001 D47 1.99194 0.00000 -0.00001 -0.00004 -0.00004 1.99190 D48 -1.99182 0.00000 -0.00013 0.00003 -0.00010 -1.99192 D49 2.12155 0.00001 0.00008 0.00006 0.00014 2.12169 D50 -2.16976 0.00001 0.00014 0.00003 0.00017 -2.16959 D51 0.12967 0.00001 0.00002 0.00009 0.00011 0.12978 D52 -2.12143 -0.00001 -0.00021 -0.00007 -0.00028 -2.12171 D53 -0.12955 -0.00001 -0.00016 -0.00010 -0.00026 -0.12980 D54 2.16988 -0.00001 -0.00028 -0.00004 -0.00031 2.16956 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.307593D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4191 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(12,13) 1.7796 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,15) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4678 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5437 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9885 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1927 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4071 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1324 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4389 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.4287 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4249 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4446 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4008 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4066 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1926 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4684 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9883 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5433 -DE/DX = 0.0 ! ! A19 A(4,11,13) 105.2565 -DE/DX = 0.0 ! ! A20 A(4,11,16) 111.5758 -DE/DX = 0.0 ! ! A21 A(4,11,17) 111.576 -DE/DX = 0.0 ! ! A22 A(13,11,16) 112.2678 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2678 -DE/DX = 0.0 ! ! A24 A(16,11,17) 104.0809 -DE/DX = 0.0 ! ! A25 A(3,12,13) 105.2498 -DE/DX = 0.0 ! ! A26 A(3,12,14) 111.5664 -DE/DX = 0.0 ! ! A27 A(3,12,15) 111.5663 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.2613 -DE/DX = 0.0 ! ! A29 A(13,12,15) 112.2618 -DE/DX = 0.0 ! ! A30 A(14,12,15) 104.1183 -DE/DX = 0.0 ! ! A31 A(11,13,12) 98.6401 -DE/DX = 0.0 ! ! A32 A(11,13,18) 109.3581 -DE/DX = 0.0 ! ! A33 A(11,13,19) 109.358 -DE/DX = 0.0 ! ! A34 A(12,13,18) 109.3579 -DE/DX = 0.0 ! ! A35 A(12,13,19) 109.3576 -DE/DX = 0.0 ! ! A36 A(18,13,19) 118.8698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -180.0024 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 57.9941 -DE/DX = 0.0 ! ! D19 D(2,3,12,15) -57.9983 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -0.0026 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.0061 -DE/DX = 0.0 ! ! D22 D(4,3,12,15) 122.0015 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0001 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 0.0024 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -122.0186 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 122.0235 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 180.0025 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 57.9815 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -57.9763 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0001 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) -0.0034 -DE/DX = 0.0 ! ! D38 D(4,11,13,18) -114.1297 -DE/DX = 0.0 ! ! D39 D(4,11,13,19) 114.1225 -DE/DX = 0.0 ! ! D40 D(16,11,13,12) 121.5684 -DE/DX = 0.0 ! ! D41 D(16,11,13,18) 7.4421 -DE/DX = 0.0 ! ! D42 D(16,11,13,19) -124.3057 -DE/DX = 0.0 ! ! D43 D(17,11,13,12) -121.5755 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) 124.2982 -DE/DX = 0.0 ! ! D45 D(17,11,13,19) -7.4496 -DE/DX = 0.0 ! ! D46 D(3,12,13,11) 0.0035 -DE/DX = 0.0 ! ! D47 D(3,12,13,18) 114.1299 -DE/DX = 0.0 ! ! D48 D(3,12,13,19) -114.1228 -DE/DX = 0.0 ! ! D49 D(14,12,13,11) 121.5557 -DE/DX = 0.0 ! ! D50 D(14,12,13,18) -124.3178 -DE/DX = 0.0 ! ! D51 D(14,12,13,19) 7.4295 -DE/DX = 0.0 ! ! D52 D(15,12,13,11) -121.549 -DE/DX = 0.0 ! ! D53 D(15,12,13,18) -7.4226 -DE/DX = 0.0 ! ! D54 D(15,12,13,19) 124.3247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028349 0.556423 0.010505 2 6 0 -0.626769 0.512683 0.004026 3 6 0 0.094691 1.704577 -0.004803 4 6 0 -0.586391 2.949584 -0.007187 5 6 0 -1.979200 2.984853 -0.000712 6 6 0 -2.698270 1.781011 0.008157 7 1 0 -2.594802 -0.374121 0.017413 8 1 0 -0.108982 -0.444699 0.005889 9 1 0 -2.506169 3.937214 -0.002511 10 1 0 -3.787394 1.805879 0.013231 11 6 0 0.287483 4.157046 -0.016812 12 6 0 1.582866 1.789115 -0.012273 13 16 0 1.952780 3.529823 -0.021982 14 1 0 2.017050 1.262106 -0.887275 15 1 0 2.025382 1.270093 0.863322 16 1 0 0.087622 4.812505 0.856353 17 1 0 0.079224 4.804636 -0.893877 18 8 0 2.604060 3.888501 1.218727 19 8 0 2.592050 3.877153 -1.272131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402277 0.000000 3 C 2.413668 1.393267 0.000000 4 C 2.794061 2.437262 1.419127 0.000000 5 C 2.428954 2.817929 2.437242 1.393271 0.000000 6 C 1.395857 2.428948 2.794037 2.413676 1.402275 7 H 1.089417 2.158646 3.399243 3.883470 3.414968 8 H 2.164772 1.088433 2.158932 3.427718 3.906353 9 H 3.414415 3.906354 3.427703 2.158931 1.088435 10 H 2.157635 3.414966 3.883449 3.399250 2.158643 11 C 4.281157 3.757349 2.460064 1.490540 2.551891 12 C 3.815877 2.551868 1.490592 2.460160 3.757425 13 S 4.969059 3.969619 2.604671 2.604665 3.969623 14 H 4.203480 2.888914 2.161018 3.224909 4.441156 15 H 4.203493 2.888938 2.161014 3.224877 4.441130 16 H 4.827735 4.441316 3.225036 2.161127 2.889053 17 H 4.827741 4.441342 3.225067 2.161129 2.889025 18 O 5.832818 4.828033 3.544500 3.544490 4.828032 19 O 5.832709 4.827943 3.544434 3.544425 4.827943 6 7 8 9 10 6 C 0.000000 7 H 2.157635 0.000000 8 H 3.414411 2.486848 0.000000 9 H 2.164770 4.312293 4.994772 0.000000 10 H 1.089420 2.484894 4.312293 2.486841 0.000000 11 C 3.815872 5.370308 4.618848 2.802324 4.704626 12 C 4.281192 4.704612 2.802250 4.618942 5.370346 13 S 4.969055 5.993565 4.477551 4.477562 5.993564 14 H 4.827556 4.976432 2.868960 5.329026 5.898997 15 H 4.827549 4.976454 2.869009 5.328992 5.898990 16 H 4.203639 5.899179 5.329178 2.869064 4.976585 17 H 4.203623 5.899186 5.329214 2.869008 4.976557 18 O 5.832812 6.829442 5.254351 5.254354 6.829438 19 O 5.832704 6.829326 5.254266 5.254272 6.829322 11 12 13 14 15 11 C 0.000000 12 C 2.699099 0.000000 13 S 1.779508 1.779605 0.000000 14 H 3.482784 1.109902 2.428045 0.000000 15 H 3.482733 1.109897 2.428048 1.750635 0.000000 16 H 1.109950 3.482981 2.428078 4.400939 4.037777 17 H 1.109949 3.483035 2.428077 4.037912 4.400940 18 O 2.639168 2.639247 1.446436 3.417277 2.705041 19 O 2.639166 2.639242 1.446436 2.705035 3.417314 16 17 18 19 16 H 0.000000 17 H 1.750268 0.000000 18 O 2.705099 3.417191 0.000000 19 O 3.417234 2.705105 2.490913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112286 -0.697920 0.000013 2 6 0 1.903647 -1.408957 -0.000006 3 6 0 0.698647 -0.709551 -0.000024 4 6 0 0.698631 0.709576 -0.000024 5 6 0 1.903642 1.408972 -0.000004 6 6 0 3.112279 0.697936 0.000015 7 1 0 4.055861 -1.242435 0.000027 8 1 0 1.908878 -2.497378 -0.000006 9 1 0 1.908875 2.497394 -0.000002 10 1 0 4.055853 1.242459 0.000032 11 6 0 -0.647556 1.349492 -0.000044 12 6 0 -0.647531 -1.349607 -0.000046 13 16 0 -1.807516 -0.000004 0.000011 14 1 0 -0.781082 -2.018864 0.875249 15 1 0 -0.781081 -2.018798 -0.875386 16 1 0 -0.781231 2.018979 -0.875205 17 1 0 -0.781228 2.019048 0.875063 18 8 0 -2.543117 0.000003 -1.245408 19 8 0 -2.542990 -0.000001 1.245505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274841 0.6758342 0.5999846 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04471 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53413 -0.52354 -0.52253 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137222 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848853 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797115 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797023 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772897 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772870 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772870 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924169 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924169 Mulliken charges: 1 1 C -0.137222 2 C -0.169615 3 C 0.042957 4 C 0.043028 5 C -0.169645 6 C -0.137202 7 H 0.151147 8 H 0.157527 9 H 0.157524 10 H 0.151145 11 C -0.797115 12 C -0.797023 13 S 2.444364 14 H 0.227104 15 H 0.227103 16 H 0.227130 17 H 0.227130 18 O -0.924169 19 O -0.924169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013925 2 C -0.012088 3 C 0.042957 4 C 0.043028 5 C -0.012121 6 C 0.013943 11 C -0.342855 12 C -0.342815 13 S 2.444364 18 O -0.924169 19 O -0.924169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0011 Z= -0.0003 Tot= 5.5822 N-N= 3.409532402414D+02 E-N=-6.097484785271D+02 KE=-3.445632270339D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|CEJ15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.0283488306,0.5564228495,0.0105050361|C,-0.62676 87044,0.5126826668,0.0040258682|C,0.0946911938,1.7045768789,-0.0048025 053|C,-0.5863906603,2.9495841606,-0.0071873483|C,-1.9792003863,2.98485 33686,-0.0007124361|C,-2.6982697609,1.7810109969,0.0081572453|H,-2.594 8017139,-0.374121448,0.0174133888|H,-0.1089817233,-0.444699466,0.00588 85781|H,-2.5061685328,3.9372142557,-0.0025105429|H,-3.7873940225,1.805 8791635,0.0132308074|C,0.2874826192,4.1570457312,-0.0168124413|C,1.582 8656623,1.7891147259,-0.0122731369|S,1.9527795176,3.5298226152,-0.0219 824486|H,2.0170495971,1.2621055301,-0.8872749432|H,2.02538165,1.270092 5666,0.8633218683|H,0.0876218848,4.8125047434,0.8563534842|H,0.0792241 516,4.8046358311,-0.8938770162|O,2.604060334,3.8885013089,1.2187268232 |O,2.5920497547,3.8771531511,-1.2721313909||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.1016452|RMSD=8.701e-009|RMSF=1.761e-005|Dipole=-1.92691 5,-1.0536477,0.0140869|PG=C01 [X(C8H8O2S1)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:56:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0283488306,0.5564228495,0.0105050361 C,0,-0.6267687044,0.5126826668,0.0040258682 C,0,0.0946911938,1.7045768789,-0.0048025053 C,0,-0.5863906603,2.9495841606,-0.0071873483 C,0,-1.9792003863,2.9848533686,-0.0007124361 C,0,-2.6982697609,1.7810109969,0.0081572453 H,0,-2.5948017139,-0.374121448,0.0174133888 H,0,-0.1089817233,-0.444699466,0.0058885781 H,0,-2.5061685328,3.9372142557,-0.0025105429 H,0,-3.7873940225,1.8058791635,0.0132308074 C,0,0.2874826192,4.1570457312,-0.0168124413 C,0,1.5828656623,1.7891147259,-0.0122731369 S,0,1.9527795176,3.5298226152,-0.0219824486 H,0,2.0170495971,1.2621055301,-0.8872749432 H,0,2.02538165,1.2700925666,0.8633218683 H,0,0.0876218848,4.8125047434,0.8563534842 H,0,0.0792241516,4.8046358311,-0.8938770162 O,0,2.604060334,3.8885013089,1.2187268232 O,0,2.5920497547,3.8771531511,-1.2721313909 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4191 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.7795 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.7796 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4678 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5437 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9885 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4002 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1927 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4071 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1324 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 124.4389 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 115.4287 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4249 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4446 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4008 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4066 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1926 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4684 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9883 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5433 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 105.2565 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 111.5758 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 111.576 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 112.2678 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 112.2678 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 104.0809 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 105.2498 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 111.5664 calculate D2E/DX2 analytically ! ! A27 A(3,12,15) 111.5663 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 112.2613 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 112.2618 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 104.1183 calculate D2E/DX2 analytically ! ! A31 A(11,13,12) 98.6401 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 109.3581 calculate D2E/DX2 analytically ! ! A33 A(11,13,19) 109.358 calculate D2E/DX2 analytically ! ! A34 A(12,13,18) 109.3579 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 109.3576 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 118.8698 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 179.9976 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 57.9941 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,15) -57.9983 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -0.0026 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -122.0061 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,15) 122.0015 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 0.0024 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -122.0186 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 122.0235 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) -179.9975 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 57.9815 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -57.9763 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) -0.0034 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,18) -114.1297 calculate D2E/DX2 analytically ! ! D39 D(4,11,13,19) 114.1225 calculate D2E/DX2 analytically ! ! D40 D(16,11,13,12) 121.5684 calculate D2E/DX2 analytically ! ! D41 D(16,11,13,18) 7.4421 calculate D2E/DX2 analytically ! ! D42 D(16,11,13,19) -124.3057 calculate D2E/DX2 analytically ! ! D43 D(17,11,13,12) -121.5755 calculate D2E/DX2 analytically ! ! D44 D(17,11,13,18) 124.2982 calculate D2E/DX2 analytically ! ! D45 D(17,11,13,19) -7.4496 calculate D2E/DX2 analytically ! ! D46 D(3,12,13,11) 0.0035 calculate D2E/DX2 analytically ! ! D47 D(3,12,13,18) 114.1299 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,19) -114.1228 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,11) 121.5557 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,18) -124.3178 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,19) 7.4295 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,11) -121.549 calculate D2E/DX2 analytically ! ! D53 D(15,12,13,18) -7.4226 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,19) 124.3247 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 -2.028349 0.556423 0.010505 2 6 0 -0.626769 0.512683 0.004026 3 6 0 0.094691 1.704577 -0.004803 4 6 0 -0.586391 2.949584 -0.007187 5 6 0 -1.979200 2.984853 -0.000712 6 6 0 -2.698270 1.781011 0.008157 7 1 0 -2.594802 -0.374121 0.017413 8 1 0 -0.108982 -0.444699 0.005889 9 1 0 -2.506169 3.937214 -0.002511 10 1 0 -3.787394 1.805879 0.013231 11 6 0 0.287483 4.157046 -0.016812 12 6 0 1.582866 1.789115 -0.012273 13 16 0 1.952780 3.529823 -0.021982 14 1 0 2.017050 1.262106 -0.887275 15 1 0 2.025382 1.270093 0.863322 16 1 0 0.087622 4.812505 0.856353 17 1 0 0.079224 4.804636 -0.893877 18 8 0 2.604060 3.888501 1.218727 19 8 0 2.592050 3.877153 -1.272131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402277 0.000000 3 C 2.413668 1.393267 0.000000 4 C 2.794061 2.437262 1.419127 0.000000 5 C 2.428954 2.817929 2.437242 1.393271 0.000000 6 C 1.395857 2.428948 2.794037 2.413676 1.402275 7 H 1.089417 2.158646 3.399243 3.883470 3.414968 8 H 2.164772 1.088433 2.158932 3.427718 3.906353 9 H 3.414415 3.906354 3.427703 2.158931 1.088435 10 H 2.157635 3.414966 3.883449 3.399250 2.158643 11 C 4.281157 3.757349 2.460064 1.490540 2.551891 12 C 3.815877 2.551868 1.490592 2.460160 3.757425 13 S 4.969059 3.969619 2.604671 2.604665 3.969623 14 H 4.203480 2.888914 2.161018 3.224909 4.441156 15 H 4.203493 2.888938 2.161014 3.224877 4.441130 16 H 4.827735 4.441316 3.225036 2.161127 2.889053 17 H 4.827741 4.441342 3.225067 2.161129 2.889025 18 O 5.832818 4.828033 3.544500 3.544490 4.828032 19 O 5.832709 4.827943 3.544434 3.544425 4.827943 6 7 8 9 10 6 C 0.000000 7 H 2.157635 0.000000 8 H 3.414411 2.486848 0.000000 9 H 2.164770 4.312293 4.994772 0.000000 10 H 1.089420 2.484894 4.312293 2.486841 0.000000 11 C 3.815872 5.370308 4.618848 2.802324 4.704626 12 C 4.281192 4.704612 2.802250 4.618942 5.370346 13 S 4.969055 5.993565 4.477551 4.477562 5.993564 14 H 4.827556 4.976432 2.868960 5.329026 5.898997 15 H 4.827549 4.976454 2.869009 5.328992 5.898990 16 H 4.203639 5.899179 5.329178 2.869064 4.976585 17 H 4.203623 5.899186 5.329214 2.869008 4.976557 18 O 5.832812 6.829442 5.254351 5.254354 6.829438 19 O 5.832704 6.829326 5.254266 5.254272 6.829322 11 12 13 14 15 11 C 0.000000 12 C 2.699099 0.000000 13 S 1.779508 1.779605 0.000000 14 H 3.482784 1.109902 2.428045 0.000000 15 H 3.482733 1.109897 2.428048 1.750635 0.000000 16 H 1.109950 3.482981 2.428078 4.400939 4.037777 17 H 1.109949 3.483035 2.428077 4.037912 4.400940 18 O 2.639168 2.639247 1.446436 3.417277 2.705041 19 O 2.639166 2.639242 1.446436 2.705035 3.417314 16 17 18 19 16 H 0.000000 17 H 1.750268 0.000000 18 O 2.705099 3.417191 0.000000 19 O 3.417234 2.705105 2.490913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112286 -0.697920 0.000013 2 6 0 1.903647 -1.408957 -0.000006 3 6 0 0.698647 -0.709551 -0.000024 4 6 0 0.698631 0.709576 -0.000024 5 6 0 1.903642 1.408972 -0.000004 6 6 0 3.112279 0.697936 0.000015 7 1 0 4.055861 -1.242435 0.000027 8 1 0 1.908878 -2.497378 -0.000006 9 1 0 1.908875 2.497394 -0.000002 10 1 0 4.055853 1.242459 0.000032 11 6 0 -0.647556 1.349492 -0.000044 12 6 0 -0.647531 -1.349607 -0.000046 13 16 0 -1.807516 -0.000004 0.000011 14 1 0 -0.781082 -2.018864 0.875249 15 1 0 -0.781081 -2.018798 -0.875386 16 1 0 -0.781231 2.018979 -0.875205 17 1 0 -0.781228 2.019048 0.875063 18 8 0 -2.543117 0.000003 -1.245408 19 8 0 -2.542990 -0.000001 1.245505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274841 0.6758342 0.5999846 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 340.9532402414 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_3\Product\3_PRODUCT_cheletropic_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101645174851 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04471 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53413 -0.52354 -0.52253 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137222 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957043 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848853 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797115 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797023 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555637 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772897 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772870 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772870 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924169 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924169 Mulliken charges: 1 1 C -0.137222 2 C -0.169615 3 C 0.042957 4 C 0.043028 5 C -0.169645 6 C -0.137202 7 H 0.151147 8 H 0.157527 9 H 0.157524 10 H 0.151145 11 C -0.797115 12 C -0.797023 13 S 2.444363 14 H 0.227104 15 H 0.227103 16 H 0.227130 17 H 0.227130 18 O -0.924169 19 O -0.924169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013925 2 C -0.012088 3 C 0.042957 4 C 0.043028 5 C -0.012121 6 C 0.013943 11 C -0.342855 12 C -0.342815 13 S 2.444363 18 O -0.924169 19 O -0.924169 APT charges: 1 1 C -0.187390 2 C -0.190016 3 C 0.135005 4 C 0.135125 5 C -0.190062 6 C -0.187344 7 H 0.190322 8 H 0.187811 9 H 0.187804 10 H 0.190317 11 C -1.152581 12 C -1.152346 13 S 3.461359 14 H 0.271797 15 H 0.271795 16 H 0.271845 17 H 0.271847 18 O -1.257606 19 O -1.257599 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002932 2 C -0.002205 3 C 0.135005 4 C 0.135125 5 C -0.002258 6 C 0.002973 11 C -0.608889 12 C -0.608753 13 S 3.461359 18 O -1.257606 19 O -1.257599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0011 Z= -0.0003 Tot= 5.5822 N-N= 3.409532402414D+02 E-N=-6.097484784955D+02 KE=-3.445632271547D+01 Exact polarizability: 112.849 -0.004 89.453 0.001 0.000 42.434 Approx polarizability: 83.516 -0.002 79.043 0.001 0.000 32.958 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5143 -0.6894 -0.1176 -0.0094 0.6047 1.4345 Low frequencies --- 51.5994 127.8768 230.3880 Diagonal vibrational polarizability: 47.8214919 41.0192098 108.7049113 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 -- 51.5993 127.8768 230.3880 Red. masses -- 5.0470 3.8458 3.5024 Frc consts -- 0.0079 0.0371 0.1095 IR Inten -- 7.7742 0.0000 12.2092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 13 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 14 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 15 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 17 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 18 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4180 298.7276 299.2792 Red. masses -- 3.2576 10.8254 5.8771 Frc consts -- 0.1332 0.5692 0.3101 IR Inten -- 0.0000 13.1239 20.9263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.06 -0.16 0.00 2 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 -0.03 0.17 0.00 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 5 6 0.00 0.00 -0.02 0.20 -0.03 0.00 0.17 0.04 0.00 6 6 0.00 0.00 -0.04 0.23 0.00 0.00 0.07 -0.16 0.00 7 1 0.00 0.00 0.09 0.23 -0.01 0.00 -0.14 -0.28 0.00 8 1 0.00 0.00 0.03 0.22 0.03 0.00 -0.37 0.04 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.15 0.00 12 6 0.00 0.00 -0.18 0.08 0.11 0.00 0.05 0.16 0.00 13 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 14 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 1 -0.03 0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 17 1 0.03 -0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9386 404.0274 450.0150 Red. masses -- 2.6821 2.5578 6.7352 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9692 14.2687 151.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 0.15 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 12 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 13 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 16 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9511 495.8655 535.1879 Red. masses -- 2.3523 12.6015 6.0899 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6317 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 8 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 9 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 12 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 13 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 14 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 16 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9462 637.9560 796.5497 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9725 0.0000 43.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 8 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 13 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 15 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 18 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.8478 824.5992 849.9915 Red. masses -- 4.5351 5.8582 6.3763 Frc consts -- 1.7009 2.3469 2.7143 IR Inten -- 38.4531 12.0115 198.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 2 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 6 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 8 1 0.03 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 11 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 13 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 16 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 17 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 18 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6362 885.0866 900.1988 Red. masses -- 1.4866 2.9397 1.8408 Frc consts -- 0.6701 1.3568 0.8789 IR Inten -- 0.0000 11.8356 61.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 8 1 0.00 0.00 -0.42 -0.26 0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 11 6 0.00 0.00 0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 6 0.00 0.00 -0.12 0.17 0.08 0.00 0.00 0.00 0.15 13 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.32 0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 15 1 0.07 -0.32 0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 16 1 -0.07 -0.32 -0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 17 1 0.07 0.32 -0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2397 956.4903 983.6286 Red. masses -- 1.4437 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9378 IR Inten -- 0.0000 1.9701 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 15 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 17 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 18 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4394 1036.0694 1052.4058 Red. masses -- 15.5993 1.2136 1.1908 Frc consts -- 9.7211 0.7676 0.7771 IR Inten -- 438.2634 93.1565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 3 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 4 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 5 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 6 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 12 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 13 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 15 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 16 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 17 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2124 1136.9667 1146.4544 Red. masses -- 3.4475 1.4861 1.5245 Frc consts -- 2.3526 1.1319 1.1805 IR Inten -- 76.9785 16.5626 7.7291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 8 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 13 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7291 1204.2442 1209.1197 Red. masses -- 6.3967 1.1307 1.1625 Frc consts -- 5.2988 0.9661 1.0014 IR Inten -- 627.6956 130.3041 30.2010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 7 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 8 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.12 0.01 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.16 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 12 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 13 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.35 0.27 15 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.35 -0.27 16 1 0.33 0.26 0.09 0.18 0.34 0.26 -0.19 -0.34 -0.26 17 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.34 0.26 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2465 1232.4220 1246.5006 Red. masses -- 1.1970 1.2284 1.3707 Frc consts -- 1.0484 1.0993 1.2548 IR Inten -- 56.1228 119.7002 291.1633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 2 6 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 3 6 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 4 6 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 5 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 6 6 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 7 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.27 0.00 8 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 9 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 10 1 0.14 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.27 0.00 11 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 12 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 14 1 -0.39 -0.15 -0.18 -0.14 -0.16 -0.17 0.39 0.09 0.15 15 1 -0.39 -0.15 0.18 -0.14 -0.16 0.17 0.39 0.09 -0.15 16 1 0.40 -0.14 -0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 17 1 0.40 -0.14 0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0953 1288.6130 1374.2573 Red. masses -- 1.9393 1.5770 3.9688 Frc consts -- 1.8028 1.5428 4.4161 IR Inten -- 51.9562 0.2375 58.1808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 4 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 5 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 8 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 13 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.4564 1519.2813 1641.9541 Red. masses -- 5.1530 5.5921 10.3513 Frc consts -- 6.8171 7.6050 16.4425 IR Inten -- 6.2202 78.3568 0.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 7 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 8 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 12 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 17 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1659.9509 2657.8938 2659.2182 Red. masses -- 11.3504 1.0841 1.0854 Frc consts -- 18.4269 4.5122 4.5220 IR Inten -- 2.6527 2.5583 323.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.05 12 6 -0.05 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 13 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.02 -0.03 -0.06 -0.29 0.34 0.07 0.35 -0.41 15 1 0.03 -0.02 0.03 0.06 0.29 0.34 -0.07 -0.35 -0.41 16 1 -0.03 -0.02 -0.03 -0.07 0.35 -0.41 -0.06 0.29 -0.34 17 1 -0.03 -0.02 0.03 0.07 -0.35 -0.41 0.06 -0.29 -0.34 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0686 2745.4271 2747.2017 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3429 24.1593 4.4013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 8 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 6 0.01 0.04 0.00 -0.01 -0.04 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 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 15 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 16 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 17 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8284 2758.2868 2767.5463 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.6168 331.0967 81.7247 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 -0.45 0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 8 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 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 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 15 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.06 0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 17 1 -0.01 0.05 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.046502670.390413007.97909 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52748 0.67583 0.59998 Zero-point vibrational energy 357595.7 (Joules/Mol) 85.46743 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.24 183.99 331.48 379.00 429.80 (Kelvin) 430.60 467.51 581.30 647.47 654.57 713.44 770.02 844.48 917.88 1146.06 1147.92 1186.41 1222.95 1258.40 1273.44 1295.18 1313.95 1376.17 1415.22 1479.69 1490.67 1514.18 1548.43 1635.84 1649.49 1706.00 1732.64 1739.65 1754.22 1773.18 1793.43 1807.24 1854.02 1977.25 2155.94 2185.90 2362.40 2388.30 3824.11 3826.02 3942.34 3950.05 3952.61 3962.14 3968.55 3981.88 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.335 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176728D-46 -46.752695 -107.652060 Total V=0 0.785756D+16 15.895288 36.600253 Vib (Bot) 0.240800D-60 -60.618344 -139.578895 Vib (Bot) 1 0.400568D+01 0.602677 1.387714 Vib (Bot) 2 0.159507D+01 0.202781 0.466921 Vib (Bot) 3 0.854753D+00 -0.068159 -0.156942 Vib (Bot) 4 0.736106D+00 -0.133060 -0.306381 Vib (Bot) 5 0.637078D+00 -0.195808 -0.450863 Vib (Bot) 6 0.635707D+00 -0.196743 -0.453018 Vib (Bot) 7 0.576800D+00 -0.238975 -0.550260 Vib (Bot) 8 0.439845D+00 -0.356700 -0.821333 Vib (Bot) 9 0.381066D+00 -0.419000 -0.964784 Vib (Bot) 10 0.375417D+00 -0.425486 -0.979718 Vib (Bot) 11 0.332661D+00 -0.477998 -1.100631 Vib (Bot) 12 0.297382D+00 -0.526686 -1.212739 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355531 Vib (V=0) 0.107063D+03 2.029639 4.673417 Vib (V=0) 1 0.453677D+01 0.656747 1.512215 Vib (V=0) 2 0.217161D+01 0.336781 0.775467 Vib (V=0) 3 0.149025D+01 0.173260 0.398947 Vib (V=0) 4 0.138986D+01 0.142971 0.329203 Vib (V=0) 5 0.130986D+01 0.117224 0.269918 Vib (V=0) 6 0.130878D+01 0.116866 0.269095 Vib (V=0) 7 0.126335D+01 0.101523 0.233764 Vib (V=0) 8 0.116593D+01 0.066673 0.153520 Vib (V=0) 9 0.112866D+01 0.052562 0.121029 Vib (V=0) 10 0.112525D+01 0.051249 0.118006 Vib (V=0) 11 0.110055D+01 0.041611 0.095812 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857303D+06 5.933134 13.661547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032411 0.000022509 0.000000142 2 6 0.000028902 0.000009650 -0.000000282 3 6 0.000013003 -0.000030847 0.000000594 4 6 -0.000020495 0.000004872 -0.000000033 5 6 0.000027836 0.000027132 -0.000000297 6 6 -0.000000884 -0.000040244 0.000000135 7 1 0.000003392 -0.000002884 -0.000000062 8 1 -0.000004839 -0.000000184 0.000000048 9 1 -0.000002778 -0.000004896 0.000000073 10 1 0.000000465 0.000004315 0.000000046 11 6 -0.000003089 0.000021310 0.000000336 12 6 -0.000052050 0.000068717 -0.000002240 13 16 -0.000005405 -0.000031212 -0.000000240 14 1 0.000018107 -0.000013346 0.000008589 15 1 0.000019076 -0.000014188 -0.000006872 16 1 0.000003875 -0.000011556 0.000000222 17 1 0.000003734 -0.000011471 -0.000000590 18 8 0.000001609 0.000001039 -0.000000662 19 8 0.000001950 0.000001283 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068717 RMS 0.000017610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028231 RMS 0.000006219 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08942 0.09143 0.10738 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16229 Eigenvalues --- 0.16735 0.21590 0.22424 0.24283 0.25033 Eigenvalues --- 0.25135 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28308 0.28530 0.36959 0.39098 0.46346 Eigenvalues --- 0.46743 0.51646 0.52343 0.53734 0.54458 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 43.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64992 0.00002 0.00000 0.00012 0.00012 2.65004 R2 2.63779 -0.00002 0.00000 -0.00012 -0.00012 2.63767 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63289 -0.00001 0.00000 -0.00009 -0.00009 2.63280 R5 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R6 2.68176 0.00001 0.00000 0.00011 0.00011 2.68187 R7 2.81681 -0.00001 0.00000 -0.00007 -0.00007 2.81674 R8 2.63290 -0.00002 0.00000 -0.00010 -0.00010 2.63280 R9 2.81671 0.00000 0.00000 0.00002 0.00002 2.81674 R10 2.64992 0.00002 0.00000 0.00012 0.00012 2.65004 R11 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 3.36278 0.00000 0.00000 0.00000 0.00000 3.36278 R14 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R15 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R16 3.36297 -0.00003 0.00000 -0.00018 -0.00018 3.36278 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 2.09740 0.00001 0.00000 0.00007 0.00007 2.09747 R19 2.73337 0.00000 0.00000 0.00001 0.00001 2.73338 R20 2.73337 0.00000 0.00000 0.00001 0.00001 2.73338 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08643 0.00000 0.00000 -0.00009 -0.00009 2.08634 A3 2.09419 0.00000 0.00000 0.00008 0.00008 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09776 0.00000 0.00000 -0.00008 -0.00008 2.09768 A6 2.10150 0.00000 0.00000 0.00008 0.00008 2.10158 A7 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09669 A8 2.17187 0.00001 0.00000 0.00010 0.00010 2.17197 A9 2.01461 -0.00001 0.00000 -0.00009 -0.00009 2.01453 A10 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01454 0.00000 0.00000 -0.00002 -0.00002 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10149 0.00001 0.00000 0.00009 0.00009 2.10158 A15 2.09776 0.00000 0.00000 -0.00008 -0.00008 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09419 0.00000 0.00000 0.00009 0.00009 2.09428 A18 2.08642 0.00000 0.00000 -0.00009 -0.00009 2.08634 A19 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A20 1.94736 0.00000 0.00000 -0.00005 -0.00005 1.94732 A21 1.94737 0.00000 0.00000 -0.00005 -0.00005 1.94732 A22 1.95944 0.00000 0.00000 -0.00005 -0.00005 1.95940 A23 1.95944 0.00000 0.00000 -0.00005 -0.00005 1.95940 A24 1.81655 0.00001 0.00000 0.00018 0.00018 1.81673 A25 1.83696 0.00001 0.00000 0.00012 0.00012 1.83707 A26 1.94720 0.00000 0.00000 0.00012 0.00012 1.94732 A27 1.94720 0.00000 0.00000 0.00012 0.00012 1.94732 A28 1.95933 0.00000 0.00000 0.00007 0.00007 1.95940 A29 1.95934 0.00000 0.00000 0.00006 0.00006 1.95940 A30 1.81721 -0.00001 0.00000 -0.00047 -0.00047 1.81673 A31 1.72160 0.00000 0.00000 -0.00002 -0.00002 1.72158 A32 1.90866 0.00000 0.00000 0.00001 0.00001 1.90867 A33 1.90866 0.00000 0.00000 0.00001 0.00001 1.90867 A34 1.90866 0.00000 0.00000 0.00002 0.00002 1.90867 A35 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A36 2.07467 0.00000 0.00000 -0.00004 -0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 1.01219 -0.00001 0.00000 -0.00018 -0.00018 1.01201 D19 -1.01226 0.00001 0.00000 0.00026 0.00026 -1.01201 D20 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D21 -2.12941 -0.00001 0.00000 -0.00018 -0.00018 -2.12959 D22 2.12933 0.00001 0.00000 0.00026 0.00026 2.12959 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D28 -2.12963 0.00000 0.00000 0.00004 0.00004 -2.12959 D29 2.12971 0.00000 0.00000 -0.00013 -0.00013 2.12959 D30 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D31 1.01197 0.00000 0.00000 0.00004 0.00004 1.01201 D32 -1.01188 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 -1.99194 0.00000 0.00000 0.00004 0.00004 -1.99189 D39 1.99181 0.00000 0.00000 0.00008 0.00008 1.99189 D40 2.12177 0.00000 0.00000 -0.00002 -0.00002 2.12175 D41 0.12989 0.00000 0.00000 -0.00004 -0.00004 0.12985 D42 -2.16954 0.00000 0.00000 0.00000 0.00000 -2.16954 D43 -2.12189 0.00000 0.00000 0.00015 0.00015 -2.12175 D44 2.16941 0.00000 0.00000 0.00013 0.00013 2.16954 D45 -0.13002 0.00000 0.00000 0.00017 0.00017 -0.12985 D46 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D47 1.99194 0.00000 0.00000 -0.00005 -0.00005 1.99189 D48 -1.99182 0.00000 0.00000 -0.00008 -0.00008 -1.99189 D49 2.12155 0.00001 0.00000 0.00020 0.00020 2.12175 D50 -2.16976 0.00001 0.00000 0.00021 0.00021 -2.16954 D51 0.12967 0.00001 0.00000 0.00018 0.00018 0.12985 D52 -2.12143 -0.00001 0.00000 -0.00032 -0.00032 -2.12175 D53 -0.12955 -0.00001 0.00000 -0.00031 -0.00031 -0.12985 D54 2.16988 -0.00001 0.00000 -0.00033 -0.00033 2.16954 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.672980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4191 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(12,13) 1.7796 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,15) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4678 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5437 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9885 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1927 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4071 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1324 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4389 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.4287 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4249 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4446 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4008 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4066 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1926 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4684 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9883 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5433 -DE/DX = 0.0 ! ! A19 A(4,11,13) 105.2565 -DE/DX = 0.0 ! ! A20 A(4,11,16) 111.5758 -DE/DX = 0.0 ! ! A21 A(4,11,17) 111.576 -DE/DX = 0.0 ! ! A22 A(13,11,16) 112.2678 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2678 -DE/DX = 0.0 ! ! A24 A(16,11,17) 104.0809 -DE/DX = 0.0 ! ! A25 A(3,12,13) 105.2498 -DE/DX = 0.0 ! ! A26 A(3,12,14) 111.5664 -DE/DX = 0.0 ! ! A27 A(3,12,15) 111.5663 -DE/DX = 0.0 ! ! A28 A(13,12,14) 112.2613 -DE/DX = 0.0 ! ! A29 A(13,12,15) 112.2618 -DE/DX = 0.0 ! ! A30 A(14,12,15) 104.1183 -DE/DX = 0.0 ! ! A31 A(11,13,12) 98.6401 -DE/DX = 0.0 ! ! A32 A(11,13,18) 109.3581 -DE/DX = 0.0 ! ! A33 A(11,13,19) 109.358 -DE/DX = 0.0 ! ! A34 A(12,13,18) 109.3579 -DE/DX = 0.0 ! ! A35 A(12,13,19) 109.3576 -DE/DX = 0.0 ! ! A36 A(18,13,19) 118.8698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 179.9976 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 57.9941 -DE/DX = 0.0 ! ! D19 D(2,3,12,15) -57.9983 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -0.0026 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.0061 -DE/DX = 0.0 ! ! D22 D(4,3,12,15) 122.0015 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0001 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 0.0024 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -122.0186 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 122.0235 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) -179.9975 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 57.9815 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -57.9763 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) -0.0034 -DE/DX = 0.0 ! ! D38 D(4,11,13,18) -114.1297 -DE/DX = 0.0 ! ! D39 D(4,11,13,19) 114.1225 -DE/DX = 0.0 ! ! D40 D(16,11,13,12) 121.5684 -DE/DX = 0.0 ! ! D41 D(16,11,13,18) 7.4421 -DE/DX = 0.0 ! ! D42 D(16,11,13,19) -124.3057 -DE/DX = 0.0 ! ! D43 D(17,11,13,12) -121.5755 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) 124.2982 -DE/DX = 0.0 ! ! D45 D(17,11,13,19) -7.4496 -DE/DX = 0.0 ! ! D46 D(3,12,13,11) 0.0035 -DE/DX = 0.0 ! ! D47 D(3,12,13,18) 114.1299 -DE/DX = 0.0 ! ! D48 D(3,12,13,19) -114.1228 -DE/DX = 0.0 ! ! D49 D(14,12,13,11) 121.5557 -DE/DX = 0.0 ! ! D50 D(14,12,13,18) -124.3178 -DE/DX = 0.0 ! ! D51 D(14,12,13,19) 7.4295 -DE/DX = 0.0 ! ! D52 D(15,12,13,11) -121.549 -DE/DX = 0.0 ! ! D53 D(15,12,13,18) -7.4226 -DE/DX = 0.0 ! ! 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:57:12 2018.