Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8184. 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 08-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Freeze Non aromatic Xylylene Endo Optimisation.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12923 -1.31273 1.57833 C 0.52113 -2.0438 0.53947 C 1.03081 -1.34828 -0.53256 C 1.43128 0.07436 -0.38885 C 0.74281 0.83035 0.69075 C -0.21842 0.05463 1.5027 H -0.6496 -1.86728 2.35965 H 0.47147 -3.12782 0.53872 H 1.35113 -1.86147 -1.44074 H -0.79921 0.6197 2.23288 C 0.98059 2.12555 0.94908 H 1.68419 2.72738 0.39315 C 2.37059 0.60234 -1.18665 H 2.8623 0.04919 -1.97388 H 0.48048 2.67648 1.7321 H 2.71297 1.62488 -1.1104 S -1.58023 0.65811 -0.38232 O -2.63775 0.36899 0.522 O -0.59521 -0.17528 -1.04525 Add virtual bond connecting atoms O19 and C3 Dist= 3.91D+00. Add virtual bond connecting atoms O19 and C4 Dist= 4.05D+00. The following ModRedundant input section has been read: B 6 17 F B 3 19 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 estimate D2E/DX2 ! ! R2 R(1,6) 1.3723 estimate D2E/DX2 ! ! R3 R(1,7) 1.0903 estimate D2E/DX2 ! ! R4 R(2,3) 1.3758 estimate D2E/DX2 ! ! R5 R(2,8) 1.0852 estimate D2E/DX2 ! ! R6 R(3,4) 1.4849 estimate D2E/DX2 ! ! R7 R(3,9) 1.0912 estimate D2E/DX2 ! ! R8 R(3,19) 2.0695 Frozen ! ! R9 R(4,5) 1.487 estimate D2E/DX2 ! ! R10 R(4,13) 1.3407 estimate D2E/DX2 ! ! R11 R(4,19) 2.1447 estimate D2E/DX2 ! ! R12 R(5,6) 1.4782 estimate D2E/DX2 ! ! R13 R(5,11) 1.3419 estimate D2E/DX2 ! ! R14 R(6,10) 1.0908 estimate D2E/DX2 ! ! R15 R(6,17) 2.4025 Frozen ! ! R16 R(11,12) 1.08 estimate D2E/DX2 ! ! R17 R(11,15) 1.0802 estimate D2E/DX2 ! ! R18 R(13,14) 1.0805 estimate D2E/DX2 ! ! R19 R(13,16) 1.081 estimate D2E/DX2 ! ! R20 R(17,18) 1.4212 estimate D2E/DX2 ! ! R21 R(17,19) 1.4506 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9943 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5934 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.0137 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.4945 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.4318 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.4281 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.587 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2993 estimate D2E/DX2 ! ! A9 A(2,3,19) 100.8657 estimate D2E/DX2 ! ! A10 A(4,3,9) 116.869 estimate D2E/DX2 ! ! A11 A(9,3,19) 106.9194 estimate D2E/DX2 ! ! A12 A(3,4,5) 115.6262 estimate D2E/DX2 ! ! A13 A(3,4,13) 120.5736 estimate D2E/DX2 ! ! A14 A(5,4,13) 123.7932 estimate D2E/DX2 ! ! A15 A(5,4,19) 81.0199 estimate D2E/DX2 ! ! A16 A(13,4,19) 121.715 estimate D2E/DX2 ! ! A17 A(4,5,6) 115.6636 estimate D2E/DX2 ! ! A18 A(4,5,11) 123.2596 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.0636 estimate D2E/DX2 ! ! A20 A(1,6,5) 120.723 estimate D2E/DX2 ! ! A21 A(1,6,10) 120.922 estimate D2E/DX2 ! ! A22 A(5,6,10) 116.2379 estimate D2E/DX2 ! ! A23 A(5,11,12) 123.6558 estimate D2E/DX2 ! ! A24 A(5,11,15) 123.3527 estimate D2E/DX2 ! ! A25 A(12,11,15) 112.99 estimate D2E/DX2 ! ! A26 A(4,13,14) 123.4193 estimate D2E/DX2 ! ! A27 A(4,13,16) 123.5322 estimate D2E/DX2 ! ! A28 A(14,13,16) 113.0484 estimate D2E/DX2 ! ! A29 A(18,17,19) 132.7818 estimate D2E/DX2 ! ! A30 A(3,19,17) 138.241 estimate D2E/DX2 ! ! A31 A(4,19,17) 115.777 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.9105 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -171.8357 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 171.9173 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.9921 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -23.501 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 173.6605 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 163.8478 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 1.0093 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 25.81 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -167.3343 estimate D2E/DX2 ! ! D11 D(1,2,3,19) -49.7201 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -163.4541 estimate D2E/DX2 ! ! D13 D(8,2,3,9) 3.4016 estimate D2E/DX2 ! ! D14 D(8,2,3,19) 121.0158 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -25.542 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 153.5309 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 167.0393 estimate D2E/DX2 ! ! D18 D(9,3,4,13) -13.8878 estimate D2E/DX2 ! ! D19 D(2,3,19,17) 45.5726 estimate D2E/DX2 ! ! D20 D(9,3,19,17) 173.2572 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.7564 estimate D2E/DX2 ! ! D22 D(3,4,5,11) -179.5507 estimate D2E/DX2 ! ! D23 D(13,4,5,6) -177.2831 estimate D2E/DX2 ! ! D24 D(13,4,5,11) 1.4098 estimate D2E/DX2 ! ! D25 D(19,4,5,6) 60.3966 estimate D2E/DX2 ! ! D26 D(19,4,5,11) -120.9105 estimate D2E/DX2 ! ! D27 D(3,4,13,14) 1.4361 estimate D2E/DX2 ! ! D28 D(3,4,13,16) -178.6787 estimate D2E/DX2 ! ! D29 D(5,4,13,14) -179.5697 estimate D2E/DX2 ! ! D30 D(5,4,13,16) 0.3155 estimate D2E/DX2 ! ! D31 D(19,4,13,14) -78.4537 estimate D2E/DX2 ! ! D32 D(19,4,13,16) 101.4315 estimate D2E/DX2 ! ! D33 D(5,4,19,17) 11.8789 estimate D2E/DX2 ! ! D34 D(13,4,19,17) -112.4738 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 22.102 estimate D2E/DX2 ! ! D36 D(4,5,6,10) -174.2898 estimate D2E/DX2 ! ! D37 D(11,5,6,1) -156.622 estimate D2E/DX2 ! ! D38 D(11,5,6,10) 6.9862 estimate D2E/DX2 ! ! D39 D(4,5,11,12) 0.4113 estimate D2E/DX2 ! ! D40 D(4,5,11,15) 179.9208 estimate D2E/DX2 ! ! D41 D(6,5,11,12) 179.0358 estimate D2E/DX2 ! ! D42 D(6,5,11,15) -1.4547 estimate D2E/DX2 ! ! D43 D(18,17,19,3) -66.4958 estimate D2E/DX2 ! ! D44 D(18,17,19,4) -110.9823 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471467 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980593 2.125546 0.949083 12 1 0 1.684192 2.727375 0.393148 13 6 0 2.370594 0.602340 -1.186653 14 1 0 2.862299 0.049191 -1.973881 15 1 0 0.480481 2.676483 1.732097 16 1 0 2.712968 1.624883 -1.110397 17 16 0 -1.580232 0.658107 -0.382322 18 8 0 -2.637749 0.368991 0.521996 19 8 0 -0.595211 -0.175275 -1.045249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427114 0.000000 3 C 2.408899 1.375779 0.000000 4 C 2.868616 2.485305 1.484902 0.000000 5 C 2.478111 2.886657 2.515132 1.486960 0.000000 6 C 1.372348 2.424490 2.769660 2.509948 1.478163 7 H 1.090311 2.171360 3.384966 3.956543 3.464281 8 H 2.176276 1.085154 2.151102 3.469227 3.970372 9 H 3.406958 2.154852 1.091222 2.204619 3.487011 10 H 2.147458 3.421279 3.856111 3.485104 2.190978 11 C 3.667338 4.214539 3.776940 2.490090 1.341939 12 H 4.584273 4.913069 4.230228 2.777406 2.138564 13 C 4.190669 3.660886 2.455156 1.340736 2.495258 14 H 4.839653 4.022267 2.717479 2.135600 3.493238 15 H 4.038463 4.868787 4.650835 3.489051 2.135746 16 H 4.892532 4.580990 3.464573 2.137169 2.785127 17 S 3.135879 3.544814 3.296318 3.067571 2.564700 18 O 3.199481 3.974966 4.185624 4.180122 3.416069 19 O 2.897255 2.692383 2.069479 2.144722 2.411492 6 7 8 9 10 6 C 0.000000 7 H 2.148027 0.000000 8 H 3.396053 2.482243 0.000000 9 H 3.846920 4.294871 2.509122 0.000000 10 H 1.090774 2.494695 4.304495 4.927037 0.000000 11 C 2.456177 4.537607 5.293905 4.663141 2.661472 12 H 3.463321 5.515845 5.981234 4.952939 3.740886 13 C 3.773008 5.272271 4.527434 2.678477 4.662746 14 H 4.645155 5.897945 4.703468 2.493693 5.606158 15 H 2.723084 4.724053 5.925718 5.605175 2.473615 16 H 4.229301 5.961817 5.507455 3.757447 4.952104 17 S 2.402506 3.842146 4.403522 4.007672 2.729609 18 O 2.629405 3.511501 4.679228 4.973780 2.523927 19 O 2.585900 3.802523 3.516285 2.605366 3.379312 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 C 2.968775 2.735451 0.000000 14 H 4.049171 3.763434 1.080498 0.000000 15 H 1.080164 1.801193 4.048913 5.129327 0.000000 16 H 2.737379 2.129440 1.081032 1.802972 3.764257 17 S 3.237876 3.942041 4.032255 4.758142 3.576471 18 O 4.044786 4.925216 5.296927 6.048323 4.063524 19 O 3.428454 3.961066 3.069312 3.587076 4.123504 16 17 18 19 16 H 0.000000 17 S 4.460528 0.000000 18 O 5.733424 1.421170 0.000000 19 O 3.766810 1.450608 2.631435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341064 1.534763 1.253570 2 6 0 -0.563251 2.132827 0.325568 3 6 0 -1.258818 1.313938 -0.533721 4 6 0 -1.537795 -0.098785 -0.171341 5 6 0 -0.585952 -0.716157 0.789854 6 6 0 0.486983 0.170611 1.287268 7 1 0 0.990311 2.183890 1.841696 8 1 0 -0.575240 3.212033 0.212738 9 1 0 -1.800755 1.719821 -1.389483 10 1 0 1.245839 -0.296563 1.916294 11 6 0 -0.688186 -1.984967 1.214671 12 1 0 -1.463139 -2.663919 0.890966 13 6 0 -2.600008 -0.737086 -0.683052 14 1 0 -3.284142 -0.284687 -1.386452 15 1 0 0.003074 -2.435322 1.911876 16 1 0 -2.859615 -1.757097 -0.436454 17 16 0 1.427641 -0.578580 -0.792614 18 8 0 2.641823 -0.162834 -0.182170 19 8 0 0.275326 0.148867 -1.289863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4578938 1.0334063 0.8988391 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 350.8988724373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314981387762E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 1.0009 ********************************************************************** 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 -- -1.18087 -1.10792 -1.07825 -1.00875 -0.98480 Alpha occ. eigenvalues -- -0.89175 -0.84059 -0.76354 -0.75092 -0.70801 Alpha occ. eigenvalues -- -0.62634 -0.60275 -0.59475 -0.58504 -0.55294 Alpha occ. eigenvalues -- -0.53810 -0.52154 -0.51612 -0.50526 -0.48429 Alpha occ. eigenvalues -- -0.47340 -0.44767 -0.43778 -0.43244 -0.41320 Alpha occ. eigenvalues -- -0.38773 -0.37719 -0.35029 -0.30963 Alpha virt. eigenvalues -- -0.02719 -0.02094 0.02045 0.03605 0.04877 Alpha virt. eigenvalues -- 0.08726 0.10450 0.14291 0.14419 0.15866 Alpha virt. eigenvalues -- 0.17248 0.18627 0.19682 0.20443 0.21199 Alpha virt. eigenvalues -- 0.21758 0.21901 0.22276 0.22729 0.22965 Alpha virt. eigenvalues -- 0.23116 0.23433 0.24347 0.28093 0.29068 Alpha virt. eigenvalues -- 0.29434 0.30149 0.33138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.970938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.313563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.936106 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.367874 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.862124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838386 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862010 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826373 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.429842 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836887 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.382447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841847 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840642 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789674 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.601799 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 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.617203 Mulliken charges: 1 1 C 0.029062 2 C -0.313563 3 C 0.055623 4 C 0.063894 5 C 0.100951 6 C -0.367874 7 H 0.137876 8 H 0.161614 9 H 0.137990 10 H 0.173627 11 C -0.429842 12 H 0.163113 13 C -0.382447 14 H 0.158153 15 H 0.161139 16 H 0.159358 17 S 1.210326 18 O -0.601799 19 O -0.617203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166938 2 C -0.151949 3 C 0.193613 4 C 0.063894 5 C 0.100951 6 C -0.194247 11 C -0.105589 13 C -0.064936 17 S 1.210326 18 O -0.601799 19 O -0.617203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7904 Y= -1.2818 Z= -0.8466 Tot= 1.7276 N-N= 3.508988724373D+02 E-N=-6.302065108418D+02 KE=-3.458454896393D+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 -0.007014733 0.014228075 0.004345032 2 6 0.004306757 0.002099731 -0.019681307 3 6 0.016450151 -0.013395302 0.020019397 4 6 0.011787930 -0.001446636 0.001132993 5 6 0.007831512 0.004445778 0.009938583 6 6 0.018707783 -0.005158873 0.022555785 7 1 -0.000890602 0.000173395 -0.000138929 8 1 -0.000654804 0.000009379 -0.000145618 9 1 -0.003033050 0.001461762 -0.000159235 10 1 0.000018725 -0.001351849 0.002414421 11 6 -0.000775602 0.002509018 -0.000444214 12 1 0.000183448 -0.000505943 0.000806911 13 6 0.002028990 0.001326439 -0.001235796 14 1 -0.000308448 0.000439618 0.000477659 15 1 0.001089110 -0.000331134 0.000035070 16 1 -0.000018000 -0.000818121 -0.000076936 17 16 0.001730117 -0.013873268 -0.002194961 18 8 -0.007493943 0.002559272 -0.008504845 19 8 -0.043945339 0.007628661 -0.029144009 ------------------------------------------------------------------- Cartesian Forces: Max 0.043945339 RMS 0.010218265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029234665 RMS 0.006349838 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01208 0.01438 0.01811 0.02087 0.02140 Eigenvalues --- 0.02260 0.02275 0.02857 0.02857 0.02873 Eigenvalues --- 0.02873 0.03344 0.03411 0.04114 0.04595 Eigenvalues --- 0.06225 0.11910 0.15146 0.15346 0.15736 Eigenvalues --- 0.15905 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20150 0.20797 0.21630 0.22663 0.24991 Eigenvalues --- 0.25000 0.29981 0.32587 0.33860 0.34672 Eigenvalues --- 0.34723 0.34777 0.35379 0.35870 0.35934 Eigenvalues --- 0.35975 0.35999 0.40153 0.46681 0.49476 Eigenvalues --- 0.56773 0.57040 0.95365 1.100561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89835856D-02 EMin= 1.20828494D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.15551729 RMS(Int)= 0.01174430 Iteration 2 RMS(Cart)= 0.01722405 RMS(Int)= 0.00346208 Iteration 3 RMS(Cart)= 0.00026902 RMS(Int)= 0.00345830 Iteration 4 RMS(Cart)= 0.00000435 RMS(Int)= 0.00345830 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00345830 Iteration 1 RMS(Cart)= 0.00155530 RMS(Int)= 0.00044555 Iteration 2 RMS(Cart)= 0.00026398 RMS(Int)= 0.00047816 Iteration 3 RMS(Cart)= 0.00006291 RMS(Int)= 0.00049406 Iteration 4 RMS(Cart)= 0.00001668 RMS(Int)= 0.00049859 Iteration 5 RMS(Cart)= 0.00000451 RMS(Int)= 0.00049983 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050016 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00050025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69685 0.01470 0.00000 0.03060 0.02925 2.72611 R2 2.59336 -0.00571 0.00000 -0.00725 -0.00769 2.58568 R3 2.06039 0.00024 0.00000 0.00057 0.00057 2.06096 R4 2.59985 -0.01241 0.00000 -0.02297 -0.02407 2.57577 R5 2.05064 0.00002 0.00000 0.00005 0.00005 2.05069 R6 2.80606 -0.00098 0.00000 -0.00058 0.00557 2.81163 R7 2.06211 -0.00145 0.00000 -0.00346 -0.00346 2.05865 R8 3.91075 0.00908 0.00000 0.00000 0.00000 3.91075 R9 2.80995 0.00764 0.00000 0.01669 0.01532 2.82527 R10 2.53362 0.00206 0.00000 0.00309 0.00309 2.53672 R11 4.05294 0.02923 0.00000 0.24677 0.23995 4.29289 R12 2.79332 -0.00380 0.00000 -0.01031 -0.01084 2.78248 R13 2.53590 0.00178 0.00000 0.00268 0.00268 2.53858 R14 2.06126 0.00091 0.00000 0.00216 0.00216 2.06343 R15 4.54008 0.02584 0.00000 0.00000 0.00000 4.54008 R16 2.04083 -0.00058 0.00000 -0.00134 -0.00133 2.03949 R17 2.04121 -0.00065 0.00000 -0.00150 -0.00150 2.03972 R18 2.04184 -0.00071 0.00000 -0.00165 -0.00165 2.04019 R19 2.04285 -0.00078 0.00000 -0.00182 -0.00182 2.04103 R20 2.68562 -0.00036 0.00000 -0.00028 -0.00028 2.68534 R21 2.74125 -0.01188 0.00000 -0.01120 -0.01243 2.72883 A1 2.09429 0.00365 0.00000 0.01897 0.01856 2.11285 A2 2.06985 -0.00131 0.00000 -0.00548 -0.00568 2.06417 A3 2.11209 -0.00195 0.00000 -0.00911 -0.00934 2.10275 A4 2.06812 0.00022 0.00000 -0.00350 -0.00497 2.06315 A5 2.08448 0.00060 0.00000 0.00358 0.00368 2.08816 A6 2.11932 -0.00048 0.00000 0.00186 0.00279 2.12211 A7 2.10464 -0.00228 0.00000 -0.00081 0.00040 2.10505 A8 2.11707 0.00466 0.00000 0.01470 0.01176 2.12883 A9 1.76044 -0.00283 0.00000 -0.06231 -0.07096 1.68948 A10 2.03975 -0.00207 0.00000 -0.01159 -0.00937 2.03038 A11 1.86610 -0.00794 0.00000 -0.03555 -0.02689 1.83920 A12 2.01806 0.00438 0.00000 0.01704 0.01405 2.03210 A13 2.10441 0.00503 0.00000 0.01171 0.01407 2.11848 A14 2.16060 -0.00946 0.00000 -0.02892 -0.02831 2.13229 A15 1.41406 0.01086 0.00000 0.07259 0.06185 1.47591 A16 2.12433 -0.00135 0.00000 0.01016 0.01795 2.14228 A17 2.01871 -0.00073 0.00000 -0.00090 -0.00105 2.01766 A18 2.15129 -0.00005 0.00000 -0.00071 -0.00068 2.15061 A19 2.11296 0.00080 0.00000 0.00187 0.00193 2.11489 A20 2.10701 -0.00289 0.00000 -0.00571 -0.00483 2.10218 A21 2.11049 -0.00055 0.00000 -0.00650 -0.00712 2.10336 A22 2.02873 0.00371 0.00000 0.01495 0.01432 2.04305 A23 2.15820 -0.00016 0.00000 -0.00071 -0.00078 2.15742 A24 2.15291 0.00037 0.00000 0.00180 0.00174 2.15465 A25 1.97205 -0.00021 0.00000 -0.00094 -0.00101 1.97104 A26 2.15407 -0.00001 0.00000 -0.00005 -0.00005 2.15402 A27 2.15604 0.00018 0.00000 0.00087 0.00087 2.15691 A28 1.97307 -0.00017 0.00000 -0.00082 -0.00082 1.97225 A29 2.31748 0.01066 0.00000 0.03435 0.03435 2.35183 A30 2.41276 -0.00852 0.00000 -0.09501 -0.10295 2.30981 A31 2.02069 0.00016 0.00000 0.03867 0.03486 2.05555 D1 -0.01589 -0.00295 0.00000 -0.03803 -0.03746 -0.05335 D2 -2.99910 -0.00526 0.00000 -0.05177 -0.04853 -3.04763 D3 3.00052 0.00040 0.00000 0.00053 -0.00065 2.99988 D4 0.01732 -0.00192 0.00000 -0.01321 -0.01172 0.00560 D5 -0.41017 0.00422 0.00000 0.05172 0.04923 -0.36094 D6 3.03095 0.00252 0.00000 0.03839 0.03740 3.06834 D7 2.85968 0.00073 0.00000 0.01188 0.01128 2.87096 D8 0.01762 -0.00097 0.00000 -0.00145 -0.00055 0.01706 D9 0.45047 -0.00277 0.00000 -0.01752 -0.01707 0.43340 D10 -2.92053 -0.00143 0.00000 -0.00707 -0.00318 -2.92371 D11 -0.86778 -0.01137 0.00000 -0.09397 -0.08530 -0.95308 D12 -2.85281 -0.00031 0.00000 -0.00334 -0.00571 -2.85852 D13 0.05937 0.00104 0.00000 0.00710 0.00819 0.06756 D14 2.11212 -0.00890 0.00000 -0.07979 -0.07394 2.03819 D15 -0.44579 0.00539 0.00000 0.05263 0.05235 -0.39344 D16 2.67962 0.00237 0.00000 0.04098 0.04236 2.72198 D17 2.91539 0.00324 0.00000 0.03934 0.03659 2.95197 D18 -0.24239 0.00021 0.00000 0.02769 0.02660 -0.21579 D19 0.79539 -0.00843 0.00000 -0.16865 -0.16307 0.63232 D20 3.02391 -0.00837 0.00000 -0.20193 -0.19484 2.82907 D21 0.03066 -0.00404 0.00000 -0.03935 -0.04082 -0.01017 D22 -3.13375 -0.00302 0.00000 -0.02624 -0.02554 3.12389 D23 -3.09417 -0.00106 0.00000 -0.02772 -0.03119 -3.12536 D24 0.02460 -0.00005 0.00000 -0.01461 -0.01591 0.00870 D25 1.05412 -0.00469 0.00000 -0.08358 -0.08829 0.96583 D26 -2.11029 -0.00367 0.00000 -0.07046 -0.07301 -2.18330 D27 0.02507 -0.00028 0.00000 -0.02141 -0.01987 0.00519 D28 -3.11853 -0.00021 0.00000 -0.02022 -0.01869 -3.13722 D29 -3.13408 -0.00342 0.00000 -0.03356 -0.03001 3.11909 D30 0.00551 -0.00334 0.00000 -0.03237 -0.02882 -0.02332 D31 -1.36928 0.00376 0.00000 0.05594 0.05086 -1.31841 D32 1.77031 0.00384 0.00000 0.05713 0.05205 1.82236 D33 0.20733 -0.01252 0.00000 -0.19021 -0.20065 0.00667 D34 -1.96304 -0.00783 0.00000 -0.20440 -0.21332 -2.17636 D35 0.38575 -0.00139 0.00000 -0.01365 -0.01120 0.37455 D36 -3.04193 -0.00040 0.00000 -0.00426 -0.00316 -3.04510 D37 -2.73357 -0.00237 0.00000 -0.02641 -0.02610 -2.75967 D38 0.12193 -0.00139 0.00000 -0.01703 -0.01807 0.10386 D39 0.00718 -0.00119 0.00000 -0.01722 -0.01837 -0.01119 D40 3.14021 0.00024 0.00000 0.00502 0.00387 -3.13911 D41 3.12476 -0.00014 0.00000 -0.00346 -0.00231 3.12246 D42 -0.02539 0.00129 0.00000 0.01878 0.01993 -0.00546 D43 -1.16057 -0.01198 0.00000 -0.10690 -0.11661 -1.27718 D44 -1.93701 -0.00954 0.00000 -0.15115 -0.14144 -2.07844 Item Value Threshold Converged? Maximum Force 0.025512 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.990841 0.001800 NO RMS Displacement 0.162272 0.001200 NO Predicted change in Energy=-1.870283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189552 -1.209266 1.542365 2 6 0 0.452059 -1.978679 0.504378 3 6 0 1.010610 -1.308298 -0.542754 4 6 0 1.455981 0.102862 -0.387921 5 6 0 0.820389 0.883854 0.717203 6 6 0 -0.184303 0.158682 1.512665 7 1 0 -0.752166 -1.743777 2.308651 8 1 0 0.359553 -3.059908 0.502732 9 1 0 1.330946 -1.819348 -1.449941 10 1 0 -0.730171 0.731665 2.264998 11 6 0 1.134925 2.160764 0.991381 12 1 0 1.876522 2.723786 0.445643 13 6 0 2.401234 0.628732 -1.182858 14 1 0 2.887675 0.077216 -1.973297 15 1 0 0.680089 2.727369 1.789583 16 1 0 2.753732 1.646245 -1.099429 17 16 0 -1.743175 0.351212 -0.305269 18 8 0 -2.854565 -0.155340 0.421035 19 8 0 -0.679675 -0.242472 -1.080986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442594 0.000000 3 C 2.407886 1.363039 0.000000 4 C 2.855777 2.477271 1.487852 0.000000 5 C 2.466176 2.893969 2.535588 1.495066 0.000000 6 C 1.368281 2.447430 2.793670 2.511150 1.472426 7 H 1.090611 2.181911 3.380463 3.944299 3.451099 8 H 2.192539 1.085180 2.141273 3.463889 3.976383 9 H 3.411452 2.148765 1.089392 2.199639 3.502068 10 H 2.140486 3.441427 3.882685 3.494658 2.196149 11 C 3.662639 4.223561 3.795183 2.498101 1.343356 12 H 4.576063 4.913829 4.240806 2.782252 2.138810 13 C 4.185361 3.666693 2.468938 1.342373 2.484832 14 H 4.846054 4.037054 2.736691 2.136311 3.487567 15 H 4.039120 4.883712 4.672863 3.497366 2.137342 16 H 4.878108 4.583663 3.475296 2.138324 2.760291 17 S 2.874472 3.301965 3.223926 3.209846 2.810875 18 O 3.077408 3.776941 4.147021 4.393392 3.830526 19 O 2.838465 2.609333 2.069478 2.271700 2.598516 6 7 8 9 10 6 C 0.000000 7 H 2.139022 0.000000 8 H 3.416880 2.495889 0.000000 9 H 3.871126 4.297916 2.509088 0.000000 10 H 1.091919 2.475925 4.320776 4.955466 0.000000 11 C 2.453656 4.532302 5.300509 4.673304 2.672641 12 H 3.459087 5.508168 5.979596 4.952874 3.751459 13 C 3.764544 5.269095 4.540455 2.685134 4.658756 14 H 4.647108 5.907583 4.729024 2.508837 5.610728 15 H 2.724337 4.723552 5.937281 5.620567 2.489516 16 H 4.203323 5.949671 5.517869 3.762647 4.928835 17 S 2.402506 3.493373 4.087795 3.933423 2.788763 18 O 2.901822 3.241344 4.332868 4.877292 2.949582 19 O 2.670832 3.707939 3.395011 2.581716 3.485270 11 12 13 14 15 11 C 0.000000 12 H 1.079254 0.000000 13 C 2.945841 2.704920 0.000000 14 H 4.025248 3.725323 1.079624 0.000000 15 H 1.079372 1.799343 4.025174 5.104509 0.000000 16 H 2.693836 2.077942 1.080069 1.800954 3.716883 17 S 3.638577 4.392628 4.245386 4.929722 3.988326 18 O 4.648189 5.538335 5.550736 6.225772 4.762008 19 O 3.655547 4.202788 3.203338 3.691125 4.348458 16 17 18 19 16 H 0.000000 17 S 4.746575 0.000000 18 O 6.083627 1.421021 0.000000 19 O 3.918657 1.444032 2.644581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570232 0.838586 1.564798 2 6 0 -0.057872 1.910516 0.831635 3 6 0 -0.891934 1.585791 -0.196358 4 6 0 -1.578668 0.266258 -0.226887 5 6 0 -0.948384 -0.830571 0.569939 6 6 0 0.289845 -0.470138 1.280513 7 1 0 1.338257 1.093569 2.295930 8 1 0 0.245434 2.936141 1.015253 9 1 0 -1.240071 2.328428 -0.913343 10 1 0 0.820319 -1.274892 1.793598 11 6 0 -1.463572 -2.068319 0.654596 12 1 0 -2.376690 -2.370154 0.164799 13 6 0 -2.719825 0.087832 -0.910912 14 1 0 -3.202858 0.870674 -1.476091 15 1 0 -1.012934 -2.862265 1.230460 16 1 0 -3.249685 -0.852343 -0.954117 17 16 0 1.482091 -0.508807 -0.804935 18 8 0 2.769741 -0.360805 -0.222395 19 8 0 0.450988 0.404807 -1.237790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5373042 0.9432633 0.8581085 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 348.2576756349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982763 -0.150048 0.031185 0.103393 Ang= -21.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144748376155E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003530430 -0.003847957 0.000767051 2 6 -0.006721452 0.002470017 0.003654558 3 6 0.017236723 0.002972116 0.007314356 4 6 0.006001975 0.004021478 0.003415240 5 6 0.002773071 0.002961307 -0.002115081 6 6 0.006038239 -0.000957306 0.011491299 7 1 -0.001104119 -0.001123659 -0.000605304 8 1 -0.001528445 0.000237022 0.000902175 9 1 -0.002201494 0.000348601 -0.001130142 10 1 0.000734626 0.000078400 0.000507632 11 6 -0.000626708 -0.001719006 0.000061997 12 1 -0.000010837 -0.000047384 0.000025913 13 6 -0.000512936 -0.002704595 -0.000604472 14 1 -0.000511241 0.000220845 -0.000377078 15 1 0.000280030 -0.000356529 -0.000183078 16 1 0.000300773 -0.000244024 0.000243806 17 16 0.008451404 -0.004065119 0.003197747 18 8 -0.002872181 0.000026079 -0.005747322 19 8 -0.029257860 0.001729715 -0.020819297 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257860 RMS 0.006160669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011062427 RMS 0.003109193 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-02 DEPred=-1.87D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 5.0454D-01 1.7040D+00 Trust test= 9.10D-01 RLast= 5.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.01704 0.01806 0.02085 0.02099 Eigenvalues --- 0.02263 0.02563 0.02857 0.02864 0.02872 Eigenvalues --- 0.02873 0.03345 0.03556 0.04135 0.04222 Eigenvalues --- 0.05662 0.11603 0.15406 0.15616 0.15896 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16193 Eigenvalues --- 0.19395 0.20984 0.21930 0.23114 0.24998 Eigenvalues --- 0.25632 0.29981 0.32662 0.34113 0.34678 Eigenvalues --- 0.34724 0.34779 0.35379 0.35870 0.35934 Eigenvalues --- 0.35973 0.35999 0.40887 0.47217 0.50857 Eigenvalues --- 0.56857 0.57121 0.94689 1.100561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.70383679D-03 EMin= 1.23528756D-02 Quartic linear search produced a step of 0.48009. Iteration 1 RMS(Cart)= 0.09587092 RMS(Int)= 0.00564544 Iteration 2 RMS(Cart)= 0.00612969 RMS(Int)= 0.00252136 Iteration 3 RMS(Cart)= 0.00004855 RMS(Int)= 0.00252097 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00252097 Iteration 1 RMS(Cart)= 0.00110935 RMS(Int)= 0.00029968 Iteration 2 RMS(Cart)= 0.00016992 RMS(Int)= 0.00031985 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00032892 Iteration 4 RMS(Cart)= 0.00001003 RMS(Int)= 0.00033140 Iteration 5 RMS(Cart)= 0.00000269 RMS(Int)= 0.00033206 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72611 -0.00396 0.01404 -0.02381 -0.01124 2.71487 R2 2.58568 0.00074 -0.00369 0.00584 0.00149 2.58717 R3 2.06096 0.00069 0.00027 0.00268 0.00295 2.06391 R4 2.57577 0.00602 -0.01156 0.02403 0.01166 2.58743 R5 2.05069 -0.00011 0.00002 -0.00045 -0.00043 2.05026 R6 2.81163 -0.00221 0.00268 -0.01523 -0.00906 2.80258 R7 2.05865 0.00013 -0.00166 0.00173 0.00007 2.05872 R8 3.91075 0.00803 0.00000 0.00000 0.00000 3.91075 R9 2.82527 0.00099 0.00735 -0.00410 0.00233 2.82760 R10 2.53672 -0.00114 0.00149 -0.00392 -0.00243 2.53429 R11 4.29289 0.01098 0.11520 0.05755 0.16735 4.46024 R12 2.78248 0.00335 -0.00520 0.01787 0.01291 2.79540 R13 2.53858 -0.00212 0.00129 -0.00629 -0.00501 2.53357 R14 2.06343 0.00002 0.00104 -0.00065 0.00039 2.06382 R15 4.54008 0.01106 0.00000 0.00000 0.00000 4.54008 R16 2.03949 -0.00005 -0.00064 0.00028 -0.00036 2.03913 R17 2.03972 -0.00044 -0.00072 -0.00125 -0.00197 2.03775 R18 2.04019 -0.00007 -0.00079 0.00030 -0.00050 2.03970 R19 2.04103 -0.00011 -0.00087 0.00017 -0.00070 2.04033 R20 2.68534 -0.00070 -0.00014 -0.00084 -0.00097 2.68437 R21 2.72883 -0.00829 -0.00597 -0.00960 -0.01573 2.71309 A1 2.11285 -0.00157 0.00891 -0.01560 -0.00777 2.10509 A2 2.06417 -0.00013 -0.00273 -0.00334 -0.00607 2.05809 A3 2.10275 0.00171 -0.00449 0.01441 0.00981 2.11256 A4 2.06315 0.00304 -0.00239 0.01852 0.01489 2.07804 A5 2.08816 -0.00280 0.00177 -0.02018 -0.01856 2.06960 A6 2.12211 -0.00005 0.00134 0.00651 0.00821 2.13032 A7 2.10505 -0.00044 0.00019 0.00784 0.00877 2.11382 A8 2.12883 0.00041 0.00564 -0.00516 -0.00252 2.12630 A9 1.68948 0.00195 -0.03407 -0.00099 -0.04209 1.64739 A10 2.03038 0.00025 -0.00450 0.00073 -0.00157 2.02881 A11 1.83920 -0.00536 -0.01291 -0.03701 -0.04411 1.79509 A12 2.03210 -0.00178 0.00674 -0.01275 -0.00844 2.02366 A13 2.11848 0.00202 0.00676 -0.00496 0.00299 2.12147 A14 2.13229 -0.00027 -0.01359 0.01794 0.00559 2.13788 A15 1.47591 0.00371 0.02969 0.00497 0.02634 1.50225 A16 2.14228 -0.00369 0.00862 -0.00877 0.00524 2.14752 A17 2.01766 0.00226 -0.00050 0.01202 0.01079 2.02845 A18 2.15061 -0.00086 -0.00033 -0.00412 -0.00426 2.14635 A19 2.11489 -0.00140 0.00093 -0.00813 -0.00696 2.10792 A20 2.10218 -0.00062 -0.00232 0.00447 0.00295 2.10513 A21 2.10336 0.00032 -0.00342 0.00398 0.00003 2.10339 A22 2.04305 0.00031 0.00688 -0.00742 -0.00107 2.04199 A23 2.15742 0.00003 -0.00037 0.00056 0.00016 2.15758 A24 2.15465 -0.00010 0.00084 -0.00150 -0.00070 2.15395 A25 1.97104 0.00007 -0.00048 0.00102 0.00051 1.97155 A26 2.15402 -0.00005 -0.00002 -0.00042 -0.00045 2.15357 A27 2.15691 0.00007 0.00042 0.00025 0.00067 2.15758 A28 1.97225 -0.00002 -0.00039 0.00016 -0.00023 1.97202 A29 2.35183 -0.00177 0.01649 -0.02243 -0.00594 2.34590 A30 2.30981 -0.01032 -0.04942 -0.07967 -0.13470 2.17511 A31 2.05555 -0.00586 0.01673 -0.05111 -0.04104 2.01450 D1 -0.05335 0.00044 -0.01798 0.06930 0.05165 -0.00170 D2 -3.04763 -0.00096 -0.02330 0.03240 0.01169 -3.03594 D3 2.99988 0.00061 -0.00031 0.01160 0.01050 3.01037 D4 0.00560 -0.00079 -0.00563 -0.02530 -0.02946 -0.02387 D5 -0.36094 0.00115 0.02364 -0.01862 0.00327 -0.35767 D6 3.06834 0.00105 0.01795 -0.02159 -0.00445 3.06389 D7 2.87096 0.00107 0.00542 0.04128 0.04656 2.91752 D8 0.01706 0.00098 -0.00027 0.03832 0.03883 0.05589 D9 0.43340 -0.00136 -0.00819 -0.04959 -0.05747 0.37593 D10 -2.92371 -0.00011 -0.00152 -0.03034 -0.02938 -2.95309 D11 -0.95308 -0.00519 -0.04095 -0.07908 -0.11383 -1.06691 D12 -2.85852 -0.00017 -0.00274 -0.01427 -0.01840 -2.87692 D13 0.06756 0.00108 0.00393 0.00498 0.00970 0.07725 D14 2.03819 -0.00400 -0.03550 -0.04377 -0.07475 1.96343 D15 -0.39344 0.00259 0.02513 -0.00711 0.01746 -0.37599 D16 2.72198 0.00128 0.02034 0.00338 0.02446 2.74643 D17 2.95197 0.00139 0.01757 -0.02455 -0.00893 2.94304 D18 -0.21579 0.00007 0.01277 -0.01405 -0.00193 -0.21772 D19 0.63232 -0.00080 -0.07829 0.01174 -0.06310 0.56922 D20 2.82907 -0.00138 -0.09354 -0.00713 -0.09463 2.73443 D21 -0.01017 -0.00073 -0.01960 0.05484 0.03443 0.02427 D22 3.12389 -0.00133 -0.01226 0.02124 0.00965 3.13354 D23 -3.12536 0.00055 -0.01497 0.04463 0.02741 -3.09795 D24 0.00870 -0.00004 -0.00764 0.01103 0.00262 0.01131 D25 0.96583 0.00256 -0.04239 0.04592 -0.00024 0.96559 D26 -2.18330 0.00196 -0.03505 0.01232 -0.02503 -2.20833 D27 0.00519 0.00063 -0.00954 0.00381 -0.00480 0.00039 D28 -3.13722 0.00050 -0.00897 -0.00251 -0.01056 3.13541 D29 3.11909 -0.00078 -0.01441 0.01443 0.00245 3.12154 D30 -0.02332 -0.00091 -0.01384 0.00811 -0.00330 -0.02662 D31 -1.31841 0.00129 0.02442 0.02949 0.05055 -1.26786 D32 1.82236 0.00117 0.02499 0.02317 0.04480 1.86716 D33 0.00667 -0.00472 -0.09633 -0.05547 -0.15748 -0.15081 D34 -2.17636 -0.00582 -0.10241 -0.07827 -0.18584 -2.36220 D35 0.37455 -0.00019 -0.00538 -0.03937 -0.04310 0.33145 D36 -3.04510 -0.00009 -0.00152 -0.03476 -0.03549 -3.08059 D37 -2.75967 0.00039 -0.01253 -0.00654 -0.01891 -2.77858 D38 0.10386 0.00049 -0.00867 -0.00193 -0.01130 0.09256 D39 -0.01119 0.00029 -0.00882 0.02397 0.01425 0.00306 D40 -3.13911 0.00047 0.00186 0.01653 0.01748 -3.12163 D41 3.12246 -0.00033 -0.00111 -0.01135 -0.01156 3.11090 D42 -0.00546 -0.00014 0.00957 -0.01880 -0.00833 -0.01379 D43 -1.27718 -0.00911 -0.05598 -0.11965 -0.18225 -1.45943 D44 -2.07844 -0.00301 -0.06790 -0.07798 -0.13927 -2.21771 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.589143 0.001800 NO RMS Displacement 0.092622 0.001200 NO Predicted change in Energy=-5.066692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206965 -1.161948 1.550889 2 6 0 0.378233 -1.923178 0.482231 3 6 0 0.987352 -1.261141 -0.549958 4 6 0 1.474725 0.129994 -0.386635 5 6 0 0.849032 0.917065 0.721490 6 6 0 -0.156260 0.206151 1.541369 7 1 0 -0.795294 -1.698514 2.298424 8 1 0 0.233310 -2.998349 0.471007 9 1 0 1.291226 -1.774095 -1.461766 10 1 0 -0.663634 0.785292 2.315908 11 6 0 1.190171 2.183364 1.000067 12 1 0 1.936506 2.735800 0.450367 13 6 0 2.434931 0.634315 -1.175419 14 1 0 2.908675 0.073922 -1.966967 15 1 0 0.756739 2.751092 1.807915 16 1 0 2.810530 1.642939 -1.089711 17 16 0 -1.768525 0.163308 -0.239306 18 8 0 -2.901207 -0.467101 0.341605 19 8 0 -0.729436 -0.263618 -1.133332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436648 0.000000 3 C 2.418634 1.369209 0.000000 4 C 2.872489 2.484500 1.483060 0.000000 5 C 2.474940 2.888923 2.525925 1.496299 0.000000 6 C 1.369071 2.437519 2.799008 2.526481 1.479260 7 H 1.092174 2.173982 3.388570 3.963076 3.468687 8 H 2.175398 1.084952 2.151474 3.473211 3.971438 9 H 3.419853 2.152884 1.089429 2.194342 3.493492 10 H 2.141388 3.432734 3.889323 3.507952 2.201747 11 C 3.666948 4.217948 3.782636 2.494041 1.340707 12 H 4.582363 4.912770 4.228130 2.775615 2.136330 13 C 4.199872 3.676762 2.465652 1.341087 2.488631 14 H 4.859001 4.048470 2.735286 2.134668 3.490103 15 H 4.038151 4.873346 4.659481 3.493093 2.133657 16 H 4.893407 4.593937 3.471166 2.137216 2.766733 17 S 2.720214 3.079384 3.117758 3.246765 2.888405 18 O 3.033829 3.590914 4.067712 4.476119 4.015535 19 O 2.878370 2.567317 2.069478 2.360257 2.706647 6 7 8 9 10 6 C 0.000000 7 H 2.146916 0.000000 8 H 3.400921 2.467195 0.000000 9 H 3.877552 4.300966 2.520634 0.000000 10 H 1.092128 2.487354 4.303964 4.964148 0.000000 11 C 2.452601 4.549372 5.295813 4.661794 2.668827 12 H 3.459635 5.526409 5.981786 4.940830 3.747726 13 C 3.778694 5.286212 4.555666 2.681509 4.670467 14 H 4.660443 5.920682 4.747645 2.507296 5.622317 15 H 2.716861 4.737974 5.925991 5.608369 2.477879 16 H 4.217674 5.970489 5.533485 3.758036 4.940001 17 S 2.402506 3.294486 3.808932 3.822306 2.852501 18 O 3.070413 3.127362 4.031025 4.747303 3.236216 19 O 2.775470 3.720244 3.313538 2.544109 3.605800 11 12 13 14 15 11 C 0.000000 12 H 1.079061 0.000000 13 C 2.946476 2.703304 0.000000 14 H 4.025704 3.724811 1.079362 0.000000 15 H 1.078330 1.798616 4.024594 5.103704 0.000000 16 H 2.699036 2.080890 1.079696 1.800285 3.720523 17 S 3.790851 4.562962 4.332112 4.986883 4.155080 18 O 4.919137 5.802919 5.655868 6.275105 5.087966 19 O 3.771472 4.314146 3.289570 3.747630 4.466332 16 17 18 19 16 H 0.000000 17 S 4.886741 0.000000 18 O 6.254988 1.420508 0.000000 19 O 4.020972 1.435707 2.633141 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628978 0.343006 1.665407 2 6 0 0.176037 1.600098 1.137656 3 6 0 -0.724421 1.602759 0.106201 4 6 0 -1.585228 0.425384 -0.162624 5 6 0 -1.097017 -0.880371 0.381033 6 6 0 0.167212 -0.837383 1.147903 7 1 0 1.437539 0.358067 2.399468 8 1 0 0.636046 2.512312 1.502868 9 1 0 -0.967241 2.512272 -0.442142 10 1 0 0.565942 -1.791080 1.500350 11 6 0 -1.767946 -2.031037 0.228333 12 1 0 -2.706826 -2.109931 -0.297643 13 6 0 -2.740746 0.539483 -0.833651 14 1 0 -3.115380 1.476605 -1.216369 15 1 0 -1.431679 -2.972581 0.632333 16 1 0 -3.389843 -0.295079 -1.052563 17 16 0 1.489792 -0.392764 -0.807892 18 8 0 2.821346 -0.345598 -0.315367 19 8 0 0.527850 0.598349 -1.199830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6075884 0.9093694 0.8400200 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 347.4636633448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993050 -0.109970 0.004250 0.041725 Ang= -13.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883432051637E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0003 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 0.000724604 -0.002622188 -0.000215433 2 6 0.002256647 0.001252968 0.001577790 3 6 0.010125989 -0.001760322 0.007826194 4 6 0.000260822 0.004397907 0.005946724 5 6 0.000283743 -0.002657551 -0.001164475 6 6 0.005530007 -0.001215187 0.006026360 7 1 0.000479846 -0.000099578 0.000578191 8 1 -0.000792242 -0.000296662 -0.001025639 9 1 -0.001706658 -0.000352247 -0.000760833 10 1 0.000535468 0.000482892 -0.000786966 11 6 -0.000232111 0.000604905 0.000627675 12 1 0.000114651 0.000359353 -0.000314661 13 6 -0.000314060 -0.001833436 -0.001010117 14 1 -0.000228704 -0.000035124 -0.000581891 15 1 -0.000205657 0.000444440 0.000191602 16 1 0.000540779 0.000058312 0.000385864 17 16 -0.000419237 0.006497639 0.001647541 18 8 -0.001486516 -0.000904020 -0.002009220 19 8 -0.015467371 -0.002322102 -0.016938707 ------------------------------------------------------------------- Cartesian Forces: Max 0.016938707 RMS 0.004001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010924556 RMS 0.002211578 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.64D-03 DEPred=-5.07D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 8.4853D-01 1.4152D+00 Trust test= 1.11D+00 RLast= 4.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01238 0.01783 0.01953 0.02037 0.02164 Eigenvalues --- 0.02194 0.02345 0.02827 0.02857 0.02867 Eigenvalues --- 0.02873 0.03275 0.03316 0.04152 0.04288 Eigenvalues --- 0.05622 0.11529 0.15443 0.15845 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16933 Eigenvalues --- 0.18779 0.20696 0.22015 0.22889 0.24986 Eigenvalues --- 0.25540 0.30081 0.32836 0.34097 0.34677 Eigenvalues --- 0.34730 0.34777 0.35382 0.35872 0.35936 Eigenvalues --- 0.35981 0.36004 0.40561 0.47280 0.50799 Eigenvalues --- 0.56926 0.57148 0.95483 1.100781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77315786D-03 EMin= 1.23840955D-02 Quartic linear search produced a step of 0.15171. Iteration 1 RMS(Cart)= 0.02824591 RMS(Int)= 0.00128522 Iteration 2 RMS(Cart)= 0.00177903 RMS(Int)= 0.00038667 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00038665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038665 Iteration 1 RMS(Cart)= 0.00007893 RMS(Int)= 0.00001833 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001946 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71487 -0.00253 -0.00170 -0.00399 -0.00564 2.70923 R2 2.58717 0.00021 0.00023 -0.00130 -0.00090 2.58627 R3 2.06391 0.00019 0.00045 0.00095 0.00139 2.06530 R4 2.58743 -0.00073 0.00177 -0.00556 -0.00391 2.58352 R5 2.05026 0.00041 -0.00007 0.00128 0.00122 2.05148 R6 2.80258 -0.00003 -0.00137 -0.00576 -0.00747 2.79510 R7 2.05872 0.00033 0.00001 0.00045 0.00046 2.05918 R8 3.91075 0.01092 0.00000 0.00000 0.00000 3.91075 R9 2.82760 -0.00156 0.00035 -0.00212 -0.00198 2.82562 R10 2.53429 0.00003 -0.00037 0.00040 0.00003 2.53432 R11 4.46024 0.00414 0.02539 0.08583 0.11062 4.57086 R12 2.79540 0.00018 0.00196 0.00149 0.00358 2.79898 R13 2.53357 0.00135 -0.00076 0.00275 0.00199 2.53556 R14 2.06382 -0.00055 0.00006 -0.00137 -0.00131 2.06251 R15 4.54008 0.00811 0.00000 0.00000 0.00000 4.54008 R16 2.03913 0.00042 -0.00006 0.00106 0.00100 2.04013 R17 2.03775 0.00046 -0.00030 0.00101 0.00071 2.03846 R18 2.03970 0.00034 -0.00008 0.00074 0.00067 2.04037 R19 2.04033 0.00027 -0.00011 0.00047 0.00037 2.04070 R20 2.68437 0.00076 -0.00015 0.00066 0.00051 2.68488 R21 2.71309 0.00266 -0.00239 -0.00033 -0.00269 2.71040 A1 2.10509 -0.00141 -0.00118 -0.00976 -0.01107 2.09401 A2 2.05809 0.00077 -0.00092 0.00493 0.00399 2.06208 A3 2.11256 0.00064 0.00149 0.00449 0.00596 2.11851 A4 2.07804 0.00145 0.00226 0.00197 0.00380 2.08185 A5 2.06960 -0.00020 -0.00282 0.00151 -0.00116 2.06844 A6 2.13032 -0.00127 0.00125 -0.00422 -0.00281 2.12751 A7 2.11382 -0.00025 0.00133 0.00482 0.00617 2.11999 A8 2.12630 -0.00212 -0.00038 -0.01280 -0.01326 2.11304 A9 1.64739 0.00515 -0.00639 0.01189 0.00417 1.65156 A10 2.02881 0.00234 -0.00024 0.00588 0.00558 2.03440 A11 1.79509 -0.00323 -0.00669 -0.03397 -0.04048 1.75460 A12 2.02366 -0.00054 -0.00128 -0.00882 -0.00994 2.01372 A13 2.12147 -0.00167 0.00045 -0.00304 -0.00315 2.11833 A14 2.13788 0.00220 0.00085 0.01188 0.01314 2.15102 A15 1.50225 0.00178 0.00400 0.01661 0.01952 1.52177 A16 2.14752 -0.00478 0.00079 -0.00374 -0.00255 2.14497 A17 2.02845 0.00008 0.00164 0.00036 0.00146 2.02992 A18 2.14635 0.00067 -0.00065 0.00285 0.00244 2.14879 A19 2.10792 -0.00076 -0.00106 -0.00300 -0.00381 2.10411 A20 2.10513 0.00042 0.00045 0.00299 0.00347 2.10860 A21 2.10339 0.00055 0.00000 0.00230 0.00228 2.10568 A22 2.04199 -0.00114 -0.00016 -0.00773 -0.00794 2.03405 A23 2.15758 -0.00001 0.00002 -0.00019 -0.00017 2.15741 A24 2.15395 0.00020 -0.00011 0.00166 0.00155 2.15550 A25 1.97155 -0.00018 0.00008 -0.00138 -0.00131 1.97024 A26 2.15357 -0.00006 -0.00007 -0.00049 -0.00056 2.15301 A27 2.15758 0.00007 0.00010 0.00071 0.00081 2.15838 A28 1.97202 -0.00001 -0.00004 -0.00020 -0.00024 1.97178 A29 2.34590 -0.00368 -0.00090 -0.01075 -0.01165 2.33424 A30 2.17511 -0.00481 -0.02044 -0.02442 -0.04703 2.12808 A31 2.01450 -0.00571 -0.00623 -0.07704 -0.08391 1.93059 D1 -0.00170 0.00009 0.00784 0.01475 0.02257 0.02087 D2 -3.03594 0.00047 0.00177 0.02258 0.02444 -3.01149 D3 3.01037 0.00017 0.00159 0.01215 0.01370 3.02407 D4 -0.02387 0.00055 -0.00447 0.01998 0.01557 -0.00829 D5 -0.35767 -0.00062 0.00050 -0.01904 -0.01865 -0.37631 D6 3.06389 0.00026 -0.00068 -0.00757 -0.00834 3.05555 D7 2.91752 -0.00071 0.00706 -0.01635 -0.00928 2.90824 D8 0.05589 0.00018 0.00589 -0.00487 0.00103 0.05693 D9 0.37593 0.00031 -0.00872 0.00855 -0.00006 0.37586 D10 -2.95309 0.00036 -0.00446 -0.00452 -0.00898 -2.96207 D11 -1.06691 -0.00066 -0.01727 -0.04120 -0.05840 -1.12530 D12 -2.87692 -0.00001 -0.00279 0.00082 -0.00188 -2.87879 D13 0.07725 0.00004 0.00147 -0.01224 -0.01079 0.06646 D14 1.96343 -0.00098 -0.01134 -0.04893 -0.06021 1.90323 D15 -0.37599 -0.00004 0.00265 -0.02329 -0.02102 -0.39701 D16 2.74643 -0.00093 0.00371 -0.02163 -0.01813 2.72831 D17 2.94304 0.00036 -0.00136 -0.00899 -0.01053 2.93251 D18 -0.21772 -0.00053 -0.00029 -0.00733 -0.00764 -0.22536 D19 0.56922 0.00371 -0.00957 0.11730 0.10694 0.67616 D20 2.73443 0.00236 -0.01436 0.09930 0.08494 2.81938 D21 0.02427 -0.00018 0.00522 0.01752 0.02286 0.04712 D22 3.13354 -0.00070 0.00146 0.02442 0.02613 -3.12351 D23 -3.09795 0.00076 0.00416 0.01603 0.02010 -3.07785 D24 0.01131 0.00025 0.00040 0.02293 0.02338 0.03469 D25 0.96559 0.00453 -0.00004 0.00358 0.00270 0.96829 D26 -2.20833 0.00402 -0.00380 0.01048 0.00597 -2.20235 D27 0.00039 0.00082 -0.00073 -0.00063 -0.00142 -0.00104 D28 3.13541 0.00087 -0.00160 0.00127 -0.00040 3.13501 D29 3.12154 -0.00016 0.00037 0.00089 0.00143 3.12297 D30 -0.02662 -0.00011 -0.00050 0.00279 0.00246 -0.02416 D31 -1.26786 0.00022 0.00767 0.03296 0.04053 -1.22733 D32 1.86716 0.00027 0.00680 0.03486 0.04156 1.90872 D33 -0.15081 0.00223 -0.02389 0.06351 0.04052 -0.11029 D34 -2.36220 0.00001 -0.02819 0.03744 0.00988 -2.35233 D35 0.33145 0.00075 -0.00654 0.00308 -0.00347 0.32798 D36 -3.08059 0.00015 -0.00538 -0.00651 -0.01187 -3.09246 D37 -2.77858 0.00123 -0.00287 -0.00377 -0.00678 -2.78536 D38 0.09256 0.00063 -0.00171 -0.01337 -0.01518 0.07738 D39 0.00306 0.00046 0.00216 0.00110 0.00319 0.00625 D40 -3.12163 0.00011 0.00265 -0.00607 -0.00349 -3.12512 D41 3.11090 -0.00006 -0.00175 0.00838 0.00670 3.11760 D42 -0.01379 -0.00041 -0.00126 0.00121 0.00002 -0.01377 D43 -1.45943 -0.00398 -0.02765 -0.10986 -0.13678 -1.59621 D44 -2.21771 -0.00013 -0.02113 -0.05684 -0.07871 -2.29642 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.146589 0.001800 NO RMS Displacement 0.029239 0.001200 NO Predicted change in Energy=-1.622985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189177 -1.174162 1.565298 2 6 0 0.379279 -1.918633 0.479935 3 6 0 0.979359 -1.247819 -0.549132 4 6 0 1.478370 0.134589 -0.382738 5 6 0 0.846021 0.915213 0.724758 6 6 0 -0.149027 0.193771 1.551330 7 1 0 -0.761178 -1.719060 2.320518 8 1 0 0.227518 -2.993232 0.453023 9 1 0 1.271968 -1.764845 -1.462612 10 1 0 -0.647750 0.772979 2.330449 11 6 0 1.166740 2.188675 0.999993 12 1 0 1.899742 2.753828 0.444270 13 6 0 2.446098 0.626995 -1.169883 14 1 0 2.915582 0.059383 -1.959305 15 1 0 0.725246 2.752897 1.806435 16 1 0 2.833703 1.631348 -1.085015 17 16 0 -1.735998 0.172863 -0.252312 18 8 0 -2.896866 -0.389529 0.343260 19 8 0 -0.759523 -0.319962 -1.180096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433663 0.000000 3 C 2.416964 1.367138 0.000000 4 C 2.878956 2.483531 1.479105 0.000000 5 C 2.478635 2.882441 2.513818 1.495254 0.000000 6 C 1.368594 2.426776 2.786284 2.528348 1.481155 7 H 1.092912 2.174446 3.389163 3.969784 3.474037 8 H 2.172511 1.085596 2.148498 3.470791 3.966399 9 H 3.413515 2.143370 1.089671 2.194671 3.485502 10 H 2.141753 3.424027 3.875963 3.505611 2.197686 11 C 3.669708 4.214324 3.774174 2.495662 1.341761 12 H 4.587961 4.913753 4.224586 2.778832 2.137640 13 C 4.203576 3.670676 2.459997 1.341103 2.496593 14 H 4.856335 4.036741 2.728796 2.134666 3.495671 15 H 4.039320 4.868519 4.649623 3.495026 2.135812 16 H 4.902331 4.590820 3.466319 2.137851 2.781907 17 S 2.740590 3.063484 3.078896 3.217241 2.858770 18 O 3.072557 3.618006 4.069170 4.465923 3.982097 19 O 2.931235 2.570666 2.069479 2.418794 2.780628 6 7 8 9 10 6 C 0.000000 7 H 2.150652 0.000000 8 H 3.391910 2.467502 0.000000 9 H 3.865133 4.295096 2.503891 0.000000 10 H 1.091436 2.494640 4.298275 4.951078 0.000000 11 C 2.452520 4.553136 5.294664 4.658950 2.658322 12 H 3.460769 5.532407 5.985407 4.944563 3.737799 13 C 3.785149 5.288997 4.545543 2.680517 4.673919 14 H 4.662022 5.915937 4.729004 2.505190 5.622147 15 H 2.716349 4.740478 5.924310 5.603174 2.465721 16 H 4.232449 5.978801 5.526708 3.757089 4.952040 17 S 2.402506 3.339027 3.791708 3.777221 2.866195 18 O 3.057825 3.199745 4.068549 4.746772 3.218520 19 O 2.845578 3.769851 3.284464 2.508876 3.678442 11 12 13 14 15 11 C 0.000000 12 H 1.079591 0.000000 13 C 2.963775 2.725328 0.000000 14 H 4.043486 3.750885 1.079716 0.000000 15 H 1.078708 1.798592 4.042184 5.121853 0.000000 16 H 2.727020 2.114465 1.079891 1.800600 3.750193 17 S 3.749353 4.512783 4.305589 4.956198 4.117369 18 O 4.857091 5.735708 5.645369 6.268005 5.013523 19 O 3.841424 4.377035 3.342579 3.775906 4.535015 16 17 18 19 16 H 0.000000 17 S 4.868546 0.000000 18 O 6.242062 1.420777 0.000000 19 O 4.089979 1.434281 2.625583 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610351 0.333549 1.698833 2 6 0 0.160245 1.583445 1.159801 3 6 0 -0.727938 1.582343 0.120476 4 6 0 -1.586694 0.411187 -0.160024 5 6 0 -1.083939 -0.893643 0.369543 6 6 0 0.169711 -0.843311 1.156721 7 1 0 1.402446 0.352049 2.451627 8 1 0 0.615943 2.499004 1.523959 9 1 0 -0.962581 2.499162 -0.419679 10 1 0 0.565696 -1.798935 1.504874 11 6 0 -1.728688 -2.056123 0.187174 12 1 0 -2.655746 -2.146070 -0.358711 13 6 0 -2.742618 0.537097 -0.828265 14 1 0 -3.115488 1.480927 -1.196964 15 1 0 -1.379356 -2.998544 0.578864 16 1 0 -3.394581 -0.292493 -1.058238 17 16 0 1.466987 -0.366747 -0.808475 18 8 0 2.803879 -0.388262 -0.327995 19 8 0 0.574784 0.681459 -1.211465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5853877 0.9139814 0.8452804 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 347.1797446339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007630 0.001340 -0.002046 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.650145917677E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001117600 -0.001658546 -0.000714515 2 6 0.001771977 -0.001873808 0.003276150 3 6 0.010445184 -0.004724200 0.003589498 4 6 -0.001169803 0.005343745 0.005594015 5 6 0.000167349 -0.001004531 -0.000666563 6 6 0.006730106 0.000759426 0.004898650 7 1 0.000702919 0.000491997 0.000209452 8 1 -0.000579287 -0.000427409 -0.000930576 9 1 -0.001101715 0.000058397 -0.001522076 10 1 -0.000204235 0.000373883 -0.000503497 11 6 -0.000233414 -0.000249491 -0.000476078 12 1 0.000048159 0.000035421 -0.000084182 13 6 -0.000666251 -0.000829689 -0.000117732 14 1 -0.000275043 -0.000046887 -0.000535694 15 1 -0.000084436 0.000146668 0.000164088 16 1 0.000484590 -0.000016740 0.000538918 17 16 -0.003471784 0.006804694 0.002155328 18 8 -0.001596246 -0.000871460 -0.001279193 19 8 -0.009850470 -0.002311470 -0.013595996 ------------------------------------------------------------------- Cartesian Forces: Max 0.013595996 RMS 0.003409267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905561 RMS 0.001847687 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.33D-03 DEPred=-1.62D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.4270D+00 8.8093D-01 Trust test= 1.44D+00 RLast= 2.94D-01 DXMaxT set to 8.81D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01031 0.01249 0.01804 0.01944 0.02114 Eigenvalues --- 0.02240 0.02289 0.02814 0.02857 0.02872 Eigenvalues --- 0.02879 0.03139 0.03332 0.04138 0.04330 Eigenvalues --- 0.05847 0.11634 0.15379 0.15755 0.15839 Eigenvalues --- 0.15997 0.16000 0.16000 0.16006 0.16386 Eigenvalues --- 0.17439 0.20450 0.22053 0.23488 0.25022 Eigenvalues --- 0.25108 0.30355 0.33348 0.34131 0.34690 Eigenvalues --- 0.34739 0.34868 0.35382 0.35869 0.35932 Eigenvalues --- 0.35977 0.36007 0.40903 0.47242 0.51176 Eigenvalues --- 0.56952 0.57357 0.96251 1.100691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28927340D-03 EMin= 1.03115900D-02 Quartic linear search produced a step of 1.32533. Iteration 1 RMS(Cart)= 0.05618899 RMS(Int)= 0.00670671 Iteration 2 RMS(Cart)= 0.00873327 RMS(Int)= 0.00141071 Iteration 3 RMS(Cart)= 0.00009308 RMS(Int)= 0.00140715 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00140715 Iteration 1 RMS(Cart)= 0.00034827 RMS(Int)= 0.00008129 Iteration 2 RMS(Cart)= 0.00004094 RMS(Int)= 0.00008557 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00008699 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00008732 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00008740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70923 -0.00024 -0.00748 0.00597 -0.00132 2.70791 R2 2.58627 0.00152 -0.00120 0.00567 0.00512 2.59139 R3 2.06530 -0.00047 0.00185 -0.00335 -0.00150 2.06380 R4 2.58352 0.00180 -0.00519 0.00980 0.00415 2.58767 R5 2.05148 0.00053 0.00161 0.00222 0.00383 2.05531 R6 2.79510 0.00231 -0.00990 0.01547 0.00500 2.80010 R7 2.05918 0.00095 0.00061 0.00512 0.00573 2.06491 R8 3.91075 0.00991 0.00000 0.00000 0.00000 3.91075 R9 2.82562 -0.00271 -0.00262 -0.01285 -0.01645 2.80917 R10 2.53432 -0.00059 0.00004 -0.00241 -0.00237 2.53194 R11 4.57086 0.00308 0.14661 0.01920 0.16394 4.73480 R12 2.79898 -0.00140 0.00474 -0.00974 -0.00477 2.79421 R13 2.53556 -0.00021 0.00264 -0.00344 -0.00080 2.53476 R14 2.06251 -0.00007 -0.00173 0.00130 -0.00043 2.06209 R15 4.54008 0.00673 0.00000 0.00000 0.00000 4.54008 R16 2.04013 0.00009 0.00133 -0.00069 0.00064 2.04077 R17 2.03846 0.00023 0.00095 -0.00003 0.00091 2.03938 R18 2.04037 0.00030 0.00089 0.00079 0.00168 2.04204 R19 2.04070 0.00020 0.00049 0.00035 0.00084 2.04154 R20 2.68488 0.00111 0.00067 0.00153 0.00221 2.68708 R21 2.71040 0.00632 -0.00357 0.01052 0.00727 2.71767 A1 2.09401 0.00014 -0.01468 0.00876 -0.00585 2.08816 A2 2.06208 0.00031 0.00529 0.00147 0.00663 2.06871 A3 2.11851 -0.00040 0.00790 -0.00708 0.00070 2.11921 A4 2.08185 -0.00064 0.00504 -0.01077 -0.00693 2.07491 A5 2.06844 0.00087 -0.00154 0.00769 0.00635 2.07479 A6 2.12751 -0.00029 -0.00372 -0.00020 -0.00357 2.12394 A7 2.11999 -0.00117 0.00818 -0.00722 0.00116 2.12115 A8 2.11304 -0.00051 -0.01757 0.00900 -0.00860 2.10444 A9 1.65156 0.00348 0.00553 0.00289 0.00381 1.65537 A10 2.03440 0.00176 0.00740 0.00059 0.00778 2.04218 A11 1.75460 -0.00164 -0.05365 -0.02154 -0.07305 1.68156 A12 2.01372 0.00138 -0.01318 0.01132 -0.00115 2.01257 A13 2.11833 -0.00185 -0.00417 -0.00257 -0.00890 2.10943 A14 2.15102 0.00046 0.01741 -0.00871 0.01013 2.16115 A15 1.52177 0.00149 0.02588 0.00984 0.03169 1.55346 A16 2.14497 -0.00319 -0.00338 -0.00075 -0.00231 2.14266 A17 2.02992 -0.00035 0.00194 -0.00406 -0.00377 2.02615 A18 2.14879 -0.00002 0.00323 -0.00253 0.00149 2.15028 A19 2.10411 0.00036 -0.00505 0.00671 0.00249 2.10660 A20 2.10860 0.00063 0.00459 0.00705 0.01192 2.12052 A21 2.10568 0.00004 0.00303 0.00151 0.00424 2.10991 A22 2.03405 -0.00070 -0.01052 0.00169 -0.00928 2.02477 A23 2.15741 -0.00006 -0.00023 -0.00083 -0.00107 2.15634 A24 2.15550 0.00006 0.00206 -0.00034 0.00171 2.15721 A25 1.97024 0.00000 -0.00174 0.00108 -0.00067 1.96957 A26 2.15301 -0.00004 -0.00074 -0.00014 -0.00089 2.15212 A27 2.15838 -0.00008 0.00107 -0.00153 -0.00046 2.15792 A28 1.97178 0.00012 -0.00032 0.00169 0.00137 1.97314 A29 2.33424 -0.00301 -0.01545 -0.01100 -0.02645 2.30780 A30 2.12808 -0.00231 -0.06233 0.00403 -0.06782 2.06026 A31 1.93059 -0.00367 -0.11121 -0.03759 -0.14923 1.78136 D1 0.02087 -0.00046 0.02992 -0.03193 -0.00189 0.01899 D2 -3.01149 0.00019 0.03240 0.00121 0.03432 -2.97718 D3 3.02407 -0.00013 0.01816 -0.00727 0.01057 3.03464 D4 -0.00829 0.00052 0.02064 0.02586 0.04677 0.03848 D5 -0.37631 -0.00011 -0.02471 0.03202 0.00675 -0.36957 D6 3.05555 0.00011 -0.01105 -0.00993 -0.02152 3.03403 D7 2.90824 -0.00051 -0.01229 0.00580 -0.00654 2.90171 D8 0.05693 -0.00029 0.00137 -0.03615 -0.03480 0.02212 D9 0.37586 -0.00024 -0.00009 0.01465 0.01489 0.39076 D10 -2.96207 0.00048 -0.01190 0.02932 0.01783 -2.94424 D11 -1.12530 0.00064 -0.07739 0.00771 -0.06825 -1.19355 D12 -2.87879 -0.00084 -0.00249 -0.01916 -0.02174 -2.90053 D13 0.06646 -0.00012 -0.01430 -0.00449 -0.01881 0.04765 D14 1.90323 0.00005 -0.07979 -0.02611 -0.10488 1.79835 D15 -0.39701 0.00019 -0.02786 -0.00716 -0.03606 -0.43307 D16 2.72831 -0.00052 -0.02402 -0.00449 -0.02899 2.69932 D17 2.93251 -0.00028 -0.01396 -0.02216 -0.03716 2.89534 D18 -0.22536 -0.00099 -0.01012 -0.01950 -0.03009 -0.25545 D19 0.67616 0.00205 0.14172 0.06595 0.20586 0.88202 D20 2.81938 0.00212 0.11258 0.07144 0.18389 3.00327 D21 0.04712 -0.00027 0.03029 0.00863 0.03907 0.08620 D22 -3.12351 -0.00057 0.03464 0.01369 0.04903 -3.07449 D23 -3.07785 0.00047 0.02664 0.00584 0.03197 -3.04588 D24 0.03469 0.00018 0.03099 0.01091 0.04192 0.07662 D25 0.96829 0.00317 0.00357 0.00292 0.00379 0.97208 D26 -2.20235 0.00287 0.00792 0.00798 0.01375 -2.18861 D27 -0.00104 0.00091 -0.00189 0.00960 0.00771 0.00667 D28 3.13501 0.00101 -0.00053 0.01490 0.01438 -3.13380 D29 3.12297 0.00015 0.00190 0.01267 0.01528 3.13825 D30 -0.02416 0.00025 0.00326 0.01797 0.02194 -0.00222 D31 -1.22733 -0.00018 0.05372 0.01874 0.07174 -1.15558 D32 1.90872 -0.00008 0.05508 0.02404 0.07841 1.98713 D33 -0.11029 0.00141 0.05370 0.04458 0.10074 -0.00955 D34 -2.35233 0.00109 0.01309 0.04827 0.06318 -2.28914 D35 0.32798 0.00038 -0.00460 -0.02176 -0.02620 0.30178 D36 -3.09246 0.00028 -0.01574 0.01845 0.00272 -3.08974 D37 -2.78536 0.00068 -0.00899 -0.02653 -0.03587 -2.82124 D38 0.07738 0.00058 -0.02012 0.01368 -0.00695 0.07043 D39 0.00625 0.00019 0.00423 -0.00865 -0.00470 0.00155 D40 -3.12512 0.00016 -0.00463 0.00395 -0.00095 -3.12608 D41 3.11760 -0.00014 0.00888 -0.00356 0.00560 3.12320 D42 -0.01377 -0.00017 0.00003 0.00904 0.00934 -0.00442 D43 -1.59621 -0.00234 -0.18128 -0.06294 -0.24249 -1.83871 D44 -2.29642 -0.00069 -0.10431 -0.04439 -0.15042 -2.44684 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.405221 0.001800 NO RMS Displacement 0.061668 0.001200 NO Predicted change in Energy=-1.752218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157783 -1.206265 1.583413 2 6 0 0.400177 -1.937616 0.484688 3 6 0 0.975948 -1.244894 -0.546672 4 6 0 1.477656 0.137687 -0.366841 5 6 0 0.838919 0.907606 0.732737 6 6 0 -0.125560 0.164610 1.571836 7 1 0 -0.704428 -1.756458 2.352299 8 1 0 0.232852 -3.010852 0.429079 9 1 0 1.243216 -1.752743 -1.476541 10 1 0 -0.631111 0.743414 2.346524 11 6 0 1.118094 2.194762 0.986645 12 1 0 1.826058 2.775992 0.414622 13 6 0 2.448536 0.624049 -1.151719 14 1 0 2.909208 0.055729 -1.947014 15 1 0 0.668631 2.755807 1.791545 16 1 0 2.852336 1.621479 -1.055790 17 16 0 -1.658905 0.216031 -0.277014 18 8 0 -2.880708 -0.175095 0.336291 19 8 0 -0.803029 -0.437944 -1.229909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432966 0.000000 3 C 2.413318 1.369335 0.000000 4 C 2.878256 2.488563 1.481749 0.000000 5 C 2.487070 2.889518 2.507772 1.486550 0.000000 6 C 1.371302 2.424385 2.772742 2.515849 1.478631 7 H 1.092116 2.177371 3.389601 3.967745 3.478813 8 H 2.177526 1.087624 2.150091 3.477977 3.976662 9 H 3.409510 2.142735 1.092703 2.204568 3.481641 10 H 2.146537 3.423143 3.860905 3.489434 2.189122 11 C 3.681166 4.224206 3.768621 2.488527 1.341335 12 H 4.600008 4.925053 4.220699 2.773576 2.136939 13 C 4.198083 3.665478 2.455106 1.339847 2.494483 14 H 4.843860 4.022665 2.718468 2.133777 3.491827 15 H 4.052690 4.879361 4.644062 3.488224 2.136801 16 H 4.901260 4.588389 3.463542 2.136829 2.786089 17 S 2.781633 3.075419 3.024809 3.138825 2.781546 18 O 3.167482 3.727292 4.098523 4.425784 3.894231 19 O 2.986878 2.576152 2.069478 2.505546 2.891103 6 7 8 9 10 6 C 0.000000 7 H 2.152838 0.000000 8 H 3.393805 2.480075 0.000000 9 H 3.852583 4.295736 2.497011 0.000000 10 H 1.091209 2.500953 4.303201 4.935557 0.000000 11 C 2.451661 4.560564 5.309704 4.654647 2.648660 12 H 3.459375 5.540854 6.002173 4.942231 3.728445 13 C 3.775554 5.280733 4.541000 2.684669 4.662207 14 H 4.648008 5.901396 4.713026 2.503486 5.607249 15 H 2.719065 4.749765 5.941428 5.597996 2.459076 16 H 4.230219 5.972948 5.524946 3.761871 4.947842 17 S 2.402506 3.422722 3.806585 3.706379 2.866609 18 O 3.038554 3.361725 4.212408 4.773058 3.153631 19 O 2.944794 3.818432 3.231895 2.444716 3.770416 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 C 2.968133 2.733452 0.000000 14 H 4.048445 3.761698 1.080603 0.000000 15 H 1.079191 1.798878 4.046635 5.127127 0.000000 16 H 2.740035 2.132665 1.080335 1.802523 3.763322 17 S 3.636473 4.379125 4.219320 4.866442 4.018311 18 O 4.693570 5.555961 5.590496 6.228153 4.827604 19 O 3.941442 4.466091 3.421494 3.812959 4.636272 16 17 18 19 16 H 0.000000 17 S 4.788849 0.000000 18 O 6.167120 1.421944 0.000000 19 O 4.199194 1.438130 2.615114 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571361 0.443301 1.734157 2 6 0 0.102262 1.652291 1.124500 3 6 0 -0.752707 1.566871 0.058287 4 6 0 -1.577675 0.359038 -0.178670 5 6 0 -1.041354 -0.900613 0.400529 6 6 0 0.176537 -0.768719 1.228596 7 1 0 1.330063 0.513990 2.516520 8 1 0 0.539829 2.599473 1.431594 9 1 0 -0.982917 2.450580 -0.541763 10 1 0 0.597938 -1.699569 1.611580 11 6 0 -1.619397 -2.097237 0.218495 12 1 0 -2.517724 -2.243878 -0.362673 13 6 0 -2.727471 0.435329 -0.862291 14 1 0 -3.111093 1.356366 -1.277293 15 1 0 -1.243458 -3.013480 0.647238 16 1 0 -3.366643 -0.414050 -1.055006 17 16 0 1.414635 -0.364948 -0.790344 18 8 0 2.759383 -0.505867 -0.350209 19 8 0 0.656930 0.774388 -1.233081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5334767 0.9327707 0.8587219 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 346.9128801065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.016506 0.002910 -0.007764 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.458883814582E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 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 0.000011076 0.002026229 -0.000994728 2 6 0.000389614 -0.000124464 0.000781387 3 6 0.009629648 -0.007609637 0.002309711 4 6 -0.002310023 -0.000514607 0.000851316 5 6 -0.000326415 0.000033191 0.001689377 6 6 0.004302214 -0.001371437 0.004119342 7 1 0.000212645 0.000589692 -0.000269241 8 1 0.000431501 0.000614594 -0.000010364 9 1 -0.000172484 0.001141613 -0.000219482 10 1 -0.000325504 -0.000464834 0.000543979 11 6 0.000622172 0.001260987 -0.000053935 12 1 -0.000087820 0.000076813 -0.000008840 13 6 0.000863890 0.000122485 -0.000652870 14 1 -0.000133882 0.000090940 -0.000277693 15 1 -0.000100102 -0.000010308 0.000043350 16 1 0.000355990 0.000018388 0.000263884 17 16 -0.006373365 0.004456091 -0.000372244 18 8 -0.001168293 -0.000450311 -0.000347370 19 8 -0.005820861 0.000114575 -0.007395579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629648 RMS 0.002533655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008261179 RMS 0.001464806 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.91D-03 DEPred=-1.75D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.4815D+00 1.5928D+00 Trust test= 1.09D+00 RLast= 5.31D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.01218 0.01789 0.01922 0.02115 Eigenvalues --- 0.02231 0.02296 0.02819 0.02857 0.02873 Eigenvalues --- 0.02879 0.03063 0.03407 0.04070 0.04458 Eigenvalues --- 0.05946 0.11880 0.15589 0.15743 0.15799 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16640 Eigenvalues --- 0.17483 0.20266 0.22101 0.23489 0.24865 Eigenvalues --- 0.25129 0.30392 0.33483 0.34139 0.34724 Eigenvalues --- 0.34752 0.34838 0.35426 0.35869 0.35931 Eigenvalues --- 0.35976 0.36007 0.40922 0.47258 0.51458 Eigenvalues --- 0.56951 0.57643 0.94754 1.100331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.46264282D-04 EMin= 8.96472721D-03 Quartic linear search produced a step of 0.12511. Iteration 1 RMS(Cart)= 0.01492507 RMS(Int)= 0.00029058 Iteration 2 RMS(Cart)= 0.00025905 RMS(Int)= 0.00018348 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018348 Iteration 1 RMS(Cart)= 0.00006629 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00001828 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001878 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70791 0.00009 -0.00016 -0.00080 -0.00098 2.70693 R2 2.59139 -0.00168 0.00064 -0.00457 -0.00388 2.58751 R3 2.06380 -0.00059 -0.00019 -0.00171 -0.00190 2.06190 R4 2.58767 -0.00087 0.00052 -0.00189 -0.00144 2.58623 R5 2.05531 -0.00067 0.00048 -0.00223 -0.00175 2.05356 R6 2.80010 0.00029 0.00063 0.00188 0.00253 2.80263 R7 2.06491 -0.00039 0.00072 -0.00145 -0.00073 2.06418 R8 3.91075 0.00826 0.00000 0.00000 0.00000 3.91075 R9 2.80917 0.00110 -0.00206 0.00485 0.00266 2.81183 R10 2.53194 0.00126 -0.00030 0.00254 0.00224 2.53418 R11 4.73480 0.00240 0.02051 -0.00063 0.01962 4.75441 R12 2.79421 -0.00076 -0.00060 -0.00187 -0.00246 2.79175 R13 2.53476 0.00136 -0.00010 0.00275 0.00265 2.53741 R14 2.06209 0.00029 -0.00005 0.00088 0.00083 2.06292 R15 4.54008 0.00624 0.00000 0.00000 0.00000 4.54008 R16 2.04077 -0.00001 0.00008 0.00000 0.00008 2.04085 R17 2.03938 0.00007 0.00011 0.00018 0.00030 2.03967 R18 2.04204 0.00010 0.00021 0.00028 0.00049 2.04253 R19 2.04154 0.00017 0.00010 0.00052 0.00063 2.04216 R20 2.68708 0.00098 0.00028 0.00093 0.00120 2.68829 R21 2.71767 0.00658 0.00091 0.00707 0.00804 2.72572 A1 2.08816 0.00164 -0.00073 0.00584 0.00510 2.09327 A2 2.06871 -0.00048 0.00083 -0.00066 0.00016 2.06886 A3 2.11921 -0.00114 0.00009 -0.00474 -0.00467 2.11454 A4 2.07491 -0.00036 -0.00087 -0.00103 -0.00205 2.07286 A5 2.07479 0.00034 0.00079 0.00119 0.00198 2.07677 A6 2.12394 -0.00002 -0.00045 -0.00059 -0.00100 2.12294 A7 2.12115 -0.00125 0.00014 -0.00603 -0.00582 2.11533 A8 2.10444 0.00119 -0.00108 0.00973 0.00860 2.11304 A9 1.65537 0.00081 0.00048 0.00049 0.00039 1.65576 A10 2.04218 0.00018 0.00097 -0.00314 -0.00216 2.04002 A11 1.68156 0.00032 -0.00914 -0.00361 -0.01228 1.66927 A12 2.01257 0.00166 -0.00014 0.00562 0.00549 2.01806 A13 2.10943 -0.00157 -0.00111 -0.00398 -0.00526 2.10416 A14 2.16115 -0.00010 0.00127 -0.00169 -0.00027 2.16087 A15 1.55346 0.00027 0.00396 0.00433 0.00771 1.56117 A16 2.14266 -0.00109 -0.00029 0.00175 0.00178 2.14444 A17 2.02615 -0.00131 -0.00047 -0.00452 -0.00516 2.02099 A18 2.15028 0.00042 0.00019 0.00145 0.00170 2.15198 A19 2.10660 0.00089 0.00031 0.00318 0.00356 2.11016 A20 2.12052 -0.00022 0.00149 -0.00216 -0.00061 2.11991 A21 2.10991 -0.00068 0.00053 -0.00527 -0.00479 2.10512 A22 2.02477 0.00082 -0.00116 0.00525 0.00401 2.02878 A23 2.15634 0.00015 -0.00013 0.00109 0.00095 2.15729 A24 2.15721 -0.00015 0.00021 -0.00101 -0.00080 2.15641 A25 1.96957 0.00000 -0.00008 -0.00003 -0.00011 1.96945 A26 2.15212 0.00006 -0.00011 0.00042 0.00030 2.15242 A27 2.15792 -0.00001 -0.00006 -0.00001 -0.00007 2.15785 A28 1.97314 -0.00005 0.00017 -0.00041 -0.00024 1.97290 A29 2.30780 -0.00144 -0.00331 -0.00632 -0.00962 2.29817 A30 2.06026 0.00093 -0.00849 0.00717 -0.00259 2.05767 A31 1.78136 0.00048 -0.01867 -0.00481 -0.02358 1.75778 D1 0.01899 -0.00033 -0.00024 -0.00870 -0.00893 0.01006 D2 -2.97718 -0.00005 0.00429 -0.00541 -0.00097 -2.97815 D3 3.03464 -0.00023 0.00132 -0.00522 -0.00397 3.03068 D4 0.03848 0.00005 0.00585 -0.00193 0.00399 0.04247 D5 -0.36957 -0.00008 0.00084 -0.00143 -0.00069 -0.37026 D6 3.03403 0.00015 -0.00269 0.00782 0.00503 3.03906 D7 2.90171 -0.00024 -0.00082 -0.00534 -0.00617 2.89554 D8 0.02212 -0.00001 -0.00435 0.00390 -0.00045 0.02167 D9 0.39076 -0.00047 0.00186 0.00744 0.00931 0.40007 D10 -2.94424 0.00030 0.00223 0.01062 0.01298 -2.93126 D11 -1.19355 0.00140 -0.00854 0.00856 0.00037 -1.19318 D12 -2.90053 -0.00073 -0.00272 0.00420 0.00139 -2.89914 D13 0.04765 0.00004 -0.00235 0.00738 0.00506 0.05271 D14 1.79835 0.00114 -0.01312 0.00532 -0.00755 1.79080 D15 -0.43307 0.00083 -0.00451 0.00119 -0.00341 -0.43648 D16 2.69932 -0.00002 -0.00363 -0.00432 -0.00796 2.69136 D17 2.89534 -0.00003 -0.00465 -0.00327 -0.00810 2.88724 D18 -0.25545 -0.00088 -0.00376 -0.00879 -0.01265 -0.26810 D19 0.88202 -0.00049 0.02576 0.01451 0.04018 0.92220 D20 3.00327 0.00093 0.02301 0.02392 0.04700 3.05027 D21 0.08620 -0.00074 0.00489 -0.00897 -0.00411 0.08209 D22 -3.07449 -0.00079 0.00613 -0.00243 0.00376 -3.07073 D23 -3.04588 0.00014 0.00400 -0.00326 0.00063 -3.04525 D24 0.07662 0.00010 0.00525 0.00328 0.00850 0.08511 D25 0.97208 0.00140 0.00047 -0.00838 -0.00822 0.96386 D26 -2.18861 0.00136 0.00172 -0.00183 -0.00036 -2.18896 D27 0.00667 0.00105 0.00096 0.00829 0.00927 0.01595 D28 -3.13380 0.00111 0.00180 0.01024 0.01206 -3.12174 D29 3.13825 0.00013 0.00191 0.00233 0.00437 -3.14057 D30 -0.00222 0.00019 0.00275 0.00428 0.00715 0.00493 D31 -1.15558 -0.00067 0.00898 0.00920 0.01803 -1.13755 D32 1.98713 -0.00061 0.00981 0.01115 0.02082 2.00795 D33 -0.00955 0.00024 0.01260 0.01591 0.02856 0.01901 D34 -2.28914 0.00073 0.00791 0.01357 0.02149 -2.26766 D35 0.30178 0.00035 -0.00328 0.00926 0.00605 0.30783 D36 -3.08974 -0.00008 0.00034 -0.00100 -0.00066 -3.09040 D37 -2.82124 0.00039 -0.00449 0.00291 -0.00159 -2.82283 D38 0.07043 -0.00003 -0.00087 -0.00735 -0.00830 0.06213 D39 0.00155 0.00011 -0.00059 -0.00005 -0.00069 0.00086 D40 -3.12608 0.00000 -0.00012 -0.00499 -0.00516 -3.13124 D41 3.12320 0.00004 0.00070 0.00671 0.00747 3.13067 D42 -0.00442 -0.00007 0.00117 0.00177 0.00300 -0.00143 D43 -1.83871 -0.00090 -0.03034 -0.02156 -0.05198 -1.89069 D44 -2.44684 -0.00043 -0.01882 -0.01644 -0.03517 -2.48201 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.102335 0.001800 NO RMS Displacement 0.015016 0.001200 NO Predicted change in Energy=-1.472933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149756 -1.209995 1.583108 2 6 0 0.412095 -1.943253 0.488318 3 6 0 0.977306 -1.250125 -0.547590 4 6 0 1.473270 0.135571 -0.364788 5 6 0 0.837366 0.906519 0.737609 6 6 0 -0.124795 0.158992 1.573042 7 1 0 -0.691654 -1.759026 2.354751 8 1 0 0.250058 -3.016473 0.434851 9 1 0 1.239475 -1.749185 -1.483196 10 1 0 -0.632672 0.730026 2.352577 11 6 0 1.111637 2.196781 0.988498 12 1 0 1.813773 2.781488 0.412773 13 6 0 2.444866 0.621311 -1.151187 14 1 0 2.900788 0.054481 -1.950624 15 1 0 0.659756 2.757307 1.792618 16 1 0 2.855375 1.615883 -1.050451 17 16 0 -1.648245 0.230753 -0.283294 18 8 0 -2.886968 -0.120942 0.321364 19 8 0 -0.811567 -0.464815 -1.230202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432448 0.000000 3 C 2.410757 1.368574 0.000000 4 C 2.870376 2.485033 1.483087 0.000000 5 C 2.483729 2.892092 2.514444 1.487956 0.000000 6 C 1.369251 2.425760 2.774404 2.511881 1.477328 7 H 1.091110 2.176183 3.386442 3.958823 3.472488 8 H 2.177547 1.086700 2.148037 3.474341 3.978248 9 H 3.409239 2.146879 1.092316 2.204042 3.485173 10 H 2.142189 3.422487 3.863159 3.488903 2.190955 11 C 3.681140 4.228406 3.776079 2.492138 1.342739 12 H 4.599681 4.928852 4.227987 2.778745 2.138785 13 C 4.190717 3.660208 2.453636 1.341032 2.496588 14 H 4.836525 4.016587 2.714826 2.135242 3.494320 15 H 4.054465 4.884445 4.651551 3.491377 2.137758 16 H 4.894081 4.583108 3.463237 2.138147 2.787959 17 S 2.793685 3.093006 3.025950 3.124029 2.770770 18 O 3.204740 3.772599 4.118586 4.421343 3.885820 19 O 2.984627 2.576129 2.069478 2.515926 2.910638 6 7 8 9 10 6 C 0.000000 7 H 2.147368 0.000000 8 H 3.394050 2.480728 0.000000 9 H 3.852657 4.296416 2.502772 0.000000 10 H 1.091648 2.489751 4.300365 4.936049 0.000000 11 C 2.454188 4.557072 5.312896 4.657925 2.656068 12 H 3.461467 5.537572 6.005168 4.944848 3.735831 13 C 3.773370 5.272130 4.534993 2.680009 4.664700 14 H 4.645567 5.893275 4.706125 2.496329 5.608854 15 H 2.723045 4.747585 5.945412 5.601385 2.468561 16 H 4.229262 5.963793 5.518380 3.757937 4.952961 17 S 2.402506 3.439995 3.829329 3.701195 2.868533 18 O 3.045433 3.411361 4.270586 4.789065 3.151479 19 O 2.952790 3.813299 3.226516 2.433185 3.780999 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 C 2.972854 2.740550 0.000000 14 H 4.053265 3.768795 1.080861 0.000000 15 H 1.079349 1.798976 4.051554 5.132189 0.000000 16 H 2.745065 2.141167 1.080666 1.802873 3.769170 17 S 3.619347 4.356183 4.202301 4.848171 4.002469 18 O 4.669662 5.525344 5.581021 6.220194 4.798766 19 O 3.963009 4.486676 3.433696 3.817100 4.656641 16 17 18 19 16 H 0.000000 17 S 4.773857 0.000000 18 O 6.154100 1.422580 0.000000 19 O 4.219962 1.442386 2.613980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548561 0.481316 1.736875 2 6 0 0.069372 1.677464 1.111162 3 6 0 -0.766862 1.567389 0.033390 4 6 0 -1.572803 0.342928 -0.191783 5 6 0 -1.031125 -0.904214 0.412561 6 6 0 0.177415 -0.742100 1.246616 7 1 0 1.295875 0.569762 2.526951 8 1 0 0.490227 2.633515 1.410767 9 1 0 -0.999178 2.433312 -0.590597 10 1 0 0.609842 -1.658354 1.653040 11 6 0 -1.592187 -2.111666 0.238731 12 1 0 -2.480162 -2.278555 -0.352866 13 6 0 -2.718657 0.398994 -0.886219 14 1 0 -3.104494 1.309383 -1.322778 15 1 0 -1.208106 -3.017448 0.682617 16 1 0 -3.352984 -0.457528 -1.064652 17 16 0 1.411583 -0.368651 -0.780550 18 8 0 2.759513 -0.524923 -0.353467 19 8 0 0.675657 0.787881 -1.229244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5200539 0.9357497 0.8593236 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 346.7460711391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006834 0.002492 -0.003553 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.440496420680E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 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 0.000020371 -0.000098886 -0.000246801 2 6 -0.000352648 -0.000354066 0.000190311 3 6 0.009544193 -0.005391744 0.002166934 4 6 -0.000793027 0.000319509 0.000007795 5 6 0.000334088 0.001248223 0.000215341 6 6 0.004344805 0.000677410 0.004813428 7 1 -0.000259842 -0.000097846 0.000020757 8 1 0.000336432 0.000091320 0.000175038 9 1 -0.000033332 0.000613932 0.000091425 10 1 -0.000294120 -0.000028557 0.000192964 11 6 0.000100954 -0.000584316 -0.000568144 12 1 -0.000035754 -0.000175246 0.000117129 13 6 -0.000042362 -0.000037000 0.000393342 14 1 -0.000186800 0.000127921 -0.000076498 15 1 0.000016425 -0.000177818 0.000038103 16 1 0.000088014 -0.000096225 0.000138908 17 16 -0.005103483 0.002222002 -0.002479794 18 8 -0.000640539 -0.000290193 -0.000168146 19 8 -0.007043373 0.002031577 -0.005022091 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544193 RMS 0.002249857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007702203 RMS 0.001181985 Search for a local minimum. Step number 6 out of a maximum of 106 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 5 6 DE= -1.84D-04 DEPred=-1.47D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4917D+00 3.4175D-01 Trust test= 1.25D+00 RLast= 1.14D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00860 0.01216 0.01790 0.01911 0.02092 Eigenvalues --- 0.02228 0.02286 0.02733 0.02857 0.02874 Eigenvalues --- 0.02888 0.03042 0.03449 0.04102 0.04480 Eigenvalues --- 0.05693 0.11438 0.15372 0.15750 0.15902 Eigenvalues --- 0.15992 0.16000 0.16000 0.16041 0.16854 Eigenvalues --- 0.17427 0.19845 0.20972 0.22394 0.24643 Eigenvalues --- 0.25116 0.30439 0.33656 0.34230 0.34649 Eigenvalues --- 0.34765 0.35046 0.35411 0.35877 0.35944 Eigenvalues --- 0.35979 0.36040 0.41113 0.47643 0.52152 Eigenvalues --- 0.56943 0.61768 0.84620 1.099001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.68957080D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34280 -0.34280 Iteration 1 RMS(Cart)= 0.00661272 RMS(Int)= 0.00003914 Iteration 2 RMS(Cart)= 0.00003707 RMS(Int)= 0.00002559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002559 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70693 0.00057 -0.00034 0.00111 0.00077 2.70770 R2 2.58751 0.00089 -0.00133 0.00245 0.00112 2.58863 R3 2.06190 0.00019 -0.00065 0.00110 0.00045 2.06235 R4 2.58623 0.00027 -0.00049 0.00094 0.00043 2.58666 R5 2.05356 -0.00015 -0.00060 -0.00033 -0.00093 2.05263 R6 2.80263 -0.00004 0.00087 0.00100 0.00190 2.80453 R7 2.06418 -0.00037 -0.00025 -0.00138 -0.00163 2.06255 R8 3.91075 0.00770 0.00000 0.00000 0.00000 3.91075 R9 2.81183 -0.00029 0.00091 -0.00144 -0.00054 2.81129 R10 2.53418 -0.00037 0.00077 -0.00113 -0.00036 2.53382 R11 4.75441 0.00247 0.00672 -0.00549 0.00119 4.75560 R12 2.79175 -0.00018 -0.00084 -0.00011 -0.00096 2.79079 R13 2.53741 -0.00096 0.00091 -0.00245 -0.00154 2.53586 R14 2.06292 0.00026 0.00028 0.00078 0.00107 2.06398 R15 4.54008 0.00591 0.00000 0.00000 0.00000 4.54008 R16 2.04085 -0.00018 0.00003 -0.00061 -0.00058 2.04027 R17 2.03967 -0.00007 0.00010 -0.00024 -0.00014 2.03954 R18 2.04253 -0.00009 0.00017 -0.00036 -0.00020 2.04234 R19 2.04216 -0.00004 0.00021 -0.00020 0.00001 2.04217 R20 2.68829 0.00056 0.00041 0.00052 0.00093 2.68922 R21 2.72572 0.00326 0.00276 0.00350 0.00627 2.73198 A1 2.09327 0.00056 0.00175 0.00164 0.00338 2.09665 A2 2.06886 -0.00028 0.00005 -0.00150 -0.00144 2.06742 A3 2.11454 -0.00026 -0.00160 -0.00028 -0.00188 2.11266 A4 2.07286 -0.00032 -0.00070 -0.00015 -0.00087 2.07199 A5 2.07677 0.00015 0.00068 0.00008 0.00076 2.07753 A6 2.12294 0.00017 -0.00034 0.00050 0.00017 2.12311 A7 2.11533 -0.00045 -0.00200 -0.00206 -0.00405 2.11127 A8 2.11304 0.00062 0.00295 0.00430 0.00724 2.12029 A9 1.65576 0.00056 0.00014 -0.00141 -0.00132 1.65444 A10 2.04002 -0.00007 -0.00074 -0.00179 -0.00253 2.03749 A11 1.66927 0.00039 -0.00421 0.00130 -0.00283 1.66644 A12 2.01806 0.00123 0.00188 0.00342 0.00528 2.02335 A13 2.10416 -0.00092 -0.00180 -0.00034 -0.00215 2.10202 A14 2.16087 -0.00031 -0.00009 -0.00312 -0.00321 2.15766 A15 1.56117 0.00004 0.00264 0.00167 0.00423 1.56540 A16 2.14444 -0.00074 0.00061 0.00157 0.00223 2.14666 A17 2.02099 -0.00039 -0.00177 -0.00042 -0.00220 2.01878 A18 2.15198 -0.00017 0.00058 -0.00143 -0.00085 2.15113 A19 2.11016 0.00056 0.00122 0.00182 0.00304 2.11320 A20 2.11991 -0.00033 -0.00021 -0.00092 -0.00113 2.11878 A21 2.10512 -0.00010 -0.00164 0.00027 -0.00138 2.10374 A22 2.02878 0.00043 0.00137 0.00219 0.00355 2.03233 A23 2.15729 0.00001 0.00033 -0.00003 0.00029 2.15758 A24 2.15641 -0.00015 -0.00027 -0.00115 -0.00142 2.15498 A25 1.96945 0.00014 -0.00004 0.00113 0.00108 1.97054 A26 2.15242 0.00003 0.00010 0.00021 0.00032 2.15274 A27 2.15785 -0.00005 -0.00002 -0.00037 -0.00039 2.15746 A28 1.97290 0.00002 -0.00008 0.00016 0.00008 1.97298 A29 2.29817 -0.00090 -0.00330 -0.00421 -0.00751 2.29066 A30 2.05767 0.00071 -0.00089 0.00361 0.00258 2.06025 A31 1.75778 0.00080 -0.00808 0.00308 -0.00500 1.75277 D1 0.01006 -0.00015 -0.00306 -0.00602 -0.00909 0.00097 D2 -2.97815 -0.00017 -0.00033 -0.00917 -0.00949 -2.98764 D3 3.03068 -0.00006 -0.00136 -0.00730 -0.00867 3.02201 D4 0.04247 -0.00007 0.00137 -0.01045 -0.00907 0.03340 D5 -0.37026 0.00024 -0.00024 0.00516 0.00490 -0.36536 D6 3.03906 0.00017 0.00172 -0.00202 -0.00030 3.03876 D7 2.89554 0.00014 -0.00211 0.00655 0.00443 2.89997 D8 0.02167 0.00007 -0.00015 -0.00063 -0.00078 0.02090 D9 0.40007 -0.00064 0.00319 0.00081 0.00399 0.40406 D10 -2.93126 0.00003 0.00445 0.00348 0.00796 -2.92330 D11 -1.19318 0.00096 0.00013 0.00495 0.00513 -1.18805 D12 -2.89914 -0.00063 0.00048 0.00400 0.00445 -2.89469 D13 0.05271 0.00004 0.00173 0.00668 0.00842 0.06114 D14 1.79080 0.00097 -0.00259 0.00815 0.00559 1.79639 D15 -0.43648 0.00084 -0.00117 0.00377 0.00260 -0.43388 D16 2.69136 0.00005 -0.00273 0.00055 -0.00218 2.68918 D17 2.88724 0.00012 -0.00278 0.00056 -0.00223 2.88501 D18 -0.26810 -0.00067 -0.00434 -0.00266 -0.00701 -0.27511 D19 0.92220 -0.00052 0.01378 -0.00368 0.01012 0.93232 D20 3.05027 0.00027 0.01611 0.00068 0.01681 3.06708 D21 0.08209 -0.00070 -0.00141 -0.00419 -0.00561 0.07649 D22 -3.07073 -0.00081 0.00129 -0.00779 -0.00650 -3.07723 D23 -3.04525 0.00012 0.00022 -0.00087 -0.00067 -3.04592 D24 0.08511 0.00001 0.00291 -0.00447 -0.00156 0.08355 D25 0.96386 0.00123 -0.00282 -0.00267 -0.00551 0.95835 D26 -2.18896 0.00113 -0.00012 -0.00627 -0.00640 -2.19537 D27 0.01595 0.00102 0.00318 0.00667 0.00985 0.02579 D28 -3.12174 0.00100 0.00413 0.00516 0.00929 -3.11245 D29 -3.14057 0.00019 0.00150 0.00323 0.00476 -3.13581 D30 0.00493 0.00016 0.00245 0.00172 0.00420 0.00913 D31 -1.13755 -0.00083 0.00618 0.00430 0.01046 -1.12709 D32 2.00795 -0.00086 0.00714 0.00279 0.00990 2.01785 D33 0.01901 -0.00026 0.00979 -0.00115 0.00860 0.02761 D34 -2.26766 0.00052 0.00737 0.00066 0.00798 -2.25968 D35 0.30783 0.00016 0.00207 -0.00001 0.00207 0.30990 D36 -3.09040 0.00015 -0.00023 0.00661 0.00639 -3.08401 D37 -2.82283 0.00027 -0.00055 0.00352 0.00297 -2.81986 D38 0.06213 0.00026 -0.00284 0.01014 0.00729 0.06942 D39 0.00086 -0.00002 -0.00024 -0.00176 -0.00200 -0.00115 D40 -3.13124 0.00013 -0.00177 0.00494 0.00316 -3.12808 D41 3.13067 -0.00014 0.00256 -0.00555 -0.00298 3.12769 D42 -0.00143 0.00001 0.00103 0.00115 0.00218 0.00076 D43 -1.89069 -0.00047 -0.01782 -0.00324 -0.02114 -1.91182 D44 -2.48201 -0.00017 -0.01206 -0.00497 -0.01695 -2.49897 Item Value Threshold Converged? Maximum Force 0.003302 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.025288 0.001800 NO RMS Displacement 0.006615 0.001200 NO Predicted change in Energy=-4.481459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148979 -1.209224 1.581733 2 6 0 0.417967 -1.945245 0.490901 3 6 0 0.979062 -1.253226 -0.548285 4 6 0 1.468996 0.135591 -0.364750 5 6 0 0.836853 0.907926 0.738452 6 6 0 -0.125121 0.160387 1.573193 7 1 0 -0.694627 -1.757861 2.351347 8 1 0 0.263440 -3.019329 0.442858 9 1 0 1.240529 -1.746280 -1.486263 10 1 0 -0.638361 0.729198 2.351630 11 6 0 1.116111 2.196406 0.988630 12 1 0 1.820769 2.777968 0.413374 13 6 0 2.439879 0.622816 -1.150783 14 1 0 2.892389 0.059397 -1.954419 15 1 0 0.668700 2.756677 1.795325 16 1 0 2.852833 1.615925 -1.045637 17 16 0 -1.649308 0.232389 -0.282530 18 8 0 -2.896227 -0.112302 0.310362 19 8 0 -0.814796 -0.475915 -1.226960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432854 0.000000 3 C 2.410683 1.368804 0.000000 4 C 2.866211 2.483279 1.484093 0.000000 5 C 2.483005 2.894362 2.519225 1.487669 0.000000 6 C 1.369845 2.428988 2.778163 2.509471 1.476822 7 H 1.091348 2.175831 3.385817 3.955200 3.471784 8 H 2.177982 1.086206 2.147929 3.472624 3.979888 9 H 3.410537 2.150667 1.091452 2.202595 3.486706 10 H 2.142362 3.425024 3.867243 3.488845 2.193295 11 C 3.681106 4.229469 3.779001 2.490607 1.341922 12 H 4.598115 4.927738 4.228922 2.776936 2.137948 13 C 4.186311 3.657621 2.452860 1.340840 2.494031 14 H 4.833601 4.015090 2.713119 2.135159 3.492390 15 H 4.054946 4.885945 4.654907 3.489482 2.136150 16 H 4.888293 4.579459 3.462716 2.137756 2.783596 17 S 2.793692 3.100630 3.030843 3.120889 2.771236 18 O 3.219782 3.791590 4.129994 4.424070 3.893586 19 O 2.978224 2.574816 2.069478 2.516556 2.916472 6 7 8 9 10 6 C 0.000000 7 H 2.146983 0.000000 8 H 3.396944 2.480226 0.000000 9 H 3.854951 4.297931 2.509355 0.000000 10 H 1.092211 2.487696 4.302105 4.938384 0.000000 11 C 2.455147 4.557631 5.313079 4.656752 2.662450 12 H 3.461705 5.536849 6.002898 4.941064 3.741872 13 C 3.770029 5.268555 4.532306 2.676491 4.664095 14 H 4.643234 5.891412 4.704983 2.491643 5.608644 15 H 2.724008 4.748565 5.946061 5.601109 2.475591 16 H 4.224343 5.958725 5.514177 3.754743 4.951377 17 S 2.402506 3.436542 3.841675 3.703412 2.864896 18 O 3.057471 3.423525 4.295562 4.796925 3.157983 19 O 2.953200 3.802908 3.227978 2.430108 3.780177 11 12 13 14 15 11 C 0.000000 12 H 1.079664 0.000000 13 C 2.967429 2.733965 0.000000 14 H 4.047655 3.761043 1.080757 0.000000 15 H 1.079276 1.799306 4.045985 5.126470 0.000000 16 H 2.737042 2.131716 1.080672 1.802839 3.760693 17 S 3.622258 4.359551 4.198541 4.842742 4.007826 18 O 4.678572 5.533021 5.581162 6.218263 4.810910 19 O 3.972222 4.497183 3.435975 3.815623 4.667400 16 17 18 19 16 H 0.000000 17 S 4.771349 0.000000 18 O 6.154445 1.423074 0.000000 19 O 4.226130 1.445702 2.613030 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540266 0.487357 1.736374 2 6 0 0.058929 1.683140 1.110684 3 6 0 -0.769621 1.570625 0.026954 4 6 0 -1.569100 0.340798 -0.198635 5 6 0 -1.032816 -0.904946 0.412661 6 6 0 0.172483 -0.739202 1.249791 7 1 0 1.288065 0.578469 2.526016 8 1 0 0.471884 2.640468 1.415371 9 1 0 -1.001268 2.429764 -0.605097 10 1 0 0.609516 -1.652503 1.659435 11 6 0 -1.597127 -2.110397 0.241796 12 1 0 -2.484540 -2.276518 -0.350300 13 6 0 -2.712201 0.392420 -0.897567 14 1 0 -3.094986 1.299098 -1.344164 15 1 0 -1.218115 -3.014457 0.693309 16 1 0 -3.346992 -0.464920 -1.070369 17 16 0 1.414242 -0.372390 -0.773948 18 8 0 2.765568 -0.529907 -0.356519 19 8 0 0.684893 0.792415 -1.222653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5181525 0.9350687 0.8579316 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 346.6500906746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001281 0.001546 -0.000090 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435443349704E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0001 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 0.000190722 0.000044485 -0.000100043 2 6 -0.000401038 0.000153881 0.000025646 3 6 0.008834582 -0.003822668 0.002963105 4 6 -0.000319600 -0.000132865 -0.000281123 5 6 0.000070973 -0.000079334 0.000046380 6 6 0.003523253 -0.000078266 0.004664805 7 1 -0.000135819 -0.000110986 0.000017791 8 1 0.000150764 -0.000078080 0.000147321 9 1 0.000017832 0.000030446 0.000149176 10 1 0.000098151 -0.000039910 -0.000041192 11 6 0.000191280 0.000083000 0.000124250 12 1 -0.000037296 0.000020911 -0.000022317 13 6 0.000206578 0.000053470 -0.000000016 14 1 -0.000040408 0.000064084 -0.000033477 15 1 -0.000062389 0.000026184 0.000014399 16 1 0.000038666 -0.000011554 -0.000010252 17 16 -0.003839223 0.000700250 -0.004224445 18 8 -0.000264485 -0.000192806 0.000038591 19 8 -0.008222543 0.003369757 -0.003478601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834582 RMS 0.002138031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007440300 RMS 0.001058161 Search for a local minimum. Step number 7 out of a maximum of 106 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 5 6 7 DE= -5.05D-05 DEPred=-4.48D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 2.4917D+00 1.6393D-01 Trust test= 1.13D+00 RLast= 5.46D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00933 0.01194 0.01716 0.01860 0.02080 Eigenvalues --- 0.02228 0.02267 0.02638 0.02857 0.02876 Eigenvalues --- 0.02918 0.03041 0.03450 0.04120 0.04474 Eigenvalues --- 0.05779 0.11439 0.15306 0.15764 0.15951 Eigenvalues --- 0.15978 0.16000 0.16005 0.16038 0.16716 Eigenvalues --- 0.17412 0.19297 0.20712 0.22377 0.24573 Eigenvalues --- 0.25314 0.30510 0.33775 0.34212 0.34639 Eigenvalues --- 0.34835 0.35068 0.35456 0.35877 0.35946 Eigenvalues --- 0.35981 0.36047 0.41209 0.47683 0.52205 Eigenvalues --- 0.56904 0.62051 0.81832 1.098341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.78050894D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15589 -0.16497 0.00908 Iteration 1 RMS(Cart)= 0.00324618 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70770 0.00004 0.00013 -0.00046 -0.00033 2.70737 R2 2.58863 0.00018 0.00021 -0.00031 -0.00010 2.58854 R3 2.06235 0.00014 0.00009 0.00034 0.00043 2.06278 R4 2.58666 0.00011 0.00008 0.00035 0.00043 2.58710 R5 2.05263 0.00005 -0.00013 0.00011 -0.00001 2.05262 R6 2.80453 -0.00047 0.00027 0.00007 0.00034 2.80487 R7 2.06255 -0.00014 -0.00025 -0.00041 -0.00066 2.06189 R8 3.91075 0.00744 0.00000 0.00000 0.00000 3.91075 R9 2.81129 0.00012 -0.00011 0.00092 0.00081 2.81210 R10 2.53382 0.00021 -0.00008 0.00056 0.00048 2.53430 R11 4.75560 0.00245 0.00001 -0.00384 -0.00384 4.75176 R12 2.79079 0.00006 -0.00013 0.00020 0.00007 2.79086 R13 2.53586 0.00017 -0.00026 0.00057 0.00030 2.53617 R14 2.06398 -0.00010 0.00016 -0.00037 -0.00021 2.06377 R15 4.54008 0.00563 0.00000 0.00000 0.00000 4.54008 R16 2.04027 0.00000 -0.00009 0.00004 -0.00005 2.04022 R17 2.03954 0.00005 -0.00002 0.00018 0.00016 2.03970 R18 2.04234 -0.00003 -0.00003 -0.00006 -0.00009 2.04224 R19 2.04217 0.00000 0.00000 0.00003 0.00003 2.04220 R20 2.68922 0.00029 0.00013 0.00025 0.00039 2.68961 R21 2.73198 0.00058 0.00090 0.00058 0.00148 2.73347 A1 2.09665 0.00019 0.00048 0.00011 0.00059 2.09724 A2 2.06742 -0.00014 -0.00023 -0.00043 -0.00066 2.06677 A3 2.11266 -0.00004 -0.00025 0.00029 0.00005 2.11270 A4 2.07199 -0.00004 -0.00012 0.00059 0.00046 2.07245 A5 2.07753 -0.00005 0.00010 -0.00048 -0.00038 2.07715 A6 2.12311 0.00010 0.00004 0.00038 0.00041 2.12353 A7 2.11127 0.00000 -0.00058 0.00000 -0.00058 2.11069 A8 2.12029 0.00007 0.00105 -0.00007 0.00098 2.12127 A9 1.65444 0.00069 -0.00021 -0.00046 -0.00067 1.65377 A10 2.03749 0.00001 -0.00037 0.00007 -0.00031 2.03718 A11 1.66644 0.00025 -0.00033 0.00216 0.00183 1.66827 A12 2.02335 0.00041 0.00077 -0.00021 0.00056 2.02391 A13 2.10202 -0.00070 -0.00029 0.00041 0.00013 2.10214 A14 2.15766 0.00028 -0.00050 -0.00025 -0.00075 2.15691 A15 1.56540 -0.00025 0.00059 0.00073 0.00132 1.56672 A16 2.14666 -0.00085 0.00033 0.00025 0.00058 2.14724 A17 2.01878 -0.00016 -0.00030 0.00042 0.00012 2.01890 A18 2.15113 0.00015 -0.00015 0.00020 0.00006 2.15119 A19 2.11320 0.00001 0.00044 -0.00062 -0.00018 2.11303 A20 2.11878 -0.00015 -0.00017 -0.00059 -0.00077 2.11801 A21 2.10374 0.00003 -0.00017 0.00000 -0.00017 2.10357 A22 2.03233 0.00009 0.00052 -0.00014 0.00038 2.03271 A23 2.15758 0.00003 0.00004 0.00022 0.00026 2.15784 A24 2.15498 -0.00003 -0.00021 -0.00014 -0.00035 2.15463 A25 1.97054 0.00000 0.00017 -0.00004 0.00013 1.97067 A26 2.15274 0.00002 0.00005 0.00016 0.00020 2.15294 A27 2.15746 0.00002 -0.00006 0.00019 0.00013 2.15759 A28 1.97298 -0.00005 0.00001 -0.00035 -0.00033 1.97265 A29 2.29066 -0.00040 -0.00108 -0.00141 -0.00250 2.28816 A30 2.06025 0.00026 0.00043 0.00180 0.00222 2.06248 A31 1.75277 0.00061 -0.00057 0.00299 0.00243 1.75520 D1 0.00097 0.00002 -0.00134 -0.00094 -0.00228 -0.00130 D2 -2.98764 -0.00005 -0.00147 -0.00446 -0.00593 -2.99357 D3 3.02201 0.00008 -0.00132 -0.00115 -0.00246 3.01954 D4 0.03340 0.00001 -0.00145 -0.00467 -0.00612 0.02728 D5 -0.36536 0.00015 0.00077 -0.00050 0.00027 -0.36509 D6 3.03876 0.00024 -0.00009 0.00280 0.00271 3.04146 D7 2.89997 0.00008 0.00075 -0.00024 0.00051 2.90047 D8 0.02090 0.00017 -0.00012 0.00306 0.00295 0.02384 D9 0.40406 -0.00054 0.00054 -0.00052 0.00002 0.40408 D10 -2.92330 -0.00003 0.00112 -0.00053 0.00059 -2.92271 D11 -1.18805 0.00072 0.00080 0.00173 0.00253 -1.18552 D12 -2.89469 -0.00048 0.00068 0.00302 0.00371 -2.89098 D13 0.06114 0.00003 0.00127 0.00301 0.00428 0.06541 D14 1.79639 0.00078 0.00094 0.00527 0.00621 1.80260 D15 -0.43388 0.00083 0.00044 0.00364 0.00408 -0.42980 D16 2.68918 0.00006 -0.00027 0.00104 0.00077 2.68995 D17 2.88501 0.00034 -0.00027 0.00367 0.00340 2.88841 D18 -0.27511 -0.00043 -0.00098 0.00107 0.00009 -0.27502 D19 0.93232 -0.00031 0.00121 -0.00387 -0.00266 0.92967 D20 3.06708 -0.00008 0.00219 -0.00367 -0.00147 3.06560 D21 0.07649 -0.00066 -0.00084 -0.00471 -0.00554 0.07094 D22 -3.07723 -0.00077 -0.00105 -0.00460 -0.00565 -3.08287 D23 -3.04592 0.00014 -0.00011 -0.00202 -0.00213 -3.04806 D24 0.08355 0.00003 -0.00032 -0.00191 -0.00224 0.08131 D25 0.95835 0.00133 -0.00078 -0.00284 -0.00363 0.95472 D26 -2.19537 0.00122 -0.00100 -0.00274 -0.00373 -2.19910 D27 0.02579 0.00092 0.00145 0.00242 0.00387 0.02967 D28 -3.11245 0.00089 0.00134 0.00143 0.00277 -3.10968 D29 -3.13581 0.00010 0.00070 -0.00038 0.00032 -3.13549 D30 0.00913 0.00007 0.00059 -0.00137 -0.00078 0.00835 D31 -1.12709 -0.00089 0.00147 0.00077 0.00224 -1.12485 D32 2.01785 -0.00092 0.00135 -0.00022 0.00114 2.01899 D33 0.02761 0.00005 0.00108 -0.00031 0.00077 0.02838 D34 -2.25968 0.00037 0.00105 -0.00075 0.00030 -2.25937 D35 0.30990 0.00020 0.00027 0.00344 0.00370 0.31360 D36 -3.08401 0.00010 0.00100 0.00029 0.00129 -3.08272 D37 -2.81986 0.00030 0.00048 0.00333 0.00380 -2.81606 D38 0.06942 0.00021 0.00121 0.00017 0.00139 0.07080 D39 -0.00115 0.00010 -0.00031 0.00193 0.00162 0.00047 D40 -3.12808 0.00002 0.00054 -0.00199 -0.00145 -3.12953 D41 3.12769 -0.00002 -0.00053 0.00205 0.00151 3.12920 D42 0.00076 -0.00010 0.00031 -0.00187 -0.00156 -0.00080 D43 -1.91182 -0.00019 -0.00282 0.00431 0.00148 -1.91034 D44 -2.49897 0.00016 -0.00232 0.00239 0.00007 -2.49890 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.011955 0.001800 NO RMS Displacement 0.003246 0.001200 NO Predicted change in Energy=-4.822955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150799 -1.207513 1.580821 2 6 0 0.418051 -1.944465 0.491842 3 6 0 0.979497 -1.253831 -0.548375 4 6 0 1.467636 0.136004 -0.366310 5 6 0 0.837443 0.908302 0.738613 6 6 0 -0.126673 0.162041 1.572092 7 1 0 -0.698469 -1.756069 2.349378 8 1 0 0.267615 -3.019284 0.447569 9 1 0 1.242142 -1.747294 -1.485405 10 1 0 -0.639349 0.730840 2.350751 11 6 0 1.120349 2.195661 0.991308 12 1 0 1.825558 2.776947 0.416498 13 6 0 2.438402 0.623750 -1.152601 14 1 0 2.889747 0.061461 -1.957615 15 1 0 0.673243 2.755754 1.798409 16 1 0 2.851769 1.616648 -1.046923 17 16 0 -1.652129 0.231264 -0.282692 18 8 0 -2.899343 -0.118629 0.307020 19 8 0 -0.814582 -0.476288 -1.226203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432677 0.000000 3 C 2.411056 1.369033 0.000000 4 C 2.866302 2.483225 1.484274 0.000000 5 C 2.482461 2.893971 2.520187 1.488100 0.000000 6 C 1.369794 2.429203 2.779332 2.509960 1.476859 7 H 1.091574 2.175441 3.385969 3.955617 3.471665 8 H 2.177578 1.086198 2.148373 3.472505 3.979365 9 H 3.410776 2.151165 1.091106 2.202278 3.487438 10 H 2.142122 3.425039 3.868399 3.489360 2.193489 11 C 3.680345 4.228869 3.780140 2.491169 1.342081 12 H 4.597561 4.927321 4.230127 2.777675 2.138215 13 C 4.186775 3.658107 2.453325 1.341096 2.494139 14 H 4.834847 4.016574 2.713854 2.135465 3.492670 15 H 4.053872 4.885110 4.655959 3.490008 2.136166 16 H 4.888389 4.579554 3.463179 2.138076 2.783416 17 S 2.792267 3.101507 3.033406 3.122339 2.774782 18 O 3.219120 3.791166 4.131075 4.425914 3.899286 19 O 2.975682 2.574220 2.069479 2.514525 2.916638 6 7 8 9 10 6 C 0.000000 7 H 2.147153 0.000000 8 H 3.397181 2.479094 0.000000 9 H 3.855839 4.297860 2.510787 0.000000 10 H 1.092099 2.487612 4.302106 4.939357 0.000000 11 C 2.455195 4.557260 5.312105 4.657878 2.662766 12 H 3.461841 5.536693 6.002038 4.942304 3.742146 13 C 3.770508 5.269473 4.532611 2.676499 4.664492 14 H 4.644108 5.893123 4.706535 2.491822 5.609332 15 H 2.723680 4.747810 5.944776 5.602188 2.475532 16 H 4.224481 5.959385 5.513912 3.754900 4.951439 17 S 2.402506 3.433184 3.845096 3.706483 2.865366 18 O 3.060537 3.419983 4.296880 4.797628 3.163227 19 O 2.951463 3.799487 3.231021 2.431616 3.779214 11 12 13 14 15 11 C 0.000000 12 H 1.079639 0.000000 13 C 2.967239 2.733844 0.000000 14 H 4.047435 3.760689 1.080709 0.000000 15 H 1.079361 1.799433 4.045946 5.126385 0.000000 16 H 2.736321 2.130963 1.080688 1.802613 3.760246 17 S 3.628852 4.366198 4.200385 4.843846 4.013899 18 O 4.688508 5.542656 5.583291 6.218888 4.821793 19 O 3.974999 4.500261 3.434735 3.813947 4.669903 16 17 18 19 16 H 0.000000 17 S 4.773724 0.000000 18 O 6.157892 1.423280 0.000000 19 O 4.225477 1.446488 2.612455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540612 0.479086 1.736641 2 6 0 0.060171 1.678093 1.116865 3 6 0 -0.768126 1.572062 0.032000 4 6 0 -1.568217 0.343588 -0.199894 5 6 0 -1.035973 -0.905218 0.409730 6 6 0 0.170779 -0.745156 1.245937 7 1 0 1.289974 0.566442 2.525539 8 1 0 0.471222 2.633744 1.429266 9 1 0 -0.998964 2.433780 -0.596226 10 1 0 0.605585 -1.660425 1.653252 11 6 0 -1.605138 -2.108473 0.238231 12 1 0 -2.492941 -2.271092 -0.354205 13 6 0 -2.710931 0.398900 -0.899667 14 1 0 -3.091311 1.306906 -1.345500 15 1 0 -1.228049 -3.014508 0.687590 16 1 0 -3.347337 -0.456783 -1.074825 17 16 0 1.416175 -0.372171 -0.774436 18 8 0 2.768277 -0.527359 -0.357949 19 8 0 0.685968 0.794781 -1.218675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5189814 0.9338869 0.8571038 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 346.6099807850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001630 0.000281 0.000637 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434867483887E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0001 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 0.000091570 -0.000119966 0.000004023 2 6 -0.000103777 0.000109404 -0.000087708 3 6 0.008530461 -0.003452774 0.003262921 4 6 0.000021177 0.000010055 -0.000059233 5 6 0.000115202 -0.000012474 -0.000164561 6 6 0.003610457 -0.000062823 0.004593624 7 1 -0.000068452 -0.000046907 0.000001480 8 1 0.000044362 -0.000058057 0.000019399 9 1 0.000023795 -0.000087320 0.000068976 10 1 0.000033409 0.000024506 -0.000071675 11 6 -0.000060291 -0.000080076 -0.000025184 12 1 0.000018950 -0.000019577 0.000024379 13 6 -0.000106343 -0.000036976 0.000092472 14 1 -0.000027235 0.000018854 -0.000004720 15 1 0.000019988 -0.000007446 0.000023802 16 1 -0.000006866 -0.000017214 -0.000006361 17 16 -0.003445948 0.000350387 -0.004515172 18 8 -0.000176566 -0.000134757 0.000070249 19 8 -0.008513896 0.003623162 -0.003226711 ------------------------------------------------------------------- Cartesian Forces: Max 0.008530461 RMS 0.002127957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007399994 RMS 0.001042508 Search for a local minimum. Step number 8 out of a maximum of 106 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 5 6 7 8 DE= -5.76D-06 DEPred=-4.82D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 2.4917D+00 6.2612D-02 Trust test= 1.19D+00 RLast= 2.09D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.00953 0.01618 0.01877 0.02088 Eigenvalues --- 0.02226 0.02274 0.02650 0.02857 0.02873 Eigenvalues --- 0.02991 0.03135 0.03436 0.03995 0.04479 Eigenvalues --- 0.05874 0.11842 0.15569 0.15767 0.15944 Eigenvalues --- 0.15960 0.16000 0.16002 0.16036 0.16947 Eigenvalues --- 0.17443 0.18866 0.20618 0.22372 0.24253 Eigenvalues --- 0.25239 0.30980 0.33849 0.34441 0.34705 Eigenvalues --- 0.34742 0.34975 0.35451 0.35886 0.35936 Eigenvalues --- 0.35979 0.36086 0.41266 0.47932 0.52252 Eigenvalues --- 0.57175 0.63893 0.82566 1.095401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.86012877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21620 -0.16249 -0.11144 0.05772 Iteration 1 RMS(Cart)= 0.00234699 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70737 0.00007 0.00003 -0.00024 -0.00021 2.70716 R2 2.58854 0.00026 0.00026 -0.00014 0.00012 2.58866 R3 2.06278 0.00006 0.00023 0.00001 0.00024 2.06301 R4 2.58710 -0.00008 0.00020 -0.00024 -0.00004 2.58706 R5 2.05262 0.00005 0.00005 0.00008 0.00013 2.05275 R6 2.80487 -0.00056 0.00003 -0.00043 -0.00040 2.80447 R7 2.06189 -0.00001 -0.00019 0.00001 -0.00018 2.06171 R8 3.91075 0.00740 0.00000 0.00000 0.00000 3.91075 R9 2.81210 -0.00017 -0.00001 -0.00020 -0.00020 2.81190 R10 2.53430 -0.00016 -0.00004 -0.00015 -0.00020 2.53411 R11 4.75176 0.00240 -0.00190 0.00040 -0.00149 4.75027 R12 2.79086 0.00003 0.00011 0.00003 0.00013 2.79099 R13 2.53617 -0.00010 -0.00017 0.00008 -0.00009 2.53608 R14 2.06377 -0.00005 -0.00004 -0.00018 -0.00022 2.06355 R15 4.54008 0.00549 0.00000 0.00000 0.00000 4.54008 R16 2.04022 -0.00001 -0.00005 0.00001 -0.00004 2.04018 R17 2.03970 0.00001 0.00001 0.00004 0.00005 2.03975 R18 2.04224 -0.00002 -0.00006 -0.00001 -0.00007 2.04217 R19 2.04220 -0.00002 -0.00003 -0.00002 -0.00005 2.04216 R20 2.68961 0.00022 0.00006 0.00024 0.00031 2.68992 R21 2.73347 -0.00003 0.00019 0.00015 0.00034 2.73381 A1 2.09724 0.00006 0.00001 -0.00018 -0.00017 2.09707 A2 2.06677 -0.00004 -0.00023 0.00005 -0.00017 2.06659 A3 2.11270 -0.00002 0.00018 0.00007 0.00025 2.11295 A4 2.07245 -0.00005 0.00017 0.00014 0.00032 2.07277 A5 2.07715 0.00002 -0.00016 0.00010 -0.00005 2.07709 A6 2.12353 0.00003 0.00016 -0.00019 -0.00004 2.12349 A7 2.11069 0.00010 -0.00001 0.00024 0.00023 2.11092 A8 2.12127 -0.00007 0.00011 -0.00068 -0.00057 2.12070 A9 1.65377 0.00078 -0.00024 -0.00019 -0.00042 1.65335 A10 2.03718 0.00004 -0.00008 0.00037 0.00029 2.03747 A11 1.66827 0.00018 0.00095 0.00033 0.00127 1.66954 A12 2.02391 0.00037 0.00009 -0.00019 -0.00010 2.02381 A13 2.10214 -0.00072 0.00022 0.00008 0.00029 2.10243 A14 2.15691 0.00034 -0.00032 0.00010 -0.00022 2.15670 A15 1.56672 -0.00025 0.00007 0.00064 0.00072 1.56744 A16 2.14724 -0.00095 0.00014 -0.00046 -0.00032 2.14692 A17 2.01890 -0.00011 0.00020 0.00018 0.00039 2.01929 A18 2.15119 0.00010 -0.00013 0.00014 0.00001 2.15120 A19 2.11303 0.00001 -0.00008 -0.00033 -0.00041 2.11262 A20 2.11801 -0.00013 -0.00019 -0.00014 -0.00033 2.11768 A21 2.10357 0.00007 0.00017 0.00032 0.00048 2.10406 A22 2.03271 0.00005 0.00004 -0.00018 -0.00013 2.03258 A23 2.15784 -0.00001 0.00002 0.00000 0.00002 2.15786 A24 2.15463 0.00000 -0.00011 0.00004 -0.00007 2.15456 A25 1.97067 0.00000 0.00009 -0.00005 0.00004 1.97071 A26 2.15294 0.00000 0.00004 -0.00002 0.00002 2.15296 A27 2.15759 0.00001 0.00001 0.00006 0.00007 2.15766 A28 1.97265 0.00000 -0.00005 -0.00003 -0.00009 1.97256 A29 2.28816 -0.00022 -0.00039 -0.00108 -0.00147 2.28669 A30 2.06248 0.00011 0.00077 -0.00028 0.00051 2.06299 A31 1.75520 0.00047 0.00162 -0.00069 0.00093 1.75613 D1 -0.00130 0.00003 -0.00047 -0.00055 -0.00102 -0.00232 D2 -2.99357 0.00002 -0.00174 -0.00094 -0.00268 -2.99625 D3 3.01954 0.00009 -0.00077 -0.00110 -0.00187 3.01768 D4 0.02728 0.00007 -0.00204 -0.00149 -0.00353 0.02375 D5 -0.36509 0.00015 0.00036 0.00001 0.00037 -0.36472 D6 3.04146 0.00020 0.00028 0.00003 0.00032 3.04178 D7 2.90047 0.00010 0.00070 0.00057 0.00128 2.90175 D8 0.02384 0.00015 0.00062 0.00060 0.00122 0.02506 D9 0.40408 -0.00050 -0.00032 0.00011 -0.00021 0.40387 D10 -2.92271 -0.00003 -0.00019 -0.00027 -0.00047 -2.92318 D11 -1.18552 0.00067 0.00080 -0.00012 0.00066 -1.18486 D12 -2.89098 -0.00049 0.00096 0.00054 0.00151 -2.88947 D13 0.06541 -0.00002 0.00109 0.00016 0.00124 0.06666 D14 1.80260 0.00068 0.00208 0.00030 0.00238 1.80498 D15 -0.42980 0.00074 0.00122 0.00105 0.00226 -0.42754 D16 2.68995 0.00005 0.00051 0.00070 0.00121 2.69116 D17 2.88841 0.00031 0.00108 0.00152 0.00261 2.89102 D18 -0.27502 -0.00039 0.00037 0.00118 0.00155 -0.27347 D19 0.92967 -0.00016 -0.00235 0.00138 -0.00097 0.92869 D20 3.06560 -0.00007 -0.00213 0.00072 -0.00142 3.06418 D21 0.07094 -0.00060 -0.00126 -0.00157 -0.00283 0.06811 D22 -3.08287 -0.00073 -0.00179 -0.00196 -0.00375 -3.08662 D23 -3.04806 0.00013 -0.00053 -0.00121 -0.00175 -3.04980 D24 0.08131 0.00000 -0.00106 -0.00161 -0.00266 0.07865 D25 0.95472 0.00140 -0.00061 -0.00122 -0.00182 0.95289 D26 -2.19910 0.00128 -0.00113 -0.00161 -0.00274 -2.20184 D27 0.02967 0.00086 0.00083 0.00073 0.00156 0.03123 D28 -3.10968 0.00084 0.00040 0.00027 0.00068 -3.10900 D29 -3.13549 0.00011 0.00007 0.00036 0.00043 -3.13506 D30 0.00835 0.00009 -0.00036 -0.00010 -0.00046 0.00789 D31 -1.12485 -0.00091 0.00001 0.00100 0.00101 -1.12385 D32 2.01899 -0.00093 -0.00042 0.00054 0.00012 2.01911 D33 0.02838 0.00005 -0.00102 0.00136 0.00035 0.02873 D34 -2.25937 0.00035 -0.00075 0.00094 0.00020 -2.25917 D35 0.31360 0.00017 0.00056 0.00113 0.00169 0.31529 D36 -3.08272 0.00013 0.00066 0.00118 0.00184 -3.08089 D37 -2.81606 0.00029 0.00107 0.00151 0.00258 -2.81348 D38 0.07080 0.00025 0.00117 0.00156 0.00273 0.07353 D39 0.00047 0.00004 0.00028 -0.00065 -0.00037 0.00010 D40 -3.12953 0.00009 0.00015 0.00109 0.00124 -3.12829 D41 3.12920 -0.00010 -0.00026 -0.00106 -0.00133 3.12788 D42 -0.00080 -0.00004 -0.00039 0.00068 0.00028 -0.00052 D43 -1.91034 -0.00017 0.00219 -0.00053 0.00168 -1.90866 D44 -2.49890 0.00022 0.00113 0.00002 0.00114 -2.49776 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008810 0.001800 NO RMS Displacement 0.002348 0.001200 NO Predicted change in Energy=-1.107974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152035 -1.206458 1.580578 2 6 0 0.418029 -1.943640 0.492538 3 6 0 0.979874 -1.253651 -0.547869 4 6 0 1.466987 0.136484 -0.367100 5 6 0 0.837614 0.908544 0.738314 6 6 0 -0.127613 0.163151 1.571409 7 1 0 -0.701451 -1.754924 2.348131 8 1 0 0.269600 -3.018864 0.449688 9 1 0 1.243607 -1.748388 -1.483809 10 1 0 -0.640681 0.732709 2.349093 11 6 0 1.122741 2.195019 0.992753 12 1 0 1.829595 2.775616 0.419307 13 6 0 2.436992 0.624641 -1.153899 14 1 0 2.887643 0.062840 -1.959595 15 1 0 0.676967 2.754579 1.800997 16 1 0 2.849923 1.617732 -1.048589 17 16 0 -1.653293 0.230113 -0.283275 18 8 0 -2.900037 -0.123291 0.305729 19 8 0 -0.814354 -0.476912 -1.226224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432565 0.000000 3 C 2.411169 1.369014 0.000000 4 C 2.866737 2.483185 1.484060 0.000000 5 C 2.482347 2.893338 2.519839 1.487994 0.000000 6 C 1.369858 2.429045 2.779424 2.510235 1.476929 7 H 1.091700 2.175333 3.385992 3.956264 3.471928 8 H 2.177500 1.086267 2.148392 3.472334 3.978753 9 H 3.410569 2.150732 1.091011 2.202199 3.487399 10 H 2.142372 3.424983 3.868360 3.489334 2.193372 11 C 3.679761 4.227923 3.779848 2.491038 1.342034 12 H 4.596991 4.926383 4.229946 2.777577 2.138165 13 C 4.187285 3.658282 2.453252 1.340992 2.493809 14 H 4.835658 4.017201 2.713982 2.135352 3.492355 15 H 4.052856 4.883889 4.655624 3.489871 2.136107 16 H 4.888796 4.579579 3.463040 2.137998 2.783049 17 S 2.791318 3.101203 3.033996 3.122810 2.776423 18 O 3.217142 3.789213 4.130382 4.426181 3.901518 19 O 2.974734 2.573752 2.069479 2.513736 2.916829 6 7 8 9 10 6 C 0.000000 7 H 2.147463 0.000000 8 H 3.397243 2.478824 0.000000 9 H 3.855981 4.297332 2.510222 0.000000 10 H 1.091983 2.488375 4.302401 4.939385 0.000000 11 C 2.454937 4.557057 5.311059 4.658157 2.662267 12 H 3.461643 5.536456 6.000876 4.942858 3.741631 13 C 3.770607 5.270329 4.532572 2.676616 4.664194 14 H 4.644332 5.894265 4.706983 2.491941 5.609152 15 H 2.723152 4.747105 5.943453 5.602477 2.474785 16 H 4.224443 5.960266 5.513704 3.755054 4.950942 17 S 2.402506 3.430840 3.845855 3.707800 2.864847 18 O 3.061099 3.415759 4.295540 4.797205 3.164295 19 O 2.950940 3.797640 3.231897 2.432737 3.778391 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 C 2.966726 2.733240 0.000000 14 H 4.046903 3.760026 1.080672 0.000000 15 H 1.079389 1.799462 4.045459 5.125876 0.000000 16 H 2.735598 2.129902 1.080663 1.802510 3.759562 17 S 3.632556 4.370780 4.200484 4.843359 4.018362 18 O 4.693538 5.548511 5.583350 6.218004 4.828345 19 O 3.976859 4.503019 3.433643 3.812341 4.672327 16 17 18 19 16 H 0.000000 17 S 4.773903 0.000000 18 O 6.158521 1.423443 0.000000 19 O 4.224455 1.446670 2.611896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541783 0.472378 1.737178 2 6 0 0.062097 1.673737 1.121644 3 6 0 -0.766562 1.572423 0.036628 4 6 0 -1.567663 0.345757 -0.199930 5 6 0 -1.037927 -0.905202 0.407202 6 6 0 0.169838 -0.749882 1.242965 7 1 0 1.292794 0.556602 2.525021 8 1 0 0.472858 2.628174 1.438346 9 1 0 -0.996732 2.437008 -0.587727 10 1 0 0.603377 -1.667196 1.646705 11 6 0 -1.610555 -2.106652 0.234953 12 1 0 -2.499834 -2.266063 -0.356103 13 6 0 -2.709703 0.404209 -0.900349 14 1 0 -3.088281 1.313603 -1.344797 15 1 0 -1.235818 -3.014100 0.683496 16 1 0 -3.347018 -0.450208 -1.078206 17 16 0 1.416633 -0.371581 -0.775555 18 8 0 2.768858 -0.526279 -0.358728 19 8 0 0.686727 0.797139 -1.216221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5197328 0.9333974 0.8569284 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 346.6098708697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001367 0.000064 0.000559 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434723960024E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0001 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 -0.000008440 -0.000043949 0.000045551 2 6 -0.000002033 -0.000034739 -0.000010961 3 6 0.008466775 -0.003530762 0.003238511 4 6 0.000008213 0.000006712 0.000082068 5 6 0.000058801 -0.000009997 -0.000058038 6 6 0.003588810 -0.000136301 0.004481997 7 1 0.000000601 0.000003725 0.000001027 8 1 -0.000007824 -0.000025265 -0.000017168 9 1 0.000027668 -0.000077491 -0.000008448 10 1 0.000009521 0.000017548 -0.000024154 11 6 0.000008690 -0.000031962 0.000055002 12 1 -0.000005186 0.000005478 -0.000006982 13 6 -0.000048197 0.000018932 -0.000059296 14 1 0.000004886 -0.000006286 -0.000005684 15 1 -0.000004547 0.000008305 -0.000012185 16 1 -0.000000264 0.000001035 -0.000004519 17 16 -0.003420210 0.000238170 -0.004538587 18 8 -0.000124011 -0.000080648 0.000064175 19 8 -0.008553254 0.003677495 -0.003222307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008553254 RMS 0.002123843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007404289 RMS 0.001040705 Search for a local minimum. Step number 9 out of a maximum of 106 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 5 6 7 8 9 DE= -1.44D-06 DEPred=-1.11D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 2.4917D+00 3.5763D-02 Trust test= 1.30D+00 RLast= 1.19D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00694 0.00924 0.01627 0.01881 0.02136 Eigenvalues --- 0.02243 0.02301 0.02678 0.02858 0.02866 Eigenvalues --- 0.03077 0.03215 0.03431 0.03831 0.04472 Eigenvalues --- 0.05646 0.11505 0.15357 0.15769 0.15940 Eigenvalues --- 0.15996 0.16001 0.16029 0.16111 0.17330 Eigenvalues --- 0.17978 0.18842 0.20599 0.22425 0.23137 Eigenvalues --- 0.25042 0.30572 0.34010 0.34388 0.34638 Eigenvalues --- 0.34919 0.35180 0.35381 0.35884 0.35968 Eigenvalues --- 0.35999 0.36120 0.41745 0.47982 0.52535 Eigenvalues --- 0.57379 0.64476 0.82710 1.081391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.48392937D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37328 -0.32906 -0.08003 0.04008 -0.00427 Iteration 1 RMS(Cart)= 0.00152666 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70716 0.00015 -0.00013 0.00017 0.00005 2.70720 R2 2.58866 0.00020 -0.00002 0.00015 0.00014 2.58879 R3 2.06301 0.00000 0.00008 0.00000 0.00008 2.06309 R4 2.58706 -0.00001 -0.00002 0.00017 0.00015 2.58721 R5 2.05275 0.00003 0.00007 0.00006 0.00014 2.05288 R6 2.80447 -0.00043 -0.00019 0.00009 -0.00010 2.80436 R7 2.06171 0.00005 -0.00004 0.00015 0.00011 2.06182 R8 3.91075 0.00740 0.00000 0.00000 0.00000 3.91075 R9 2.81190 -0.00005 -0.00001 -0.00004 -0.00005 2.81185 R10 2.53411 0.00001 -0.00003 0.00004 0.00001 2.53412 R11 4.75027 0.00239 -0.00069 0.00025 -0.00044 4.74984 R12 2.79099 0.00004 0.00008 0.00014 0.00021 2.79120 R13 2.53608 -0.00001 0.00005 -0.00008 -0.00003 2.53605 R14 2.06355 -0.00001 -0.00013 0.00001 -0.00012 2.06343 R15 4.54008 0.00547 0.00000 0.00000 0.00000 4.54008 R16 2.04018 0.00000 0.00000 -0.00001 0.00000 2.04018 R17 2.03975 0.00000 0.00003 -0.00002 0.00001 2.03976 R18 2.04217 0.00001 -0.00002 0.00003 0.00001 2.04219 R19 2.04216 0.00000 -0.00001 0.00001 -0.00001 2.04215 R20 2.68992 0.00016 0.00010 0.00019 0.00029 2.69021 R21 2.73381 -0.00012 0.00000 0.00005 0.00005 2.73387 A1 2.09707 0.00010 -0.00014 -0.00006 -0.00019 2.09688 A2 2.06659 -0.00003 -0.00004 0.00008 0.00004 2.06663 A3 2.11295 -0.00007 0.00014 -0.00001 0.00013 2.11308 A4 2.07277 -0.00008 0.00016 -0.00002 0.00014 2.07291 A5 2.07709 0.00004 -0.00006 0.00010 0.00004 2.07714 A6 2.12349 0.00004 -0.00001 -0.00011 -0.00012 2.12337 A7 2.11092 0.00008 0.00018 0.00014 0.00032 2.11124 A8 2.12070 -0.00004 -0.00039 -0.00030 -0.00069 2.12001 A9 1.65335 0.00083 -0.00014 -0.00007 -0.00020 1.65315 A10 2.03747 0.00004 0.00018 0.00015 0.00032 2.03779 A11 1.66954 0.00016 0.00060 0.00008 0.00068 1.67022 A12 2.02381 0.00037 -0.00018 -0.00004 -0.00021 2.02360 A13 2.10243 -0.00075 0.00017 0.00004 0.00021 2.10264 A14 2.15670 0.00037 0.00000 0.00000 0.00000 2.15670 A15 1.56744 -0.00023 0.00021 0.00055 0.00076 1.56820 A16 2.14692 -0.00099 -0.00017 -0.00073 -0.00090 2.14602 A17 2.01929 -0.00014 0.00021 0.00012 0.00032 2.01961 A18 2.15120 0.00010 0.00004 0.00001 0.00005 2.15125 A19 2.11262 0.00004 -0.00025 -0.00012 -0.00038 2.11225 A20 2.11768 -0.00009 -0.00012 -0.00005 -0.00017 2.11751 A21 2.10406 0.00002 0.00020 0.00016 0.00036 2.10442 A22 2.03258 0.00006 -0.00014 -0.00007 -0.00021 2.03237 A23 2.15786 0.00000 0.00001 -0.00002 -0.00001 2.15785 A24 2.15456 0.00001 0.00001 0.00004 0.00004 2.15460 A25 1.97071 -0.00001 -0.00002 -0.00001 -0.00003 1.97068 A26 2.15296 0.00000 0.00001 -0.00002 -0.00001 2.15296 A27 2.15766 0.00000 0.00004 0.00002 0.00006 2.15772 A28 1.97256 0.00000 -0.00005 0.00000 -0.00006 1.97251 A29 2.28669 -0.00010 -0.00043 -0.00062 -0.00105 2.28564 A30 2.06299 0.00008 0.00019 -0.00034 -0.00016 2.06283 A31 1.75613 0.00041 0.00053 -0.00063 -0.00010 1.75602 D1 -0.00232 0.00003 -0.00019 -0.00039 -0.00058 -0.00290 D2 -2.99625 0.00005 -0.00093 -0.00015 -0.00108 -2.99733 D3 3.01768 0.00009 -0.00051 -0.00028 -0.00079 3.01688 D4 0.02375 0.00011 -0.00125 -0.00004 -0.00129 0.02246 D5 -0.36472 0.00013 -0.00003 0.00009 0.00006 -0.36466 D6 3.04178 0.00019 0.00027 -0.00008 0.00019 3.04197 D7 2.90175 0.00006 0.00031 -0.00003 0.00029 2.90204 D8 0.02506 0.00013 0.00061 -0.00019 0.00042 0.02548 D9 0.40387 -0.00050 -0.00018 -0.00004 -0.00021 0.40366 D10 -2.92318 -0.00001 -0.00038 -0.00010 -0.00048 -2.92366 D11 -1.18486 0.00069 0.00018 -0.00011 0.00007 -1.18479 D12 -2.88947 -0.00051 0.00057 -0.00026 0.00031 -2.88916 D13 0.06666 -0.00003 0.00037 -0.00033 0.00004 0.06670 D14 1.80498 0.00068 0.00093 -0.00034 0.00059 1.80557 D15 -0.42754 0.00073 0.00092 0.00079 0.00171 -0.42583 D16 2.69116 0.00006 0.00053 0.00100 0.00153 2.69269 D17 2.89102 0.00028 0.00117 0.00090 0.00207 2.89309 D18 -0.27347 -0.00039 0.00078 0.00111 0.00189 -0.27158 D19 0.92869 -0.00015 -0.00067 0.00088 0.00020 0.92890 D20 3.06418 -0.00003 -0.00100 0.00057 -0.00043 3.06376 D21 0.06811 -0.00059 -0.00112 -0.00107 -0.00219 0.06592 D22 -3.08662 -0.00071 -0.00140 -0.00100 -0.00240 -3.08903 D23 -3.04980 0.00012 -0.00072 -0.00128 -0.00200 -3.05181 D24 0.07865 0.00000 -0.00100 -0.00122 -0.00222 0.07643 D25 0.95289 0.00143 -0.00068 -0.00079 -0.00148 0.95142 D26 -2.20184 0.00131 -0.00096 -0.00073 -0.00169 -2.20353 D27 0.03123 0.00082 0.00044 -0.00004 0.00041 0.03164 D28 -3.10900 0.00082 0.00009 -0.00001 0.00008 -3.10892 D29 -3.13506 0.00010 0.00002 0.00019 0.00021 -3.13486 D30 0.00789 0.00010 -0.00033 0.00021 -0.00011 0.00777 D31 -1.12385 -0.00092 0.00018 0.00030 0.00048 -1.12337 D32 2.01911 -0.00092 -0.00017 0.00032 0.00015 2.01926 D33 0.02873 0.00007 -0.00002 0.00081 0.00079 0.02952 D34 -2.25917 0.00034 -0.00011 0.00075 0.00064 -2.25854 D35 0.31529 0.00018 0.00075 0.00069 0.00144 0.31673 D36 -3.08089 0.00011 0.00051 0.00088 0.00139 -3.07950 D37 -2.81348 0.00029 0.00102 0.00062 0.00164 -2.81183 D38 0.07353 0.00023 0.00078 0.00082 0.00160 0.07513 D39 0.00010 0.00007 0.00000 0.00037 0.00037 0.00047 D40 -3.12829 0.00005 0.00027 -0.00056 -0.00030 -3.12859 D41 3.12788 -0.00005 -0.00029 0.00044 0.00015 3.12803 D42 -0.00052 -0.00007 -0.00003 -0.00049 -0.00052 -0.00103 D43 -1.90866 -0.00016 0.00123 -0.00041 0.00082 -1.90784 D44 -2.49776 0.00021 0.00089 -0.00012 0.00077 -2.49699 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-3.998780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152986 -1.205943 1.580643 2 6 0 0.417941 -1.943313 0.493149 3 6 0 0.980240 -1.253617 -0.547312 4 6 0 1.466779 0.136776 -0.367433 5 6 0 0.837969 0.908536 0.738475 6 6 0 -0.128260 0.163731 1.571134 7 1 0 -0.703340 -1.754227 2.347712 8 1 0 0.270284 -3.018735 0.450773 9 1 0 1.244799 -1.749484 -1.482487 10 1 0 -0.641583 0.733906 2.348111 11 6 0 1.124413 2.194448 0.994194 12 1 0 1.831824 2.774901 0.421290 13 6 0 2.435844 0.625411 -1.155105 14 1 0 2.885956 0.063866 -1.961289 15 1 0 0.678832 2.753854 1.802659 16 1 0 2.848311 1.618746 -1.050321 17 16 0 -1.653236 0.229623 -0.284167 18 8 0 -2.899697 -0.125465 0.304794 19 8 0 -0.813981 -0.477716 -1.226644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432591 0.000000 3 C 2.411362 1.369094 0.000000 4 C 2.867322 2.483431 1.484004 0.000000 5 C 2.482390 2.893034 2.519601 1.487967 0.000000 6 C 1.369930 2.428996 2.779471 2.510561 1.477042 7 H 1.091741 2.175415 3.386180 3.956933 3.472115 8 H 2.177609 1.086339 2.148454 3.472508 3.978504 9 H 3.410573 2.150442 1.091068 2.202408 3.487585 10 H 2.142602 3.425051 3.868336 3.489403 2.193285 11 C 3.679447 4.227436 3.779706 2.491035 1.342019 12 H 4.596813 4.926029 4.229934 2.777597 2.138147 13 C 4.188104 3.658827 2.453353 1.340999 2.493794 14 H 4.836618 4.017976 2.714194 2.135359 3.492340 15 H 4.052308 4.883263 4.655431 3.489880 2.136121 16 H 4.889645 4.580094 3.463117 2.138037 2.783103 17 S 2.790898 3.100910 3.033881 3.122506 2.777196 18 O 3.215531 3.787713 4.129494 4.425694 3.902228 19 O 2.974574 2.573576 2.069479 2.513505 2.917589 6 7 8 9 10 6 C 0.000000 7 H 2.147639 0.000000 8 H 3.397373 2.478972 0.000000 9 H 3.856201 4.297173 2.509616 0.000000 10 H 1.091921 2.488899 4.302756 4.939549 0.000000 11 C 2.454763 4.556833 5.310567 4.658653 2.661770 12 H 3.461542 5.536348 6.000458 4.943584 3.741128 13 C 3.770962 5.271326 4.533023 2.676919 4.664209 14 H 4.644727 5.895422 4.707676 2.492165 5.609226 15 H 2.722818 4.746607 5.942836 5.602907 2.474107 16 H 4.224816 5.961359 5.514140 3.755395 4.950923 17 S 2.402506 3.429978 3.846023 3.708293 2.864722 18 O 3.060738 3.413263 4.294310 4.796734 3.164292 19 O 2.951141 3.797071 3.232049 2.433398 3.778442 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 C 2.966684 2.733160 0.000000 14 H 4.046887 3.759998 1.080679 0.000000 15 H 1.079395 1.799449 4.045458 5.125889 0.000000 16 H 2.735562 2.129690 1.080658 1.802479 3.759602 17 S 3.634567 4.372842 4.199494 4.841950 4.020588 18 O 4.695820 5.550944 5.582393 6.216491 4.831143 19 O 3.978688 4.505051 3.432691 3.810846 4.674207 16 17 18 19 16 H 0.000000 17 S 4.772900 0.000000 18 O 6.157776 1.423597 0.000000 19 O 4.223580 1.446699 2.611435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543071 0.467646 1.737834 2 6 0 0.063842 1.670747 1.125295 3 6 0 -0.765305 1.572655 0.040255 4 6 0 -1.567237 0.347239 -0.199597 5 6 0 -1.039140 -0.905195 0.405853 6 6 0 0.169560 -0.753184 1.241072 7 1 0 1.294983 0.549500 2.525125 8 1 0 0.474916 2.624322 1.444429 9 1 0 -0.995052 2.439504 -0.581209 10 1 0 0.602209 -1.672002 1.642169 11 6 0 -1.613946 -2.105501 0.233002 12 1 0 -2.503833 -2.262903 -0.357676 13 6 0 -2.708546 0.407868 -0.901036 14 1 0 -3.085832 1.318326 -1.344418 15 1 0 -1.240221 -3.014070 0.680134 16 1 0 -3.346384 -0.445683 -1.081136 17 16 0 1.416218 -0.371004 -0.776802 18 8 0 2.768450 -0.526238 -0.359671 19 8 0 0.687290 0.799416 -1.214661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5197639 0.9332437 0.8570133 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 346.6085636915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000992 -0.000033 0.000408 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434667859412E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0001 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 -0.000005959 0.000021486 0.000002021 2 6 0.000040364 -0.000012342 0.000001863 3 6 0.008439786 -0.003640339 0.003272061 4 6 0.000006230 -0.000020921 0.000132481 5 6 0.000009045 -0.000016506 0.000001909 6 6 0.003636237 -0.000204054 0.004389738 7 1 0.000025978 0.000022532 -0.000008595 8 1 -0.000021672 0.000016717 -0.000020385 9 1 0.000021670 -0.000021610 -0.000016095 10 1 -0.000007916 0.000000676 0.000000615 11 6 -0.000014248 0.000012125 0.000013671 12 1 0.000009737 0.000003487 0.000002652 13 6 -0.000066800 0.000009763 -0.000079670 14 1 0.000008806 -0.000012640 0.000002705 15 1 0.000008284 0.000001384 -0.000003656 16 1 -0.000003909 0.000002734 0.000000360 17 16 -0.003509304 0.000183984 -0.004476500 18 8 -0.000069095 -0.000030127 0.000039123 19 8 -0.008507232 0.003683650 -0.003254298 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507232 RMS 0.002122091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007414549 RMS 0.001040905 Search for a local minimum. Step number 10 out of a maximum of 106 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 5 6 7 8 9 10 DE= -5.61D-07 DEPred=-4.00D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.75D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00483 0.00984 0.01684 0.01881 0.02070 Eigenvalues --- 0.02249 0.02287 0.02689 0.02754 0.02860 Eigenvalues --- 0.02897 0.03327 0.03431 0.03781 0.04515 Eigenvalues --- 0.05663 0.11628 0.14859 0.15771 0.15943 Eigenvalues --- 0.15993 0.16001 0.16033 0.16106 0.16703 Eigenvalues --- 0.17630 0.18924 0.20578 0.22384 0.24379 Eigenvalues --- 0.25110 0.31236 0.34183 0.34414 0.34631 Eigenvalues --- 0.34928 0.35264 0.35793 0.35885 0.35972 Eigenvalues --- 0.36085 0.36280 0.42093 0.48062 0.54278 Eigenvalues --- 0.58030 0.65981 0.81719 1.060251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.39258017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52747 -0.43103 -0.16591 0.06699 0.00248 Iteration 1 RMS(Cart)= 0.00153867 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70720 0.00010 0.00003 -0.00009 -0.00007 2.70714 R2 2.58879 0.00011 0.00009 -0.00012 -0.00003 2.58876 R3 2.06309 -0.00003 0.00003 -0.00006 -0.00003 2.06306 R4 2.58721 -0.00009 0.00005 -0.00005 0.00000 2.58721 R5 2.05288 -0.00001 0.00009 -0.00004 0.00004 2.05293 R6 2.80436 -0.00043 -0.00012 -0.00002 -0.00014 2.80422 R7 2.06182 0.00003 0.00009 0.00004 0.00013 2.06195 R8 3.91075 0.00741 0.00000 0.00000 0.00000 3.91075 R9 2.81185 -0.00005 -0.00010 0.00000 -0.00010 2.81175 R10 2.53412 0.00000 -0.00004 0.00003 -0.00002 2.53411 R11 4.74984 0.00237 -0.00011 -0.00034 -0.00045 4.74939 R12 2.79120 -0.00003 0.00012 -0.00007 0.00006 2.79126 R13 2.53605 0.00002 -0.00004 0.00006 0.00002 2.53607 R14 2.06343 0.00000 -0.00007 -0.00001 -0.00008 2.06336 R15 4.54008 0.00546 0.00000 0.00000 0.00000 4.54008 R16 2.04018 0.00001 0.00000 0.00002 0.00002 2.04020 R17 2.03976 -0.00001 0.00000 0.00000 0.00000 2.03976 R18 2.04219 0.00001 0.00001 0.00002 0.00002 2.04221 R19 2.04215 0.00000 -0.00001 0.00000 -0.00001 2.04214 R20 2.69021 0.00008 0.00015 0.00013 0.00028 2.69049 R21 2.73387 -0.00008 -0.00006 0.00007 0.00001 2.73388 A1 2.09688 0.00014 -0.00017 0.00005 -0.00012 2.09676 A2 2.06663 -0.00004 0.00005 0.00001 0.00007 2.06670 A3 2.11308 -0.00009 0.00009 -0.00005 0.00004 2.11312 A4 2.07291 -0.00009 0.00008 -0.00003 0.00005 2.07296 A5 2.07714 0.00004 0.00004 0.00002 0.00006 2.07720 A6 2.12337 0.00005 -0.00010 0.00000 -0.00010 2.12327 A7 2.11124 0.00005 0.00024 0.00004 0.00028 2.11153 A8 2.12001 0.00000 -0.00051 -0.00001 -0.00051 2.11950 A9 1.65315 0.00084 -0.00010 0.00007 -0.00003 1.65312 A10 2.03779 0.00002 0.00023 -0.00004 0.00018 2.03798 A11 1.67022 0.00015 0.00036 0.00011 0.00047 1.67069 A12 2.02360 0.00039 -0.00017 0.00006 -0.00012 2.02348 A13 2.10264 -0.00078 0.00013 -0.00007 0.00007 2.10271 A14 2.15670 0.00037 0.00004 0.00001 0.00006 2.15676 A15 1.56820 -0.00023 0.00037 0.00043 0.00079 1.56899 A16 2.14602 -0.00101 -0.00055 -0.00086 -0.00141 2.14461 A17 2.01961 -0.00019 0.00020 -0.00007 0.00013 2.01974 A18 2.15125 0.00010 0.00003 0.00006 0.00009 2.15134 A19 2.11225 0.00008 -0.00023 0.00001 -0.00023 2.11202 A20 2.11751 -0.00008 -0.00007 -0.00004 -0.00011 2.11740 A21 2.10442 -0.00002 0.00025 -0.00007 0.00018 2.10460 A22 2.03237 0.00008 -0.00016 0.00002 -0.00014 2.03222 A23 2.15785 0.00000 -0.00002 0.00001 -0.00001 2.15784 A24 2.15460 0.00001 0.00004 0.00002 0.00006 2.15466 A25 1.97068 -0.00001 -0.00002 -0.00004 -0.00006 1.97062 A26 2.15296 0.00000 -0.00002 -0.00002 -0.00004 2.15292 A27 2.15772 0.00000 0.00003 0.00000 0.00004 2.15776 A28 1.97251 0.00001 -0.00001 0.00002 0.00000 1.97251 A29 2.28564 -0.00002 -0.00050 -0.00031 -0.00081 2.28483 A30 2.06283 0.00009 -0.00020 -0.00009 -0.00029 2.06254 A31 1.75602 0.00042 -0.00012 -0.00022 -0.00034 1.75569 D1 -0.00290 0.00003 -0.00022 -0.00006 -0.00029 -0.00318 D2 -2.99733 0.00006 -0.00039 0.00006 -0.00033 -2.99765 D3 3.01688 0.00009 -0.00041 0.00004 -0.00037 3.01652 D4 0.02246 0.00012 -0.00057 0.00016 -0.00041 0.02205 D5 -0.36466 0.00011 0.00004 -0.00028 -0.00024 -0.36490 D6 3.04197 0.00018 -0.00006 0.00014 0.00009 3.04206 D7 2.90204 0.00005 0.00023 -0.00039 -0.00016 2.90188 D8 0.02548 0.00012 0.00014 0.00003 0.00017 0.02565 D9 0.40366 -0.00049 -0.00014 -0.00014 -0.00028 0.40338 D10 -2.92366 -0.00001 -0.00036 -0.00018 -0.00054 -2.92421 D11 -1.18479 0.00071 -0.00009 -0.00001 -0.00010 -1.18489 D12 -2.88916 -0.00053 0.00004 -0.00026 -0.00022 -2.88939 D13 0.06670 -0.00004 -0.00018 -0.00031 -0.00049 0.06621 D14 1.80557 0.00067 0.00010 -0.00014 -0.00004 1.80553 D15 -0.42583 0.00072 0.00083 0.00064 0.00147 -0.42436 D16 2.69269 0.00006 0.00087 0.00103 0.00190 2.69459 D17 2.89309 0.00026 0.00111 0.00068 0.00180 2.89488 D18 -0.27158 -0.00040 0.00116 0.00107 0.00223 -0.26935 D19 0.92890 -0.00016 0.00017 0.00027 0.00044 0.92934 D20 3.06376 0.00000 -0.00030 0.00029 -0.00001 3.06375 D21 0.06592 -0.00059 -0.00103 -0.00091 -0.00194 0.06398 D22 -3.08903 -0.00071 -0.00122 -0.00106 -0.00228 -3.09131 D23 -3.05181 0.00011 -0.00108 -0.00131 -0.00238 -3.05419 D24 0.07643 -0.00001 -0.00127 -0.00146 -0.00273 0.07371 D25 0.95142 0.00144 -0.00069 -0.00055 -0.00124 0.95018 D26 -2.20353 0.00132 -0.00088 -0.00070 -0.00158 -2.20511 D27 0.03164 0.00081 0.00007 -0.00029 -0.00022 0.03141 D28 -3.10892 0.00082 -0.00011 -0.00018 -0.00028 -3.10920 D29 -3.13486 0.00010 0.00012 0.00012 0.00024 -3.13462 D30 0.00777 0.00010 -0.00006 0.00024 0.00018 0.00795 D31 -1.12337 -0.00093 0.00017 -0.00008 0.00009 -1.12328 D32 2.01926 -0.00092 -0.00001 0.00003 0.00003 2.01929 D33 0.02952 0.00006 0.00038 0.00045 0.00082 0.03035 D34 -2.25854 0.00033 0.00032 0.00054 0.00086 -2.25768 D35 0.31673 0.00018 0.00066 0.00077 0.00143 0.31816 D36 -3.07950 0.00010 0.00081 0.00035 0.00116 -3.07834 D37 -2.81183 0.00030 0.00084 0.00091 0.00176 -2.81008 D38 0.07513 0.00022 0.00099 0.00049 0.00149 0.07661 D39 0.00047 0.00006 0.00005 -0.00015 -0.00010 0.00037 D40 -3.12859 0.00007 0.00006 0.00015 0.00021 -3.12838 D41 3.12803 -0.00007 -0.00015 -0.00031 -0.00046 3.12757 D42 -0.00103 -0.00006 -0.00014 0.00000 -0.00015 -0.00118 D43 -1.90784 -0.00018 0.00054 -0.00002 0.00052 -1.90732 D44 -2.49699 0.00020 0.00055 0.00003 0.00058 -2.49640 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004412 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-2.571944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153692 -1.205481 1.580753 2 6 0 0.417982 -1.943080 0.493854 3 6 0 0.980680 -1.253674 -0.546582 4 6 0 1.466585 0.136964 -0.367504 5 6 0 0.838172 0.908539 0.738686 6 6 0 -0.128922 0.164173 1.570785 7 1 0 -0.704621 -1.753516 2.347563 8 1 0 0.270677 -3.018585 0.451749 9 1 0 1.246141 -1.750471 -1.481087 10 1 0 -0.642610 0.734778 2.347148 11 6 0 1.125824 2.193956 0.995589 12 1 0 1.834159 2.774125 0.423521 13 6 0 2.434398 0.626137 -1.156368 14 1 0 2.884033 0.064687 -1.962902 15 1 0 0.680636 2.753156 1.804411 16 1 0 2.846200 1.619825 -1.052363 17 16 0 -1.652883 0.229255 -0.285379 18 8 0 -2.899242 -0.126845 0.303551 19 8 0 -0.813409 -0.478643 -1.227252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411364 1.369093 0.000000 4 C 2.867605 2.483564 1.483929 0.000000 5 C 2.482327 2.892790 2.519402 1.487914 0.000000 6 C 1.369914 2.428868 2.779343 2.510647 1.477071 7 H 1.091725 2.175410 3.386172 3.957227 3.472064 8 H 2.177633 1.086362 2.148414 3.472588 3.978277 9 H 3.410486 2.150195 1.091136 2.202516 3.487717 10 H 2.142664 3.424979 3.868163 3.489330 2.193184 11 C 3.679096 4.227037 3.779618 2.491055 1.342028 12 H 4.596520 4.925701 4.229975 2.777669 2.138161 13 C 4.188658 3.659240 2.453329 1.340991 2.493776 14 H 4.837208 4.018480 2.714183 2.135340 3.492308 15 H 4.051781 4.882743 4.655306 3.489898 2.136164 16 H 4.890296 4.580537 3.463087 2.138046 2.783157 17 S 2.790786 3.100762 3.033638 3.121913 2.777677 18 O 3.214459 3.786674 4.128712 4.424970 3.902515 19 O 2.974628 2.573540 2.069479 2.513268 2.918374 6 7 8 9 10 6 C 0.000000 7 H 2.147637 0.000000 8 H 3.397333 2.479056 0.000000 9 H 3.856240 4.296982 2.509084 0.000000 10 H 1.091881 2.489066 4.302832 4.939558 0.000000 11 C 2.454640 4.556413 5.310143 4.659067 2.661442 12 H 3.461467 5.535962 6.000064 4.944216 3.740811 13 C 3.771125 5.271975 4.533401 2.676875 4.664162 14 H 4.644862 5.896135 4.708156 2.491914 5.609168 15 H 2.722645 4.745950 5.942285 5.603298 2.473740 16 H 4.225065 5.962152 5.514573 3.755381 4.950937 17 S 2.402506 3.429717 3.846024 3.708554 2.864682 18 O 3.060269 3.411803 4.293309 4.796384 3.164028 19 O 2.951398 3.796899 3.231965 2.433871 3.778611 11 12 13 14 15 11 C 0.000000 12 H 1.079628 0.000000 13 C 2.966706 2.733165 0.000000 14 H 4.046944 3.760093 1.080692 0.000000 15 H 1.079393 1.799420 4.045504 5.125960 0.000000 16 H 2.735585 2.129523 1.080654 1.802489 3.759689 17 S 3.636226 4.374741 4.197857 4.839914 4.022761 18 O 4.697466 5.552936 5.580865 6.214480 4.833478 19 O 3.980507 4.507235 3.431299 3.808867 4.676289 16 17 18 19 16 H 0.000000 17 S 4.771131 0.000000 18 O 6.156253 1.423747 0.000000 19 O 4.222190 1.446707 2.611095 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543959 0.463531 1.738593 2 6 0 0.065267 1.668145 1.128697 3 6 0 -0.764166 1.572846 0.043627 4 6 0 -1.566703 0.348502 -0.199199 5 6 0 -1.040083 -0.905233 0.404710 6 6 0 0.169326 -0.755964 1.239449 7 1 0 1.296326 0.543230 2.525648 8 1 0 0.476868 2.620879 1.449737 9 1 0 -0.993636 2.441629 -0.575353 10 1 0 0.601292 -1.676017 1.638338 11 6 0 -1.616844 -2.104544 0.231388 12 1 0 -2.507536 -2.260114 -0.358580 13 6 0 -2.706950 0.411013 -0.902183 14 1 0 -3.082985 1.322473 -1.344601 15 1 0 -1.244258 -3.014036 0.677587 16 1 0 -3.345064 -0.441817 -1.084675 17 16 0 1.415664 -0.370414 -0.777982 18 8 0 2.767873 -0.526574 -0.360607 19 8 0 0.687818 0.801652 -1.213253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5195662 0.9332128 0.8572124 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 346.6115582473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000873 -0.000008 0.000365 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434629833273E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0001 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 -0.000023527 0.000021434 0.000001818 2 6 0.000049527 -0.000035248 0.000006343 3 6 0.008465072 -0.003730653 0.003242370 4 6 -0.000013908 -0.000016246 0.000127875 5 6 -0.000003491 0.000022973 0.000046504 6 6 0.003654754 -0.000174410 0.004361671 7 1 0.000023746 0.000017189 -0.000000479 8 1 -0.000022718 0.000024751 -0.000014109 9 1 0.000009437 0.000022075 -0.000017626 10 1 -0.000024988 -0.000003186 0.000018833 11 6 0.000008704 0.000008319 0.000003921 12 1 0.000002143 0.000002462 -0.000001338 13 6 -0.000045042 0.000010954 -0.000092075 14 1 0.000010616 -0.000010959 0.000006924 15 1 -0.000000599 -0.000000574 -0.000007648 16 1 -0.000004817 0.000004644 0.000000873 17 16 -0.003618774 0.000136773 -0.004404152 18 8 -0.000000854 0.000016631 0.000003906 19 8 -0.008465281 0.003683071 -0.003283611 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465281 RMS 0.002123629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007419893 RMS 0.001041186 Search for a local minimum. Step number 11 out of a maximum of 106 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 5 6 7 8 9 10 11 DE= -3.80D-07 DEPred=-2.57D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.58D-03 DXMaxT set to 1.48D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00956 0.01642 0.01734 0.01896 Eigenvalues --- 0.02234 0.02272 0.02526 0.02740 0.02862 Eigenvalues --- 0.02879 0.03362 0.03421 0.03779 0.04547 Eigenvalues --- 0.05971 0.12586 0.13274 0.15753 0.15938 Eigenvalues --- 0.15974 0.16001 0.16032 0.16040 0.16241 Eigenvalues --- 0.17511 0.19057 0.20628 0.22414 0.24795 Eigenvalues --- 0.26748 0.32501 0.34293 0.34565 0.34713 Eigenvalues --- 0.34983 0.35168 0.35880 0.35938 0.35972 Eigenvalues --- 0.36106 0.36750 0.42557 0.48101 0.53894 Eigenvalues --- 0.58217 0.65578 0.83305 1.077211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.37761313D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25193 -1.36905 -0.14030 0.28791 -0.03048 Iteration 1 RMS(Cart)= 0.00191988 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70714 0.00012 -0.00005 0.00005 0.00000 2.70714 R2 2.58876 0.00014 -0.00009 0.00010 0.00001 2.58877 R3 2.06306 -0.00002 -0.00010 0.00004 -0.00006 2.06301 R4 2.58721 -0.00007 0.00000 -0.00002 -0.00002 2.58719 R5 2.05293 -0.00002 0.00001 -0.00002 -0.00001 2.05292 R6 2.80422 -0.00039 -0.00005 0.00002 -0.00003 2.80419 R7 2.06195 0.00001 0.00018 -0.00005 0.00013 2.06207 R8 3.91075 0.00742 0.00000 0.00000 0.00000 3.91075 R9 2.81175 -0.00003 -0.00004 0.00000 -0.00005 2.81170 R10 2.53411 0.00002 0.00004 -0.00001 0.00003 2.53414 R11 4.74939 0.00237 -0.00024 -0.00062 -0.00086 4.74852 R12 2.79126 -0.00003 0.00001 0.00000 0.00001 2.79127 R13 2.53607 0.00001 0.00006 -0.00005 0.00001 2.53608 R14 2.06336 0.00002 -0.00003 0.00005 0.00002 2.06338 R15 4.54008 0.00545 0.00000 0.00000 0.00000 4.54008 R16 2.04020 0.00000 0.00003 -0.00001 0.00002 2.04023 R17 2.03976 -0.00001 -0.00002 -0.00001 -0.00002 2.03974 R18 2.04221 0.00000 0.00004 -0.00001 0.00003 2.04224 R19 2.04214 0.00000 0.00000 -0.00001 0.00000 2.04214 R20 2.69049 0.00000 0.00025 0.00003 0.00028 2.69077 R21 2.73388 -0.00003 -0.00003 0.00008 0.00005 2.73393 A1 2.09676 0.00015 -0.00006 0.00002 -0.00005 2.09672 A2 2.06670 -0.00005 0.00010 -0.00002 0.00008 2.06678 A3 2.11312 -0.00009 -0.00002 -0.00001 -0.00003 2.11309 A4 2.07296 -0.00010 -0.00002 -0.00001 -0.00004 2.07293 A5 2.07720 0.00004 0.00007 -0.00001 0.00006 2.07726 A6 2.12327 0.00006 -0.00009 0.00000 -0.00009 2.12318 A7 2.11153 0.00004 0.00024 0.00006 0.00030 2.11182 A8 2.11950 0.00003 -0.00038 0.00012 -0.00027 2.11923 A9 1.65312 0.00084 0.00007 0.00005 0.00012 1.65323 A10 2.03798 0.00000 0.00011 -0.00014 -0.00003 2.03795 A11 1.67069 0.00015 0.00024 0.00000 0.00024 1.67094 A12 2.02348 0.00041 -0.00008 0.00011 0.00004 2.02352 A13 2.10271 -0.00078 -0.00001 -0.00008 -0.00009 2.10262 A14 2.15676 0.00036 0.00010 -0.00003 0.00007 2.15683 A15 1.56899 -0.00023 0.00076 0.00038 0.00114 1.57013 A16 2.14461 -0.00100 -0.00156 -0.00082 -0.00238 2.14224 A17 2.01974 -0.00020 0.00003 -0.00005 -0.00001 2.01973 A18 2.15134 0.00009 0.00010 -0.00002 0.00009 2.15143 A19 2.11202 0.00011 -0.00014 0.00007 -0.00007 2.11195 A20 2.11740 -0.00007 -0.00005 -0.00002 -0.00007 2.11733 A21 2.10460 -0.00003 0.00006 -0.00001 0.00004 2.10464 A22 2.03222 0.00009 -0.00011 0.00011 0.00000 2.03222 A23 2.15784 0.00000 -0.00001 0.00000 -0.00001 2.15784 A24 2.15466 0.00000 0.00008 -0.00002 0.00006 2.15472 A25 1.97062 0.00000 -0.00008 0.00003 -0.00005 1.97057 A26 2.15292 0.00000 -0.00005 0.00000 -0.00005 2.15287 A27 2.15776 0.00000 0.00002 -0.00002 0.00001 2.15776 A28 1.97251 0.00001 0.00002 0.00002 0.00004 1.97255 A29 2.28483 0.00004 -0.00059 -0.00005 -0.00064 2.28419 A30 2.06254 0.00011 -0.00040 -0.00004 -0.00044 2.06210 A31 1.75569 0.00043 -0.00057 -0.00006 -0.00064 1.75505 D1 -0.00318 0.00002 -0.00010 -0.00021 -0.00031 -0.00349 D2 -2.99765 0.00006 0.00022 -0.00008 0.00015 -2.99751 D3 3.01652 0.00008 0.00004 -0.00026 -0.00022 3.01629 D4 0.02205 0.00012 0.00036 -0.00013 0.00023 0.02228 D5 -0.36490 0.00011 -0.00040 0.00004 -0.00036 -0.36527 D6 3.04206 0.00018 0.00009 -0.00031 -0.00022 3.04183 D7 2.90188 0.00005 -0.00055 0.00009 -0.00046 2.90142 D8 0.02565 0.00011 -0.00006 -0.00026 -0.00032 0.02534 D9 0.40338 -0.00050 -0.00027 -0.00018 -0.00045 0.40293 D10 -2.92421 0.00000 -0.00049 0.00005 -0.00043 -2.92464 D11 -1.18489 0.00072 -0.00023 0.00011 -0.00012 -1.18501 D12 -2.88939 -0.00053 -0.00059 -0.00031 -0.00090 -2.89029 D13 0.06621 -0.00003 -0.00080 -0.00008 -0.00089 0.06532 D14 1.80553 0.00068 -0.00054 -0.00003 -0.00057 1.80496 D15 -0.42436 0.00072 0.00118 0.00068 0.00187 -0.42249 D16 2.69459 0.00006 0.00192 0.00104 0.00296 2.69755 D17 2.89488 0.00024 0.00144 0.00044 0.00188 2.89676 D18 -0.26935 -0.00042 0.00217 0.00080 0.00297 -0.26638 D19 0.92934 -0.00018 0.00070 -0.00001 0.00068 0.93002 D20 3.06375 0.00002 0.00036 0.00012 0.00047 3.06422 D21 0.06398 -0.00059 -0.00161 -0.00081 -0.00242 0.06156 D22 -3.09131 -0.00070 -0.00178 -0.00073 -0.00251 -3.09382 D23 -3.05419 0.00011 -0.00237 -0.00118 -0.00355 -3.05774 D24 0.07371 0.00000 -0.00253 -0.00110 -0.00364 0.07007 D25 0.95018 0.00144 -0.00102 -0.00041 -0.00143 0.94875 D26 -2.20511 0.00132 -0.00119 -0.00033 -0.00151 -2.20663 D27 0.03141 0.00081 -0.00061 -0.00028 -0.00089 0.03052 D28 -3.10920 0.00082 -0.00046 -0.00028 -0.00074 -3.10994 D29 -3.13462 0.00010 0.00017 0.00011 0.00028 -3.13433 D30 0.00795 0.00010 0.00033 0.00011 0.00044 0.00839 D31 -1.12328 -0.00093 -0.00014 -0.00017 -0.00031 -1.12359 D32 2.01929 -0.00093 0.00002 -0.00017 -0.00015 2.01913 D33 0.03035 0.00005 0.00087 0.00020 0.00107 0.03141 D34 -2.25768 0.00033 0.00096 0.00037 0.00133 -2.25634 D35 0.31816 0.00018 0.00130 0.00049 0.00178 0.31994 D36 -3.07834 0.00010 0.00085 0.00081 0.00166 -3.07668 D37 -2.81008 0.00029 0.00146 0.00041 0.00187 -2.80821 D38 0.07661 0.00021 0.00101 0.00073 0.00174 0.07835 D39 0.00037 0.00006 -0.00003 -0.00012 -0.00015 0.00022 D40 -3.12838 0.00006 -0.00007 -0.00018 -0.00025 -3.12862 D41 3.12757 -0.00006 -0.00020 -0.00004 -0.00024 3.12733 D42 -0.00118 -0.00007 -0.00024 -0.00009 -0.00034 -0.00152 D43 -1.90732 -0.00019 0.00017 -0.00006 0.00011 -1.90721 D44 -2.49640 0.00018 0.00035 -0.00015 0.00020 -2.49620 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005917 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-2.068502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154424 -1.205122 1.580992 2 6 0 0.418180 -1.943088 0.494832 3 6 0 0.981429 -1.253993 -0.545499 4 6 0 1.466464 0.137039 -0.367249 5 6 0 0.838546 0.908476 0.739284 6 6 0 -0.129617 0.164533 1.570527 7 1 0 -0.705944 -1.752813 2.347581 8 1 0 0.270832 -3.018585 0.452833 9 1 0 1.247953 -1.751485 -1.479409 10 1 0 -0.644122 0.735490 2.346104 11 6 0 1.127507 2.193369 0.997362 12 1 0 1.836806 2.773199 0.426120 13 6 0 2.432328 0.627027 -1.158022 14 1 0 2.881358 0.065633 -1.964955 15 1 0 0.682491 2.752496 1.806315 16 1 0 2.843068 1.621279 -1.055227 17 16 0 -1.651943 0.229007 -0.286999 18 8 0 -2.898514 -0.127378 0.301667 19 8 0 -0.812290 -0.479783 -1.228080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411330 1.369084 0.000000 4 C 2.867807 2.483750 1.483915 0.000000 5 C 2.482289 2.892730 2.519396 1.487889 0.000000 6 C 1.369920 2.428841 2.779246 2.510620 1.477077 7 H 1.091695 2.175439 3.386141 3.957423 3.471963 8 H 2.177667 1.086356 2.148348 3.472756 3.978211 9 H 3.410459 2.150085 1.091202 2.202537 3.487923 10 H 2.142703 3.424978 3.868052 3.489270 2.193194 11 C 3.678819 4.226815 3.779691 2.491095 1.342033 12 H 4.596276 4.925503 4.230129 2.777756 2.138173 13 C 4.189302 3.659811 2.453269 1.341008 2.493817 14 H 4.837822 4.019049 2.714037 2.135342 3.492330 15 H 4.051411 4.882454 4.655356 3.489930 2.136192 16 H 4.891130 4.581209 3.463050 2.138064 2.783247 17 S 2.790820 3.100752 3.033275 3.120795 2.778033 18 O 3.213757 3.786103 4.128064 4.423845 3.902579 19 O 2.974859 2.573663 2.069479 2.512811 2.919425 6 7 8 9 10 6 C 0.000000 7 H 2.147599 0.000000 8 H 3.397329 2.479181 0.000000 9 H 3.856286 4.296925 2.508758 0.000000 10 H 1.091891 2.489071 4.302871 4.939590 0.000000 11 C 2.454599 4.555983 5.309885 4.659483 2.661425 12 H 3.461448 5.535555 5.999812 4.944750 3.740802 13 C 3.771265 5.272726 4.534028 2.676444 4.664248 14 H 4.644931 5.896900 4.708815 2.491121 5.609184 15 H 2.722621 4.745369 5.941948 5.603711 2.473780 16 H 4.225346 5.963144 5.515341 3.754978 4.951179 17 S 2.402506 3.429801 3.845942 3.708583 2.864517 18 O 3.059740 3.411036 4.292632 4.796160 3.163312 19 O 2.951844 3.797007 3.231739 2.434131 3.778883 11 12 13 14 15 11 C 0.000000 12 H 1.079641 0.000000 13 C 2.966760 2.733168 0.000000 14 H 4.047046 3.760218 1.080709 0.000000 15 H 1.079382 1.799391 4.045595 5.126082 0.000000 16 H 2.735610 2.129290 1.080653 1.802527 3.759810 17 S 3.637807 4.376393 4.195041 4.836635 4.024865 18 O 4.698798 5.554466 5.578324 6.211421 4.835415 19 O 3.982606 4.509543 3.428918 3.805719 4.678627 16 17 18 19 16 H 0.000000 17 S 4.767989 0.000000 18 O 6.153433 1.423896 0.000000 19 O 4.219714 1.446732 2.610871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544951 0.459519 1.739531 2 6 0 0.066770 1.665716 1.132370 3 6 0 -0.762979 1.573180 0.047316 4 6 0 -1.565956 0.349759 -0.198597 5 6 0 -1.041014 -0.905299 0.403963 6 6 0 0.169199 -0.758663 1.238013 7 1 0 1.297696 0.536990 2.526406 8 1 0 0.479240 2.617522 1.455023 9 1 0 -0.992308 2.443707 -0.569378 10 1 0 0.600848 -1.679881 1.634576 11 6 0 -1.619846 -2.103557 0.230225 12 1 0 -2.511318 -2.257243 -0.359081 13 6 0 -2.704552 0.414047 -0.904124 14 1 0 -3.079136 1.326519 -1.345728 15 1 0 -1.248319 -3.014024 0.675290 16 1 0 -3.342674 -0.438142 -1.089554 17 16 0 1.414718 -0.369788 -0.779285 18 8 0 2.766950 -0.527513 -0.362069 19 8 0 0.688180 0.804131 -1.211827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5189675 0.9333075 0.8575694 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 346.6152232369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000856 -0.000023 0.000391 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434587442908E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0001 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 -0.000016384 0.000032634 -0.000008368 2 6 0.000025101 -0.000015031 0.000004379 3 6 0.008504050 -0.003769650 0.003230545 4 6 -0.000027364 -0.000008415 0.000080995 5 6 -0.000011980 0.000029846 0.000056477 6 6 0.003650911 -0.000163846 0.004358424 7 1 0.000010958 0.000005149 0.000003480 8 1 -0.000008629 0.000017089 0.000002986 9 1 -0.000005621 0.000045243 -0.000006909 10 1 -0.000016498 -0.000009439 0.000022217 11 6 0.000010592 0.000006079 -0.000018289 12 1 0.000001617 -0.000002875 0.000001910 13 6 -0.000023265 0.000003113 -0.000063867 14 1 0.000006959 -0.000003199 0.000009407 15 1 -0.000001701 -0.000004342 0.000000323 16 1 -0.000004864 0.000003903 -0.000000655 17 16 -0.003728014 0.000085469 -0.004345750 18 8 0.000077585 0.000058821 -0.000037496 19 8 -0.008443452 0.003689451 -0.003289812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504050 RMS 0.002126973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007423389 RMS 0.001041420 Search for a local minimum. Step number 12 out of a maximum of 106 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 5 6 7 8 9 10 11 12 DE= -4.24D-07 DEPred=-2.07D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 9.85D-03 DXMaxT set to 1.48D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00926 0.01431 0.01678 0.01897 Eigenvalues --- 0.02216 0.02273 0.02478 0.02761 0.02862 Eigenvalues --- 0.02874 0.03393 0.03431 0.03755 0.04494 Eigenvalues --- 0.06036 0.11426 0.13369 0.15640 0.15860 Eigenvalues --- 0.15953 0.16000 0.16003 0.16036 0.16253 Eigenvalues --- 0.17425 0.19245 0.20685 0.22444 0.24814 Eigenvalues --- 0.26948 0.31923 0.34376 0.34545 0.34727 Eigenvalues --- 0.34995 0.35320 0.35827 0.35899 0.35976 Eigenvalues --- 0.36127 0.36297 0.42492 0.48100 0.53911 Eigenvalues --- 0.58581 0.65370 0.83088 1.147121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.37101054D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45143 -2.15124 0.34800 0.50749 -0.15568 Iteration 1 RMS(Cart)= 0.00203555 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70714 0.00012 0.00000 0.00001 0.00001 2.70715 R2 2.58877 0.00014 0.00001 -0.00004 -0.00003 2.58874 R3 2.06301 -0.00001 -0.00005 0.00002 -0.00003 2.06297 R4 2.58719 -0.00006 -0.00008 0.00005 -0.00003 2.58716 R5 2.05292 -0.00002 -0.00008 0.00003 -0.00004 2.05287 R6 2.80419 -0.00039 0.00003 0.00006 0.00009 2.80429 R7 2.06207 -0.00002 0.00003 -0.00001 0.00002 2.06209 R8 3.91075 0.00742 0.00000 0.00000 0.00000 3.91075 R9 2.81170 -0.00003 -0.00001 0.00000 -0.00001 2.81169 R10 2.53414 0.00002 0.00002 0.00004 0.00006 2.53420 R11 4.74852 0.00237 -0.00102 -0.00060 -0.00162 4.74690 R12 2.79127 -0.00004 -0.00008 -0.00002 -0.00009 2.79118 R13 2.53608 0.00000 0.00000 -0.00002 -0.00003 2.53605 R14 2.06338 0.00002 0.00009 -0.00002 0.00007 2.06344 R15 4.54008 0.00545 0.00000 0.00000 0.00000 4.54008 R16 2.04023 0.00000 0.00002 -0.00001 0.00001 2.04023 R17 2.03974 0.00000 -0.00002 0.00001 -0.00001 2.03972 R18 2.04224 0.00000 0.00002 -0.00001 0.00001 2.04225 R19 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R20 2.69077 -0.00010 0.00015 -0.00007 0.00008 2.69086 R21 2.73393 0.00000 0.00009 0.00000 0.00010 2.73402 A1 2.09672 0.00015 0.00006 0.00001 0.00006 2.09678 A2 2.06678 -0.00006 0.00003 0.00000 0.00004 2.06682 A3 2.11309 -0.00009 -0.00008 0.00001 -0.00006 2.11303 A4 2.07293 -0.00010 -0.00009 0.00003 -0.00006 2.07287 A5 2.07726 0.00003 0.00003 -0.00004 -0.00002 2.07724 A6 2.12318 0.00007 -0.00002 0.00005 0.00003 2.12321 A7 2.11182 0.00004 0.00015 0.00003 0.00018 2.11201 A8 2.11923 0.00005 0.00013 0.00002 0.00015 2.11938 A9 1.65323 0.00082 0.00020 0.00008 0.00028 1.65351 A10 2.03795 0.00000 -0.00024 -0.00002 -0.00025 2.03770 A11 1.67094 0.00016 -0.00002 0.00000 -0.00002 1.67092 A12 2.02352 0.00041 0.00019 0.00000 0.00019 2.02371 A13 2.10262 -0.00077 -0.00020 0.00002 -0.00018 2.10244 A14 2.15683 0.00035 0.00003 -0.00002 0.00001 2.15684 A15 1.57013 -0.00023 0.00094 0.00027 0.00121 1.57134 A16 2.14224 -0.00098 -0.00220 -0.00052 -0.00272 2.13951 A17 2.01973 -0.00019 -0.00017 0.00005 -0.00012 2.01961 A18 2.15143 0.00008 0.00005 -0.00003 0.00002 2.15145 A19 2.11195 0.00011 0.00012 -0.00003 0.00010 2.11204 A20 2.11733 -0.00008 -0.00002 -0.00003 -0.00005 2.11728 A21 2.10464 -0.00004 -0.00012 -0.00006 -0.00017 2.10447 A22 2.03222 0.00010 0.00015 -0.00003 0.00012 2.03234 A23 2.15784 0.00000 0.00000 0.00000 0.00000 2.15784 A24 2.15472 -0.00001 0.00001 -0.00003 -0.00001 2.15471 A25 1.97057 0.00000 -0.00002 0.00003 0.00001 1.97058 A26 2.15287 0.00000 -0.00004 0.00002 -0.00002 2.15285 A27 2.15776 0.00000 -0.00003 0.00000 -0.00002 2.15774 A28 1.97255 0.00000 0.00006 -0.00002 0.00004 1.97260 A29 2.28419 0.00008 -0.00022 0.00014 -0.00007 2.28411 A30 2.06210 0.00013 -0.00030 -0.00004 -0.00034 2.06176 A31 1.75505 0.00045 -0.00051 0.00000 -0.00051 1.75454 D1 -0.00349 0.00002 -0.00020 -0.00012 -0.00031 -0.00380 D2 -2.99751 0.00005 0.00040 -0.00035 0.00006 -2.99745 D3 3.01629 0.00008 -0.00008 0.00011 0.00003 3.01632 D4 0.02228 0.00011 0.00052 -0.00012 0.00040 0.02268 D5 -0.36527 0.00011 -0.00032 -0.00003 -0.00035 -0.36562 D6 3.04183 0.00018 -0.00041 0.00050 0.00009 3.04193 D7 2.90142 0.00005 -0.00045 -0.00026 -0.00071 2.90071 D8 0.02534 0.00012 -0.00054 0.00027 -0.00027 0.02507 D9 0.40293 -0.00050 -0.00041 -0.00017 -0.00058 0.40235 D10 -2.92464 0.00001 -0.00015 0.00005 -0.00010 -2.92474 D11 -1.18501 0.00073 -0.00002 0.00011 0.00008 -1.18493 D12 -2.89029 -0.00053 -0.00103 0.00006 -0.00097 -2.89125 D13 0.06532 -0.00003 -0.00077 0.00028 -0.00049 0.06484 D14 1.80496 0.00069 -0.00064 0.00034 -0.00030 1.80466 D15 -0.42249 0.00073 0.00143 0.00059 0.00202 -0.42047 D16 2.69755 0.00006 0.00261 0.00068 0.00329 2.70084 D17 2.89676 0.00024 0.00114 0.00038 0.00152 2.89828 D18 -0.26638 -0.00043 0.00233 0.00047 0.00280 -0.26359 D19 0.93002 -0.00020 0.00046 -0.00017 0.00029 0.93032 D20 3.06422 0.00002 0.00062 -0.00014 0.00049 3.06471 D21 0.06156 -0.00059 -0.00183 -0.00068 -0.00251 0.05905 D22 -3.09382 -0.00070 -0.00179 -0.00083 -0.00261 -3.09643 D23 -3.05774 0.00012 -0.00305 -0.00078 -0.00383 -3.06157 D24 0.07007 0.00000 -0.00300 -0.00092 -0.00393 0.06614 D25 0.94875 0.00143 -0.00097 -0.00031 -0.00128 0.94747 D26 -2.20663 0.00131 -0.00093 -0.00045 -0.00138 -2.20801 D27 0.03052 0.00082 -0.00104 -0.00014 -0.00118 0.02935 D28 -3.10994 0.00082 -0.00079 -0.00016 -0.00095 -3.11089 D29 -3.13433 0.00010 0.00024 -0.00004 0.00020 -3.13413 D30 0.00839 0.00010 0.00048 -0.00006 0.00043 0.00882 D31 -1.12359 -0.00093 -0.00052 -0.00018 -0.00070 -1.12429 D32 2.01913 -0.00093 -0.00028 -0.00020 -0.00047 2.01866 D33 0.03141 0.00004 0.00075 0.00016 0.00091 0.03232 D34 -2.25634 0.00033 0.00114 0.00024 0.00138 -2.25496 D35 0.31994 0.00018 0.00135 0.00045 0.00179 0.32173 D36 -3.07668 0.00009 0.00139 -0.00006 0.00133 -3.07536 D37 -2.80821 0.00029 0.00130 0.00059 0.00189 -2.80632 D38 0.07835 0.00021 0.00135 0.00008 0.00143 0.07978 D39 0.00022 0.00006 -0.00033 0.00000 -0.00033 -0.00011 D40 -3.12862 0.00006 -0.00020 0.00010 -0.00011 -3.12873 D41 3.12733 -0.00007 -0.00029 -0.00015 -0.00044 3.12689 D42 -0.00152 -0.00006 -0.00016 -0.00005 -0.00022 -0.00173 D43 -1.90721 -0.00020 -0.00023 -0.00005 -0.00028 -1.90749 D44 -2.49620 0.00016 -0.00022 -0.00019 -0.00041 -2.49661 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006942 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-1.287589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155118 -1.204812 1.581240 2 6 0 0.418484 -1.943256 0.495923 3 6 0 0.982323 -1.254548 -0.544325 4 6 0 1.466275 0.137015 -0.366870 5 6 0 0.838832 0.908389 0.739967 6 6 0 -0.130349 0.164823 1.570273 7 1 0 -0.707056 -1.752163 2.347747 8 1 0 0.271129 -3.018741 0.454248 9 1 0 1.249826 -1.752329 -1.477811 10 1 0 -0.645585 0.735915 2.345315 11 6 0 1.129158 2.192750 0.999085 12 1 0 1.839560 2.772098 0.428719 13 6 0 2.429982 0.627953 -1.159734 14 1 0 2.878521 0.066621 -1.966988 15 1 0 0.684393 2.751811 1.808210 16 1 0 2.839395 1.622893 -1.058311 17 16 0 -1.650878 0.228738 -0.288743 18 8 0 -2.897995 -0.127091 0.299211 19 8 0 -0.810790 -0.480765 -1.228978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432561 0.000000 3 C 2.411280 1.369068 0.000000 4 C 2.867848 2.483909 1.483964 0.000000 5 C 2.482195 2.892771 2.519581 1.487881 0.000000 6 C 1.369903 2.428877 2.779241 2.510480 1.477028 7 H 1.091678 2.175456 3.386104 3.957463 3.471781 8 H 2.177644 1.086333 2.148330 3.472954 3.978224 9 H 3.410489 2.150165 1.091211 2.202422 3.488105 10 H 2.142613 3.424975 3.868080 3.489210 2.193258 11 C 3.678546 4.226674 3.779886 2.491089 1.342019 12 H 4.595961 4.925295 4.230313 2.777762 2.138164 13 C 4.189834 3.660388 2.453214 1.341038 2.493846 14 H 4.838330 4.019617 2.713859 2.135362 3.492351 15 H 4.051070 4.882260 4.655545 3.489910 2.136165 16 H 4.891856 4.581907 3.463029 2.138079 2.783267 17 S 2.790914 3.100889 3.033019 3.119480 2.778277 18 O 3.213791 3.786315 4.127902 4.422699 3.902609 19 O 2.975143 2.573961 2.069479 2.511953 2.920230 6 7 8 9 10 6 C 0.000000 7 H 2.147531 0.000000 8 H 3.397319 2.479194 0.000000 9 H 3.856317 4.297009 2.508885 0.000000 10 H 1.091927 2.488839 4.302783 4.939660 0.000000 11 C 2.454609 4.555536 5.309680 4.659745 2.661656 12 H 3.461441 5.535057 5.999537 4.945006 3.741032 13 C 3.771303 5.273365 4.534750 2.675758 4.664348 14 H 4.644908 5.897566 4.709601 2.490085 5.609210 15 H 2.722669 4.744788 5.941656 5.604010 2.474098 16 H 4.225495 5.964021 5.516212 3.754309 4.951412 17 S 2.402506 3.430139 3.846071 3.708449 2.864630 18 O 3.059522 3.411389 4.292903 4.796209 3.163017 19 O 2.952218 3.797391 3.231891 2.434119 3.779308 11 12 13 14 15 11 C 0.000000 12 H 1.079644 0.000000 13 C 2.966687 2.732973 0.000000 14 H 4.047009 3.760114 1.080712 0.000000 15 H 1.079374 1.799393 4.045559 5.126067 0.000000 16 H 2.735420 2.128755 1.080654 1.802556 3.759712 17 S 3.639292 4.377966 4.191827 4.833036 4.026984 18 O 4.699941 5.555763 5.575477 6.208165 4.837216 19 O 3.984387 4.511477 3.425879 3.802013 4.680772 16 17 18 19 16 H 0.000000 17 S 4.764289 0.000000 18 O 6.150037 1.423940 0.000000 19 O 4.216438 1.446783 2.610914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545692 0.456228 1.740462 2 6 0 0.067914 1.663805 1.135715 3 6 0 -0.762031 1.573637 0.050631 4 6 0 -1.565088 0.350779 -0.198106 5 6 0 -1.041740 -0.905378 0.403531 6 6 0 0.169111 -0.760852 1.236935 7 1 0 1.298558 0.531817 2.527379 8 1 0 0.481081 2.614757 1.459907 9 1 0 -0.991296 2.445353 -0.564422 10 1 0 0.600512 -1.682929 1.631864 11 6 0 -1.622537 -2.102643 0.229613 12 1 0 -2.514790 -2.254630 -0.358958 13 6 0 -2.701810 0.416376 -0.906585 14 1 0 -3.075109 1.329642 -1.347641 15 1 0 -1.252079 -3.013893 0.673949 16 1 0 -3.339603 -0.435411 -1.094979 17 16 0 1.413822 -0.369144 -0.780314 18 8 0 2.766104 -0.528758 -0.363826 19 8 0 0.688210 0.806245 -1.210581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5181927 0.9334406 0.8579758 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 346.6189176244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000695 -0.000003 0.000337 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434554255304E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0001 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 0.000002337 0.000006283 -0.000005301 2 6 -0.000000006 0.000009241 -0.000009315 3 6 0.008522108 -0.003724497 0.003246251 4 6 -0.000022261 -0.000006773 0.000007766 5 6 -0.000003875 0.000006641 0.000021644 6 6 0.003631126 -0.000149442 0.004404005 7 1 -0.000006823 -0.000004909 -0.000001391 8 1 0.000007087 0.000002726 0.000009871 9 1 -0.000011899 0.000027162 0.000004136 10 1 -0.000009630 -0.000002602 0.000004195 11 6 0.000017984 0.000012133 -0.000006053 12 1 -0.000002765 -0.000001428 -0.000000492 13 6 -0.000006264 -0.000006974 -0.000016054 14 1 0.000001649 0.000002826 0.000006331 15 1 -0.000005592 -0.000000613 0.000002296 16 1 -0.000003037 0.000002053 -0.000002971 17 16 -0.003746230 0.000060309 -0.004350433 18 8 0.000109936 0.000066891 -0.000055364 19 8 -0.008473846 0.003700973 -0.003259122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522108 RMS 0.002130610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007426084 RMS 0.001041293 Search for a local minimum. Step number 13 out of a maximum of 106 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 5 6 7 8 9 10 11 12 13 DE= -3.32D-07 DEPred=-1.29D-07 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.02D-02 DXMaxT set to 1.48D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00969 0.01435 0.01671 0.01925 Eigenvalues --- 0.02202 0.02281 0.02449 0.02765 0.02861 Eigenvalues --- 0.02875 0.03410 0.03446 0.03757 0.04226 Eigenvalues --- 0.05685 0.10276 0.13648 0.15411 0.15811 Eigenvalues --- 0.15955 0.15998 0.16004 0.16037 0.16246 Eigenvalues --- 0.17408 0.19664 0.20716 0.22479 0.23922 Eigenvalues --- 0.25097 0.30604 0.34262 0.34520 0.34652 Eigenvalues --- 0.34976 0.35400 0.35482 0.35887 0.35973 Eigenvalues --- 0.36093 0.36156 0.42510 0.48199 0.54066 Eigenvalues --- 0.58691 0.65715 0.82497 1.149641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.33617146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61048 -0.68413 -0.27501 0.44966 -0.10099 Iteration 1 RMS(Cart)= 0.00104679 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70715 0.00011 0.00004 -0.00005 -0.00001 2.70714 R2 2.58874 0.00016 0.00000 -0.00002 -0.00001 2.58873 R3 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R4 2.58716 -0.00006 0.00000 -0.00005 -0.00005 2.58711 R5 2.05287 0.00000 -0.00003 0.00000 -0.00003 2.05285 R6 2.80429 -0.00041 0.00010 -0.00005 0.00005 2.80433 R7 2.06209 -0.00002 -0.00003 -0.00002 -0.00005 2.06204 R8 3.91075 0.00743 0.00000 0.00000 0.00000 3.91075 R9 2.81169 -0.00003 0.00002 -0.00001 0.00002 2.81170 R10 2.53420 0.00000 0.00004 -0.00002 0.00002 2.53421 R11 4.74690 0.00239 -0.00081 -0.00035 -0.00117 4.74573 R12 2.79118 -0.00002 -0.00006 0.00001 -0.00005 2.79113 R13 2.53605 0.00001 -0.00003 0.00005 0.00002 2.53607 R14 2.06344 0.00001 0.00005 -0.00001 0.00004 2.06348 R15 4.54008 0.00544 0.00000 0.00000 0.00000 4.54008 R16 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R17 2.03972 0.00000 0.00000 0.00001 0.00001 2.03973 R18 2.04225 -0.00001 -0.00001 -0.00001 -0.00002 2.04224 R19 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R20 2.69086 -0.00014 -0.00004 -0.00008 -0.00012 2.69074 R21 2.73402 -0.00002 0.00006 -0.00003 0.00003 2.73406 A1 2.09678 0.00014 0.00006 -0.00003 0.00004 2.09682 A2 2.06682 -0.00006 0.00000 -0.00003 -0.00003 2.06679 A3 2.11303 -0.00008 -0.00004 0.00003 -0.00001 2.11301 A4 2.07287 -0.00009 -0.00004 0.00002 -0.00002 2.07285 A5 2.07724 0.00002 -0.00003 -0.00001 -0.00004 2.07721 A6 2.12321 0.00006 0.00005 0.00000 0.00004 2.12325 A7 2.11201 0.00005 0.00002 0.00006 0.00008 2.11209 A8 2.11938 0.00003 0.00022 -0.00005 0.00016 2.11954 A9 1.65351 0.00080 0.00015 0.00006 0.00021 1.65372 A10 2.03770 0.00000 -0.00018 0.00001 -0.00018 2.03752 A11 1.67092 0.00017 -0.00012 0.00003 -0.00009 1.67082 A12 2.02371 0.00039 0.00013 0.00000 0.00013 2.02384 A13 2.10244 -0.00074 -0.00011 -0.00001 -0.00011 2.10233 A14 2.15684 0.00034 -0.00002 0.00001 0.00000 2.15684 A15 1.57134 -0.00025 0.00045 0.00015 0.00061 1.57194 A16 2.13951 -0.00095 -0.00109 -0.00031 -0.00140 2.13812 A17 2.01961 -0.00018 -0.00008 -0.00001 -0.00010 2.01952 A18 2.15145 0.00008 -0.00002 0.00003 0.00001 2.15145 A19 2.11204 0.00009 0.00010 -0.00002 0.00009 2.11213 A20 2.11728 -0.00009 -0.00001 0.00000 -0.00001 2.11727 A21 2.10447 -0.00002 -0.00014 0.00006 -0.00008 2.10439 A22 2.03234 0.00009 0.00010 0.00000 0.00011 2.03245 A23 2.15784 0.00000 0.00000 0.00001 0.00001 2.15785 A24 2.15471 0.00000 -0.00003 -0.00001 -0.00004 2.15467 A25 1.97058 0.00000 0.00003 0.00000 0.00003 1.97060 A26 2.15285 0.00000 0.00001 0.00000 0.00001 2.15286 A27 2.15774 0.00000 -0.00002 0.00001 -0.00001 2.15772 A28 1.97260 0.00000 0.00002 -0.00001 0.00001 1.97260 A29 2.28411 0.00008 0.00018 0.00017 0.00035 2.28446 A30 2.06176 0.00014 -0.00009 0.00002 -0.00007 2.06169 A31 1.75454 0.00047 -0.00016 0.00005 -0.00010 1.75444 D1 -0.00380 0.00003 -0.00013 -0.00015 -0.00028 -0.00409 D2 -2.99745 0.00005 0.00003 -0.00023 -0.00020 -2.99765 D3 3.01632 0.00008 0.00008 -0.00040 -0.00032 3.01601 D4 0.02268 0.00010 0.00024 -0.00047 -0.00023 0.02245 D5 -0.36562 0.00012 -0.00009 0.00001 -0.00008 -0.36570 D6 3.04193 0.00018 0.00006 -0.00026 -0.00020 3.04173 D7 2.90071 0.00006 -0.00032 0.00027 -0.00005 2.90066 D8 0.02507 0.00012 -0.00016 -0.00001 -0.00016 0.02490 D9 0.40235 -0.00050 -0.00025 -0.00001 -0.00025 0.40209 D10 -2.92474 0.00001 0.00011 0.00006 0.00017 -2.92458 D11 -1.18493 0.00072 0.00010 0.00012 0.00022 -1.18471 D12 -2.89125 -0.00052 -0.00041 0.00006 -0.00035 -2.89160 D13 0.06484 -0.00002 -0.00006 0.00013 0.00007 0.06491 D14 1.80466 0.00070 -0.00007 0.00019 0.00012 1.80478 D15 -0.42047 0.00073 0.00076 0.00032 0.00108 -0.41940 D16 2.70084 0.00004 0.00128 0.00037 0.00166 2.70250 D17 2.89828 0.00024 0.00037 0.00026 0.00064 2.89892 D18 -0.26359 -0.00044 0.00090 0.00032 0.00122 -0.26236 D19 0.93032 -0.00019 0.00000 -0.00008 -0.00008 0.93024 D20 3.06471 0.00000 0.00022 -0.00012 0.00011 3.06482 D21 0.05905 -0.00059 -0.00090 -0.00044 -0.00134 0.05770 D22 -3.09643 -0.00070 -0.00086 -0.00043 -0.00128 -3.09771 D23 -3.06157 0.00013 -0.00145 -0.00050 -0.00194 -3.06351 D24 0.06614 0.00002 -0.00140 -0.00048 -0.00188 0.06426 D25 0.94747 0.00142 -0.00039 -0.00022 -0.00061 0.94686 D26 -2.20801 0.00131 -0.00035 -0.00020 -0.00056 -2.20856 D27 0.02935 0.00083 -0.00053 -0.00008 -0.00061 0.02873 D28 -3.11089 0.00083 -0.00042 -0.00013 -0.00055 -3.11144 D29 -3.13413 0.00010 0.00004 -0.00002 0.00002 -3.13411 D30 0.00882 0.00009 0.00015 -0.00007 0.00008 0.00890 D31 -1.12429 -0.00093 -0.00039 -0.00009 -0.00048 -1.12476 D32 2.01866 -0.00094 -0.00027 -0.00014 -0.00041 2.01825 D33 0.03232 0.00004 0.00027 0.00010 0.00037 0.03269 D34 -2.25496 0.00034 0.00051 0.00013 0.00064 -2.25432 D35 0.32173 0.00017 0.00061 0.00030 0.00091 0.32264 D36 -3.07536 0.00010 0.00043 0.00057 0.00099 -3.07436 D37 -2.80632 0.00029 0.00057 0.00028 0.00085 -2.80547 D38 0.07978 0.00021 0.00039 0.00055 0.00094 0.08072 D39 -0.00011 0.00006 -0.00012 0.00000 -0.00012 -0.00023 D40 -3.12873 0.00006 -0.00015 -0.00005 -0.00021 -3.12894 D41 3.12689 -0.00006 -0.00008 0.00002 -0.00006 3.12683 D42 -0.00173 -0.00006 -0.00011 -0.00004 -0.00015 -0.00188 D43 -1.90749 -0.00020 -0.00028 -0.00013 -0.00041 -1.90790 D44 -2.49661 0.00016 -0.00039 -0.00021 -0.00060 -2.49722 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003707 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-6.579321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155398 -1.204738 1.581377 2 6 0 0.418760 -1.943399 0.496511 3 6 0 0.982837 -1.254892 -0.543702 4 6 0 1.466183 0.136962 -0.366667 5 6 0 0.839038 0.908302 0.740374 6 6 0 -0.130629 0.164890 1.570202 7 1 0 -0.707766 -1.751955 2.347671 8 1 0 0.271548 -3.018900 0.455105 9 1 0 1.250710 -1.752692 -1.477043 10 1 0 -0.646464 0.736046 2.344828 11 6 0 1.130010 2.192435 0.999955 12 1 0 1.840843 2.771584 0.429927 13 6 0 2.428764 0.628384 -1.160613 14 1 0 2.877075 0.067092 -1.968010 15 1 0 0.685298 2.751479 1.809128 16 1 0 2.837433 1.623708 -1.059950 17 16 0 -1.650339 0.228569 -0.289492 18 8 0 -2.897882 -0.126458 0.297888 19 8 0 -0.809914 -0.481118 -1.229311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411235 1.369039 0.000000 4 C 2.867849 2.483962 1.483988 0.000000 5 C 2.482162 2.892802 2.519710 1.487890 0.000000 6 C 1.369897 2.428893 2.779240 2.510388 1.477001 7 H 1.091679 2.175432 3.386037 3.957485 3.471739 8 H 2.177603 1.086319 2.148318 3.473028 3.978233 9 H 3.410472 2.150214 1.091185 2.202306 3.488165 10 H 2.142579 3.424967 3.868082 3.489181 2.193322 11 C 3.678466 4.226636 3.780026 2.491112 1.342030 12 H 4.595862 4.925222 4.230441 2.777799 2.138178 13 C 4.190076 3.660634 2.453163 1.341048 2.493859 14 H 4.838553 4.019857 2.713749 2.135369 3.492359 15 H 4.050962 4.882200 4.655678 3.489923 2.136158 16 H 4.892214 4.582227 3.463001 2.138080 2.783263 17 S 2.790944 3.101034 3.032968 3.118823 2.778428 18 O 3.214226 3.786930 4.128149 4.422226 3.902703 19 O 2.975228 2.574173 2.069479 2.511333 2.920478 6 7 8 9 10 6 C 0.000000 7 H 2.147519 0.000000 8 H 3.397308 2.479115 0.000000 9 H 3.856282 4.296983 2.509031 0.000000 10 H 1.091948 2.488757 4.302722 4.939613 0.000000 11 C 2.454655 4.555433 5.309598 4.659840 2.661882 12 H 3.461471 5.534938 5.999418 4.945084 3.741250 13 C 3.771295 5.273697 4.535064 2.675343 4.664412 14 H 4.644867 5.897891 4.709947 2.489523 5.609225 15 H 2.722731 4.744635 5.941535 5.604120 2.474376 16 H 4.225547 5.964513 5.516609 3.753896 4.951566 17 S 2.402506 3.430094 3.846313 3.708336 2.864427 18 O 3.059633 3.411811 4.293742 4.796439 3.162714 19 O 2.952292 3.797402 3.232206 2.434018 3.779243 11 12 13 14 15 11 C 0.000000 12 H 1.079642 0.000000 13 C 2.966660 2.732906 0.000000 14 H 4.046991 3.760074 1.080704 0.000000 15 H 1.079379 1.799411 4.045561 5.126070 0.000000 16 H 2.735316 2.128508 1.080655 1.802553 3.759676 17 S 3.640026 4.378680 4.190201 4.831250 4.027962 18 O 4.700434 5.556221 5.574062 6.206600 4.837928 19 O 3.985075 4.512167 3.424142 3.800013 4.681608 16 17 18 19 16 H 0.000000 17 S 4.762365 0.000000 18 O 6.148223 1.423876 0.000000 19 O 4.214513 1.446800 2.611078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545929 0.455171 1.740860 2 6 0 0.068153 1.663211 1.137054 3 6 0 -0.761790 1.573860 0.051938 4 6 0 -1.564662 0.351094 -0.197987 5 6 0 -1.042016 -0.905409 0.403557 6 6 0 0.169097 -0.761539 1.236646 7 1 0 1.299028 0.530164 2.527614 8 1 0 0.481408 2.613873 1.461938 9 1 0 -0.991045 2.445885 -0.562635 10 1 0 0.600697 -1.683879 1.630807 11 6 0 -1.623609 -2.102314 0.229741 12 1 0 -2.516121 -2.253728 -0.358583 13 6 0 -2.700396 0.417024 -0.908036 14 1 0 -3.073178 1.330524 -1.349028 15 1 0 -1.253516 -3.013812 0.673882 16 1 0 -3.337846 -0.434710 -1.097830 17 16 0 1.413485 -0.368805 -0.780603 18 8 0 2.765789 -0.529496 -0.364821 19 8 0 0.688032 0.806994 -1.210074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5177652 0.9335060 0.8581699 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 346.6205578146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 0.000009 0.000115 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434542609929E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 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 -0.000003241 0.000005417 0.000002246 2 6 -0.000008370 0.000000445 -0.000006246 3 6 0.008528457 -0.003677188 0.003246805 4 6 -0.000011927 -0.000000705 -0.000013976 5 6 0.000005383 0.000009061 0.000001131 6 6 0.003604833 -0.000145362 0.004427747 7 1 -0.000005858 -0.000005068 0.000000770 8 1 0.000011049 -0.000005970 0.000007959 9 1 -0.000007279 0.000003472 0.000002337 10 1 0.000005848 0.000000233 0.000000381 11 6 0.000001711 -0.000005454 -0.000005319 12 1 -0.000001215 -0.000003010 0.000001225 13 6 0.000004818 -0.000001951 0.000004129 14 1 -0.000000088 0.000003098 0.000001122 15 1 -0.000000602 -0.000002048 0.000003162 16 1 -0.000000259 0.000000381 -0.000002296 17 16 -0.003690688 0.000075498 -0.004394927 18 8 0.000080215 0.000045627 -0.000040280 19 8 -0.008512787 0.003703526 -0.003235970 ------------------------------------------------------------------- Cartesian Forces: Max 0.008528457 RMS 0.002131747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007427234 RMS 0.001041391 Search for a local minimum. Step number 14 out of a maximum of 106 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 5 6 7 8 9 10 11 12 13 14 DE= -1.16D-07 DEPred=-6.58D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.25D-03 DXMaxT set to 1.48D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.01007 0.01615 0.01727 0.01987 Eigenvalues --- 0.02162 0.02295 0.02382 0.02743 0.02860 Eigenvalues --- 0.02878 0.03249 0.03435 0.03540 0.03943 Eigenvalues --- 0.05333 0.10510 0.13372 0.15176 0.15787 Eigenvalues --- 0.15946 0.15994 0.16006 0.16038 0.16141 Eigenvalues --- 0.16967 0.18277 0.20444 0.21621 0.22851 Eigenvalues --- 0.25166 0.30767 0.34249 0.34545 0.34662 Eigenvalues --- 0.34969 0.35233 0.35528 0.35886 0.35973 Eigenvalues --- 0.36024 0.36149 0.42696 0.48243 0.54177 Eigenvalues --- 0.58872 0.66054 0.83297 1.024291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.31352246D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56995 -0.38030 -0.77795 0.86151 -0.27321 Iteration 1 RMS(Cart)= 0.00043134 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70714 0.00012 -0.00002 0.00005 0.00003 2.70716 R2 2.58873 0.00016 -0.00003 0.00003 0.00000 2.58873 R3 2.06297 0.00001 0.00002 0.00000 0.00002 2.06299 R4 2.58711 -0.00004 -0.00003 0.00003 0.00000 2.58711 R5 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R6 2.80433 -0.00042 0.00002 -0.00001 0.00001 2.80435 R7 2.06204 -0.00001 -0.00006 0.00003 -0.00004 2.06201 R8 3.91075 0.00743 0.00000 0.00000 0.00000 3.91075 R9 2.81170 -0.00003 0.00001 0.00002 0.00002 2.81173 R10 2.53421 0.00000 0.00000 0.00001 0.00001 2.53422 R11 4.74573 0.00240 -0.00059 -0.00002 -0.00061 4.74512 R12 2.79113 -0.00001 -0.00004 0.00004 0.00000 2.79113 R13 2.53607 -0.00001 0.00001 -0.00002 -0.00002 2.53605 R14 2.06348 0.00000 0.00000 0.00000 0.00001 2.06349 R15 4.54008 0.00545 0.00000 0.00000 0.00000 4.54008 R16 2.04023 0.00000 -0.00001 0.00000 -0.00001 2.04022 R17 2.03973 0.00000 0.00001 0.00000 0.00001 2.03974 R18 2.04224 0.00000 -0.00002 0.00001 -0.00002 2.04222 R19 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R20 2.69074 -0.00010 -0.00014 -0.00006 -0.00020 2.69054 R21 2.73406 -0.00006 0.00001 -0.00007 -0.00005 2.73400 A1 2.09682 0.00013 0.00003 -0.00001 0.00001 2.09683 A2 2.06679 -0.00005 -0.00004 0.00001 -0.00003 2.06676 A3 2.11301 -0.00007 0.00001 0.00001 0.00002 2.11304 A4 2.07285 -0.00008 0.00001 0.00000 0.00001 2.07286 A5 2.07721 0.00002 -0.00005 0.00002 -0.00003 2.07718 A6 2.12325 0.00006 0.00005 -0.00002 0.00004 2.12329 A7 2.11209 0.00005 -0.00002 0.00003 0.00002 2.11211 A8 2.11954 0.00001 0.00014 -0.00007 0.00007 2.11961 A9 1.65372 0.00079 0.00009 0.00002 0.00011 1.65383 A10 2.03752 0.00001 -0.00008 0.00004 -0.00005 2.03747 A11 1.67082 0.00018 -0.00007 0.00000 -0.00007 1.67076 A12 2.02384 0.00038 0.00006 -0.00003 0.00003 2.02387 A13 2.10233 -0.00073 -0.00003 0.00001 -0.00002 2.10231 A14 2.15684 0.00034 -0.00003 0.00001 -0.00002 2.15682 A15 1.57194 -0.00026 0.00012 0.00008 0.00020 1.57215 A16 2.13812 -0.00094 -0.00030 -0.00011 -0.00041 2.13771 A17 2.01952 -0.00016 -0.00003 0.00004 0.00001 2.01952 A18 2.15145 0.00008 -0.00002 0.00000 -0.00001 2.15144 A19 2.11213 0.00007 0.00005 -0.00004 0.00001 2.11214 A20 2.11727 -0.00009 0.00000 -0.00002 -0.00002 2.11725 A21 2.10439 -0.00001 -0.00005 0.00004 -0.00001 2.10438 A22 2.03245 0.00008 0.00005 -0.00003 0.00001 2.03246 A23 2.15785 0.00000 0.00001 -0.00001 0.00000 2.15785 A24 2.15467 0.00000 -0.00004 0.00000 -0.00004 2.15463 A25 1.97060 0.00000 0.00003 0.00000 0.00003 1.97064 A26 2.15286 0.00000 0.00002 0.00000 0.00002 2.15288 A27 2.15772 0.00000 -0.00001 0.00001 0.00000 2.15773 A28 1.97260 0.00000 -0.00001 -0.00001 -0.00002 1.97258 A29 2.28446 0.00005 0.00034 0.00015 0.00049 2.28495 A30 2.06169 0.00014 0.00007 -0.00004 0.00003 2.06172 A31 1.75444 0.00047 0.00013 -0.00009 0.00004 1.75448 D1 -0.00409 0.00003 -0.00012 -0.00012 -0.00024 -0.00432 D2 -2.99765 0.00005 -0.00028 -0.00013 -0.00041 -2.99806 D3 3.01601 0.00009 -0.00014 -0.00001 -0.00015 3.01586 D4 0.02245 0.00010 -0.00030 -0.00002 -0.00033 0.02212 D5 -0.36570 0.00012 0.00003 0.00005 0.00008 -0.36562 D6 3.04173 0.00019 0.00006 0.00013 0.00019 3.04192 D7 2.90066 0.00006 0.00006 -0.00007 0.00000 2.90066 D8 0.02490 0.00013 0.00009 0.00002 0.00010 0.02500 D9 0.40209 -0.00049 -0.00007 0.00004 -0.00002 0.40207 D10 -2.92458 0.00000 0.00018 0.00004 0.00022 -2.92436 D11 -1.18471 0.00072 0.00018 0.00004 0.00022 -1.18449 D12 -2.89160 -0.00052 0.00009 0.00006 0.00015 -2.89145 D13 0.06491 -0.00002 0.00034 0.00006 0.00039 0.06531 D14 1.80478 0.00070 0.00034 0.00006 0.00040 1.80518 D15 -0.41940 0.00073 0.00030 0.00013 0.00043 -0.41897 D16 2.70250 0.00004 0.00035 0.00013 0.00048 2.70298 D17 2.89892 0.00025 0.00004 0.00014 0.00018 2.89910 D18 -0.26236 -0.00044 0.00009 0.00014 0.00023 -0.26213 D19 0.93024 -0.00018 -0.00027 0.00014 -0.00013 0.93010 D20 3.06482 -0.00001 -0.00013 0.00007 -0.00006 3.06476 D21 0.05770 -0.00058 -0.00035 -0.00020 -0.00055 0.05716 D22 -3.09771 -0.00070 -0.00037 -0.00023 -0.00060 -3.09831 D23 -3.06351 0.00014 -0.00040 -0.00020 -0.00060 -3.06411 D24 0.06426 0.00002 -0.00043 -0.00023 -0.00065 0.06360 D25 0.94686 0.00142 -0.00009 -0.00013 -0.00022 0.94663 D26 -2.20856 0.00130 -0.00012 -0.00016 -0.00028 -2.20884 D27 0.02873 0.00084 -0.00011 -0.00003 -0.00014 0.02859 D28 -3.11144 0.00084 -0.00014 -0.00004 -0.00018 -3.11161 D29 -3.13411 0.00010 -0.00005 -0.00003 -0.00009 -3.13420 D30 0.00890 0.00009 -0.00008 -0.00004 -0.00012 0.00878 D31 -1.12476 -0.00093 -0.00020 -0.00001 -0.00021 -1.12497 D32 2.01825 -0.00094 -0.00023 -0.00002 -0.00024 2.01801 D33 0.03269 0.00005 -0.00002 0.00016 0.00013 0.03282 D34 -2.25432 0.00034 0.00008 0.00014 0.00021 -2.25411 D35 0.32264 0.00017 0.00020 0.00012 0.00032 0.32296 D36 -3.07436 0.00010 0.00016 0.00006 0.00022 -3.07415 D37 -2.80547 0.00029 0.00023 0.00015 0.00037 -2.80509 D38 0.08072 0.00021 0.00019 0.00008 0.00027 0.08099 D39 -0.00023 0.00006 -0.00007 0.00006 -0.00001 -0.00024 D40 -3.12894 0.00007 0.00006 -0.00002 0.00005 -3.12889 D41 3.12683 -0.00006 -0.00010 0.00003 -0.00007 3.12676 D42 -0.00188 -0.00006 0.00003 -0.00004 -0.00001 -0.00189 D43 -1.90790 -0.00020 -0.00021 -0.00022 -0.00044 -1.90834 D44 -2.49722 0.00017 -0.00038 -0.00019 -0.00056 -2.49778 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001465 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.473173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4326 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3699 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.369 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.484 -DE/DX = -0.0004 ! ! R7 R(3,9) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,19) 2.0695 -DE/DX = 0.0074 ! ! R9 R(4,5) 1.4879 -DE/DX = 0.0 ! ! R10 R(4,13) 1.341 -DE/DX = 0.0 ! ! R11 R(4,19) 2.5113 -DE/DX = 0.0024 ! ! R12 R(5,6) 1.477 -DE/DX = 0.0 ! ! R13 R(5,11) 1.342 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0919 -DE/DX = 0.0 ! ! R15 R(6,17) 2.4025 -DE/DX = 0.0054 ! ! R16 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0794 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0807 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4239 -DE/DX = -0.0001 ! ! R21 R(17,19) 1.4468 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.139 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 118.4184 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 121.0668 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.7654 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.0152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6534 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 121.0138 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 121.441 -DE/DX = 0.0 ! ! A9 A(2,3,19) 94.7513 -DE/DX = 0.0008 ! ! A10 A(4,3,9) 116.7411 -DE/DX = 0.0 ! ! A11 A(9,3,19) 95.7312 -DE/DX = 0.0002 ! ! A12 A(3,4,5) 115.9574 -DE/DX = 0.0004 ! ! A13 A(3,4,13) 120.4545 -DE/DX = -0.0007 ! ! A14 A(5,4,13) 123.5778 -DE/DX = 0.0003 ! ! A15 A(5,4,19) 90.0658 -DE/DX = -0.0003 ! ! A16 A(13,4,19) 122.505 -DE/DX = -0.0009 ! ! A17 A(4,5,6) 115.7097 -DE/DX = -0.0002 ! ! A18 A(4,5,11) 123.2693 -DE/DX = 0.0001 ! ! A19 A(6,5,11) 121.0162 -DE/DX = 0.0001 ! ! A20 A(1,6,5) 121.3108 -DE/DX = -0.0001 ! ! A21 A(1,6,10) 120.5726 -DE/DX = 0.0 ! ! A22 A(5,6,10) 116.4507 -DE/DX = 0.0001 ! ! A23 A(5,11,12) 123.6357 -DE/DX = 0.0 ! ! A24 A(5,11,15) 123.4536 -DE/DX = 0.0 ! ! A25 A(12,11,15) 112.9072 -DE/DX = 0.0 ! ! A26 A(4,13,14) 123.3496 -DE/DX = 0.0 ! ! A27 A(4,13,16) 123.6285 -DE/DX = 0.0 ! ! A28 A(14,13,16) 113.0218 -DE/DX = 0.0 ! ! A29 A(18,17,19) 130.8901 -DE/DX = 0.0 ! ! A30 A(3,19,17) 118.1259 -DE/DX = 0.0001 ! ! A31 A(4,19,17) 100.5222 -DE/DX = 0.0005 ! ! D1 D(6,1,2,3) -0.2341 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.7527 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 172.8046 -DE/DX = 0.0001 ! ! D4 D(7,1,2,8) 1.2861 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -20.953 -DE/DX = 0.0001 ! ! D6 D(2,1,6,10) 174.2782 -DE/DX = 0.0002 ! ! D7 D(7,1,6,5) 166.1956 -DE/DX = 0.0001 ! ! D8 D(7,1,6,10) 1.4268 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 23.0383 -DE/DX = -0.0005 ! ! D10 D(1,2,3,9) -167.5659 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -67.8788 -DE/DX = 0.0007 ! ! D12 D(8,2,3,4) -165.6766 -DE/DX = -0.0005 ! ! D13 D(8,2,3,9) 3.7192 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 103.4063 -DE/DX = 0.0007 ! ! D15 D(2,3,4,5) -24.0296 -DE/DX = 0.0007 ! ! D16 D(2,3,4,13) 154.8421 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 166.096 -DE/DX = 0.0003 ! ! D18 D(9,3,4,13) -15.0323 -DE/DX = -0.0004 ! ! D19 D(2,3,19,17) 53.2986 -DE/DX = -0.0002 ! ! D20 D(9,3,19,17) 175.6012 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.3062 -DE/DX = -0.0006 ! ! D22 D(3,4,5,11) -177.4858 -DE/DX = -0.0007 ! ! D23 D(13,4,5,6) -175.5263 -DE/DX = 0.0001 ! ! D24 D(13,4,5,11) 3.6816 -DE/DX = 0.0 ! ! D25 D(19,4,5,6) 54.2508 -DE/DX = 0.0014 ! ! D26 D(19,4,5,11) -126.5413 -DE/DX = 0.0013 ! ! D27 D(3,4,13,14) 1.6463 -DE/DX = 0.0008 ! ! D28 D(3,4,13,16) -178.2723 -DE/DX = 0.0008 ! ! D29 D(5,4,13,14) -179.5714 -DE/DX = 0.0001 ! ! D30 D(5,4,13,16) 0.51 -DE/DX = 0.0001 ! ! D31 D(19,4,13,14) -64.4443 -DE/DX = -0.0009 ! ! D32 D(19,4,13,16) 115.6371 -DE/DX = -0.0009 ! ! D33 D(5,4,19,17) 1.8729 -DE/DX = 0.0 ! ! D34 D(13,4,19,17) -129.1633 -DE/DX = 0.0003 ! ! D35 D(4,5,6,1) 18.4858 -DE/DX = 0.0002 ! ! D36 D(4,5,6,10) -176.148 -DE/DX = 0.0001 ! ! D37 D(11,5,6,1) -160.7415 -DE/DX = 0.0003 ! ! D38 D(11,5,6,10) 4.6247 -DE/DX = 0.0002 ! ! D39 D(4,5,11,12) -0.0132 -DE/DX = 0.0001 ! ! D40 D(4,5,11,15) -179.275 -DE/DX = 0.0001 ! ! D41 D(6,5,11,12) 179.1541 -DE/DX = -0.0001 ! ! D42 D(6,5,11,15) -0.1077 -DE/DX = -0.0001 ! ! D43 D(18,17,19,3) -109.3149 -DE/DX = -0.0002 ! ! D44 D(18,17,19,4) -143.0799 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155398 -1.204738 1.581377 2 6 0 0.418760 -1.943399 0.496511 3 6 0 0.982837 -1.254892 -0.543702 4 6 0 1.466183 0.136962 -0.366667 5 6 0 0.839038 0.908302 0.740374 6 6 0 -0.130629 0.164890 1.570202 7 1 0 -0.707766 -1.751955 2.347671 8 1 0 0.271548 -3.018900 0.455105 9 1 0 1.250710 -1.752692 -1.477043 10 1 0 -0.646464 0.736046 2.344828 11 6 0 1.130010 2.192435 0.999955 12 1 0 1.840843 2.771584 0.429927 13 6 0 2.428764 0.628384 -1.160613 14 1 0 2.877075 0.067092 -1.968010 15 1 0 0.685298 2.751479 1.809128 16 1 0 2.837433 1.623708 -1.059950 17 16 0 -1.650339 0.228569 -0.289492 18 8 0 -2.897882 -0.126458 0.297888 19 8 0 -0.809914 -0.481118 -1.229311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411235 1.369039 0.000000 4 C 2.867849 2.483962 1.483988 0.000000 5 C 2.482162 2.892802 2.519710 1.487890 0.000000 6 C 1.369897 2.428893 2.779240 2.510388 1.477001 7 H 1.091679 2.175432 3.386037 3.957485 3.471739 8 H 2.177603 1.086319 2.148318 3.473028 3.978233 9 H 3.410472 2.150214 1.091185 2.202306 3.488165 10 H 2.142579 3.424967 3.868082 3.489181 2.193322 11 C 3.678466 4.226636 3.780026 2.491112 1.342030 12 H 4.595862 4.925222 4.230441 2.777799 2.138178 13 C 4.190076 3.660634 2.453163 1.341048 2.493859 14 H 4.838553 4.019857 2.713749 2.135369 3.492359 15 H 4.050962 4.882200 4.655678 3.489923 2.136158 16 H 4.892214 4.582227 3.463001 2.138080 2.783263 17 S 2.790944 3.101034 3.032968 3.118823 2.778428 18 O 3.214226 3.786930 4.128149 4.422226 3.902703 19 O 2.975228 2.574173 2.069479 2.511333 2.920478 6 7 8 9 10 6 C 0.000000 7 H 2.147519 0.000000 8 H 3.397308 2.479115 0.000000 9 H 3.856282 4.296983 2.509031 0.000000 10 H 1.091948 2.488757 4.302722 4.939613 0.000000 11 C 2.454655 4.555433 5.309598 4.659840 2.661882 12 H 3.461471 5.534938 5.999418 4.945084 3.741250 13 C 3.771295 5.273697 4.535064 2.675343 4.664412 14 H 4.644867 5.897891 4.709947 2.489523 5.609225 15 H 2.722731 4.744635 5.941535 5.604120 2.474376 16 H 4.225547 5.964513 5.516609 3.753896 4.951566 17 S 2.402506 3.430094 3.846313 3.708336 2.864427 18 O 3.059633 3.411811 4.293742 4.796439 3.162714 19 O 2.952292 3.797402 3.232206 2.434018 3.779243 11 12 13 14 15 11 C 0.000000 12 H 1.079642 0.000000 13 C 2.966660 2.732906 0.000000 14 H 4.046991 3.760074 1.080704 0.000000 15 H 1.079379 1.799411 4.045561 5.126070 0.000000 16 H 2.735316 2.128508 1.080655 1.802553 3.759676 17 S 3.640026 4.378680 4.190201 4.831250 4.027962 18 O 4.700434 5.556221 5.574062 6.206600 4.837928 19 O 3.985075 4.512167 3.424142 3.800013 4.681608 16 17 18 19 16 H 0.000000 17 S 4.762365 0.000000 18 O 6.148223 1.423876 0.000000 19 O 4.214513 1.446800 2.611078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545929 0.455171 1.740860 2 6 0 0.068153 1.663211 1.137054 3 6 0 -0.761790 1.573860 0.051938 4 6 0 -1.564662 0.351094 -0.197987 5 6 0 -1.042016 -0.905409 0.403557 6 6 0 0.169097 -0.761539 1.236646 7 1 0 1.299028 0.530164 2.527614 8 1 0 0.481408 2.613873 1.461938 9 1 0 -0.991045 2.445885 -0.562635 10 1 0 0.600697 -1.683879 1.630807 11 6 0 -1.623609 -2.102314 0.229741 12 1 0 -2.516121 -2.253728 -0.358583 13 6 0 -2.700396 0.417024 -0.908036 14 1 0 -3.073178 1.330524 -1.349028 15 1 0 -1.253516 -3.013812 0.673882 16 1 0 -3.337846 -0.434710 -1.097830 17 16 0 1.413485 -0.368805 -0.780603 18 8 0 2.765789 -0.529496 -0.364821 19 8 0 0.688032 0.806994 -1.210074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5177652 0.9335060 0.8581699 ********************************************************************** 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 -- -1.17552 -1.10920 -1.08027 -1.01790 -0.99464 Alpha occ. eigenvalues -- -0.90416 -0.84662 -0.77274 -0.74313 -0.72047 Alpha occ. eigenvalues -- -0.63466 -0.61021 -0.60012 -0.58106 -0.54459 Alpha occ. eigenvalues -- -0.54251 -0.52919 -0.52441 -0.51326 -0.49307 Alpha occ. eigenvalues -- -0.47587 -0.45531 -0.44144 -0.43612 -0.42855 Alpha occ. eigenvalues -- -0.40428 -0.38028 -0.34763 -0.31793 Alpha virt. eigenvalues -- -0.03265 -0.01342 0.01630 0.02707 0.04517 Alpha virt. eigenvalues -- 0.08337 0.10158 0.13414 0.13513 0.14918 Alpha virt. eigenvalues -- 0.16273 0.17557 0.18825 0.19465 0.20383 Alpha virt. eigenvalues -- 0.20946 0.21155 0.21319 0.21708 0.22106 Alpha virt. eigenvalues -- 0.22215 0.22635 0.23398 0.28268 0.29232 Alpha virt. eigenvalues -- 0.29734 0.30357 0.33445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987289 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.913818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.303508 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.851815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838147 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.336091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841381 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839623 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841131 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820738 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616823 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 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615998 Mulliken charges: 1 1 C -0.032035 2 C -0.305103 3 C 0.052769 4 C 0.012711 5 C 0.086182 6 C -0.303508 7 H 0.148185 8 H 0.167212 9 H 0.147859 10 H 0.168182 11 C -0.392522 12 H 0.161853 13 C -0.336091 14 H 0.158619 15 H 0.160377 16 H 0.158869 17 S 1.179262 18 O -0.616823 19 O -0.615998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116150 2 C -0.137891 3 C 0.200628 4 C 0.012711 5 C 0.086182 6 C -0.135326 11 C -0.070292 13 C -0.018603 17 S 1.179262 18 O -0.616823 19 O -0.615998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1429 Y= -0.4893 Z= 0.1508 Tot= 2.2033 N-N= 3.466205578146D+02 E-N=-6.214876709479D+02 KE=-3.449449343468D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|08-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.15539814,-1.204737884,1.581376737 1|C,0.4187600637,-1.9433985141,0.4965106289|C,0.9828372494,-1.25489174 32,-0.5437018724|C,1.4661827913,0.1369617261,-0.3666666973|C,0.8390382 225,0.9083023556,0.7403737572|C,-0.1306290648,0.1648896164,1.570201778 7|H,-0.7077661362,-1.7519545119,2.347670507|H,0.2715478543,-3.01889968 78,0.4551050562|H,1.2507099668,-1.752691614,-1.4770426447|H,-0.6464640 733,0.7360456947,2.3448280012|C,1.1300104066,2.1924348953,0.9999553697 |H,1.8408426731,2.7715837222,0.429927363|C,2.428764314,0.6283838476,-1 .1606127232|H,2.8770748646,0.0670919891,-1.9680103111|H,0.6852981112,2 .7514785869,1.8091277942|H,2.8374332193,1.623708445,-1.0599504084|S,-1 .6503390305,0.228568695,-0.2894921491|O,-2.8978817283,-0.1264583689,0. 2978879947|O,-0.8099140738,-0.4811180501,-1.2293112818||Version=EM64W- G09RevD.01|State=1-A|HF=0.0043454|RMSD=3.051e-009|RMSF=2.132e-003|Dipo le=0.7840903,0.3673001,0.0409835|PG=C01 [X(C8H8O2S1)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:03:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.15539814,-1.204737884,1.5813767371 C,0,0.4187600637,-1.9433985141,0.4965106289 C,0,0.9828372494,-1.2548917432,-0.5437018724 C,0,1.4661827913,0.1369617261,-0.3666666973 C,0,0.8390382225,0.9083023556,0.7403737572 C,0,-0.1306290648,0.1648896164,1.5702017787 H,0,-0.7077661362,-1.7519545119,2.347670507 H,0,0.2715478543,-3.0188996878,0.4551050562 H,0,1.2507099668,-1.752691614,-1.4770426447 H,0,-0.6464640733,0.7360456947,2.3448280012 C,0,1.1300104066,2.1924348953,0.9999553697 H,0,1.8408426731,2.7715837222,0.429927363 C,0,2.428764314,0.6283838476,-1.1606127232 H,0,2.8770748646,0.0670919891,-1.9680103111 H,0,0.6852981112,2.7514785869,1.8091277942 H,0,2.8374332193,1.623708445,-1.0599504084 S,0,-1.6503390305,0.228568695,-0.2894921491 O,0,-2.8978817283,-0.1264583689,0.2978879947 O,0,-0.8099140738,-0.4811180501,-1.2293112818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4326 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3699 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.369 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.484 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.0695 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.341 calculate D2E/DX2 analytically ! ! R11 R(4,19) 2.5113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.477 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.342 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(6,17) 2.4025 frozen, calculate D2E/DX2 analyt! ! R16 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4468 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.139 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.4184 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0668 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7654 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0152 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0138 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.441 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 94.7513 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.7411 calculate D2E/DX2 analytically ! ! A11 A(9,3,19) 95.7312 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 115.9574 calculate D2E/DX2 analytically ! ! A13 A(3,4,13) 120.4545 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 123.5778 calculate D2E/DX2 analytically ! ! A15 A(5,4,19) 90.0658 calculate D2E/DX2 analytically ! ! A16 A(13,4,19) 122.505 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 115.7097 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 123.2693 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.0162 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 121.3108 calculate D2E/DX2 analytically ! ! A21 A(1,6,10) 120.5726 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 116.4507 calculate D2E/DX2 analytically ! ! A23 A(5,11,12) 123.6357 calculate D2E/DX2 analytically ! ! A24 A(5,11,15) 123.4536 calculate D2E/DX2 analytically ! ! A25 A(12,11,15) 112.9072 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 123.3496 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 123.6285 calculate D2E/DX2 analytically ! ! A28 A(14,13,16) 113.0218 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 130.8901 calculate D2E/DX2 analytically ! ! A30 A(3,19,17) 118.1259 calculate D2E/DX2 analytically ! ! A31 A(4,19,17) 100.5222 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2341 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.7527 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 172.8046 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.2861 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -20.953 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.2782 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 166.1956 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 1.4268 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.0383 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.5659 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -67.8788 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -165.6766 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.7192 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 103.4063 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -24.0296 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 154.8421 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 166.096 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -15.0323 calculate D2E/DX2 analytically ! ! D19 D(2,3,19,17) 53.2986 calculate D2E/DX2 analytically ! ! D20 D(9,3,19,17) 175.6012 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.3062 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -177.4858 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) -175.5263 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,11) 3.6816 calculate D2E/DX2 analytically ! ! D25 D(19,4,5,6) 54.2508 calculate D2E/DX2 analytically ! ! D26 D(19,4,5,11) -126.5413 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,14) 1.6463 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,16) -178.2723 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -179.5714 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,16) 0.51 calculate D2E/DX2 analytically ! ! D31 D(19,4,13,14) -64.4443 calculate D2E/DX2 analytically ! ! D32 D(19,4,13,16) 115.6371 calculate D2E/DX2 analytically ! ! D33 D(5,4,19,17) 1.8729 calculate D2E/DX2 analytically ! ! D34 D(13,4,19,17) -129.1633 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 18.4858 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) -176.148 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -160.7415 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,10) 4.6247 calculate D2E/DX2 analytically ! ! D39 D(4,5,11,12) -0.0132 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,15) -179.275 calculate D2E/DX2 analytically ! ! D41 D(6,5,11,12) 179.1541 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,15) -0.1077 calculate D2E/DX2 analytically ! ! D43 D(18,17,19,3) -109.3149 calculate D2E/DX2 analytically ! ! D44 D(18,17,19,4) -143.0799 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155398 -1.204738 1.581377 2 6 0 0.418760 -1.943399 0.496511 3 6 0 0.982837 -1.254892 -0.543702 4 6 0 1.466183 0.136962 -0.366667 5 6 0 0.839038 0.908302 0.740374 6 6 0 -0.130629 0.164890 1.570202 7 1 0 -0.707766 -1.751955 2.347671 8 1 0 0.271548 -3.018900 0.455105 9 1 0 1.250710 -1.752692 -1.477043 10 1 0 -0.646464 0.736046 2.344828 11 6 0 1.130010 2.192435 0.999955 12 1 0 1.840843 2.771584 0.429927 13 6 0 2.428764 0.628384 -1.160613 14 1 0 2.877075 0.067092 -1.968010 15 1 0 0.685298 2.751479 1.809128 16 1 0 2.837433 1.623708 -1.059950 17 16 0 -1.650339 0.228569 -0.289492 18 8 0 -2.897882 -0.126458 0.297888 19 8 0 -0.809914 -0.481118 -1.229311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411235 1.369039 0.000000 4 C 2.867849 2.483962 1.483988 0.000000 5 C 2.482162 2.892802 2.519710 1.487890 0.000000 6 C 1.369897 2.428893 2.779240 2.510388 1.477001 7 H 1.091679 2.175432 3.386037 3.957485 3.471739 8 H 2.177603 1.086319 2.148318 3.473028 3.978233 9 H 3.410472 2.150214 1.091185 2.202306 3.488165 10 H 2.142579 3.424967 3.868082 3.489181 2.193322 11 C 3.678466 4.226636 3.780026 2.491112 1.342030 12 H 4.595862 4.925222 4.230441 2.777799 2.138178 13 C 4.190076 3.660634 2.453163 1.341048 2.493859 14 H 4.838553 4.019857 2.713749 2.135369 3.492359 15 H 4.050962 4.882200 4.655678 3.489923 2.136158 16 H 4.892214 4.582227 3.463001 2.138080 2.783263 17 S 2.790944 3.101034 3.032968 3.118823 2.778428 18 O 3.214226 3.786930 4.128149 4.422226 3.902703 19 O 2.975228 2.574173 2.069479 2.511333 2.920478 6 7 8 9 10 6 C 0.000000 7 H 2.147519 0.000000 8 H 3.397308 2.479115 0.000000 9 H 3.856282 4.296983 2.509031 0.000000 10 H 1.091948 2.488757 4.302722 4.939613 0.000000 11 C 2.454655 4.555433 5.309598 4.659840 2.661882 12 H 3.461471 5.534938 5.999418 4.945084 3.741250 13 C 3.771295 5.273697 4.535064 2.675343 4.664412 14 H 4.644867 5.897891 4.709947 2.489523 5.609225 15 H 2.722731 4.744635 5.941535 5.604120 2.474376 16 H 4.225547 5.964513 5.516609 3.753896 4.951566 17 S 2.402506 3.430094 3.846313 3.708336 2.864427 18 O 3.059633 3.411811 4.293742 4.796439 3.162714 19 O 2.952292 3.797402 3.232206 2.434018 3.779243 11 12 13 14 15 11 C 0.000000 12 H 1.079642 0.000000 13 C 2.966660 2.732906 0.000000 14 H 4.046991 3.760074 1.080704 0.000000 15 H 1.079379 1.799411 4.045561 5.126070 0.000000 16 H 2.735316 2.128508 1.080655 1.802553 3.759676 17 S 3.640026 4.378680 4.190201 4.831250 4.027962 18 O 4.700434 5.556221 5.574062 6.206600 4.837928 19 O 3.985075 4.512167 3.424142 3.800013 4.681608 16 17 18 19 16 H 0.000000 17 S 4.762365 0.000000 18 O 6.148223 1.423876 0.000000 19 O 4.214513 1.446800 2.611078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545929 0.455171 1.740860 2 6 0 0.068153 1.663211 1.137054 3 6 0 -0.761790 1.573860 0.051938 4 6 0 -1.564662 0.351094 -0.197987 5 6 0 -1.042016 -0.905409 0.403557 6 6 0 0.169097 -0.761539 1.236646 7 1 0 1.299028 0.530164 2.527614 8 1 0 0.481408 2.613873 1.461938 9 1 0 -0.991045 2.445885 -0.562635 10 1 0 0.600697 -1.683879 1.630807 11 6 0 -1.623609 -2.102314 0.229741 12 1 0 -2.516121 -2.253728 -0.358583 13 6 0 -2.700396 0.417024 -0.908036 14 1 0 -3.073178 1.330524 -1.349028 15 1 0 -1.253516 -3.013812 0.673882 16 1 0 -3.337846 -0.434710 -1.097830 17 16 0 1.413485 -0.368805 -0.780603 18 8 0 2.765789 -0.529496 -0.364821 19 8 0 0.688032 0.806994 -1.210074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5177652 0.9335060 0.8581699 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 346.6205578146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Freeze Non aromatic Xylylene Endo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434542609565E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0001 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=2.65D-01 Max=4.41D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.06D-02 Max=9.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.70D-02 Max=2.44D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.96D-03 Max=5.83D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.87D-03 Max=2.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.24D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.96D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.43D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.24D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.99D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.36D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=8.44D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.74D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.96D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17552 -1.10920 -1.08027 -1.01790 -0.99464 Alpha occ. eigenvalues -- -0.90416 -0.84662 -0.77274 -0.74313 -0.72047 Alpha occ. eigenvalues -- -0.63466 -0.61021 -0.60012 -0.58106 -0.54459 Alpha occ. eigenvalues -- -0.54251 -0.52919 -0.52441 -0.51326 -0.49307 Alpha occ. eigenvalues -- -0.47587 -0.45531 -0.44144 -0.43612 -0.42855 Alpha occ. eigenvalues -- -0.40428 -0.38028 -0.34763 -0.31793 Alpha virt. eigenvalues -- -0.03265 -0.01342 0.01630 0.02707 0.04517 Alpha virt. eigenvalues -- 0.08337 0.10158 0.13414 0.13513 0.14918 Alpha virt. eigenvalues -- 0.16273 0.17557 0.18825 0.19465 0.20383 Alpha virt. eigenvalues -- 0.20946 0.21155 0.21319 0.21708 0.22106 Alpha virt. eigenvalues -- 0.22215 0.22635 0.23398 0.28268 0.29232 Alpha virt. eigenvalues -- 0.29734 0.30357 0.33445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987289 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.913818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.303508 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.851815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838147 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.336091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841381 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839623 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841131 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820738 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616823 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 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615998 Mulliken charges: 1 1 C -0.032035 2 C -0.305103 3 C 0.052769 4 C 0.012711 5 C 0.086182 6 C -0.303508 7 H 0.148185 8 H 0.167212 9 H 0.147859 10 H 0.168182 11 C -0.392522 12 H 0.161853 13 C -0.336091 14 H 0.158619 15 H 0.160377 16 H 0.158869 17 S 1.179262 18 O -0.616823 19 O -0.615998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116150 2 C -0.137891 3 C 0.200628 4 C 0.012711 5 C 0.086182 6 C -0.135326 11 C -0.070292 13 C -0.018603 17 S 1.179262 18 O -0.616823 19 O -0.615998 APT charges: 1 1 C 0.194006 2 C -0.634175 3 C 0.211905 4 C -0.003335 5 C 0.179559 6 C -0.502618 7 H 0.167616 8 H 0.209448 9 H 0.157641 10 H 0.186936 11 C -0.503344 12 H 0.170129 13 C -0.411720 14 H 0.218957 15 H 0.218768 16 H 0.165717 17 S 1.268182 18 O -0.734108 19 O -0.559583 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.361623 2 C -0.424727 3 C 0.369546 4 C -0.003335 5 C 0.179559 6 C -0.315682 11 C -0.114447 13 C -0.027046 17 S 1.268182 18 O -0.734108 19 O -0.559583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1429 Y= -0.4893 Z= 0.1508 Tot= 2.2033 N-N= 3.466205578146D+02 E-N=-6.214876709534D+02 KE=-3.449449343456D+01 Exact polarizability: 112.647 -8.915 118.670 28.896 -4.531 74.154 Approx polarizability: 90.431 -12.188 96.330 29.951 -4.120 62.409 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 --- -201.2525 -35.8415 -30.1514 -9.9925 -0.0034 0.0041 Low frequencies --- 0.0542 50.2767 77.5783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 36.1940282 52.3185054 36.2980833 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 -- -201.2507 49.3027 77.4471 Red. masses -- 7.3562 3.8569 7.7740 Frc consts -- 0.1755 0.0055 0.0275 IR Inten -- 14.0648 0.2135 7.3198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.03 -0.05 0.01 -0.07 0.15 0.08 2 6 -0.04 0.04 0.00 -0.03 -0.04 0.08 -0.11 0.11 0.04 3 6 -0.30 0.12 0.29 -0.02 -0.01 0.07 -0.03 0.03 -0.02 4 6 -0.06 0.03 0.08 0.05 -0.03 -0.04 0.04 -0.02 -0.02 5 6 -0.04 0.03 0.07 -0.02 -0.01 0.06 0.11 0.02 -0.01 6 6 -0.19 0.01 0.28 0.04 -0.03 -0.03 0.04 0.12 0.08 7 1 0.12 0.04 -0.08 0.07 -0.06 -0.02 -0.13 0.20 0.13 8 1 0.14 -0.01 -0.07 -0.07 -0.03 0.14 -0.19 0.14 0.05 9 1 -0.38 0.13 0.34 -0.05 0.02 0.13 -0.05 0.01 -0.05 10 1 -0.21 -0.01 0.25 0.08 -0.04 -0.09 0.08 0.15 0.12 11 6 0.02 0.01 -0.04 -0.15 0.02 0.24 0.26 -0.04 -0.12 12 1 0.09 0.00 -0.14 -0.21 0.03 0.34 0.34 -0.12 -0.21 13 6 0.01 -0.04 -0.04 0.18 -0.08 -0.26 0.03 -0.09 -0.01 14 1 -0.03 -0.04 -0.02 0.23 -0.09 -0.33 -0.02 -0.11 -0.02 15 1 0.01 0.01 -0.03 -0.19 0.04 0.32 0.33 -0.02 -0.12 16 1 0.12 -0.09 -0.19 0.25 -0.10 -0.38 0.08 -0.12 0.00 17 16 0.11 0.02 -0.12 -0.03 0.05 -0.04 -0.11 0.01 0.00 18 8 0.04 -0.07 -0.01 -0.02 -0.02 -0.09 -0.11 -0.42 -0.17 19 8 0.21 -0.09 -0.26 0.00 0.11 0.04 0.10 0.19 0.14 4 5 6 A A A Frequencies -- 124.5315 146.9261 195.8506 Red. masses -- 6.4098 12.2928 4.9747 Frc consts -- 0.0586 0.1564 0.1124 IR Inten -- 2.8295 5.9265 4.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.11 0.19 -0.04 -0.12 -0.12 -0.05 0.15 2 6 0.09 0.03 0.08 0.14 -0.03 -0.06 0.11 -0.07 -0.08 3 6 0.06 0.05 0.10 0.03 -0.01 0.03 0.21 -0.11 -0.15 4 6 0.09 0.05 0.03 0.05 -0.03 0.03 0.09 -0.07 -0.02 5 6 0.07 0.04 0.03 0.07 -0.04 0.00 -0.04 -0.07 0.08 6 6 0.01 0.03 0.13 0.11 -0.04 -0.07 -0.17 -0.06 0.26 7 1 0.03 0.01 0.12 0.29 -0.06 -0.21 -0.22 -0.03 0.25 8 1 0.11 0.02 0.08 0.18 -0.04 -0.09 0.19 -0.08 -0.15 9 1 0.06 0.07 0.13 -0.06 0.00 0.08 0.30 -0.15 -0.25 10 1 -0.05 0.03 0.18 0.15 -0.04 -0.11 -0.25 -0.05 0.36 11 6 0.18 0.01 -0.15 0.08 -0.05 0.02 -0.04 -0.06 0.01 12 1 0.26 0.00 -0.27 0.06 -0.06 0.05 0.06 -0.05 -0.15 13 6 0.22 0.02 -0.18 0.04 -0.06 0.04 0.04 0.00 0.06 14 1 0.27 0.02 -0.23 0.01 -0.06 0.06 0.12 0.00 -0.01 15 1 0.19 0.00 -0.20 0.12 -0.04 0.00 -0.14 -0.06 0.10 16 1 0.28 0.01 -0.31 0.06 -0.07 0.04 -0.08 0.06 0.20 17 16 -0.15 -0.09 0.01 -0.14 0.07 -0.15 -0.04 0.10 -0.03 18 8 -0.10 0.16 -0.04 -0.38 -0.08 0.59 -0.04 0.06 -0.08 19 8 -0.25 -0.18 -0.07 0.06 0.18 -0.18 0.05 0.12 -0.11 7 8 9 A A A Frequencies -- 238.4562 284.4038 307.6298 Red. masses -- 4.6487 13.9841 14.1609 Frc consts -- 0.1557 0.6664 0.7896 IR Inten -- 5.0861 27.1987 102.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 -0.18 -0.04 -0.06 0.05 0.01 0.05 0.01 2 6 0.20 -0.02 -0.18 -0.04 -0.05 0.07 0.09 0.02 -0.05 3 6 -0.07 -0.01 0.02 0.03 0.00 0.01 0.07 -0.06 -0.07 4 6 -0.09 -0.01 0.06 0.05 0.00 -0.05 -0.10 0.00 0.09 5 6 -0.09 -0.01 0.06 0.07 -0.02 -0.09 -0.10 0.02 0.14 6 6 -0.07 -0.03 0.04 0.11 -0.03 -0.11 -0.12 0.04 0.13 7 1 0.36 -0.04 -0.33 -0.15 -0.07 0.15 0.05 0.05 -0.03 8 1 0.37 -0.04 -0.35 -0.14 -0.05 0.19 0.12 0.04 -0.16 9 1 -0.19 0.01 0.09 0.04 0.02 0.05 0.08 -0.08 -0.11 10 1 -0.17 -0.05 0.12 0.18 -0.05 -0.23 -0.14 0.05 0.17 11 6 -0.02 -0.02 -0.11 0.01 0.00 0.06 0.00 0.00 -0.06 12 1 0.02 0.00 -0.17 -0.06 -0.01 0.17 0.07 0.01 -0.15 13 6 -0.01 -0.08 -0.08 0.01 0.08 0.03 0.02 0.00 -0.09 14 1 0.01 -0.11 -0.16 0.01 0.13 0.13 0.15 -0.03 -0.26 15 1 0.01 -0.06 -0.20 0.03 0.01 0.08 0.04 -0.03 -0.14 16 1 0.05 -0.11 -0.12 -0.01 0.11 -0.03 -0.02 0.02 -0.06 17 16 -0.04 0.07 0.17 0.07 0.32 0.23 0.26 0.14 -0.28 18 8 0.02 -0.03 -0.06 0.01 -0.36 -0.02 0.04 -0.23 0.16 19 8 -0.01 0.06 0.08 -0.30 -0.22 -0.46 -0.48 -0.11 0.36 10 11 12 A A A Frequencies -- 330.2507 397.9411 420.0185 Red. masses -- 2.5508 2.4718 2.8213 Frc consts -- 0.1639 0.2306 0.2932 IR Inten -- 0.7295 1.0976 1.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.08 -0.07 0.11 -0.04 0.00 0.06 2 6 0.01 0.01 0.02 0.15 -0.06 -0.05 -0.02 -0.02 0.04 3 6 0.03 0.04 -0.01 0.01 0.06 0.04 0.06 -0.05 -0.04 4 6 0.07 0.03 0.00 -0.07 0.11 -0.04 -0.15 0.04 0.19 5 6 0.07 0.03 0.00 0.00 0.10 -0.11 -0.12 0.05 0.18 6 6 0.04 0.00 0.01 -0.03 -0.01 -0.06 0.07 0.02 -0.10 7 1 -0.04 0.02 0.06 -0.29 -0.14 0.31 -0.08 -0.02 0.10 8 1 -0.01 0.01 0.05 0.39 -0.12 -0.19 0.00 -0.01 0.00 9 1 0.04 0.04 -0.01 0.05 0.10 0.08 0.22 -0.11 -0.18 10 1 0.04 0.00 0.01 -0.11 -0.06 -0.07 0.18 0.00 -0.25 11 6 -0.15 0.16 -0.11 0.10 0.02 0.09 0.03 0.02 -0.05 12 1 -0.17 0.41 -0.17 0.04 -0.18 0.24 -0.11 0.06 0.15 13 6 0.01 -0.24 0.07 -0.08 -0.09 -0.04 0.00 -0.04 -0.06 14 1 -0.22 -0.38 -0.01 -0.31 -0.17 0.00 0.21 -0.13 -0.45 15 1 -0.38 0.03 -0.20 0.29 0.13 0.16 0.30 -0.07 -0.46 16 1 0.18 -0.41 0.20 0.13 -0.24 -0.07 -0.08 -0.02 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.06 0.02 -0.09 13 14 15 A A A Frequencies -- 444.6749 480.4574 548.6248 Red. masses -- 2.4863 4.4349 3.5635 Frc consts -- 0.2897 0.6032 0.6319 IR Inten -- 5.7993 0.5331 0.4123 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 -0.04 -0.10 0.01 -0.16 0.11 0.12 0.11 2 6 -0.09 -0.08 0.11 0.03 0.18 0.08 0.10 0.08 0.13 3 6 0.08 0.00 -0.05 0.11 0.17 0.03 0.10 -0.19 0.11 4 6 -0.01 0.07 -0.12 0.13 0.09 0.09 -0.09 -0.07 -0.04 5 6 -0.07 0.12 0.03 -0.17 -0.09 -0.04 -0.07 -0.04 -0.05 6 6 -0.07 -0.02 0.06 -0.17 0.01 -0.12 -0.05 0.21 -0.08 7 1 0.37 -0.07 -0.26 -0.01 -0.15 -0.22 0.16 -0.05 0.06 8 1 -0.32 -0.05 0.33 0.02 0.11 0.26 0.04 0.16 -0.02 9 1 0.18 0.06 0.00 0.09 0.11 -0.04 0.19 -0.21 0.02 10 1 -0.14 -0.08 -0.01 -0.12 0.04 -0.09 -0.02 0.19 -0.11 11 6 0.09 0.05 0.03 -0.02 -0.20 0.01 -0.07 -0.06 -0.04 12 1 0.24 -0.15 -0.14 0.00 -0.44 0.05 0.10 -0.11 -0.29 13 6 -0.09 -0.05 -0.02 0.14 -0.09 0.10 -0.09 -0.04 -0.05 14 1 -0.13 -0.17 -0.21 -0.01 -0.23 -0.05 -0.30 0.05 0.30 15 1 0.12 0.15 0.23 0.18 -0.09 0.08 -0.26 -0.01 0.22 16 1 -0.12 -0.10 0.28 0.26 -0.23 0.27 0.10 -0.11 -0.39 17 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.05 16 17 18 A A A Frequencies -- 597.7644 598.5223 715.2747 Red. masses -- 1.3389 1.1428 3.1070 Frc consts -- 0.2819 0.2412 0.9366 IR Inten -- 5.3464 4.9820 2.9637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.02 0.00 -0.03 0.01 0.00 -0.08 2 6 -0.04 -0.02 -0.02 -0.04 0.00 0.02 -0.03 0.05 0.05 3 6 -0.01 0.03 -0.05 0.04 -0.01 -0.04 0.04 -0.03 0.00 4 6 -0.02 0.03 0.08 -0.01 0.01 0.02 -0.16 0.05 0.23 5 6 -0.02 0.02 0.08 0.02 0.01 -0.02 0.18 -0.03 -0.23 6 6 0.04 -0.05 -0.01 -0.03 -0.02 0.05 -0.02 -0.04 0.05 7 1 0.00 0.01 -0.06 0.09 0.01 -0.09 0.05 -0.01 -0.11 8 1 0.04 -0.05 -0.04 -0.10 0.00 0.07 -0.02 0.03 0.05 9 1 0.12 -0.02 -0.16 0.13 -0.04 -0.12 0.31 -0.17 -0.30 10 1 0.15 -0.05 -0.15 -0.10 -0.02 0.13 -0.24 -0.02 0.33 11 6 0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.03 0.03 12 1 0.32 -0.07 -0.43 -0.26 0.08 0.39 0.04 0.01 -0.02 13 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 14 1 -0.18 0.08 0.34 -0.25 0.08 0.39 0.23 -0.08 -0.39 15 1 -0.23 0.09 0.37 0.27 -0.06 -0.35 -0.22 0.10 0.36 16 1 0.27 -0.09 -0.39 0.26 -0.11 -0.41 -0.08 0.03 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 19 20 21 A A A Frequencies -- 791.6437 821.6047 839.3630 Red. masses -- 1.2047 5.4775 3.1987 Frc consts -- 0.4448 2.1785 1.3278 IR Inten -- 103.4030 0.2509 0.8895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.21 -0.03 -0.25 0.06 0.02 0.04 2 6 -0.05 0.02 0.04 0.12 0.28 0.11 0.05 0.03 0.00 3 6 -0.02 0.02 0.03 0.08 -0.10 0.16 0.04 0.19 -0.04 4 6 0.02 0.00 -0.05 -0.03 -0.09 -0.15 -0.10 0.11 -0.06 5 6 0.02 -0.02 -0.02 0.04 0.06 0.15 0.02 -0.16 0.04 6 6 -0.01 0.00 0.04 0.06 -0.22 0.02 0.13 -0.06 0.11 7 1 0.35 0.03 -0.33 -0.28 -0.14 -0.13 -0.06 0.16 0.14 8 1 0.46 -0.06 -0.36 0.24 0.18 0.16 -0.09 0.00 0.28 9 1 0.34 -0.10 -0.27 0.11 -0.19 -0.01 0.16 0.25 0.02 10 1 0.29 0.00 -0.31 0.04 -0.12 0.25 0.28 0.02 0.10 11 6 0.00 -0.01 0.00 0.09 0.09 0.04 -0.04 -0.19 0.01 12 1 -0.06 0.02 0.08 0.11 0.30 -0.06 -0.06 0.08 -0.06 13 6 0.00 0.00 0.00 -0.13 -0.03 -0.07 -0.14 0.06 -0.10 14 1 0.00 -0.01 -0.04 -0.08 0.07 0.05 -0.39 -0.12 -0.23 15 1 0.01 -0.03 -0.05 0.00 0.00 -0.12 -0.32 -0.35 -0.13 16 1 -0.05 0.02 0.10 -0.28 0.10 -0.10 0.02 -0.10 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.03 0.03 0.00 0.01 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 901.1409 918.5797 946.5564 Red. masses -- 1.7785 1.9700 1.6191 Frc consts -- 0.8509 0.9794 0.8547 IR Inten -- 9.2871 4.4250 4.6110 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.10 0.01 0.05 -0.02 0.02 -0.03 2 6 -0.10 -0.03 0.08 0.03 0.01 0.00 -0.03 0.01 0.00 3 6 -0.02 0.02 0.00 0.07 -0.02 -0.05 0.01 -0.14 0.01 4 6 0.02 0.01 -0.03 -0.03 0.01 0.03 0.01 0.04 0.01 5 6 -0.02 -0.01 0.04 0.04 -0.01 -0.03 -0.01 0.00 -0.01 6 6 0.06 0.01 -0.06 -0.04 -0.01 0.05 0.03 -0.03 0.02 7 1 -0.02 0.02 0.04 0.39 0.02 -0.42 -0.06 0.10 0.00 8 1 0.47 -0.10 -0.40 0.01 0.00 0.02 -0.02 0.07 -0.22 9 1 0.10 0.04 -0.01 -0.47 0.18 0.43 -0.23 -0.09 0.16 10 1 -0.44 0.03 0.56 0.28 0.01 -0.27 0.08 0.00 0.02 11 6 0.00 -0.02 0.01 0.02 0.01 0.00 -0.02 0.01 -0.01 12 1 0.04 0.02 -0.07 -0.03 0.07 0.06 0.00 -0.11 0.01 13 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.04 0.14 -0.01 14 1 -0.08 -0.03 -0.02 -0.01 -0.01 -0.05 -0.47 -0.23 -0.24 15 1 -0.04 -0.07 -0.06 -0.04 0.00 0.02 0.07 0.06 0.05 16 1 0.06 -0.04 0.07 0.02 -0.01 -0.05 0.46 -0.32 0.34 17 16 0.00 -0.04 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 18 8 0.09 -0.02 0.03 0.11 -0.02 0.03 -0.04 0.01 -0.01 19 8 -0.07 0.10 -0.06 -0.07 0.12 -0.06 0.02 -0.03 0.02 25 26 27 A A A Frequencies -- 950.2089 973.0680 984.5710 Red. masses -- 1.6225 1.9646 1.5779 Frc consts -- 0.8631 1.0960 0.9012 IR Inten -- 3.8840 28.2236 14.1434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.03 -0.01 -0.03 -0.11 0.00 0.10 2 6 0.00 -0.04 -0.01 0.06 -0.01 -0.06 0.08 -0.01 -0.07 3 6 0.01 -0.01 -0.01 -0.12 -0.02 0.08 -0.05 0.00 0.04 4 6 0.00 0.00 0.01 0.03 0.00 -0.02 0.01 0.00 -0.01 5 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.01 6 6 -0.09 0.07 -0.09 -0.07 0.01 0.03 0.09 -0.01 -0.06 7 1 0.11 -0.18 -0.13 -0.17 -0.05 0.17 0.48 0.04 -0.45 8 1 -0.01 -0.05 0.03 -0.32 0.07 0.17 -0.30 0.04 0.25 9 1 -0.06 0.02 0.06 0.43 -0.26 -0.47 0.17 -0.09 -0.17 10 1 -0.21 0.03 0.00 0.16 -0.03 -0.30 -0.27 0.03 0.41 11 6 0.12 -0.04 0.09 0.03 0.00 0.01 -0.03 0.01 -0.01 12 1 0.06 0.67 -0.10 -0.03 0.16 0.04 0.04 -0.15 -0.06 13 6 0.01 0.03 0.00 0.04 0.05 0.00 0.00 0.02 0.00 14 1 -0.07 -0.04 -0.05 -0.16 -0.07 -0.05 -0.07 -0.03 -0.02 15 1 -0.42 -0.34 -0.22 -0.08 -0.05 -0.03 0.12 0.05 -0.02 16 1 0.10 -0.06 0.05 0.14 -0.10 0.23 0.05 -0.03 0.07 17 16 0.00 0.01 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 18 8 -0.04 0.01 -0.01 0.11 -0.02 0.03 -0.01 0.00 0.00 19 8 0.03 -0.04 0.02 -0.07 0.10 -0.03 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1027.3238 1038.1340 1124.0921 Red. masses -- 1.3840 1.3601 1.6793 Frc consts -- 0.8606 0.8636 1.2502 IR Inten -- 34.6903 137.8029 11.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.06 0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 0.01 3 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.04 -0.05 4 6 -0.01 0.01 0.02 0.03 -0.01 -0.04 0.00 -0.03 0.00 5 6 0.03 -0.01 -0.05 0.01 0.00 -0.02 -0.03 0.02 -0.02 6 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.04 -0.07 0.00 7 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.12 -0.21 0.07 8 1 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.09 0.24 -0.19 9 1 -0.03 0.00 0.01 0.05 -0.01 -0.03 -0.45 -0.26 -0.31 10 1 0.05 0.00 -0.07 0.03 0.00 -0.04 -0.41 -0.40 -0.27 11 6 -0.09 0.02 0.13 -0.03 0.01 0.05 0.01 -0.01 0.01 12 1 0.36 -0.09 -0.52 0.15 -0.04 -0.21 0.01 0.03 -0.01 13 6 0.03 -0.01 -0.05 -0.08 0.03 0.13 0.00 0.01 0.00 14 1 -0.13 0.05 0.22 0.33 -0.13 -0.54 -0.04 -0.02 -0.02 15 1 0.35 -0.11 -0.52 0.15 -0.04 -0.22 -0.07 -0.05 -0.02 16 1 -0.14 0.05 0.22 0.33 -0.13 -0.53 0.02 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1153.1906 1186.1721 1193.9411 Red. masses -- 1.4348 1.0691 17.9173 Frc consts -- 1.1242 0.8863 15.0483 IR Inten -- 15.1629 2.6351 209.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 2 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 -0.01 0.02 3 6 0.01 -0.07 0.05 0.02 0.00 0.01 -0.07 0.04 0.02 4 6 0.02 0.10 -0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 5 6 -0.07 0.03 -0.05 -0.04 0.02 -0.03 0.01 0.00 0.01 6 6 0.04 -0.06 0.02 0.01 0.01 0.01 -0.02 -0.03 0.02 7 1 -0.02 0.52 -0.04 -0.05 0.67 -0.03 0.02 0.03 -0.01 8 1 -0.33 0.27 -0.38 0.33 -0.30 0.43 -0.09 0.08 -0.10 9 1 0.27 0.16 0.24 -0.17 -0.16 -0.13 0.08 0.00 -0.10 10 1 -0.15 -0.19 -0.12 -0.18 -0.13 -0.15 -0.09 -0.15 -0.24 11 6 0.02 -0.04 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 -0.03 0.01 13 6 0.01 -0.05 0.02 0.01 0.01 0.00 0.00 0.01 0.00 14 1 0.20 0.09 0.10 -0.02 -0.02 -0.01 -0.01 0.00 0.00 15 1 -0.16 -0.15 -0.08 -0.04 -0.03 -0.02 0.01 -0.01 -0.02 16 1 -0.07 0.05 -0.05 0.03 -0.02 0.02 0.01 -0.01 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.22 0.15 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.62 0.08 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.35 -0.14 34 35 36 A A A Frequencies -- 1253.0377 1308.2394 1329.0509 Red. masses -- 1.3717 1.3058 1.2126 Frc consts -- 1.2689 1.3168 1.2620 IR Inten -- 0.2992 12.7441 24.4495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.02 0.03 2 6 0.00 -0.02 0.01 0.02 -0.04 0.04 0.00 0.04 -0.01 3 6 0.00 -0.03 0.02 0.04 0.08 0.02 -0.01 0.02 -0.02 4 6 0.03 0.11 -0.02 0.01 -0.05 0.02 -0.04 -0.06 -0.01 5 6 -0.08 0.04 -0.06 0.02 -0.04 0.02 -0.06 0.00 -0.04 6 6 0.02 -0.02 0.01 -0.06 -0.01 -0.05 0.01 -0.03 0.00 7 1 0.01 -0.05 0.01 -0.03 0.41 -0.01 0.02 0.01 0.02 8 1 0.00 -0.02 0.01 -0.22 0.20 -0.31 0.04 0.01 0.04 9 1 -0.42 -0.38 -0.32 -0.12 -0.08 -0.12 0.12 0.13 0.09 10 1 0.45 0.35 0.38 0.10 0.11 0.09 0.12 0.07 0.11 11 6 0.02 -0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.00 12 1 0.00 0.10 -0.02 -0.01 0.34 -0.08 -0.03 0.51 -0.12 13 6 0.01 -0.04 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 14 1 0.13 0.06 0.06 -0.31 -0.20 -0.15 0.33 0.23 0.15 15 1 -0.11 -0.09 -0.05 0.32 0.21 0.18 0.33 0.21 0.19 16 1 -0.07 0.06 -0.05 -0.19 0.19 -0.16 0.31 -0.31 0.26 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1346.5528 1374.9065 1418.0692 Red. masses -- 1.4118 2.1865 4.4565 Frc consts -- 1.5083 2.4353 5.2801 IR Inten -- 3.1721 22.6402 33.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.04 0.05 -0.05 -0.12 0.21 -0.14 2 6 -0.03 0.03 -0.05 0.01 -0.08 0.02 0.06 -0.24 0.09 3 6 -0.04 -0.08 -0.01 0.02 -0.03 0.04 0.09 0.15 0.07 4 6 0.04 0.06 0.01 0.01 0.19 -0.04 -0.02 -0.18 0.02 5 6 -0.06 -0.01 -0.04 0.13 -0.10 0.11 -0.15 0.09 -0.12 6 6 0.06 0.00 0.04 -0.01 0.05 0.00 0.17 0.04 0.15 7 1 0.03 -0.29 0.02 -0.03 -0.05 -0.04 -0.04 -0.47 -0.08 8 1 0.17 -0.16 0.24 -0.03 -0.03 -0.03 -0.22 0.07 -0.31 9 1 0.13 0.08 0.12 -0.30 -0.28 -0.22 -0.19 -0.18 -0.21 10 1 -0.09 -0.11 -0.07 -0.34 -0.23 -0.28 -0.21 -0.23 -0.25 11 6 -0.02 -0.06 0.00 -0.05 -0.05 -0.03 0.01 -0.03 0.01 12 1 -0.03 0.41 -0.11 -0.04 0.18 -0.06 -0.02 0.15 -0.04 13 6 0.05 -0.02 0.03 -0.06 -0.03 -0.03 0.00 0.02 0.00 14 1 -0.30 -0.23 -0.13 0.32 0.24 0.13 -0.05 -0.04 -0.02 15 1 0.28 0.15 0.16 0.34 0.19 0.19 -0.03 -0.03 -0.02 16 1 -0.28 0.30 -0.24 0.07 -0.12 0.08 0.06 -0.07 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1577.3300 1669.4169 1758.7619 Red. masses -- 9.9724 9.1605 9.9094 Frc consts -- 14.6183 15.0417 18.0597 IR Inten -- 139.2852 29.3592 2.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.44 0.07 0.12 0.39 0.15 -0.01 -0.03 0.00 2 6 0.28 -0.10 0.36 -0.25 -0.04 -0.32 -0.02 0.01 -0.02 3 6 -0.33 -0.06 -0.30 0.27 0.08 0.30 -0.01 -0.03 0.00 4 6 0.03 0.04 0.00 0.03 -0.04 0.02 0.39 -0.08 0.26 5 6 0.03 0.02 0.00 0.01 -0.05 0.02 0.19 0.49 0.04 6 6 -0.18 -0.37 -0.12 -0.17 -0.36 -0.17 -0.04 -0.01 -0.03 7 1 0.12 0.21 0.07 0.13 -0.25 0.12 -0.01 0.00 -0.03 8 1 0.19 0.04 0.14 0.07 -0.26 0.15 0.00 -0.02 -0.01 9 1 -0.04 0.13 -0.12 -0.01 -0.17 0.05 0.08 0.02 0.06 10 1 0.11 -0.12 0.02 0.11 -0.10 0.09 0.07 0.08 0.05 11 6 0.02 0.00 0.01 0.04 0.07 0.01 -0.17 -0.37 -0.05 12 1 0.03 0.02 0.02 0.05 -0.02 0.04 -0.17 -0.02 -0.12 13 6 0.02 0.00 0.01 -0.07 0.00 -0.04 -0.31 0.03 -0.19 14 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.09 0.15 -0.09 15 1 -0.01 -0.02 -0.02 -0.02 0.03 -0.02 0.06 -0.19 0.08 16 1 -0.01 0.04 -0.02 -0.02 -0.05 0.01 -0.11 -0.16 -0.04 17 16 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1764.1374 2724.3769 2728.3906 Red. masses -- 9.8106 1.0947 1.0946 Frc consts -- 17.9891 4.7871 4.8008 IR Inten -- 6.1509 38.4986 41.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.03 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.44 0.02 0.27 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.24 -0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.06 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 -0.01 0.01 0.01 0.01 0.00 0.01 -0.04 0.00 -0.05 8 1 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 9 1 0.07 0.07 0.02 -0.03 0.11 -0.08 0.00 0.00 0.00 10 1 -0.08 -0.02 -0.05 -0.01 0.03 -0.01 0.06 -0.13 0.05 11 6 0.16 0.32 0.05 -0.01 0.00 -0.01 0.06 -0.03 0.05 12 1 0.16 0.02 0.11 0.07 0.01 0.05 -0.59 -0.15 -0.38 13 6 -0.35 0.01 -0.22 0.01 0.09 -0.01 0.00 0.01 0.00 14 1 -0.05 0.21 -0.08 0.27 -0.54 0.29 0.03 -0.07 0.04 15 1 -0.10 0.14 -0.10 0.02 -0.07 0.03 -0.19 0.58 -0.25 16 1 -0.12 -0.19 -0.04 -0.45 -0.54 -0.15 -0.06 -0.06 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2739.0737 2741.0248 2750.1420 Red. masses -- 1.0716 1.0712 1.0738 Frc consts -- 4.7368 4.7420 4.7850 IR Inten -- 85.2981 63.6518 116.6679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.03 0.00 0.03 2 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 3 6 0.01 -0.03 0.02 0.02 -0.05 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.01 -0.01 0.02 0.00 0.02 -0.05 0.02 7 1 0.44 0.05 0.47 -0.32 -0.03 -0.34 -0.37 -0.04 -0.40 8 1 -0.07 -0.17 -0.06 -0.04 -0.10 -0.03 0.10 0.22 0.08 9 1 -0.10 0.39 -0.27 -0.18 0.66 -0.47 0.01 -0.04 0.03 10 1 -0.21 0.45 -0.19 0.09 -0.20 0.08 -0.31 0.66 -0.28 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.08 -0.02 -0.05 0.03 0.01 0.02 -0.09 -0.02 -0.06 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.02 0.04 -0.02 -0.02 0.04 -0.02 0.00 0.00 0.00 15 1 -0.03 0.08 -0.03 0.01 -0.03 0.01 0.00 0.01 0.00 16 1 0.04 0.05 0.01 0.06 0.08 0.02 -0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2767.3519 2780.7213 2789.2067 Red. masses -- 1.0755 1.0547 1.0543 Frc consts -- 4.8526 4.8050 4.8327 IR Inten -- 205.6352 225.2065 140.4168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.02 0.16 0.00 0.00 0.00 -0.03 0.00 -0.03 8 1 0.35 0.81 0.29 0.03 0.08 0.03 -0.03 -0.06 -0.02 9 1 -0.04 0.17 -0.12 -0.01 0.03 -0.02 0.01 -0.03 0.02 10 1 0.05 -0.10 0.04 0.00 0.00 0.00 -0.02 0.05 -0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 12 1 0.03 0.01 0.02 0.27 0.04 0.18 0.49 0.08 0.32 13 6 -0.01 0.00 0.00 0.05 -0.01 0.03 -0.03 0.00 -0.02 14 1 0.03 -0.08 0.04 -0.22 0.54 -0.26 0.12 -0.29 0.14 15 1 -0.01 0.02 -0.01 -0.12 0.30 -0.15 -0.22 0.54 -0.26 16 1 0.06 0.08 0.02 -0.35 -0.47 -0.10 0.19 0.25 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1189.078011933.293642103.01148 X 0.99835 0.02698 0.05073 Y -0.02570 0.99934 -0.02568 Z -0.05139 0.02433 0.99838 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07284 0.04480 0.04119 Rotational constants (GHZ): 1.51777 0.93351 0.85817 1 imaginary frequencies ignored. Zero-point vibrational energy 344688.7 (Joules/Mol) 82.38259 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.94 111.43 179.17 211.39 281.78 (Kelvin) 343.08 409.19 442.61 475.16 572.55 604.31 639.79 691.27 789.35 860.05 861.14 1029.12 1139.00 1182.10 1207.65 1296.54 1321.63 1361.88 1367.14 1400.03 1416.58 1478.09 1493.64 1617.32 1659.18 1706.63 1717.81 1802.84 1882.26 1912.21 1937.39 1978.18 2040.28 2269.42 2401.92 2530.46 2538.20 3919.77 3925.54 3940.91 3943.72 3956.84 3981.60 4000.83 4013.04 Zero-point correction= 0.131285 (Hartree/Particle) Thermal correction to Energy= 0.141809 Thermal correction to Enthalpy= 0.142753 Thermal correction to Gibbs Free Energy= 0.094849 Sum of electronic and zero-point Energies= 0.135630 Sum of electronic and thermal Energies= 0.146154 Sum of electronic and thermal Enthalpies= 0.147098 Sum of electronic and thermal Free Energies= 0.099194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.986 39.003 100.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.959 Vibrational 87.209 33.041 29.598 Vibration 1 0.595 1.978 4.845 Vibration 2 0.599 1.964 3.955 Vibration 3 0.610 1.928 3.029 Vibration 4 0.617 1.906 2.712 Vibration 5 0.636 1.846 2.172 Vibration 6 0.656 1.782 1.814 Vibration 7 0.683 1.703 1.507 Vibration 8 0.697 1.659 1.375 Vibration 9 0.713 1.615 1.259 Vibration 10 0.764 1.475 0.970 Vibration 11 0.783 1.427 0.892 Vibration 12 0.804 1.373 0.812 Vibration 13 0.837 1.293 0.709 Vibration 14 0.904 1.143 0.547 Vibration 15 0.956 1.037 0.454 Vibration 16 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.235894D-43 -43.627284 -100.455533 Total V=0 0.574776D+17 16.759499 38.590172 Vib (Bot) 0.350091D-57 -57.455819 -132.296912 Vib (Bot) 1 0.419322D+01 0.622547 1.433469 Vib (Bot) 2 0.266019D+01 0.424912 0.978396 Vib (Bot) 3 0.163926D+01 0.214647 0.494243 Vib (Bot) 4 0.138129D+01 0.140284 0.323016 Vib (Bot) 5 0.101970D+01 0.008472 0.019508 Vib (Bot) 6 0.822870D+00 -0.084669 -0.194957 Vib (Bot) 7 0.674437D+00 -0.171059 -0.393877 Vib (Bot) 8 0.615520D+00 -0.210758 -0.485288 Vib (Bot) 9 0.565684D+00 -0.247426 -0.569720 Vib (Bot) 10 0.448570D+00 -0.348169 -0.801690 Vib (Bot) 11 0.418046D+00 -0.378776 -0.872165 Vib (Bot) 12 0.387308D+00 -0.411943 -0.948535 Vib (Bot) 13 0.347962D+00 -0.458468 -1.055661 Vib (Bot) 14 0.286425D+00 -0.542990 -1.250280 Vib (Bot) 15 0.250371D+00 -0.601416 -1.384811 Vib (Bot) 16 0.249860D+00 -0.602304 -1.386855 Vib (V=0) 0.853028D+03 2.930963 6.748793 Vib (V=0) 1 0.472292D+01 0.674211 1.552428 Vib (V=0) 2 0.320677D+01 0.506067 1.165263 Vib (V=0) 3 0.221382D+01 0.345142 0.794718 Vib (V=0) 4 0.196900D+01 0.294245 0.677525 Vib (V=0) 5 0.163569D+01 0.213700 0.492063 Vib (V=0) 6 0.146287D+01 0.165205 0.380399 Vib (V=0) 7 0.133956D+01 0.126963 0.292343 Vib (V=0) 8 0.129301D+01 0.111602 0.256973 Vib (V=0) 9 0.125498D+01 0.098638 0.227121 Vib (V=0) 10 0.117173D+01 0.068826 0.158478 Vib (V=0) 11 0.115174D+01 0.061354 0.141272 Vib (V=0) 12 0.113246D+01 0.054023 0.124394 Vib (V=0) 13 0.110916D+01 0.044995 0.103604 Vib (V=0) 14 0.107623D+01 0.031904 0.073463 Vib (V=0) 15 0.105918D+01 0.024971 0.057498 Vib (V=0) 16 0.105895D+01 0.024877 0.057282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.787084D+06 5.896021 13.576091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003242 0.000005418 0.000002247 2 6 -0.000008369 0.000000445 -0.000006247 3 6 0.008528457 -0.003677189 0.003246806 4 6 -0.000011925 -0.000000706 -0.000013975 5 6 0.000005383 0.000009061 0.000001130 6 6 0.003604833 -0.000145363 0.004427747 7 1 -0.000005859 -0.000005067 0.000000770 8 1 0.000011049 -0.000005970 0.000007959 9 1 -0.000007279 0.000003472 0.000002337 10 1 0.000005848 0.000000233 0.000000381 11 6 0.000001711 -0.000005454 -0.000005318 12 1 -0.000001215 -0.000003010 0.000001225 13 6 0.000004817 -0.000001951 0.000004128 14 1 -0.000000088 0.000003098 0.000001122 15 1 -0.000000602 -0.000002048 0.000003162 16 1 -0.000000259 0.000000381 -0.000002296 17 16 -0.003690688 0.000075497 -0.004394927 18 8 0.000080215 0.000045627 -0.000040280 19 8 -0.008512788 0.003703527 -0.003235971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008528457 RMS 0.002131747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007427234 RMS 0.001041391 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 --- 0.00164 0.00700 0.00950 0.01051 0.01195 Eigenvalues --- 0.01726 0.01840 0.01904 0.02085 0.02266 Eigenvalues --- 0.02384 0.02831 0.02980 0.03072 0.04300 Eigenvalues --- 0.04404 0.06130 0.08136 0.08537 0.08595 Eigenvalues --- 0.09481 0.10217 0.10552 0.10649 0.10810 Eigenvalues --- 0.10992 0.11220 0.13576 0.14608 0.15936 Eigenvalues --- 0.17160 0.25599 0.26358 0.26853 0.26927 Eigenvalues --- 0.27306 0.27880 0.27946 0.28085 0.33023 Eigenvalues --- 0.37284 0.37837 0.42157 0.46935 0.52305 Eigenvalues --- 0.57931 0.65083 0.75264 0.766421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 71.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066638 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70714 0.00012 0.00000 0.00003 0.00003 2.70717 R2 2.58873 0.00016 0.00000 -0.00002 -0.00002 2.58871 R3 2.06297 0.00001 0.00000 0.00001 0.00001 2.06299 R4 2.58711 -0.00004 0.00000 0.00000 0.00000 2.58711 R5 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R6 2.80433 -0.00042 0.00000 -0.00001 -0.00001 2.80432 R7 2.06204 -0.00001 0.00000 -0.00002 -0.00002 2.06202 R8 3.91075 0.00743 0.00000 0.00000 0.00000 3.91075 R9 2.81170 -0.00003 0.00000 0.00002 0.00002 2.81172 R10 2.53421 0.00000 0.00000 0.00001 0.00001 2.53422 R11 4.74573 0.00240 0.00000 -0.00057 -0.00057 4.74516 R12 2.79113 -0.00001 0.00000 0.00003 0.00003 2.79116 R13 2.53607 -0.00001 0.00000 -0.00001 -0.00001 2.53606 R14 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R15 4.54008 0.00545 0.00000 0.00000 0.00000 4.54008 R16 2.04023 0.00000 0.00000 -0.00001 -0.00001 2.04022 R17 2.03973 0.00000 0.00000 0.00001 0.00001 2.03974 R18 2.04224 0.00000 0.00000 -0.00001 -0.00001 2.04222 R19 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R20 2.69074 -0.00010 0.00000 -0.00030 -0.00030 2.69044 R21 2.73406 -0.00006 0.00000 -0.00017 -0.00017 2.73389 A1 2.09682 0.00013 0.00000 0.00000 0.00000 2.09682 A2 2.06679 -0.00005 0.00000 -0.00004 -0.00004 2.06675 A3 2.11301 -0.00007 0.00000 0.00004 0.00004 2.11306 A4 2.07285 -0.00008 0.00000 0.00003 0.00003 2.07288 A5 2.07721 0.00002 0.00000 -0.00001 -0.00001 2.07720 A6 2.12325 0.00006 0.00000 0.00002 0.00002 2.12327 A7 2.11209 0.00005 0.00000 0.00004 0.00004 2.11213 A8 2.11954 0.00001 0.00000 -0.00002 -0.00002 2.11953 A9 1.65372 0.00079 0.00000 0.00004 0.00004 1.65377 A10 2.03752 0.00001 0.00000 0.00001 0.00001 2.03752 A11 1.67082 0.00018 0.00000 0.00006 0.00006 1.67088 A12 2.02384 0.00038 0.00000 0.00001 0.00001 2.02385 A13 2.10233 -0.00073 0.00000 0.00002 0.00002 2.10235 A14 2.15684 0.00034 0.00000 -0.00004 -0.00004 2.15680 A15 1.57194 -0.00026 0.00000 0.00028 0.00028 1.57222 A16 2.13812 -0.00094 0.00000 -0.00037 -0.00037 2.13775 A17 2.01952 -0.00016 0.00000 0.00004 0.00004 2.01956 A18 2.15145 0.00008 0.00000 0.00000 0.00000 2.15146 A19 2.11213 0.00007 0.00000 -0.00005 -0.00005 2.11209 A20 2.11727 -0.00009 0.00000 -0.00006 -0.00006 2.11722 A21 2.10439 -0.00001 0.00000 0.00005 0.00005 2.10444 A22 2.03245 0.00008 0.00000 -0.00002 -0.00002 2.03243 A23 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A24 2.15467 0.00000 0.00000 -0.00003 -0.00003 2.15464 A25 1.97060 0.00000 0.00000 0.00003 0.00003 1.97063 A26 2.15286 0.00000 0.00000 0.00002 0.00002 2.15287 A27 2.15772 0.00000 0.00000 0.00001 0.00001 2.15774 A28 1.97260 0.00000 0.00000 -0.00003 -0.00003 1.97257 A29 2.28446 0.00005 0.00000 0.00079 0.00079 2.28526 A30 2.06169 0.00014 0.00000 0.00010 0.00010 2.06179 A31 1.75444 0.00047 0.00000 -0.00002 -0.00002 1.75443 D1 -0.00409 0.00003 0.00000 -0.00040 -0.00040 -0.00449 D2 -2.99765 0.00005 0.00000 -0.00068 -0.00068 -2.99833 D3 3.01601 0.00009 0.00000 -0.00036 -0.00036 3.01565 D4 0.02245 0.00010 0.00000 -0.00064 -0.00064 0.02181 D5 -0.36570 0.00012 0.00000 0.00012 0.00012 -0.36558 D6 3.04173 0.00019 0.00000 0.00019 0.00019 3.04192 D7 2.90066 0.00006 0.00000 0.00008 0.00008 2.90074 D8 0.02490 0.00013 0.00000 0.00015 0.00015 0.02505 D9 0.40209 -0.00049 0.00000 0.00004 0.00004 0.40214 D10 -2.92458 0.00000 0.00000 0.00021 0.00021 -2.92437 D11 -1.18471 0.00072 0.00000 0.00030 0.00030 -1.18441 D12 -2.89160 -0.00052 0.00000 0.00033 0.00033 -2.89127 D13 0.06491 -0.00002 0.00000 0.00050 0.00050 0.06541 D14 1.80478 0.00070 0.00000 0.00059 0.00059 1.80537 D15 -0.41940 0.00073 0.00000 0.00061 0.00061 -0.41879 D16 2.70250 0.00004 0.00000 0.00051 0.00051 2.70302 D17 2.89892 0.00025 0.00000 0.00045 0.00045 2.89937 D18 -0.26236 -0.00044 0.00000 0.00036 0.00036 -0.26201 D19 0.93024 -0.00018 0.00000 0.00014 0.00014 0.93037 D20 3.06482 -0.00001 0.00000 0.00014 0.00014 3.06496 D21 0.05770 -0.00058 0.00000 -0.00085 -0.00085 0.05685 D22 -3.09771 -0.00070 0.00000 -0.00097 -0.00097 -3.09869 D23 -3.06351 0.00014 0.00000 -0.00075 -0.00075 -3.06426 D24 0.06426 0.00002 0.00000 -0.00087 -0.00087 0.06338 D25 0.94686 0.00142 0.00000 -0.00049 -0.00049 0.94637 D26 -2.20856 0.00130 0.00000 -0.00061 -0.00061 -2.20917 D27 0.02873 0.00084 0.00000 0.00002 0.00002 0.02876 D28 -3.11144 0.00084 0.00000 -0.00007 -0.00007 -3.11150 D29 -3.13411 0.00010 0.00000 -0.00008 -0.00008 -3.13419 D30 0.00890 0.00009 0.00000 -0.00017 -0.00017 0.00873 D31 -1.12476 -0.00093 0.00000 -0.00006 -0.00006 -1.12483 D32 2.01825 -0.00094 0.00000 -0.00015 -0.00015 2.01810 D33 0.03269 0.00005 0.00000 0.00045 0.00045 0.03313 D34 -2.25432 0.00034 0.00000 0.00046 0.00046 -2.25386 D35 0.32264 0.00017 0.00000 0.00054 0.00054 0.32317 D36 -3.07436 0.00010 0.00000 0.00047 0.00047 -3.07389 D37 -2.80547 0.00029 0.00000 0.00066 0.00066 -2.80481 D38 0.08072 0.00021 0.00000 0.00059 0.00059 0.08131 D39 -0.00023 0.00006 0.00000 0.00004 0.00004 -0.00019 D40 -3.12894 0.00007 0.00000 0.00009 0.00009 -3.12885 D41 3.12683 -0.00006 0.00000 -0.00009 -0.00009 3.12674 D42 -0.00188 -0.00006 0.00000 -0.00004 -0.00004 -0.00192 D43 -1.90790 -0.00020 0.00000 -0.00108 -0.00108 -1.90898 D44 -2.49722 0.00017 0.00000 -0.00112 -0.00112 -2.49833 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:03:52 2017.