Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8948. 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 29-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.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 -0.13213 1.91759 -1.7473 C 0.12591 -0.14353 -2.95344 C -0.72005 0.81477 -2.4002 H -0.76422 2.60575 -1.18522 H -1.78928 0.6452 -2.33685 H -0.25958 -1.11051 -3.28236 O 0.82726 -0.81713 -1.25251 S 1.61164 0.1211 -0.43407 O 1.39309 0.60905 0.88823 C 1.24961 2.03073 -1.69792 H 1.71848 2.82597 -1.11756 C 1.46351 0.26408 -3.46128 C 2.03921 -0.39332 -4.47713 H 3.00108 -0.12405 -4.89195 H 1.59176 -1.24755 -4.9648 C 2.07123 1.43426 -2.77394 C 3.26874 1.94192 -3.10188 H 3.71054 2.79035 -2.60042 H 3.89456 1.54195 -3.88541 Add virtual bond connecting atoms O7 and C2 Dist= 3.70D+00. The following ModRedundant input section has been read: B 2 7 F B 8 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 estimate D2E/DX2 ! ! R2 R(1,4) 1.0904 estimate D2E/DX2 ! ! R3 R(1,10) 1.3872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,6) 1.0917 estimate D2E/DX2 ! ! R6 R(2,7) 1.9593 Frozen ! ! R7 R(2,12) 1.4877 estimate D2E/DX2 ! ! R8 R(3,5) 1.0844 estimate D2E/DX2 ! ! R9 R(7,8) 1.4715 estimate D2E/DX2 ! ! R10 R(8,9) 1.4263 estimate D2E/DX2 ! ! R11 R(8,10) 2.3184 Frozen ! ! R12 R(10,11) 1.0904 estimate D2E/DX2 ! ! R13 R(10,16) 1.4794 estimate D2E/DX2 ! ! R14 R(12,13) 1.34 estimate D2E/DX2 ! ! R15 R(12,16) 1.487 estimate D2E/DX2 ! ! R16 R(13,14) 1.0816 estimate D2E/DX2 ! ! R17 R(13,15) 1.0806 estimate D2E/DX2 ! ! R18 R(16,17) 1.3414 estimate D2E/DX2 ! ! R19 R(17,18) 1.08 estimate D2E/DX2 ! ! R20 R(17,19) 1.0796 estimate D2E/DX2 ! ! A1 A(3,1,4) 119.3791 estimate D2E/DX2 ! ! A2 A(3,1,10) 119.7076 estimate D2E/DX2 ! ! A3 A(4,1,10) 120.5009 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.971 estimate D2E/DX2 ! ! A5 A(3,2,7) 96.2649 estimate D2E/DX2 ! ! A6 A(3,2,12) 119.5486 estimate D2E/DX2 ! ! A7 A(6,2,7) 94.7866 estimate D2E/DX2 ! ! A8 A(6,2,12) 117.2143 estimate D2E/DX2 ! ! A9 A(7,2,12) 93.9393 estimate D2E/DX2 ! ! A10 A(1,3,2) 117.9559 estimate D2E/DX2 ! ! A11 A(1,3,5) 120.4215 estimate D2E/DX2 ! ! A12 A(2,3,5) 120.9612 estimate D2E/DX2 ! ! A13 A(2,7,8) 117.0293 estimate D2E/DX2 ! ! A14 A(7,8,9) 130.6982 estimate D2E/DX2 ! ! A15 A(1,10,11) 120.4439 estimate D2E/DX2 ! ! A16 A(1,10,16) 119.6297 estimate D2E/DX2 ! ! A17 A(11,10,16) 116.2533 estimate D2E/DX2 ! ! A18 A(2,12,13) 120.7077 estimate D2E/DX2 ! ! A19 A(2,12,16) 115.1691 estimate D2E/DX2 ! ! A20 A(13,12,16) 124.1194 estimate D2E/DX2 ! ! A21 A(12,13,14) 123.4155 estimate D2E/DX2 ! ! A22 A(12,13,15) 123.5074 estimate D2E/DX2 ! ! A23 A(14,13,15) 113.0771 estimate D2E/DX2 ! ! A24 A(10,16,12) 115.2463 estimate D2E/DX2 ! ! A25 A(10,16,17) 121.4014 estimate D2E/DX2 ! ! A26 A(12,16,17) 123.3457 estimate D2E/DX2 ! ! A27 A(16,17,18) 123.2968 estimate D2E/DX2 ! ! A28 A(16,17,19) 123.6918 estimate D2E/DX2 ! ! A29 A(18,17,19) 113.0091 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -171.3828 estimate D2E/DX2 ! ! D2 D(4,1,3,5) -0.6134 estimate D2E/DX2 ! ! D3 D(10,1,3,2) 1.285 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 172.0544 estimate D2E/DX2 ! ! D5 D(3,1,10,11) -174.2315 estimate D2E/DX2 ! ! D6 D(3,1,10,16) 28.1687 estimate D2E/DX2 ! ! D7 D(4,1,10,11) -1.6473 estimate D2E/DX2 ! ! D8 D(4,1,10,16) -159.2471 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 167.1042 estimate D2E/DX2 ! ! D10 D(6,2,3,5) -3.613 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 67.6771 estimate D2E/DX2 ! ! D12 D(7,2,3,5) -103.0401 estimate D2E/DX2 ! ! D13 D(12,2,3,1) -30.4679 estimate D2E/DX2 ! ! D14 D(12,2,3,5) 158.8148 estimate D2E/DX2 ! ! D15 D(3,2,7,8) -64.1962 estimate D2E/DX2 ! ! D16 D(6,2,7,8) 173.8861 estimate D2E/DX2 ! ! D17 D(12,2,7,8) 56.1258 estimate D2E/DX2 ! ! D18 D(3,2,12,13) -150.001 estimate D2E/DX2 ! ! D19 D(3,2,12,16) 29.3109 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 13.076 estimate D2E/DX2 ! ! D21 D(6,2,12,16) -167.6121 estimate D2E/DX2 ! ! D22 D(7,2,12,13) 110.5147 estimate D2E/DX2 ! ! D23 D(7,2,12,16) -70.1733 estimate D2E/DX2 ! ! D24 D(2,7,8,9) 119.84 estimate D2E/DX2 ! ! D25 D(1,10,16,12) -27.3107 estimate D2E/DX2 ! ! D26 D(1,10,16,17) 151.7854 estimate D2E/DX2 ! ! D27 D(11,10,16,12) 174.1782 estimate D2E/DX2 ! ! D28 D(11,10,16,17) -6.7257 estimate D2E/DX2 ! ! D29 D(2,12,13,14) 178.8943 estimate D2E/DX2 ! ! D30 D(2,12,13,15) -1.2263 estimate D2E/DX2 ! ! D31 D(16,12,13,14) -0.3535 estimate D2E/DX2 ! ! D32 D(16,12,13,15) 179.5259 estimate D2E/DX2 ! ! D33 D(2,12,16,10) -0.7108 estimate D2E/DX2 ! ! D34 D(2,12,16,17) -179.7873 estimate D2E/DX2 ! ! D35 D(13,12,16,10) 178.5746 estimate D2E/DX2 ! ! D36 D(13,12,16,17) -0.5019 estimate D2E/DX2 ! ! D37 D(10,16,17,18) 1.1408 estimate D2E/DX2 ! ! D38 D(10,16,17,19) -179.4503 estimate D2E/DX2 ! ! D39 D(12,16,17,18) -179.8378 estimate D2E/DX2 ! ! D40 D(12,16,17,19) -0.429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132132 1.917595 -1.747299 2 6 0 0.125911 -0.143534 -2.953436 3 6 0 -0.720052 0.814767 -2.400197 4 1 0 -0.764216 2.605751 -1.185220 5 1 0 -1.789278 0.645201 -2.336849 6 1 0 -0.259585 -1.110510 -3.282359 7 8 0 0.827259 -0.817134 -1.252505 8 16 0 1.611640 0.121102 -0.434074 9 8 0 1.393086 0.609052 0.888233 10 6 0 1.249614 2.030730 -1.697917 11 1 0 1.718482 2.825973 -1.117557 12 6 0 1.463511 0.264076 -3.461277 13 6 0 2.039214 -0.393324 -4.477128 14 1 0 3.001084 -0.124053 -4.891946 15 1 0 1.591759 -1.247553 -4.964799 16 6 0 2.071232 1.434259 -2.773940 17 6 0 3.268743 1.941917 -3.101876 18 1 0 3.710537 2.790347 -2.600418 19 1 0 3.894562 1.541953 -3.885406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402000 0.000000 3 C 1.410019 1.392863 0.000000 4 H 1.090423 3.387843 2.164658 0.000000 5 H 2.170872 2.161072 1.084440 2.494145 0.000000 6 H 3.397363 1.091714 2.167241 4.296887 2.513259 7 O 2.940067 1.959284 2.524772 3.775376 3.187553 8 S 2.827134 2.936768 3.127875 3.518863 3.932109 9 O 3.314303 4.114673 3.914262 3.597217 4.530994 10 C 1.387250 2.750720 2.418956 2.156159 3.400410 11 H 2.155574 3.837278 3.411241 2.493365 4.306602 12 C 2.866692 1.487690 2.489397 3.953055 3.462691 13 C 4.184144 2.458609 3.658780 5.262160 4.507402 14 H 4.886121 3.467683 4.575702 5.947195 5.483415 15 H 4.831384 2.722710 4.021793 5.889295 4.681886 16 C 2.478391 2.511160 2.883526 3.454880 3.964492 17 C 3.660795 3.774723 4.203963 4.514311 5.277339 18 H 4.031825 4.645624 4.855216 4.696837 5.909237 19 H 4.574590 4.232277 4.901969 5.488796 5.958878 6 7 8 9 10 6 H 0.000000 7 O 2.321122 0.000000 8 S 3.623683 1.471519 0.000000 9 O 4.804378 2.633804 1.426309 0.000000 10 C 3.828253 2.913264 2.318414 2.954644 0.000000 11 H 4.908667 3.752961 2.791934 3.007293 1.090443 12 C 2.211460 2.540178 3.034195 4.363737 2.505246 13 C 2.688178 3.470827 4.098016 5.496302 3.771408 14 H 3.767735 4.295510 4.675818 6.044300 4.232323 15 H 2.505366 3.814557 4.732978 6.143650 4.640767 16 C 3.488129 2.988478 2.722238 3.814755 1.479412 17 C 4.668938 4.122302 3.630224 4.606038 2.460867 18 H 5.607459 4.810829 4.027814 4.722214 2.729041 19 H 4.965497 4.680364 4.375185 5.469489 3.466952 11 12 13 14 15 11 H 0.000000 12 C 3.481573 0.000000 13 C 4.664061 1.339986 0.000000 14 H 4.959207 2.135788 1.081562 0.000000 15 H 5.604547 2.135896 1.080623 1.803817 0.000000 16 C 2.192010 1.486972 2.498386 2.789070 3.495980 17 C 2.668780 2.490619 2.975973 2.746675 4.056535 18 H 2.483632 3.488875 4.055999 3.774672 5.136551 19 H 3.747668 2.779004 2.745497 2.141729 3.774829 16 17 18 19 16 C 0.000000 17 C 1.341376 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138103 1.079602 1.800985 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 0.493087 -0.477983 1.777009 2 6 0 -0.736116 -1.545733 0.011060 3 6 0 -0.006009 -1.659729 1.191745 4 1 0 1.183435 -0.547855 2.618175 5 1 0 0.300390 -2.630039 1.566748 6 1 0 -0.966347 -2.424654 -0.594193 7 8 0 0.760769 -0.962425 -1.110492 8 16 0 1.376427 0.333391 -0.783084 9 8 0 2.712738 0.659315 -0.405720 10 6 0 0.225106 0.748154 1.186047 11 1 0 0.681392 1.659671 1.573355 12 6 0 -1.537045 -0.317563 -0.240602 13 6 0 -2.656322 -0.369205 -0.975526 14 1 0 -3.280539 0.492058 -1.171371 15 1 0 -3.027153 -1.274332 -1.434846 16 6 0 -1.009078 0.921773 0.388988 17 6 0 -1.603036 2.118797 0.272211 18 1 0 -1.217479 3.018964 0.727755 19 1 0 -2.508097 2.285755 -0.292174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4875191 0.9553487 0.8706484 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 347.1476990062 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) = 0.797201673896E-02 A.U. after 21 cycles NFock= 20 Conv=0.73D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.16747 -1.11091 -1.07155 -1.01904 -0.99456 Alpha occ. eigenvalues -- -0.90154 -0.85164 -0.77537 -0.74748 -0.72012 Alpha occ. eigenvalues -- -0.63617 -0.61193 -0.60371 -0.58491 -0.54678 Alpha occ. eigenvalues -- -0.54442 -0.52699 -0.52172 -0.51625 -0.49383 Alpha occ. eigenvalues -- -0.47420 -0.45741 -0.44559 -0.43635 -0.42819 Alpha occ. eigenvalues -- -0.40619 -0.37616 -0.34875 -0.31274 Alpha virt. eigenvalues -- -0.03413 -0.01398 0.01081 0.02516 0.04731 Alpha virt. eigenvalues -- 0.07994 0.09964 0.12985 0.13393 0.14808 Alpha virt. eigenvalues -- 0.16386 0.16996 0.18528 0.19202 0.20247 Alpha virt. eigenvalues -- 0.20703 0.20819 0.21081 0.21540 0.21953 Alpha virt. eigenvalues -- 0.22200 0.22636 0.23319 0.27464 0.28541 Alpha virt. eigenvalues -- 0.29065 0.29738 0.32734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996964 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.880322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.342800 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828978 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855107 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.623385 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.816359 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.618979 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.351492 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827209 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.019865 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.321286 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841706 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.902925 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.401206 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837477 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838899 Mulliken charges: 1 1 C 0.003036 2 C 0.119678 3 C -0.342800 4 H 0.144561 5 H 0.171022 6 H 0.144893 7 O -0.623385 8 S 1.183641 9 O -0.618979 10 C -0.351492 11 H 0.172791 12 C -0.019865 13 C -0.321286 14 H 0.160398 15 H 0.158294 16 C 0.097075 17 C -0.401206 18 H 0.162523 19 H 0.161101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147597 2 C 0.264572 3 C -0.171778 7 O -0.623385 8 S 1.183641 9 O -0.618979 10 C -0.178701 12 C -0.019865 13 C -0.002594 16 C 0.097075 17 C -0.077582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5996 Y= -0.1100 Z= -0.0332 Tot= 2.6021 N-N= 3.471476990062D+02 E-N=-6.225376269200D+02 KE=-3.447789477681D+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 0.003984779 0.001547785 0.002721649 2 6 -0.007096234 0.004464176 -0.000694570 3 6 0.002703855 -0.006714547 -0.003144408 4 1 -0.000211441 0.000132879 0.000805019 5 1 -0.000305184 -0.000148363 0.000367483 6 1 0.000233862 -0.000089742 0.000570907 7 8 0.005203789 0.003182254 -0.000780108 8 16 -0.003269961 -0.001467199 0.000474767 9 8 -0.001194325 -0.000473731 0.000471638 10 6 0.000123569 0.000425095 -0.004707883 11 1 -0.000411364 0.000163492 0.000830773 12 6 -0.000426767 -0.001344425 0.002275376 13 6 0.000264962 -0.000044608 0.000385859 14 1 -0.000201158 0.000173598 -0.000295060 15 1 -0.000117223 -0.000097232 -0.000072194 16 6 0.000238154 0.000696832 0.000433297 17 6 0.001096099 -0.001097096 0.001131459 18 1 -0.000342036 0.000209960 -0.000679984 19 1 -0.000273374 0.000480872 -0.000094020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007096234 RMS 0.002090138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006206341 RMS 0.001495336 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.01027 0.01407 0.01663 0.01890 Eigenvalues --- 0.02093 0.02158 0.02189 0.02864 0.02864 Eigenvalues --- 0.02883 0.02883 0.03551 0.04050 0.04318 Eigenvalues --- 0.11523 0.14371 0.14907 0.15657 0.15900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16547 Eigenvalues --- 0.19411 0.21497 0.23251 0.24996 0.24998 Eigenvalues --- 0.25000 0.32156 0.32552 0.34162 0.34615 Eigenvalues --- 0.34761 0.34764 0.35463 0.35806 0.35919 Eigenvalues --- 0.35990 0.36042 0.42447 0.44159 0.46903 Eigenvalues --- 0.56898 0.57208 0.86847 1.073461000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.13173962D-03 EMin= 2.44420007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10355064 RMS(Int)= 0.04858934 Iteration 2 RMS(Cart)= 0.08054587 RMS(Int)= 0.01454205 Iteration 3 RMS(Cart)= 0.02027585 RMS(Int)= 0.00815908 Iteration 4 RMS(Cart)= 0.00141043 RMS(Int)= 0.00814072 Iteration 5 RMS(Cart)= 0.00005627 RMS(Int)= 0.00814070 Iteration 6 RMS(Cart)= 0.00000277 RMS(Int)= 0.00814070 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00814070 Iteration 1 RMS(Cart)= 0.00385342 RMS(Int)= 0.00086076 Iteration 2 RMS(Cart)= 0.00040773 RMS(Int)= 0.00090053 Iteration 3 RMS(Cart)= 0.00004311 RMS(Int)= 0.00090916 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00091012 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00091022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 0.00426 0.00000 0.01011 0.00439 2.66894 R2 2.06060 0.00062 0.00000 0.00176 0.00176 2.06236 R3 2.62152 -0.00100 0.00000 -0.00157 -0.00487 2.61665 R4 2.63213 -0.00621 0.00000 -0.01310 -0.01574 2.61639 R5 2.06304 -0.00018 0.00000 -0.00050 -0.00050 2.06254 R6 3.70251 -0.00064 0.00000 0.00000 0.00000 3.70251 R7 2.81133 -0.00012 0.00000 0.00015 -0.00356 2.80777 R8 2.04929 0.00035 0.00000 0.00096 0.00096 2.05025 R9 2.78077 -0.00298 0.00000 -0.00356 -0.00109 2.77968 R10 2.69533 0.00046 0.00000 0.00042 0.00045 2.69579 R11 4.38117 0.00077 0.00000 0.00000 0.00000 4.38117 R12 2.06064 0.00038 0.00000 0.00109 0.00109 2.06173 R13 2.79568 -0.00224 0.00000 -0.00661 -0.00447 2.79121 R14 2.53221 -0.00005 0.00000 -0.00009 -0.00009 2.53212 R15 2.80997 -0.00057 0.00000 -0.00143 -0.00331 2.80666 R16 2.04386 -0.00002 0.00000 -0.00006 -0.00006 2.04379 R17 2.04208 0.00016 0.00000 0.00043 0.00043 2.04252 R18 2.53483 0.00019 0.00000 0.00033 0.00033 2.53516 R19 2.04097 -0.00029 0.00000 -0.00079 -0.00079 2.04018 R20 2.04015 -0.00027 0.00000 -0.00073 -0.00073 2.03942 A1 2.08356 -0.00014 0.00000 -0.00219 -0.00091 2.08265 A2 2.08929 0.00055 0.00000 0.00766 0.00498 2.09427 A3 2.10314 -0.00036 0.00000 -0.00389 -0.00311 2.10002 A4 2.11134 0.00122 0.00000 0.01099 0.00494 2.11628 A5 1.68014 -0.00295 0.00000 -0.01758 -0.02983 1.65031 A6 2.08652 0.00093 0.00000 0.00681 0.01559 2.10211 A7 1.65434 0.00071 0.00000 -0.00794 0.01286 1.66720 A8 2.04577 -0.00175 0.00000 -0.01177 -0.01274 2.03303 A9 1.63955 0.00094 0.00000 0.00552 -0.00991 1.62964 A10 2.05872 -0.00146 0.00000 -0.00273 -0.00586 2.05286 A11 2.10175 0.00076 0.00000 0.00115 0.00078 2.10253 A12 2.11117 0.00067 0.00000 0.00110 0.00368 2.11486 A13 2.04255 0.00352 0.00000 0.02413 -0.03188 2.01066 A14 2.28111 -0.00347 0.00000 -0.01353 -0.01353 2.26758 A15 2.10214 -0.00092 0.00000 -0.00244 -0.00465 2.09749 A16 2.08793 0.00082 0.00000 0.00955 0.01198 2.09991 A17 2.02900 0.00050 0.00000 0.00704 0.00535 2.03435 A18 2.10675 -0.00111 0.00000 -0.00642 -0.00322 2.10353 A19 2.01008 0.00189 0.00000 0.01147 0.00464 2.01472 A20 2.16629 -0.00078 0.00000 -0.00523 -0.00162 2.16468 A21 2.15401 0.00013 0.00000 0.00081 0.00080 2.15480 A22 2.15561 -0.00011 0.00000 -0.00066 -0.00067 2.15494 A23 1.97357 -0.00002 0.00000 -0.00014 -0.00015 1.97342 A24 2.01143 -0.00178 0.00000 -0.00392 -0.00473 2.00669 A25 2.11885 0.00099 0.00000 0.00232 0.00275 2.12160 A26 2.15279 0.00079 0.00000 0.00164 0.00206 2.15485 A27 2.15193 0.00008 0.00000 0.00052 0.00041 2.15234 A28 2.15883 0.00010 0.00000 0.00067 0.00056 2.15939 A29 1.97238 -0.00017 0.00000 -0.00095 -0.00106 1.97132 D1 -2.99119 0.00049 0.00000 0.00942 0.01050 -2.98070 D2 -0.01071 0.00034 0.00000 0.00619 0.00149 -0.00922 D3 0.02243 0.00087 0.00000 0.02307 0.01903 0.04146 D4 3.00292 0.00072 0.00000 0.01983 0.01002 3.01293 D5 -3.04091 0.00017 0.00000 -0.00179 0.00028 -3.04064 D6 0.49164 -0.00110 0.00000 -0.04466 -0.04011 0.45153 D7 -0.02875 0.00057 0.00000 0.01216 0.00907 -0.01968 D8 -2.77939 -0.00070 0.00000 -0.03071 -0.03132 -2.81071 D9 2.91652 -0.00020 0.00000 -0.00059 -0.00906 2.90746 D10 -0.06306 -0.00006 0.00000 0.00267 0.00030 -0.06275 D11 1.18119 0.00054 0.00000 0.01752 -0.00655 1.17464 D12 -1.79839 0.00069 0.00000 0.02078 0.00282 -1.79557 D13 -0.53177 0.00101 0.00000 0.02012 0.02010 -0.51167 D14 2.77184 0.00115 0.00000 0.02338 0.02946 2.80131 D15 -1.12043 0.00400 0.00000 0.45544 0.44502 -0.67542 D16 3.03488 0.00312 0.00000 0.44861 0.44276 -2.80554 D17 0.97958 0.00468 0.00000 0.46076 0.45546 1.43504 D18 -2.61801 -0.00086 0.00000 -0.01927 -0.02374 -2.64176 D19 0.51157 -0.00099 0.00000 -0.03456 -0.03538 0.47619 D20 0.22822 0.00080 0.00000 0.00448 0.00685 0.23507 D21 -2.92538 0.00067 0.00000 -0.01081 -0.00479 -2.93017 D22 1.92885 0.00187 0.00000 -0.00321 0.01454 1.94338 D23 -1.22476 0.00173 0.00000 -0.01850 0.00290 -1.22186 D24 2.09160 -0.00019 0.00000 -0.00394 -0.00393 2.08767 D25 -0.47666 0.00067 0.00000 0.02665 0.02179 -0.45487 D26 2.64916 0.00103 0.00000 0.02933 0.02794 2.67709 D27 3.03998 -0.00023 0.00000 -0.01237 -0.01493 3.02506 D28 -0.11739 0.00013 0.00000 -0.00969 -0.00878 -0.12616 D29 3.12229 -0.00039 0.00000 -0.01779 -0.01581 3.10649 D30 -0.02140 -0.00003 0.00000 -0.00730 -0.00532 -0.02673 D31 -0.00617 -0.00027 0.00000 -0.00119 -0.00317 -0.00934 D32 3.13332 0.00010 0.00000 0.00929 0.00732 3.14064 D33 -0.01241 0.00102 0.00000 0.01326 0.01668 0.00427 D34 -3.13788 0.00066 0.00000 0.01051 0.01039 -3.12749 D35 3.11671 0.00088 0.00000 -0.00262 0.00457 3.12128 D36 -0.00876 0.00052 0.00000 -0.00537 -0.00172 -0.01048 D37 0.01991 -0.00080 0.00000 -0.01921 -0.02109 -0.00118 D38 -3.13200 0.00022 0.00000 0.01018 0.00829 -3.12370 D39 -3.13876 -0.00044 0.00000 -0.01636 -0.01447 3.12995 D40 -0.00749 0.00058 0.00000 0.01303 0.01491 0.00743 Item Value Threshold Converged? Maximum Force 0.006222 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 1.252511 0.001800 NO RMS Displacement 0.198323 0.001200 NO Predicted change in Energy=-4.688260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025114 1.887015 -1.685266 2 6 0 0.191297 -0.145027 -2.929745 3 6 0 -0.635620 0.781666 -2.317873 4 1 0 -0.631628 2.551344 -1.067319 5 1 0 -1.694886 0.587999 -2.185365 6 1 0 -0.185642 -1.119906 -3.244061 7 8 0 0.981138 -0.779918 -1.252886 8 16 0 1.242389 0.263143 -0.249172 9 8 0 0.730286 0.408924 1.074285 10 6 0 1.350201 2.040001 -1.734499 11 1 0 1.833810 2.838179 -1.169380 12 6 0 1.502241 0.271124 -3.491768 13 6 0 2.037317 -0.386241 -4.529553 14 1 0 2.971932 -0.105214 -4.995627 15 1 0 1.575648 -1.247317 -4.991778 16 6 0 2.126168 1.454467 -2.846565 17 6 0 3.299287 1.976368 -3.235367 18 1 0 3.745710 2.842983 -2.771409 19 1 0 3.886835 1.587025 -4.052621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.392646 0.000000 3 C 1.412340 1.384536 0.000000 4 H 1.091353 3.378795 2.166947 0.000000 5 H 2.173863 2.156180 1.084947 2.497052 0.000000 6 H 3.390750 1.091451 2.162471 4.291292 2.513084 7 O 2.883058 1.959283 2.487297 3.705773 3.146715 8 S 2.511152 2.908070 2.841708 3.068739 3.532981 9 O 3.220327 4.077945 3.675782 3.321331 4.066798 10 C 1.384673 2.747003 2.422234 2.152730 3.403549 11 H 2.150919 3.833570 3.412677 2.484165 4.306650 12 C 2.864850 1.485808 2.491813 3.953575 3.468244 13 C 4.184649 2.454661 3.660619 5.266853 4.513723 14 H 4.889760 3.464301 4.579449 5.956052 5.491567 15 H 4.829026 2.717250 4.019483 5.890949 4.684093 16 C 2.482685 2.511777 2.891305 3.460389 3.973462 17 C 3.669119 3.775358 4.213383 4.525828 5.288840 18 H 4.038897 4.646195 4.863206 4.706385 5.918486 19 H 4.582326 4.232949 4.910250 5.500768 5.969950 6 7 8 9 10 6 H 0.000000 7 O 2.332755 0.000000 8 S 3.594643 1.470942 0.000000 9 O 4.671655 2.625261 1.426549 0.000000 10 C 3.823952 2.884459 2.318414 3.306657 0.000000 11 H 4.903971 3.718152 2.797744 3.486127 1.091020 12 C 2.201198 2.527613 3.253001 4.632898 2.498007 13 C 2.670637 3.465118 4.401735 5.808926 3.764454 14 H 3.750714 4.292621 5.065160 6.491006 4.226928 15 H 2.484530 3.814606 4.988473 6.344675 4.633266 16 C 3.482795 2.973782 2.991114 4.291237 1.477046 17 C 4.661729 4.111102 4.010403 5.256401 2.460810 18 H 5.602091 4.803559 4.391340 5.459559 2.731011 19 H 4.956442 4.678035 4.817881 6.134891 3.466033 11 12 13 14 15 11 H 0.000000 12 C 3.477528 0.000000 13 C 4.661445 1.339938 0.000000 14 H 4.959743 2.136168 1.081529 0.000000 15 H 5.600773 2.135669 1.080853 1.803891 0.000000 16 C 2.193874 1.485218 2.495706 2.786824 3.493515 17 C 2.675564 2.490577 2.974796 2.745663 4.055621 18 H 2.494369 3.488056 4.054327 3.773294 5.135150 19 H 3.754114 2.780727 2.746263 2.142425 3.775858 16 17 18 19 16 C 0.000000 17 C 1.341550 0.000000 18 H 2.134606 1.079617 0.000000 19 H 2.138245 1.079215 1.799681 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 0.558850 0.189702 1.645141 2 6 0 -0.571562 -1.488908 0.368742 3 6 0 0.245403 -1.172163 1.440741 4 1 0 1.316627 0.458907 2.382946 5 1 0 0.757550 -1.945088 2.004124 6 1 0 -0.678511 -2.518655 0.023128 7 8 0 0.743629 -0.970318 -0.987772 8 16 0 1.531186 0.230636 -0.669761 9 8 0 2.940568 0.386302 -0.513394 10 6 0 0.013626 1.157164 0.818057 11 1 0 0.325700 2.198362 0.912083 12 6 0 -1.585903 -0.518111 -0.117357 13 6 0 -2.710047 -0.946562 -0.707409 14 1 0 -3.493355 -0.284259 -1.050178 15 1 0 -2.930679 -1.989980 -0.883033 16 6 0 -1.269625 0.911978 0.128988 17 6 0 -2.078792 1.920695 -0.228075 18 1 0 -1.851391 2.958933 -0.038541 19 1 0 -3.030191 1.780957 -0.717991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6902512 0.8754749 0.7959954 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 346.0623554944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989133 0.139233 0.000463 -0.047221 Ang= 16.91 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) = 0.178142588078E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0005 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 -0.000660770 0.011554933 -0.002556384 2 6 -0.004295557 -0.000423015 -0.007428764 3 6 -0.003894149 -0.004043920 -0.005746005 4 1 -0.000972658 0.000681131 -0.000351277 5 1 -0.000175653 0.000595565 -0.000305887 6 1 -0.000646622 -0.000190998 0.000116482 7 8 -0.000855196 0.006476700 0.008325987 8 16 0.022434187 -0.026492914 0.009911091 9 8 -0.003331962 0.005882002 -0.006961959 10 6 -0.008945957 0.010641874 -0.002346627 11 1 0.000911182 -0.000129028 0.000312708 12 6 -0.000611412 -0.000411331 0.001837939 13 6 0.000754952 0.000160857 -0.001045837 14 1 -0.000121756 -0.000346975 0.000153331 15 1 0.000154758 -0.000101104 0.000190421 16 6 0.000709819 -0.004688039 0.004898629 17 6 -0.000714195 0.001143489 0.001177820 18 1 0.000312212 -0.000141784 0.000123321 19 1 -0.000051225 -0.000167442 -0.000304988 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492914 RMS 0.005991804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025319747 RMS 0.007245523 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 9.84D-03 DEPred=-4.69D-03 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.84D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80767. Iteration 1 RMS(Cart)= 0.08759781 RMS(Int)= 0.03123173 Iteration 2 RMS(Cart)= 0.07198177 RMS(Int)= 0.00417081 Iteration 3 RMS(Cart)= 0.00482813 RMS(Int)= 0.00123151 Iteration 4 RMS(Cart)= 0.00002985 RMS(Int)= 0.00123144 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123144 Iteration 1 RMS(Cart)= 0.00057541 RMS(Int)= 0.00012591 Iteration 2 RMS(Cart)= 0.00005884 RMS(Int)= 0.00013156 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00013275 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66894 0.00142 -0.00354 0.00000 -0.00303 2.66590 R2 2.06236 0.00076 -0.00142 0.00000 -0.00142 2.06094 R3 2.61665 -0.00610 0.00393 0.00000 0.00393 2.62058 R4 2.61639 0.00524 0.01271 0.00000 0.01324 2.62964 R5 2.06254 0.00036 0.00040 0.00000 0.00040 2.06295 R6 3.70251 0.01112 0.00000 0.00000 0.00000 3.70251 R7 2.80777 -0.00454 0.00287 0.00000 0.00326 2.81103 R8 2.05025 0.00003 -0.00077 0.00000 -0.00077 2.04948 R9 2.77968 -0.00767 0.00088 0.00000 0.00042 2.78010 R10 2.69579 -0.00466 -0.00037 0.00000 -0.00037 2.69542 R11 4.38117 0.01345 0.00000 0.00000 0.00000 4.38117 R12 2.06173 0.00047 -0.00088 0.00000 -0.00088 2.06085 R13 2.79121 0.00581 0.00361 0.00000 0.00370 2.79491 R14 2.53212 0.00100 0.00007 0.00000 0.00007 2.53219 R15 2.80666 0.00527 0.00268 0.00000 0.00322 2.80988 R16 2.04379 -0.00026 0.00005 0.00000 0.00005 2.04384 R17 2.04252 -0.00007 -0.00035 0.00000 -0.00035 2.04216 R18 2.53516 -0.00036 -0.00027 0.00000 -0.00027 2.53490 R19 2.04018 0.00007 0.00064 0.00000 0.00064 2.04082 R20 2.03942 0.00026 0.00059 0.00000 0.00059 2.04001 A1 2.08265 0.00274 0.00073 0.00000 0.00064 2.08329 A2 2.09427 -0.00656 -0.00402 0.00000 -0.00382 2.09045 A3 2.10002 0.00327 0.00252 0.00000 0.00249 2.10251 A4 2.11628 -0.00819 -0.00399 0.00000 -0.00351 2.11277 A5 1.65031 0.02524 0.02410 0.00000 0.02630 1.67661 A6 2.10211 -0.00028 -0.01259 0.00000 -0.01390 2.08820 A7 1.66720 -0.00041 -0.01039 0.00000 -0.01350 1.65370 A8 2.03303 0.00830 0.01029 0.00000 0.01087 2.04390 A9 1.62964 -0.02532 0.00800 0.00000 0.00993 1.63957 A10 2.05286 0.00771 0.00473 0.00000 0.00558 2.05844 A11 2.10253 -0.00527 -0.00063 0.00000 -0.00080 2.10173 A12 2.11486 -0.00239 -0.00298 0.00000 -0.00352 2.11134 A13 2.01066 0.01436 0.02575 0.00000 0.03457 2.04524 A14 2.26758 0.00640 0.01093 0.00000 0.01093 2.27851 A15 2.09749 0.00100 0.00376 0.00000 0.00408 2.10157 A16 2.09991 -0.00057 -0.00968 0.00000 -0.01003 2.08989 A17 2.03435 -0.00060 -0.00432 0.00000 -0.00407 2.03028 A18 2.10353 0.00431 0.00260 0.00000 0.00230 2.10582 A19 2.01472 -0.00759 -0.00375 0.00000 -0.00310 2.01162 A20 2.16468 0.00328 0.00131 0.00000 0.00096 2.16564 A21 2.15480 0.00024 -0.00064 0.00000 -0.00064 2.15416 A22 2.15494 -0.00012 0.00054 0.00000 0.00054 2.15548 A23 1.97342 -0.00012 0.00012 0.00000 0.00012 1.97354 A24 2.00669 0.00669 0.00382 0.00000 0.00413 2.01082 A25 2.12160 -0.00469 -0.00222 0.00000 -0.00238 2.11922 A26 2.15485 -0.00202 -0.00166 0.00000 -0.00181 2.15303 A27 2.15234 0.00037 -0.00033 0.00000 -0.00031 2.15203 A28 2.15939 -0.00039 -0.00045 0.00000 -0.00043 2.15895 A29 1.97132 0.00002 0.00086 0.00000 0.00087 1.97219 D1 -2.98070 -0.00242 -0.00848 0.00000 -0.00866 -2.98936 D2 -0.00922 -0.00227 -0.00120 0.00000 -0.00058 -0.00980 D3 0.04146 -0.00746 -0.01537 0.00000 -0.01486 0.02660 D4 3.01293 -0.00730 -0.00809 0.00000 -0.00678 3.00616 D5 -3.04064 0.00306 -0.00022 0.00000 -0.00052 -3.04115 D6 0.45153 0.00372 0.03240 0.00000 0.03173 0.48326 D7 -0.01968 -0.00207 -0.00732 0.00000 -0.00692 -0.02660 D8 -2.81071 -0.00141 0.02530 0.00000 0.02533 -2.78538 D9 2.90746 0.00059 0.00732 0.00000 0.00847 2.91592 D10 -0.06275 0.00073 -0.00025 0.00000 0.00005 -0.06271 D11 1.17464 -0.01330 0.00529 0.00000 0.00862 1.18326 D12 -1.79557 -0.01316 -0.00228 0.00000 0.00021 -1.79536 D13 -0.51167 0.00118 -0.01623 0.00000 -0.01628 -0.52796 D14 2.80131 0.00132 -0.02380 0.00000 -0.02470 2.77660 D15 -0.67542 -0.01895 -0.35943 0.00000 -0.35911 -1.03453 D16 -2.80554 -0.01470 -0.35761 0.00000 -0.35761 3.12003 D17 1.43504 -0.01954 -0.36786 0.00000 -0.36834 1.06669 D18 -2.64176 0.00220 0.01918 0.00000 0.01985 -2.62190 D19 0.47619 0.00277 0.02858 0.00000 0.02867 0.50486 D20 0.23507 0.00029 -0.00553 0.00000 -0.00596 0.22911 D21 -2.93017 0.00086 0.00387 0.00000 0.00286 -2.92731 D22 1.94338 -0.01205 -0.01174 0.00000 -0.01461 1.92877 D23 -1.22186 -0.01148 -0.00234 0.00000 -0.00579 -1.22765 D24 2.08767 -0.01690 0.00318 0.00000 0.00318 2.09085 D25 -0.45487 0.00122 -0.01760 0.00000 -0.01686 -0.47174 D26 2.67709 -0.00178 -0.02257 0.00000 -0.02240 2.65469 D27 3.02506 0.00155 0.01206 0.00000 0.01245 3.03751 D28 -0.12616 -0.00145 0.00709 0.00000 0.00691 -0.11925 D29 3.10649 0.00045 0.01277 0.00000 0.01245 3.11894 D30 -0.02673 0.00002 0.00430 0.00000 0.00398 -0.02274 D31 -0.00934 -0.00003 0.00256 0.00000 0.00288 -0.00646 D32 3.14064 -0.00046 -0.00591 0.00000 -0.00559 3.13504 D33 0.00427 -0.00668 -0.01347 0.00000 -0.01409 -0.00982 D34 -3.12749 -0.00361 -0.00839 0.00000 -0.00843 -3.13592 D35 3.12128 -0.00608 -0.00369 0.00000 -0.00491 3.11637 D36 -0.01048 -0.00300 0.00139 0.00000 0.00075 -0.00973 D37 -0.00118 0.00187 0.01704 0.00000 0.01735 0.01616 D38 -3.12370 0.00170 -0.00670 0.00000 -0.00639 -3.13009 D39 3.12995 -0.00134 0.01169 0.00000 0.01138 3.14133 D40 0.00743 -0.00151 -0.01204 0.00000 -0.01235 -0.00493 Item Value Threshold Converged? Maximum Force 0.025568 0.000450 NO RMS Force 0.007084 0.000300 NO Maximum Displacement 1.000834 0.001800 NO RMS Displacement 0.158784 0.001200 NO Predicted change in Energy=-8.360995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111652 1.912584 -1.736942 2 6 0 0.138343 -0.144480 -2.950268 3 6 0 -0.703792 0.808798 -2.385942 4 1 0 -0.739554 2.596468 -1.164708 5 1 0 -1.771661 0.635228 -2.310107 6 1 0 -0.246001 -1.112610 -3.276968 7 8 0 0.854107 -0.817691 -1.255198 8 16 0 1.546776 0.147522 -0.387498 9 8 0 1.259904 0.569261 0.944542 10 6 0 1.269449 2.033895 -1.706486 11 1 0 1.741087 2.830091 -1.129478 12 6 0 1.471097 0.265539 -3.468352 13 6 0 2.038956 -0.391250 -4.488990 14 1 0 2.995604 -0.119222 -4.913947 15 1 0 1.588780 -1.246737 -4.972027 16 6 0 2.082335 1.438614 -2.789217 17 6 0 3.275359 1.948883 -3.129363 18 1 0 3.718336 2.801103 -2.635608 19 1 0 3.893897 1.550621 -3.919412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401285 0.000000 3 C 1.410735 1.391544 0.000000 4 H 1.090602 3.386994 2.165284 0.000000 5 H 2.171586 2.160062 1.084537 2.494724 0.000000 6 H 3.397282 1.091663 2.166867 4.296802 2.513443 7 O 2.935842 1.959284 2.520138 3.768876 3.180953 8 S 2.772512 2.938833 3.081578 3.439288 3.866045 9 O 3.297884 4.115443 3.873707 3.543493 4.448312 10 C 1.386753 2.751674 2.419959 2.155483 3.401320 11 H 2.154872 3.838246 3.412002 2.491867 4.307053 12 C 2.866291 1.487534 2.489354 3.953098 3.463189 13 C 4.184080 2.457821 3.658632 5.262835 4.507991 14 H 4.886372 3.467075 4.575758 5.948376 5.484158 15 H 4.830999 2.721442 4.021063 5.889571 4.681899 16 C 2.479013 2.512215 2.884753 3.455823 3.965887 17 C 3.662239 3.775594 4.205485 4.516499 5.279136 18 H 4.033097 4.646700 4.856627 4.698745 5.910755 19 H 4.575873 4.232823 4.903119 5.490998 5.960398 6 7 8 9 10 6 H 0.000000 7 O 2.320510 0.000000 8 S 3.626434 1.471167 0.000000 9 O 4.787232 2.631951 1.426355 0.000000 10 C 3.829294 2.916798 2.318413 3.028728 0.000000 11 H 4.909697 3.756175 2.790065 3.105551 1.090554 12 C 2.210056 2.540101 3.084042 4.428372 2.504379 13 C 2.685216 3.470321 4.165903 5.572501 3.770384 14 H 3.764906 4.296546 4.760146 6.148866 4.231233 15 H 2.501527 3.812957 4.792039 6.197726 4.639857 16 C 3.488236 2.992101 2.778848 3.920858 1.479003 17 C 4.668458 4.126607 3.708197 4.749960 2.460789 18 H 5.607536 4.817158 4.100142 4.882877 2.729272 19 H 4.964301 4.684790 4.466775 5.617743 3.466745 11 12 13 14 15 11 H 0.000000 12 C 3.481400 0.000000 13 C 4.663912 1.339977 0.000000 14 H 4.959280 2.135862 1.081556 0.000000 15 H 5.604365 2.135853 1.080667 1.803833 0.000000 16 C 2.192576 1.486922 2.497901 2.788438 3.495621 17 C 2.670216 2.490767 2.975483 2.745917 4.056099 18 H 2.485715 3.488929 4.055423 3.773787 5.136036 19 H 3.749048 2.779361 2.745193 2.141123 3.774489 16 17 18 19 16 C 0.000000 17 C 1.341410 0.000000 18 H 2.134590 1.079955 0.000000 19 H 2.138140 1.079527 1.800744 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 0.505892 -0.328146 1.775843 2 6 0 -0.699096 -1.546534 0.093671 3 6 0 0.048044 -1.561906 1.267528 4 1 0 1.209736 -0.321068 2.608889 5 1 0 0.398571 -2.495526 1.693799 6 1 0 -0.901038 -2.467014 -0.457387 7 8 0 0.765098 -0.975046 -1.076086 8 16 0 1.410551 0.310093 -0.766020 9 8 0 2.764910 0.611611 -0.435431 10 6 0 0.178334 0.850163 1.122102 11 1 0 0.602340 1.799807 1.450286 12 6 0 -1.548697 -0.367099 -0.222349 13 6 0 -2.670792 -0.506381 -0.941405 14 1 0 -3.331578 0.316004 -1.179749 15 1 0 -3.008604 -1.451177 -1.342757 16 6 0 -1.067709 0.927315 0.329087 17 6 0 -1.710993 2.090517 0.148734 18 1 0 -1.360924 3.030111 0.549880 19 1 0 -2.627292 2.187278 -0.413772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5215754 0.9349586 0.8541391 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 346.7154948857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 0.031038 0.001773 -0.011255 Ang= 3.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993460 -0.108443 0.001151 0.035731 Ang= -13.11 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) = 0.738766054110E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.002551705 0.002292077 0.001558663 2 6 -0.006026850 0.003278108 -0.001203855 3 6 0.001991670 -0.005584565 -0.002841835 4 1 -0.000301747 0.000147946 0.000612960 5 1 -0.000285897 -0.000013213 0.000307679 6 1 0.000062382 -0.000045023 0.000419893 7 8 0.004067629 0.004721703 0.000070269 8 16 0.000746313 -0.004710125 -0.000185279 9 8 -0.001715030 0.001075698 -0.001267310 10 6 -0.000936477 0.000471742 -0.002202305 11 1 -0.000221037 0.000258732 0.000508461 12 6 -0.000436254 -0.001116199 0.002461730 13 6 0.000364379 -0.000012032 0.000142733 14 1 -0.000190342 0.000071944 -0.000208546 15 1 -0.000064122 -0.000100771 -0.000016614 16 6 0.000211863 -0.000453997 0.001292730 17 6 0.000639888 -0.000758271 0.001205311 18 1 -0.000234839 0.000126390 -0.000531103 19 1 -0.000223234 0.000349855 -0.000123581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026850 RMS 0.001840525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571316 RMS 0.001092745 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.01392 0.01592 0.01860 0.01998 Eigenvalues --- 0.02092 0.02164 0.02237 0.02720 0.02864 Eigenvalues --- 0.02880 0.02883 0.03038 0.04001 0.06007 Eigenvalues --- 0.11646 0.14134 0.14936 0.15713 0.15902 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.19473 Eigenvalues --- 0.21360 0.21930 0.24562 0.24973 0.24996 Eigenvalues --- 0.27348 0.32163 0.33024 0.34112 0.34615 Eigenvalues --- 0.34744 0.34762 0.35458 0.35807 0.35918 Eigenvalues --- 0.35987 0.36041 0.42449 0.43746 0.45845 Eigenvalues --- 0.56905 0.57212 0.86917 1.074331000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03569925D-03 EMin= 1.01310643D-02 Quartic linear search produced a step of 0.01611. Iteration 1 RMS(Cart)= 0.02996058 RMS(Int)= 0.00074132 Iteration 2 RMS(Cart)= 0.00077096 RMS(Int)= 0.00012343 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012343 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66590 0.00311 0.00002 0.00819 0.00819 2.67409 R2 2.06094 0.00059 0.00001 0.00215 0.00215 2.06309 R3 2.62058 -0.00144 -0.00002 -0.00414 -0.00416 2.61642 R4 2.62964 -0.00396 -0.00004 -0.01271 -0.01277 2.61687 R5 2.06295 -0.00011 0.00000 -0.00044 -0.00045 2.06250 R6 3.70251 -0.00035 0.00000 0.00000 0.00000 3.70251 R7 2.81103 -0.00101 0.00000 -0.00419 -0.00418 2.80686 R8 2.04948 0.00031 0.00000 0.00111 0.00111 2.05059 R9 2.78010 -0.00371 -0.00001 -0.00467 -0.00466 2.77545 R10 2.69542 -0.00052 0.00000 -0.00036 -0.00036 2.69507 R11 4.38117 -0.00011 0.00000 0.00000 0.00000 4.38117 R12 2.06085 0.00036 0.00000 0.00132 0.00133 2.06218 R13 2.79491 -0.00083 -0.00001 -0.00287 -0.00293 2.79198 R14 2.53219 0.00013 0.00000 0.00020 0.00020 2.53239 R15 2.80988 0.00052 0.00000 0.00117 0.00114 2.81102 R16 2.04384 -0.00007 0.00000 -0.00021 -0.00021 2.04364 R17 2.04216 0.00011 0.00000 0.00043 0.00043 2.04260 R18 2.53490 -0.00009 0.00000 -0.00006 -0.00006 2.53483 R19 2.04082 -0.00024 0.00000 -0.00087 -0.00088 2.03994 R20 2.04001 -0.00017 0.00000 -0.00066 -0.00066 2.03935 A1 2.08329 0.00029 0.00000 -0.00113 -0.00104 2.08225 A2 2.09045 -0.00053 0.00002 0.00294 0.00279 2.09323 A3 2.10251 0.00019 -0.00001 -0.00211 -0.00205 2.10046 A4 2.11277 -0.00043 0.00002 0.00128 0.00118 2.11395 A5 1.67661 0.00143 -0.00006 -0.00441 -0.00449 1.67212 A6 2.08820 0.00064 0.00003 0.00873 0.00851 2.09671 A7 1.65370 0.00077 -0.00001 0.00086 0.00099 1.65469 A8 2.04390 0.00015 -0.00003 -0.00082 -0.00103 2.04287 A9 1.63957 -0.00352 0.00000 -0.02812 -0.02816 1.61141 A10 2.05844 0.00032 0.00000 0.00368 0.00349 2.06193 A11 2.10173 -0.00041 0.00000 -0.00294 -0.00287 2.09886 A12 2.11134 0.00008 0.00000 -0.00020 -0.00009 2.11125 A13 2.04524 0.00195 0.00004 0.00467 0.00423 2.04947 A14 2.27851 -0.00181 -0.00004 -0.01084 -0.01089 2.26762 A15 2.10157 -0.00042 -0.00001 -0.00160 -0.00192 2.09965 A16 2.08989 0.00031 0.00003 0.01057 0.01009 2.09998 A17 2.03028 0.00042 0.00002 0.00652 0.00632 2.03661 A18 2.10582 -0.00018 -0.00001 -0.00276 -0.00269 2.10314 A19 2.01162 0.00024 0.00002 0.00462 0.00447 2.01609 A20 2.16564 -0.00006 -0.00001 -0.00185 -0.00177 2.16386 A21 2.15416 0.00015 0.00000 0.00117 0.00116 2.15532 A22 2.15548 -0.00011 0.00000 -0.00087 -0.00088 2.15460 A23 1.97354 -0.00004 0.00000 -0.00030 -0.00032 1.97322 A24 2.01082 -0.00013 -0.00001 0.00200 0.00173 2.01255 A25 2.11922 -0.00010 0.00001 -0.00161 -0.00149 2.11773 A26 2.15303 0.00023 0.00000 -0.00048 -0.00036 2.15267 A27 2.15203 0.00012 0.00000 0.00092 0.00078 2.15281 A28 2.15895 0.00001 0.00000 0.00026 0.00011 2.15907 A29 1.97219 -0.00013 0.00000 -0.00106 -0.00121 1.97098 D1 -2.98936 -0.00013 0.00003 -0.00144 -0.00149 -2.99085 D2 -0.00980 -0.00019 0.00001 0.00228 0.00220 -0.00759 D3 0.02660 -0.00059 0.00007 -0.00436 -0.00438 0.02222 D4 3.00616 -0.00065 0.00005 -0.00063 -0.00068 3.00547 D5 -3.04115 0.00046 0.00000 0.00904 0.00893 -3.03222 D6 0.48326 -0.00055 -0.00013 -0.03867 -0.03886 0.44440 D7 -0.02660 0.00000 0.00003 0.00617 0.00609 -0.02051 D8 -2.78538 -0.00101 -0.00010 -0.04154 -0.04170 -2.82708 D9 2.91592 -0.00016 -0.00001 -0.00110 -0.00118 2.91474 D10 -0.06271 -0.00005 0.00001 -0.00458 -0.00464 -0.06734 D11 1.18326 -0.00188 0.00003 0.00039 0.00023 1.18349 D12 -1.79536 -0.00177 0.00005 -0.00310 -0.00323 -1.79859 D13 -0.52796 0.00126 0.00006 0.03414 0.03424 -0.49371 D14 2.77660 0.00137 0.00008 0.03065 0.03079 2.80739 D15 -1.03453 -0.00027 0.00138 0.04388 0.04520 -0.98934 D16 3.12003 -0.00020 0.00137 0.04315 0.04456 -3.11860 D17 1.06669 0.00001 0.00140 0.04752 0.04895 1.11564 D18 -2.62190 -0.00060 -0.00006 -0.01961 -0.01977 -2.64168 D19 0.50486 -0.00066 -0.00011 -0.01898 -0.01915 0.48571 D20 0.22911 0.00066 0.00001 0.01454 0.01454 0.24364 D21 -2.92731 0.00060 -0.00003 0.01516 0.01516 -2.91216 D22 1.92877 -0.00030 0.00000 0.00063 0.00083 1.92960 D23 -1.22765 -0.00036 -0.00005 0.00126 0.00145 -1.22620 D24 2.09085 -0.00457 -0.00001 -0.10398 -0.10399 1.98685 D25 -0.47174 0.00101 0.00008 0.05110 0.05117 -0.42056 D26 2.65469 0.00075 0.00009 0.04390 0.04402 2.69872 D27 3.03751 0.00021 -0.00004 0.00707 0.00686 3.04436 D28 -0.11925 -0.00004 -0.00003 -0.00013 -0.00029 -0.11954 D29 3.11894 -0.00026 -0.00005 -0.00968 -0.00972 3.10922 D30 -0.02274 -0.00005 -0.00002 0.00004 0.00004 -0.02271 D31 -0.00646 -0.00020 0.00000 -0.01042 -0.01045 -0.01691 D32 3.13504 0.00001 0.00003 -0.00070 -0.00069 3.13435 D33 -0.00982 -0.00025 0.00004 -0.02120 -0.02116 -0.03098 D34 -3.13592 0.00001 0.00003 -0.01384 -0.01384 3.13342 D35 3.11637 -0.00031 -0.00001 -0.02055 -0.02052 3.09585 D36 -0.00973 -0.00005 -0.00002 -0.01319 -0.01321 -0.02293 D37 0.01616 -0.00031 -0.00006 -0.01590 -0.01599 0.00018 D38 -3.13009 0.00047 0.00003 0.01812 0.01812 -3.11197 D39 3.14133 -0.00059 -0.00005 -0.02368 -0.02370 3.11763 D40 -0.00493 0.00019 0.00004 0.01034 0.01041 0.00548 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.165895 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-5.381980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106051 1.905597 -1.723385 2 6 0 0.135802 -0.140676 -2.957352 3 6 0 -0.698795 0.793829 -2.367625 4 1 0 -0.731973 2.576818 -1.132130 5 1 0 -1.763220 0.607789 -2.268179 6 1 0 -0.243646 -1.111811 -3.280045 7 8 0 0.898267 -0.810916 -1.281578 8 16 0 1.547646 0.164379 -0.396030 9 8 0 1.172116 0.611273 0.905206 10 6 0 1.271135 2.048127 -1.718935 11 1 0 1.740347 2.844784 -1.139262 12 6 0 1.468294 0.268310 -3.470560 13 6 0 2.032703 -0.385828 -4.494945 14 1 0 2.986098 -0.111545 -4.925450 15 1 0 1.577577 -1.236892 -4.981655 16 6 0 2.087893 1.434889 -2.786508 17 6 0 3.290143 1.929862 -3.116490 18 1 0 3.730545 2.789563 -2.634556 19 1 0 3.906488 1.529060 -3.906493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401750 0.000000 3 C 1.415068 1.384786 0.000000 4 H 1.091741 3.386627 2.169469 0.000000 5 H 2.174239 2.154402 1.085127 2.496228 0.000000 6 H 3.398070 1.091428 2.161281 4.296276 2.507988 7 O 2.929726 1.959284 2.511038 3.762548 3.173267 8 S 2.743797 2.940532 3.054487 3.399760 3.829280 9 O 3.196635 4.069242 3.774263 3.411695 4.322798 10 C 1.384549 2.759261 2.423775 2.153206 3.403462 11 H 2.152314 3.846165 3.415363 2.486809 4.307387 12 C 2.865640 1.485324 2.487753 3.954572 3.464629 13 C 4.184070 2.454084 3.657618 5.265855 4.511629 14 H 4.887071 3.463877 4.576091 5.953203 5.489495 15 H 4.829717 2.716286 4.017319 5.890437 4.682599 16 C 2.482980 2.514409 2.889992 3.463035 3.972887 17 C 3.670894 3.776549 4.214617 4.531407 5.291879 18 H 4.041175 4.648944 4.865518 4.713450 5.922485 19 H 4.583471 4.231661 4.910938 5.505470 5.973140 6 7 8 9 10 6 H 0.000000 7 O 2.321287 0.000000 8 S 3.626972 1.468703 0.000000 9 O 4.742334 2.622907 1.426167 0.000000 10 C 3.836253 2.916238 2.318414 2.993405 0.000000 11 H 4.916688 3.754130 2.788206 3.080796 1.091257 12 C 2.207209 2.506253 3.077309 4.399168 2.504957 13 C 2.680448 3.434148 4.164026 5.558458 3.769662 14 H 3.760205 4.257459 4.760349 6.148947 4.229304 15 H 2.495592 3.785959 4.795040 6.183466 4.640108 16 C 3.487884 2.953585 2.760515 3.891753 1.477453 17 C 4.665425 4.074290 3.681593 4.732732 2.458361 18 H 5.606387 4.776589 4.082602 4.880617 2.727047 19 H 4.958856 4.627641 4.444079 5.609953 3.464090 11 12 13 14 15 11 H 0.000000 12 C 3.485280 0.000000 13 C 4.667219 1.340082 0.000000 14 H 4.962559 2.136521 1.081447 0.000000 15 H 5.608080 2.135646 1.080896 1.803745 0.000000 16 C 2.195908 1.487527 2.497361 2.788064 3.495355 17 C 2.673646 2.491034 2.973838 2.744471 4.054634 18 H 2.489949 3.489040 4.053002 3.770786 5.133857 19 H 3.752448 2.779265 2.743017 2.139386 3.772305 16 17 18 19 16 C 0.000000 17 C 1.341377 0.000000 18 H 2.134605 1.079491 0.000000 19 H 2.137878 1.079179 1.799347 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 0.563609 -0.303596 1.749707 2 6 0 -0.686987 -1.552147 0.123198 3 6 0 0.108351 -1.549471 1.256804 4 1 0 1.303361 -0.284561 2.552392 5 1 0 0.496726 -2.475290 1.668538 6 1 0 -0.891863 -2.476388 -0.419960 7 8 0 0.715455 -0.947792 -1.104281 8 16 0 1.387318 0.320361 -0.792064 9 8 0 2.741146 0.571722 -0.420690 10 6 0 0.189218 0.868830 1.115495 11 1 0 0.616706 1.823598 1.426162 12 6 0 -1.547118 -0.381604 -0.186949 13 6 0 -2.686434 -0.538007 -0.874930 14 1 0 -3.362702 0.274741 -1.102147 15 1 0 -3.028347 -1.491355 -1.252499 16 6 0 -1.061024 0.925646 0.330299 17 6 0 -1.709287 2.083388 0.133627 18 1 0 -1.367928 3.028887 0.527080 19 1 0 -2.637809 2.164930 -0.410272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5370257 0.9441149 0.8607077 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 347.4524968802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.003713 -0.008663 -0.002347 Ang= 1.11 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) = 0.676052416958E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 0.000497402 0.001692632 -0.000016040 2 6 -0.003355450 -0.000184167 -0.001625861 3 6 -0.000671470 0.000060023 -0.001014335 4 1 -0.000295930 -0.000067767 -0.000030473 5 1 -0.000280852 0.000356515 0.000340176 6 1 -0.000268791 -0.000215973 -0.000299175 7 8 0.003558966 0.002124635 0.001983334 8 16 0.001536906 -0.004586698 0.000697386 9 8 -0.001182631 0.000649645 0.000846878 10 6 -0.000838141 -0.000723699 -0.000268805 11 1 -0.000084435 0.000516878 -0.000383901 12 6 0.001009843 -0.000329384 0.000652739 13 6 0.000255493 0.000375525 -0.000645429 14 1 0.000010658 -0.000207071 0.000124426 15 1 0.000055061 -0.000071841 0.000064895 16 6 -0.000204417 0.000585003 -0.000524304 17 6 -0.000254205 0.000604815 -0.000433302 18 1 0.000217001 -0.000224588 0.000240724 19 1 0.000294994 -0.000354484 0.000291067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586698 RMS 0.001126957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884103 RMS 0.000821509 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -6.27D-04 DEPred=-5.38D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.5227D-01 5.4360D-01 Trust test= 1.17D+00 RLast= 1.81D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00837 0.01261 0.01468 0.01695 0.01880 Eigenvalues --- 0.02093 0.02163 0.02282 0.02856 0.02880 Eigenvalues --- 0.02883 0.02975 0.03684 0.03985 0.05432 Eigenvalues --- 0.11633 0.13992 0.15095 0.15742 0.15942 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.19194 Eigenvalues --- 0.21292 0.21842 0.24327 0.24966 0.25023 Eigenvalues --- 0.28931 0.32374 0.33043 0.34368 0.34672 Eigenvalues --- 0.34745 0.34767 0.35449 0.35807 0.35919 Eigenvalues --- 0.35992 0.36050 0.42495 0.45815 0.46059 Eigenvalues --- 0.56911 0.57251 0.86445 1.077591000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.30193561D-04 EMin= 8.37016334D-03 Quartic linear search produced a step of 0.24664. Iteration 1 RMS(Cart)= 0.03062907 RMS(Int)= 0.00100221 Iteration 2 RMS(Cart)= 0.00148848 RMS(Int)= 0.00021303 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00021303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021303 Iteration 1 RMS(Cart)= 0.00009581 RMS(Int)= 0.00002133 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00002228 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67409 0.00016 0.00202 0.00250 0.00442 2.67851 R2 2.06309 0.00011 0.00053 0.00078 0.00131 2.06440 R3 2.61642 -0.00048 -0.00103 -0.00198 -0.00301 2.61341 R4 2.61687 0.00083 -0.00315 0.00075 -0.00249 2.61437 R5 2.06250 0.00037 -0.00011 0.00125 0.00114 2.06363 R6 3.70251 0.00288 0.00000 0.00000 0.00000 3.70251 R7 2.80686 0.00081 -0.00103 0.00273 0.00164 2.80849 R8 2.05059 0.00025 0.00027 0.00106 0.00134 2.05193 R9 2.77545 -0.00113 -0.00115 -0.00284 -0.00393 2.77152 R10 2.69507 0.00129 -0.00009 0.00139 0.00131 2.69637 R11 4.38117 0.00280 0.00000 0.00000 0.00000 4.38117 R12 2.06218 0.00014 0.00033 0.00072 0.00105 2.06322 R13 2.79198 0.00010 -0.00072 -0.00018 -0.00091 2.79107 R14 2.53239 0.00044 0.00005 0.00098 0.00103 2.53342 R15 2.81102 -0.00028 0.00028 -0.00007 0.00013 2.81115 R16 2.04364 -0.00009 -0.00005 -0.00036 -0.00041 2.04323 R17 2.04260 0.00000 0.00011 0.00009 0.00020 2.04280 R18 2.53483 0.00022 -0.00002 0.00042 0.00041 2.53524 R19 2.03994 0.00002 -0.00022 -0.00010 -0.00032 2.03962 R20 2.03935 0.00009 -0.00016 0.00018 0.00002 2.03937 A1 2.08225 -0.00005 -0.00026 -0.00092 -0.00117 2.08108 A2 2.09323 -0.00051 0.00069 -0.00429 -0.00376 2.08948 A3 2.10046 0.00049 -0.00051 0.00328 0.00276 2.10322 A4 2.11395 -0.00033 0.00029 0.00054 0.00068 2.11463 A5 1.67212 0.00156 -0.00111 0.01421 0.01276 1.68488 A6 2.09671 0.00043 0.00210 -0.00042 0.00179 2.09850 A7 1.65469 0.00097 0.00024 0.00450 0.00523 1.65992 A8 2.04287 -0.00004 -0.00025 0.00071 0.00034 2.04321 A9 1.61141 -0.00282 -0.00694 -0.02273 -0.02999 1.58142 A10 2.06193 -0.00029 0.00086 -0.00034 0.00031 2.06224 A11 2.09886 -0.00050 -0.00071 -0.00427 -0.00492 2.09395 A12 2.11125 0.00075 -0.00002 0.00460 0.00470 2.11595 A13 2.04947 0.00263 0.00104 0.02611 0.02566 2.07513 A14 2.26762 -0.00143 -0.00269 -0.00901 -0.01170 2.25593 A15 2.09965 -0.00049 -0.00047 -0.00524 -0.00585 2.09380 A16 2.09998 0.00082 0.00249 0.00115 0.00353 2.10351 A17 2.03661 -0.00050 0.00156 -0.00358 -0.00214 2.03447 A18 2.10314 0.00060 -0.00066 0.00296 0.00238 2.10552 A19 2.01609 -0.00058 0.00110 -0.00291 -0.00201 2.01408 A20 2.16386 -0.00002 -0.00044 0.00006 -0.00029 2.16358 A21 2.15532 0.00010 0.00029 0.00098 0.00125 2.15657 A22 2.15460 -0.00004 -0.00022 -0.00044 -0.00067 2.15393 A23 1.97322 -0.00005 -0.00008 -0.00046 -0.00055 1.97268 A24 2.01255 -0.00006 0.00043 -0.00133 -0.00104 2.01151 A25 2.11773 -0.00001 -0.00037 0.00051 0.00016 2.11789 A26 2.15267 0.00008 -0.00009 0.00115 0.00108 2.15375 A27 2.15281 0.00006 0.00019 0.00082 0.00093 2.15374 A28 2.15907 -0.00001 0.00003 0.00014 0.00009 2.15915 A29 1.97098 -0.00004 -0.00030 -0.00035 -0.00073 1.97025 D1 -2.99085 -0.00004 -0.00037 -0.00511 -0.00547 -2.99632 D2 -0.00759 -0.00030 0.00054 -0.00476 -0.00435 -0.01194 D3 0.02222 -0.00061 -0.00108 -0.02195 -0.02311 -0.00089 D4 3.00547 -0.00087 -0.00017 -0.02160 -0.02198 2.98349 D5 -3.03222 0.00012 0.00220 -0.00357 -0.00134 -3.03356 D6 0.44440 0.00079 -0.00958 0.02363 0.01412 0.45852 D7 -0.02051 -0.00050 0.00150 -0.02091 -0.01950 -0.04001 D8 -2.82708 0.00017 -0.01028 0.00629 -0.00404 -2.83112 D9 2.91474 -0.00011 -0.00029 -0.00104 -0.00152 2.91322 D10 -0.06734 0.00027 -0.00114 -0.00054 -0.00174 -0.06908 D11 1.18349 -0.00217 0.00006 -0.01540 -0.01592 1.16757 D12 -1.79859 -0.00179 -0.00080 -0.01490 -0.01615 -1.81474 D13 -0.49371 0.00013 0.00845 0.00276 0.01124 -0.48247 D14 2.80739 0.00050 0.00759 0.00326 0.01102 2.81841 D15 -0.98934 0.00001 0.01115 0.06960 0.08072 -0.90862 D16 -3.11860 -0.00008 0.01099 0.06597 0.07690 -3.04170 D17 1.11564 0.00021 0.01207 0.06748 0.07950 1.19514 D18 -2.64168 0.00004 -0.00488 0.00698 0.00196 -2.63972 D19 0.48571 0.00022 -0.00472 0.01514 0.01038 0.49609 D20 0.24364 0.00022 0.00359 0.01061 0.01425 0.25790 D21 -2.91216 0.00040 0.00374 0.01877 0.02267 -2.88949 D22 1.92960 -0.00015 0.00021 0.00396 0.00467 1.93427 D23 -1.22620 0.00002 0.00036 0.01212 0.01309 -1.21311 D24 1.98685 -0.00160 -0.02565 -0.06759 -0.09324 1.89361 D25 -0.42056 -0.00047 0.01262 -0.00494 0.00756 -0.41300 D26 2.69872 -0.00021 0.01086 0.01111 0.02194 2.72066 D27 3.04436 0.00019 0.00169 0.02166 0.02326 3.06762 D28 -0.11954 0.00045 -0.00007 0.03771 0.03764 -0.08190 D29 3.10922 0.00027 -0.00240 0.01028 0.00794 3.11716 D30 -0.02271 0.00000 0.00001 0.00035 0.00042 -0.02229 D31 -0.01691 0.00009 -0.00258 0.00142 -0.00121 -0.01812 D32 3.13435 -0.00019 -0.00017 -0.00851 -0.00874 3.12561 D33 -0.03098 -0.00018 -0.00522 -0.01394 -0.01906 -0.05004 D34 3.13342 -0.00044 -0.00341 -0.03034 -0.03375 3.09967 D35 3.09585 0.00001 -0.00506 -0.00543 -0.01030 3.08555 D36 -0.02293 -0.00025 -0.00326 -0.02183 -0.02500 -0.04793 D37 0.00018 0.00019 -0.00394 0.00202 -0.00198 -0.00180 D38 -3.11197 -0.00060 0.00447 -0.02557 -0.02116 -3.13314 D39 3.11763 0.00047 -0.00585 0.01936 0.01357 3.13120 D40 0.00548 -0.00032 0.00257 -0.00824 -0.00561 -0.00014 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.154349 0.001800 NO RMS Displacement 0.030521 0.001200 NO Predicted change in Energy=-3.077069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106576 1.909105 -1.727440 2 6 0 0.136578 -0.143161 -2.953342 3 6 0 -0.697784 0.783943 -2.354761 4 1 0 -0.732472 2.578808 -1.133167 5 1 0 -1.759121 0.589979 -2.232374 6 1 0 -0.235842 -1.122221 -3.262002 7 8 0 0.974182 -0.787419 -1.303450 8 16 0 1.556795 0.188489 -0.376545 9 8 0 1.090439 0.605896 0.905722 10 6 0 1.269167 2.050189 -1.727984 11 1 0 1.734662 2.858854 -1.161038 12 6 0 1.461536 0.273786 -3.481925 13 6 0 2.020015 -0.374286 -4.514101 14 1 0 2.970135 -0.097913 -4.949931 15 1 0 1.564895 -1.227055 -4.998056 16 6 0 2.085783 1.435934 -2.794413 17 6 0 3.298285 1.916190 -3.109148 18 1 0 3.747285 2.765140 -2.616586 19 1 0 3.923409 1.502356 -3.885429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402863 0.000000 3 C 1.417408 1.383467 0.000000 4 H 1.092433 3.387831 2.171413 0.000000 5 H 2.173927 2.156609 1.085835 2.493534 0.000000 6 H 3.400077 1.092029 2.161004 4.298394 2.512397 7 O 2.935821 1.959283 2.523867 3.777982 3.198604 8 S 2.748134 2.960894 3.057946 3.395121 3.821073 9 O 3.172497 4.045158 3.722928 3.372306 4.238855 10 C 1.382958 2.755910 2.421801 2.154020 3.399581 11 H 2.147787 3.844258 3.412773 2.483133 4.301404 12 C 2.865565 1.486189 2.488658 3.955182 3.469004 13 C 4.183508 2.456975 3.659327 5.265706 4.518623 14 H 4.886586 3.466621 4.578887 5.953304 5.497652 15 H 4.829725 2.719517 4.018811 5.890659 4.690383 16 C 2.483698 2.513603 2.892512 3.465322 3.976784 17 C 3.674540 3.776453 4.221332 4.537683 5.301408 18 H 4.046681 4.648530 4.873636 4.722656 5.932913 19 H 4.589460 4.232800 4.920821 5.514610 5.988002 6 7 8 9 10 6 H 0.000000 7 O 2.326408 0.000000 8 S 3.641067 1.466625 0.000000 9 O 4.702694 2.614437 1.426858 0.000000 10 C 3.831768 2.884313 2.318414 3.009041 0.000000 11 H 4.913847 3.727454 2.788891 3.124474 1.091812 12 C 2.208686 2.471725 3.108012 4.415819 2.503782 13 C 2.686271 3.401871 4.201269 5.585637 3.768859 14 H 3.765183 4.213795 4.795354 6.190095 4.229489 15 H 2.503504 3.767272 4.833446 6.199953 4.639090 16 C 3.486078 2.898608 2.771648 3.920545 1.476971 17 C 4.663192 3.996437 3.672174 4.765568 2.458230 18 H 5.602985 4.694157 4.056496 4.912008 2.727974 19 H 4.957462 4.539562 4.431634 5.637773 3.464058 11 12 13 14 15 11 H 0.000000 12 C 3.484780 0.000000 13 C 4.666653 1.340628 0.000000 14 H 4.962316 2.137539 1.081230 0.000000 15 H 5.607690 2.135851 1.081001 1.803324 0.000000 16 C 2.194516 1.487597 2.497708 2.789449 3.495551 17 C 2.669956 2.492008 2.975592 2.748231 4.056181 18 H 2.485570 3.490030 4.054629 3.774326 5.135353 19 H 3.748734 2.780830 2.745891 2.145403 3.774945 16 17 18 19 16 C 0.000000 17 C 1.341591 0.000000 18 H 2.135182 1.079321 0.000000 19 H 2.138130 1.079190 1.798779 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 0.573003 -0.332570 1.740145 2 6 0 -0.682608 -1.556919 0.097537 3 6 0 0.129650 -1.573197 1.217337 4 1 0 1.321671 -0.325752 2.535670 5 1 0 0.542139 -2.501773 1.600270 6 1 0 -0.880203 -2.468428 -0.470472 7 8 0 0.664938 -0.865570 -1.145423 8 16 0 1.397618 0.354147 -0.789809 9 8 0 2.761194 0.506522 -0.398191 10 6 0 0.189578 0.846171 1.126854 11 1 0 0.608380 1.796917 1.462619 12 6 0 -1.557541 -0.386978 -0.175392 13 6 0 -2.707824 -0.536171 -0.847606 14 1 0 -3.389883 0.277225 -1.053133 15 1 0 -3.050049 -1.484034 -1.238759 16 6 0 -1.065408 0.914390 0.351097 17 6 0 -1.703294 2.078504 0.156657 18 1 0 -1.351118 3.021327 0.546516 19 1 0 -2.625217 2.171173 -0.396626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528265 0.9394155 0.8590331 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 347.6051852718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009781 -0.002749 0.001032 Ang= -1.17 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) = 0.646499908754E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 -0.001759343 -0.001324079 0.000350485 2 6 -0.001701623 -0.000881843 -0.001986930 3 6 -0.000770179 0.002047845 -0.000002597 4 1 -0.000084888 -0.000065916 -0.000549190 5 1 0.000116864 0.000228624 -0.000093512 6 1 -0.000133138 0.000170095 -0.000366536 7 8 0.001590819 -0.000586271 0.002674656 8 16 0.001666904 -0.002792411 -0.000084165 9 8 -0.000712303 0.000837382 0.000807241 10 6 0.000507201 0.002041330 0.000083605 11 1 0.000209823 0.000320482 -0.000270986 12 6 0.001098132 -0.000341366 -0.000542080 13 6 -0.000184111 0.000342119 0.000159393 14 1 -0.000103129 -0.000005527 0.000089694 15 1 -0.000024043 0.000154008 -0.000010230 16 6 0.000387791 -0.000009515 -0.000343061 17 6 -0.000033295 -0.000182974 0.000250182 18 1 -0.000027944 0.000064068 -0.000033918 19 1 -0.000043536 -0.000016051 -0.000132051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792411 RMS 0.000910926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003276884 RMS 0.000622950 Search for a local minimum. Step number 5 out of a maximum of 99 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 2 1 3 4 5 DE= -2.96D-04 DEPred=-3.08D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2426D-01 5.8880D-01 Trust test= 9.60D-01 RLast= 1.96D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00807 0.01367 0.01464 0.01676 0.01941 Eigenvalues --- 0.02094 0.02217 0.02260 0.02857 0.02880 Eigenvalues --- 0.02888 0.03002 0.03582 0.04131 0.05155 Eigenvalues --- 0.11671 0.13888 0.15093 0.15736 0.15899 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.19409 Eigenvalues --- 0.20573 0.22050 0.24197 0.24997 0.25025 Eigenvalues --- 0.27049 0.32402 0.33246 0.34451 0.34649 Eigenvalues --- 0.34748 0.34821 0.35473 0.35807 0.35923 Eigenvalues --- 0.35991 0.36047 0.42559 0.45041 0.47780 Eigenvalues --- 0.56916 0.57358 0.86394 1.079311000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.38221764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01225 -0.01225 Iteration 1 RMS(Cart)= 0.00884964 RMS(Int)= 0.00008048 Iteration 2 RMS(Cart)= 0.00011955 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001100 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67851 -0.00106 0.00005 -0.00127 -0.00121 2.67730 R2 2.06440 -0.00029 0.00002 -0.00062 -0.00061 2.06379 R3 2.61341 0.00136 -0.00004 0.00285 0.00282 2.61624 R4 2.61437 0.00147 -0.00003 0.00178 0.00175 2.61612 R5 2.06363 0.00000 0.00001 0.00008 0.00009 2.06373 R6 3.70251 0.00328 0.00000 0.00000 0.00000 3.70251 R7 2.80849 0.00077 0.00002 0.00281 0.00282 2.81131 R8 2.05193 -0.00017 0.00002 -0.00024 -0.00022 2.05171 R9 2.77152 -0.00025 -0.00005 -0.00084 -0.00089 2.77063 R10 2.69637 0.00120 0.00002 0.00139 0.00141 2.69778 R11 4.38117 0.00187 0.00000 0.00000 0.00000 4.38117 R12 2.06322 0.00019 0.00001 0.00067 0.00069 2.06391 R13 2.79107 0.00089 -0.00001 0.00179 0.00179 2.79286 R14 2.53342 -0.00055 0.00001 -0.00086 -0.00085 2.53257 R15 2.81115 0.00047 0.00000 0.00112 0.00112 2.81227 R16 2.04323 -0.00013 -0.00001 -0.00039 -0.00039 2.04284 R17 2.04280 -0.00011 0.00000 -0.00024 -0.00024 2.04256 R18 2.53524 -0.00016 0.00000 -0.00020 -0.00020 2.53504 R19 2.03962 0.00002 0.00000 -0.00002 -0.00003 2.03959 R20 2.03937 0.00008 0.00000 0.00015 0.00015 2.03953 A1 2.08108 -0.00029 -0.00001 -0.00157 -0.00163 2.07945 A2 2.08948 0.00012 -0.00005 0.00197 0.00190 2.09137 A3 2.10322 0.00019 0.00003 0.00173 0.00172 2.10494 A4 2.11463 -0.00022 0.00001 0.00084 0.00083 2.11547 A5 1.68488 0.00122 0.00016 0.00502 0.00516 1.69004 A6 2.09850 -0.00032 0.00002 -0.00272 -0.00270 2.09580 A7 1.65992 0.00028 0.00006 0.00487 0.00493 1.66485 A8 2.04321 0.00047 0.00000 0.00070 0.00071 2.04392 A9 1.58142 -0.00123 -0.00037 -0.00542 -0.00579 1.57563 A10 2.06224 0.00039 0.00000 0.00045 0.00046 2.06269 A11 2.09395 -0.00040 -0.00006 -0.00179 -0.00186 2.09209 A12 2.11595 0.00000 0.00006 0.00111 0.00117 2.11711 A13 2.07513 -0.00021 0.00031 0.00429 0.00458 2.07971 A14 2.25593 0.00008 -0.00014 -0.00257 -0.00272 2.25321 A15 2.09380 0.00043 -0.00007 -0.00020 -0.00030 2.09350 A16 2.10351 -0.00044 0.00004 -0.00135 -0.00131 2.10219 A17 2.03447 -0.00007 -0.00003 -0.00185 -0.00190 2.03257 A18 2.10552 0.00022 0.00003 0.00028 0.00030 2.10582 A19 2.01408 -0.00023 -0.00002 0.00043 0.00038 2.01446 A20 2.16358 0.00000 0.00000 -0.00075 -0.00076 2.16282 A21 2.15657 -0.00005 0.00002 -0.00014 -0.00012 2.15645 A22 2.15393 0.00000 -0.00001 -0.00009 -0.00010 2.15384 A23 1.97268 0.00005 -0.00001 0.00022 0.00021 1.97289 A24 2.01151 0.00035 -0.00001 0.00083 0.00082 2.01234 A25 2.11789 -0.00008 0.00000 0.00004 0.00004 2.11793 A26 2.15375 -0.00027 0.00001 -0.00088 -0.00087 2.15288 A27 2.15374 0.00003 0.00001 0.00026 0.00027 2.15401 A28 2.15915 -0.00009 0.00000 -0.00044 -0.00044 2.15871 A29 1.97025 0.00005 -0.00001 0.00014 0.00013 1.97039 D1 -2.99632 -0.00027 -0.00007 -0.00909 -0.00914 -3.00546 D2 -0.01194 -0.00033 -0.00005 -0.01063 -0.01067 -0.02261 D3 -0.00089 -0.00006 -0.00028 0.00748 0.00720 0.00630 D4 2.98349 -0.00012 -0.00027 0.00594 0.00566 2.98915 D5 -3.03356 -0.00025 -0.00002 -0.01809 -0.01812 -3.05168 D6 0.45852 0.00005 0.00017 -0.00655 -0.00637 0.45215 D7 -0.04001 -0.00008 -0.00024 -0.00159 -0.00182 -0.04184 D8 -2.83112 0.00022 -0.00005 0.00995 0.00992 -2.82119 D9 2.91322 0.00010 -0.00002 -0.00114 -0.00116 2.91206 D10 -0.06908 0.00020 -0.00002 0.00070 0.00068 -0.06841 D11 1.16757 -0.00096 -0.00020 -0.01031 -0.01052 1.15705 D12 -1.81474 -0.00086 -0.00020 -0.00847 -0.00868 -1.82341 D13 -0.48247 -0.00019 0.00014 -0.00651 -0.00637 -0.48884 D14 2.81841 -0.00010 0.00014 -0.00467 -0.00453 2.81388 D15 -0.90862 -0.00067 0.00099 -0.00009 0.00091 -0.90771 D16 -3.04170 -0.00071 0.00094 -0.00278 -0.00186 -3.04356 D17 1.19514 -0.00107 0.00097 -0.00320 -0.00222 1.19292 D18 -2.63972 0.00034 0.00002 0.01281 0.01283 -2.62688 D19 0.49609 0.00020 0.00013 0.00456 0.00468 0.50077 D20 0.25790 -0.00003 0.00017 0.00770 0.00788 0.26578 D21 -2.88949 -0.00018 0.00028 -0.00055 -0.00027 -2.88976 D22 1.93427 -0.00032 0.00006 0.01043 0.01049 1.94476 D23 -1.21311 -0.00047 0.00016 0.00218 0.00234 -1.21077 D24 1.89361 -0.00134 -0.00114 -0.03288 -0.03403 1.85959 D25 -0.41300 0.00009 0.00009 0.00482 0.00491 -0.40810 D26 2.72066 -0.00008 0.00027 0.00364 0.00390 2.72456 D27 3.06762 0.00028 0.00029 0.01567 0.01595 3.08357 D28 -0.08190 0.00011 0.00046 0.01449 0.01495 -0.06696 D29 3.11716 -0.00007 0.00010 -0.00451 -0.00441 3.11275 D30 -0.02229 0.00002 0.00001 -0.00153 -0.00152 -0.02381 D31 -0.01812 0.00009 -0.00001 0.00447 0.00446 -0.01367 D32 3.12561 0.00018 -0.00011 0.00745 0.00734 3.13295 D33 -0.05004 -0.00021 -0.00023 -0.00347 -0.00372 -0.05375 D34 3.09967 -0.00003 -0.00041 -0.00227 -0.00269 3.09698 D35 3.08555 -0.00036 -0.00013 -0.01203 -0.01216 3.07339 D36 -0.04793 -0.00018 -0.00031 -0.01083 -0.01114 -0.05907 D37 -0.00180 0.00003 -0.00002 -0.00215 -0.00217 -0.00397 D38 -3.13314 0.00018 -0.00026 0.00234 0.00208 -3.13106 D39 3.13120 -0.00016 0.00017 -0.00342 -0.00325 3.12795 D40 -0.00014 -0.00001 -0.00007 0.00107 0.00100 0.00086 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.036668 0.001800 NO RMS Displacement 0.008896 0.001200 NO Predicted change in Energy=-6.449884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108049 1.904259 -1.723826 2 6 0 0.136077 -0.148655 -2.949553 3 6 0 -0.698854 0.781511 -2.354391 4 1 0 -0.737918 2.579077 -1.140222 5 1 0 -1.761132 0.591332 -2.235306 6 1 0 -0.236861 -1.127080 -3.259775 7 8 0 0.983585 -0.788383 -1.302959 8 16 0 1.571206 0.184945 -0.377247 9 8 0 1.088577 0.625300 0.892087 10 6 0 1.268892 2.048280 -1.723216 11 1 0 1.731284 2.866414 -1.166715 12 6 0 1.462210 0.270053 -3.477995 13 6 0 2.016695 -0.369595 -4.516975 14 1 0 2.964497 -0.089014 -4.954644 15 1 0 1.559071 -1.217506 -5.006793 16 6 0 2.086875 1.431547 -2.788478 17 6 0 3.300534 1.909647 -3.101586 18 1 0 3.749449 2.759463 -2.610475 19 1 0 3.925230 1.495019 -3.877900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403427 0.000000 3 C 1.416766 1.384390 0.000000 4 H 1.092112 3.387930 2.169557 0.000000 5 H 2.172113 2.158039 1.085719 2.489440 0.000000 6 H 3.400698 1.092078 2.162377 4.298739 2.515130 7 O 2.935833 1.959284 2.529956 3.785478 3.210352 8 S 2.754852 2.964395 3.068903 3.412631 3.836928 9 O 3.148118 4.032922 3.709304 3.359108 4.231145 10 C 1.384453 2.759292 2.423863 2.156134 3.400880 11 H 2.149247 3.848875 3.415109 2.486005 4.302890 12 C 2.865912 1.487681 2.488829 3.954408 3.469500 13 C 4.181702 2.458119 3.657324 5.261656 4.516788 14 H 4.883837 3.467551 4.575945 5.947807 5.494474 15 H 4.827274 2.720219 4.016158 5.885624 4.687940 16 C 2.484881 2.515670 2.893314 3.465982 3.977326 17 C 3.676505 3.778030 4.222096 4.539183 5.301780 18 H 4.049422 4.650654 4.874965 4.725532 5.933638 19 H 4.590735 4.233340 4.920602 5.514980 5.987444 6 7 8 9 10 6 H 0.000000 7 O 2.330950 0.000000 8 S 3.646845 1.466155 0.000000 9 O 4.697401 2.612997 1.427604 0.000000 10 C 3.835520 2.881783 2.318414 2.982817 0.000000 11 H 4.919602 3.732983 2.799850 3.110359 1.092174 12 C 2.210529 2.465796 3.103830 4.400389 2.505736 13 C 2.689395 3.401852 4.200395 5.577560 3.769670 14 H 3.768137 4.212830 4.792586 6.181715 4.229093 15 H 2.507114 3.772760 4.837325 6.197910 4.640198 16 C 3.488329 2.890001 2.762963 3.897846 1.477917 17 C 4.664750 3.985308 3.658851 4.742545 2.459002 18 H 5.605129 4.684744 4.044774 4.889054 2.728768 19 H 4.957870 4.527419 4.417271 5.617454 3.464807 11 12 13 14 15 11 H 0.000000 12 C 3.486475 0.000000 13 C 4.666632 1.340180 0.000000 14 H 4.960220 2.136888 1.081023 0.000000 15 H 5.608410 2.135283 1.080876 1.803174 0.000000 16 C 2.194404 1.488190 2.497346 2.788297 3.495279 17 C 2.668647 2.491865 2.974309 2.746160 4.054823 18 H 2.483722 3.490161 4.053170 3.771618 5.133846 19 H 3.747619 2.779736 2.743667 2.142789 3.772386 16 17 18 19 16 C 0.000000 17 C 1.341486 0.000000 18 H 2.135228 1.079306 0.000000 19 H 2.137853 1.079270 1.798912 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 0.580728 -0.356798 1.733417 2 6 0 -0.684901 -1.559505 0.081709 3 6 0 0.127326 -1.589544 1.202389 4 1 0 1.322550 -0.363635 2.534892 5 1 0 0.533985 -2.522943 1.579454 6 1 0 -0.889393 -2.465110 -0.493353 7 8 0 0.656265 -0.852413 -1.159293 8 16 0 1.392665 0.363039 -0.798736 9 8 0 2.750292 0.502274 -0.379788 10 6 0 0.201501 0.832223 1.134147 11 1 0 0.616282 1.778208 1.488988 12 6 0 -1.555688 -0.381309 -0.176707 13 6 0 -2.713841 -0.519274 -0.836805 14 1 0 -3.394025 0.298994 -1.027586 15 1 0 -3.066163 -1.462566 -1.229696 16 6 0 -1.054634 0.913272 0.359683 17 6 0 -1.686788 2.082052 0.175511 18 1 0 -1.330794 3.019656 0.574343 19 1 0 -2.609772 2.183189 -0.374668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5507778 0.9427736 0.8614842 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 347.7197685025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005328 -0.001448 0.001625 Ang= -0.66 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) = 0.641049736083E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000518346 -0.000504590 -0.000812417 2 6 -0.000885186 0.000025580 -0.001717691 3 6 -0.000012235 0.001059256 0.000453456 4 1 0.000151153 -0.000150017 0.000040370 5 1 0.000076744 0.000001874 -0.000157641 6 1 0.000014285 0.000283663 -0.000187314 7 8 0.001073532 -0.001468540 0.001992246 8 16 0.000678465 -0.000731336 0.000260706 9 8 -0.000267274 0.000121265 0.001163058 10 6 -0.000098190 0.001402505 -0.000985705 11 1 0.000048438 -0.000305942 0.000090677 12 6 0.000110311 0.000287979 -0.000168365 13 6 -0.000256121 0.000117420 -0.000099942 14 1 0.000048543 -0.000040124 0.000060919 15 1 0.000037504 -0.000006027 0.000025422 16 6 -0.000172203 -0.000034104 0.000019960 17 6 -0.000054687 0.000005905 0.000000442 18 1 0.000005629 -0.000012357 0.000033245 19 1 0.000019637 -0.000052410 -0.000011429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992246 RMS 0.000585395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883559 RMS 0.000415036 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 1 3 4 5 6 DE= -5.45D-05 DEPred=-6.45D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 7.1352D-01 1.8079D-01 Trust test= 8.45D-01 RLast= 6.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00706 0.01394 0.01470 0.01735 0.02061 Eigenvalues --- 0.02103 0.02207 0.02486 0.02858 0.02880 Eigenvalues --- 0.02899 0.02999 0.03666 0.03997 0.06346 Eigenvalues --- 0.11595 0.13681 0.15040 0.15748 0.15964 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.19343 Eigenvalues --- 0.20183 0.22250 0.24187 0.24978 0.25042 Eigenvalues --- 0.27740 0.32450 0.33555 0.34450 0.34711 Eigenvalues --- 0.34801 0.34940 0.35468 0.35810 0.35921 Eigenvalues --- 0.35991 0.36044 0.43156 0.44809 0.47065 Eigenvalues --- 0.56915 0.57378 0.87459 1.076031000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.54341883D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85912 0.16548 -0.02460 Iteration 1 RMS(Cart)= 0.00477224 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67730 -0.00090 0.00028 -0.00209 -0.00181 2.67549 R2 2.06379 -0.00016 0.00012 -0.00059 -0.00047 2.06332 R3 2.61624 0.00010 -0.00047 0.00106 0.00059 2.61683 R4 2.61612 0.00027 -0.00031 0.00119 0.00088 2.61700 R5 2.06373 -0.00021 0.00001 -0.00054 -0.00052 2.06321 R6 3.70251 0.00288 0.00000 0.00000 0.00000 3.70251 R7 2.81131 -0.00005 -0.00036 0.00040 0.00004 2.81135 R8 2.05171 -0.00009 0.00006 -0.00036 -0.00029 2.05142 R9 2.77063 0.00084 0.00003 0.00064 0.00067 2.77130 R10 2.69778 0.00116 -0.00017 0.00110 0.00094 2.69872 R11 4.38117 0.00162 0.00000 0.00000 0.00000 4.38117 R12 2.06391 -0.00016 -0.00007 -0.00024 -0.00031 2.06360 R13 2.79286 -0.00023 -0.00027 0.00014 -0.00013 2.79273 R14 2.53257 -0.00009 0.00014 -0.00042 -0.00028 2.53229 R15 2.81227 -0.00033 -0.00015 -0.00024 -0.00040 2.81187 R16 2.04284 0.00001 0.00004 -0.00007 -0.00003 2.04281 R17 2.04256 -0.00002 0.00004 -0.00013 -0.00009 2.04247 R18 2.53504 -0.00005 0.00004 -0.00018 -0.00014 2.53490 R19 2.03959 0.00001 0.00000 0.00002 0.00002 2.03961 R20 2.03953 0.00004 -0.00002 0.00013 0.00011 2.03963 A1 2.07945 -0.00002 0.00020 -0.00035 -0.00014 2.07931 A2 2.09137 0.00011 -0.00036 0.00022 -0.00014 2.09124 A3 2.10494 -0.00011 -0.00017 -0.00014 -0.00031 2.10463 A4 2.11547 0.00008 -0.00010 0.00033 0.00022 2.11569 A5 1.69004 0.00014 -0.00041 0.00411 0.00369 1.69373 A6 2.09580 -0.00005 0.00042 -0.00226 -0.00184 2.09396 A7 1.66485 0.00017 -0.00057 0.00295 0.00239 1.66724 A8 2.04392 -0.00009 -0.00009 0.00010 0.00000 2.04392 A9 1.57563 -0.00009 0.00008 0.00004 0.00011 1.57574 A10 2.06269 -0.00010 -0.00006 -0.00013 -0.00019 2.06250 A11 2.09209 0.00013 0.00014 0.00047 0.00061 2.09270 A12 2.11711 -0.00003 -0.00005 -0.00021 -0.00025 2.11686 A13 2.07971 0.00004 -0.00001 0.00130 0.00125 2.08096 A14 2.25321 -0.00009 0.00009 -0.00004 0.00006 2.25327 A15 2.09350 0.00008 -0.00010 0.00177 0.00167 2.09516 A16 2.10219 -0.00001 0.00027 -0.00087 -0.00060 2.10160 A17 2.03257 -0.00006 0.00021 0.00009 0.00030 2.03287 A18 2.10582 -0.00007 0.00002 0.00001 0.00003 2.10585 A19 2.01446 -0.00004 -0.00010 -0.00046 -0.00057 2.01389 A20 2.16282 0.00010 0.00010 0.00044 0.00055 2.16336 A21 2.15645 -0.00003 0.00005 -0.00024 -0.00019 2.15626 A22 2.15384 0.00003 0.00000 0.00015 0.00015 2.15398 A23 1.97289 0.00000 -0.00004 0.00010 0.00005 1.97294 A24 2.01234 -0.00006 -0.00014 -0.00005 -0.00020 2.01214 A25 2.11793 0.00007 0.00000 0.00025 0.00025 2.11818 A26 2.15288 -0.00001 0.00015 -0.00021 -0.00005 2.15283 A27 2.15401 0.00000 -0.00002 0.00003 0.00002 2.15403 A28 2.15871 -0.00002 0.00006 -0.00027 -0.00020 2.15851 A29 1.97039 0.00003 -0.00004 0.00021 0.00018 1.97056 D1 -3.00546 0.00016 0.00115 0.00173 0.00288 -3.00258 D2 -0.02261 0.00012 0.00140 0.00264 0.00403 -0.01858 D3 0.00630 -0.00004 -0.00158 -0.00057 -0.00216 0.00415 D4 2.98915 -0.00008 -0.00134 0.00033 -0.00101 2.98814 D5 -3.05168 0.00023 0.00252 0.00543 0.00795 -3.04373 D6 0.45215 0.00020 0.00125 0.00225 0.00350 0.45565 D7 -0.04184 0.00003 -0.00022 0.00307 0.00285 -0.03899 D8 -2.82119 0.00000 -0.00150 -0.00010 -0.00160 -2.82280 D9 2.91206 0.00012 0.00013 0.00304 0.00316 2.91522 D10 -0.06841 0.00014 -0.00014 0.00206 0.00192 -0.06649 D11 1.15705 -0.00019 0.00109 -0.00318 -0.00211 1.15494 D12 -1.82341 -0.00017 0.00082 -0.00416 -0.00335 -1.82677 D13 -0.48884 -0.00016 0.00117 -0.00528 -0.00410 -0.49294 D14 2.81388 -0.00014 0.00091 -0.00626 -0.00535 2.80853 D15 -0.90771 0.00023 0.00186 0.00252 0.00438 -0.90333 D16 -3.04356 0.00009 0.00215 0.00081 0.00296 -3.04060 D17 1.19292 0.00018 0.00227 0.00055 0.00282 1.19574 D18 -2.62688 0.00016 -0.00176 0.00997 0.00820 -2.61868 D19 0.50077 0.00024 -0.00040 0.00944 0.00903 0.50980 D20 0.26578 -0.00008 -0.00076 0.00203 0.00127 0.26705 D21 -2.88976 0.00000 0.00060 0.00150 0.00210 -2.88765 D22 1.94476 0.00006 -0.00136 0.00538 0.00403 1.94879 D23 -1.21077 0.00013 -0.00001 0.00485 0.00485 -1.20592 D24 1.85959 0.00062 0.00250 0.00254 0.00504 1.86463 D25 -0.40810 -0.00009 -0.00051 0.00228 0.00177 -0.40633 D26 2.72456 -0.00004 -0.00001 0.00116 0.00115 2.72571 D27 3.08357 -0.00014 -0.00168 -0.00114 -0.00281 3.08076 D28 -0.06696 -0.00010 -0.00118 -0.00225 -0.00343 -0.07038 D29 3.11275 0.00011 0.00082 0.00138 0.00219 3.11495 D30 -0.02381 0.00001 0.00022 -0.00013 0.00009 -0.02372 D31 -0.01367 0.00003 -0.00066 0.00196 0.00130 -0.01237 D32 3.13295 -0.00007 -0.00125 0.00045 -0.00080 3.13215 D33 -0.05375 -0.00010 0.00005 -0.00762 -0.00756 -0.06131 D34 3.09698 -0.00015 -0.00045 -0.00649 -0.00694 3.09004 D35 3.07339 -0.00003 0.00146 -0.00818 -0.00671 3.06668 D36 -0.05907 -0.00008 0.00095 -0.00704 -0.00608 -0.06515 D37 -0.00397 0.00000 0.00026 -0.00011 0.00014 -0.00383 D38 -3.13106 -0.00005 -0.00081 0.00158 0.00076 -3.13029 D39 3.12795 0.00005 0.00079 -0.00131 -0.00052 3.12743 D40 0.00086 0.00000 -0.00028 0.00038 0.00010 0.00096 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.012750 0.001800 NO RMS Displacement 0.004776 0.001200 NO Predicted change in Energy=-1.260305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110610 1.905683 -1.729242 2 6 0 0.137515 -0.151097 -2.946553 3 6 0 -0.699370 0.780902 -2.355936 4 1 0 -0.741258 2.580521 -1.146969 5 1 0 -1.761677 0.590511 -2.238858 6 1 0 -0.234477 -1.129728 -3.256285 7 8 0 0.990078 -0.785622 -1.300557 8 16 0 1.574402 0.190054 -0.374671 9 8 0 1.093861 0.623643 0.898337 10 6 0 1.266689 2.049230 -1.725160 11 1 0 1.729734 2.864713 -1.165637 12 6 0 1.461379 0.270346 -3.478554 13 6 0 2.013302 -0.366577 -4.520377 14 1 0 2.960248 -0.084976 -4.959210 15 1 0 1.555345 -1.214131 -5.010397 16 6 0 2.086491 1.430610 -2.787830 17 6 0 3.301664 1.906398 -3.098253 18 1 0 3.750876 2.755735 -2.606563 19 1 0 3.927176 1.490401 -3.873255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402864 0.000000 3 C 1.415810 1.384856 0.000000 4 H 1.091863 3.387105 2.168407 0.000000 5 H 2.171499 2.158181 1.085565 2.488698 0.000000 6 H 3.400136 1.091802 2.162697 4.297905 2.515297 7 O 2.939117 1.959284 2.534178 3.788408 3.216568 8 S 2.759984 2.965739 3.073199 3.416586 3.842523 9 O 3.162048 4.037079 3.718966 3.373472 4.242310 10 C 1.384765 2.758310 2.423206 2.156021 3.400404 11 H 2.150407 3.847328 3.414620 2.487351 4.302760 12 C 2.864537 1.487702 2.487927 3.952823 3.468060 13 C 4.179067 2.458033 3.655148 5.258600 4.513514 14 H 4.881146 3.467417 4.573794 5.944679 5.491190 15 H 4.824378 2.720245 4.013733 5.882163 4.684100 16 C 2.484664 2.515054 2.893040 3.465673 3.976875 17 C 3.676657 3.777319 4.222091 4.539513 5.301654 18 H 4.050105 4.649907 4.875189 4.726561 5.933939 19 H 4.590530 4.232590 4.920425 5.515005 5.986994 6 7 8 9 10 6 H 0.000000 7 O 2.332985 0.000000 8 S 3.649325 1.466507 0.000000 9 O 4.701030 2.613797 1.428100 0.000000 10 C 3.834530 2.879790 2.318414 2.990803 0.000000 11 H 4.917773 3.726961 2.793484 3.112349 1.092011 12 C 2.210326 2.465941 3.106978 4.406480 2.505339 13 C 2.689394 3.404384 4.205871 5.584655 3.769190 14 H 3.767988 4.214050 4.797313 6.188409 4.228718 15 H 2.507487 3.777043 4.843764 6.205120 4.639572 16 C 3.487359 2.885445 2.761259 3.901838 1.477848 17 C 4.663403 3.977702 3.653378 4.742635 2.459046 18 H 5.603748 4.676416 4.037462 4.887726 2.728956 19 H 4.956318 4.519469 4.412090 5.616675 3.464793 11 12 13 14 15 11 H 0.000000 12 C 3.486020 0.000000 13 C 4.666468 1.340031 0.000000 14 H 4.960446 2.136634 1.081009 0.000000 15 H 5.607990 2.135191 1.080829 1.803154 0.000000 16 C 2.194410 1.487978 2.497390 2.788430 3.495222 17 C 2.669145 2.491574 2.974681 2.746870 4.055074 18 H 2.484584 3.489888 4.053477 3.772224 5.134063 19 H 3.748157 2.779294 2.744094 2.143842 3.772687 16 17 18 19 16 C 0.000000 17 C 1.341410 0.000000 18 H 2.135179 1.079316 0.000000 19 H 2.137719 1.079327 1.799072 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 0.571952 -0.376548 1.734690 2 6 0 -0.688968 -1.558456 0.065280 3 6 0 0.117745 -1.601947 1.190068 4 1 0 1.311548 -0.393386 2.537734 5 1 0 0.518387 -2.540391 1.560553 6 1 0 -0.895892 -2.457999 -0.517847 7 8 0 0.654727 -0.840070 -1.166466 8 16 0 1.396339 0.368343 -0.791777 9 8 0 2.756787 0.497986 -0.377237 10 6 0 0.201339 0.819361 1.143061 11 1 0 0.621922 1.760736 1.502798 12 6 0 -1.557669 -0.376125 -0.181110 13 6 0 -2.717417 -0.505761 -0.839794 14 1 0 -3.395083 0.316158 -1.023641 15 1 0 -3.072878 -1.444732 -1.240008 16 6 0 -1.051413 0.912281 0.364593 17 6 0 -1.676704 2.085450 0.185522 18 1 0 -1.317229 3.018663 0.591497 19 1 0 -2.597498 2.194617 -0.366898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5505699 0.9418278 0.8606793 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 347.6659655329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004295 0.000703 0.001574 Ang= -0.53 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) = 0.639742036702E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.000091447 -0.000306181 -0.000023192 2 6 -0.001061127 0.000406221 -0.001941576 3 6 -0.000010360 0.000318487 0.000080249 4 1 0.000072500 0.000063260 0.000008650 5 1 -0.000003288 -0.000047123 -0.000099396 6 1 0.000035523 0.000115516 -0.000007703 7 8 0.000855306 -0.001193060 0.001922556 8 16 0.000388452 -0.000834049 0.000463244 9 8 -0.000161151 0.000120775 0.000448310 10 6 -0.000081977 0.001165007 -0.000608106 11 1 -0.000084277 -0.000041611 -0.000102708 12 6 0.000125616 0.000073757 0.000079861 13 6 -0.000092550 -0.000013730 -0.000108782 14 1 0.000019881 0.000012373 -0.000016439 15 1 0.000011358 0.000002567 -0.000011996 16 6 -0.000196659 0.000171258 -0.000082079 17 6 0.000044044 0.000062702 -0.000058361 18 1 0.000015233 -0.000026802 0.000028056 19 1 0.000032030 -0.000049365 0.000029411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941576 RMS 0.000501818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410778 RMS 0.000308033 Search for a local minimum. Step number 7 out of a maximum of 99 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 2 1 3 4 5 6 7 DE= -1.31D-05 DEPred=-1.26D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 7.1352D-01 7.9502D-02 Trust test= 1.04D+00 RLast= 2.65D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00669 0.01332 0.01505 0.01737 0.02058 Eigenvalues --- 0.02098 0.02221 0.02600 0.02859 0.02887 Eigenvalues --- 0.02926 0.03148 0.03398 0.03892 0.06181 Eigenvalues --- 0.11785 0.14204 0.15057 0.15748 0.15973 Eigenvalues --- 0.15998 0.16000 0.16001 0.16047 0.19973 Eigenvalues --- 0.20307 0.22881 0.24189 0.24956 0.25034 Eigenvalues --- 0.29460 0.32790 0.33574 0.34347 0.34711 Eigenvalues --- 0.34751 0.34903 0.35483 0.35817 0.35922 Eigenvalues --- 0.35992 0.36041 0.43496 0.44850 0.47228 Eigenvalues --- 0.56965 0.57601 0.86237 1.036571000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.91377671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09456 -0.07424 -0.04417 0.02385 Iteration 1 RMS(Cart)= 0.00261154 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67549 -0.00004 -0.00030 -0.00018 -0.00048 2.67502 R2 2.06332 0.00000 -0.00009 0.00000 -0.00009 2.06323 R3 2.61683 -0.00007 0.00019 -0.00028 -0.00010 2.61673 R4 2.61700 0.00008 0.00018 0.00023 0.00041 2.61741 R5 2.06321 -0.00011 -0.00007 -0.00040 -0.00047 2.06274 R6 3.70251 0.00241 0.00000 0.00000 0.00000 3.70251 R7 2.81135 0.00013 0.00002 0.00037 0.00039 2.81174 R8 2.05142 0.00000 -0.00006 0.00000 -0.00006 2.05136 R9 2.77130 0.00034 0.00014 0.00040 0.00054 2.77183 R10 2.69872 0.00049 0.00009 0.00058 0.00066 2.69938 R11 4.38117 0.00131 0.00000 0.00000 0.00000 4.38117 R12 2.06360 -0.00012 -0.00004 -0.00040 -0.00044 2.06316 R13 2.79273 -0.00006 0.00005 -0.00024 -0.00019 2.79254 R14 2.53229 0.00008 -0.00007 0.00017 0.00010 2.53239 R15 2.81187 0.00004 -0.00002 0.00013 0.00011 2.81198 R16 2.04281 0.00003 0.00000 0.00008 0.00008 2.04289 R17 2.04247 0.00000 -0.00002 -0.00001 -0.00002 2.04245 R18 2.53490 0.00008 -0.00003 0.00014 0.00011 2.53501 R19 2.03961 0.00000 0.00001 -0.00001 0.00000 2.03961 R20 2.03963 0.00002 0.00001 0.00006 0.00007 2.03970 A1 2.07931 0.00002 -0.00002 0.00048 0.00046 2.07977 A2 2.09124 0.00016 0.00012 0.00050 0.00061 2.09185 A3 2.10463 -0.00016 -0.00006 -0.00082 -0.00089 2.10374 A4 2.11569 0.00011 0.00002 0.00034 0.00036 2.11605 A5 1.69373 -0.00016 0.00015 0.00057 0.00073 1.69446 A6 2.09396 -0.00015 -0.00027 -0.00116 -0.00144 2.09252 A7 1.66724 0.00000 0.00020 0.00081 0.00100 1.66825 A8 2.04392 0.00003 0.00001 0.00018 0.00018 2.04410 A9 1.57574 0.00025 0.00061 0.00108 0.00170 1.57744 A10 2.06250 -0.00003 -0.00002 -0.00007 -0.00008 2.06243 A11 2.09270 0.00011 0.00014 0.00068 0.00081 2.09351 A12 2.11686 -0.00008 -0.00011 -0.00055 -0.00066 2.11620 A13 2.08096 -0.00035 -0.00040 -0.00062 -0.00099 2.07996 A14 2.25327 -0.00004 0.00023 -0.00022 0.00001 2.25328 A15 2.09516 0.00001 0.00029 -0.00010 0.00019 2.09536 A16 2.10160 -0.00008 -0.00017 -0.00054 -0.00071 2.10088 A17 2.03287 0.00005 0.00004 0.00015 0.00019 2.03307 A18 2.10585 -0.00009 -0.00005 -0.00035 -0.00040 2.10545 A19 2.01389 0.00008 0.00000 0.00020 0.00020 2.01409 A20 2.16336 0.00001 0.00004 0.00012 0.00016 2.16352 A21 2.15626 -0.00001 -0.00005 -0.00006 -0.00011 2.15615 A22 2.15398 0.00002 0.00003 0.00015 0.00018 2.15416 A23 1.97294 -0.00001 0.00002 -0.00009 -0.00007 1.97287 A24 2.01214 0.00000 0.00002 0.00002 0.00005 2.01218 A25 2.11818 0.00003 0.00002 0.00010 0.00012 2.11830 A26 2.15283 -0.00003 -0.00005 -0.00010 -0.00015 2.15268 A27 2.15403 0.00000 -0.00001 0.00005 0.00003 2.15406 A28 2.15851 -0.00001 -0.00003 -0.00005 -0.00008 2.15843 A29 1.97056 0.00000 0.00004 0.00005 0.00008 1.97064 D1 -3.00258 0.00003 0.00022 0.00016 0.00038 -3.00220 D2 -0.01858 0.00002 0.00027 0.00058 0.00085 -0.01774 D3 0.00415 0.00010 0.00049 0.00137 0.00187 0.00601 D4 2.98814 0.00010 0.00054 0.00178 0.00233 2.99048 D5 -3.04373 -0.00007 0.00042 -0.00152 -0.00111 -3.04483 D6 0.45565 -0.00001 -0.00014 0.00004 -0.00009 0.45556 D7 -0.03899 0.00002 0.00070 -0.00019 0.00051 -0.03848 D8 -2.82280 0.00008 0.00015 0.00137 0.00152 -2.82128 D9 2.91522 0.00001 0.00031 0.00059 0.00090 2.91612 D10 -0.06649 0.00000 0.00024 0.00005 0.00029 -0.06620 D11 1.15494 0.00010 -0.00003 -0.00083 -0.00085 1.15409 D12 -1.82677 0.00009 -0.00011 -0.00136 -0.00146 -1.82823 D13 -0.49294 -0.00007 -0.00079 -0.00222 -0.00301 -0.49595 D14 2.80853 -0.00008 -0.00086 -0.00276 -0.00362 2.80491 D15 -0.90333 0.00012 -0.00149 0.00170 0.00020 -0.90313 D16 -3.04060 0.00005 -0.00159 0.00107 -0.00052 -3.04112 D17 1.19574 -0.00001 -0.00168 0.00072 -0.00095 1.19479 D18 -2.61868 0.00005 0.00099 0.00475 0.00574 -2.61294 D19 0.50980 0.00001 0.00070 0.00185 0.00255 0.51235 D20 0.26705 -0.00002 -0.00006 0.00209 0.00203 0.26908 D21 -2.88765 -0.00006 -0.00035 -0.00081 -0.00116 -2.88882 D22 1.94879 0.00011 0.00048 0.00357 0.00404 1.95283 D23 -1.20592 0.00006 0.00019 0.00067 0.00085 -1.20507 D24 1.86463 0.00006 0.00201 -0.00066 0.00135 1.86597 D25 -0.40633 -0.00003 0.00009 -0.00029 -0.00021 -0.40654 D26 2.72571 0.00001 -0.00033 0.00245 0.00211 2.72783 D27 3.08076 0.00002 -0.00050 0.00126 0.00076 3.08152 D28 -0.07038 0.00007 -0.00092 0.00400 0.00308 -0.06730 D29 3.11495 -0.00003 -0.00007 -0.00158 -0.00165 3.11330 D30 -0.02372 -0.00002 -0.00003 -0.00169 -0.00172 -0.02544 D31 -0.01237 0.00002 0.00024 0.00158 0.00183 -0.01054 D32 3.13215 0.00003 0.00028 0.00147 0.00175 3.13391 D33 -0.06131 0.00004 -0.00034 -0.00062 -0.00096 -0.06228 D34 3.09004 -0.00001 0.00009 -0.00343 -0.00334 3.08670 D35 3.06668 -0.00001 -0.00064 -0.00364 -0.00428 3.06240 D36 -0.06515 -0.00006 -0.00021 -0.00644 -0.00665 -0.07180 D37 -0.00383 0.00001 0.00002 -0.00002 0.00000 -0.00383 D38 -3.13029 -0.00008 0.00062 -0.00370 -0.00308 -3.13338 D39 3.12743 0.00006 -0.00044 0.00295 0.00251 3.12994 D40 0.00096 -0.00003 0.00016 -0.00073 -0.00057 0.00039 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.008212 0.001800 NO RMS Displacement 0.002612 0.001200 NO Predicted change in Energy=-2.601566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110434 1.904713 -1.729859 2 6 0 0.138801 -0.153375 -2.944557 3 6 0 -0.698716 0.779756 -2.356117 4 1 0 -0.741125 2.580539 -1.148867 5 1 0 -1.761264 0.589543 -2.241283 6 1 0 -0.232879 -1.131738 -3.254633 7 8 0 0.990538 -0.786271 -1.297505 8 16 0 1.574066 0.191597 -0.372981 9 8 0 1.093402 0.626312 0.899991 10 6 0 1.266689 2.049438 -1.725382 11 1 0 1.728888 2.865836 -1.166951 12 6 0 1.461827 0.269737 -3.477898 13 6 0 2.011458 -0.364549 -4.522604 14 1 0 2.956864 -0.080929 -4.963555 15 1 0 1.553210 -1.211690 -5.013039 16 6 0 2.086438 1.430802 -2.787943 17 6 0 3.302371 1.905455 -3.097382 18 1 0 3.752304 2.753929 -2.604866 19 1 0 3.928934 1.487507 -3.870537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402777 0.000000 3 C 1.415558 1.385074 0.000000 4 H 1.091817 3.387191 2.168426 0.000000 5 H 2.171742 2.157955 1.085531 2.489602 0.000000 6 H 3.399994 1.091553 2.162901 4.298088 2.515084 7 O 2.939467 1.959284 2.535089 3.788952 3.218074 8 S 2.759244 2.965130 3.073158 3.416014 3.843610 9 O 3.162221 4.037291 3.719875 3.373768 4.244770 10 C 1.384714 2.758787 2.423373 2.155401 3.400874 11 H 2.150286 3.847583 3.414544 2.486501 4.303122 12 C 2.863703 1.487909 2.487259 3.951859 3.466960 13 C 4.177487 2.457981 3.653510 5.256649 4.510892 14 H 4.879332 3.467431 4.571955 5.942254 5.488263 15 H 4.822753 2.720147 4.012014 5.880204 4.681112 16 C 2.484025 2.515439 2.892648 3.464618 3.976350 17 C 3.676596 3.777606 4.222010 4.538977 5.301408 18 H 4.050623 4.650291 4.875532 4.726616 5.934323 19 H 4.590540 4.232616 4.920317 5.514677 5.986582 6 7 8 9 10 6 H 0.000000 7 O 2.333763 0.000000 8 S 3.649683 1.466791 0.000000 9 O 4.702198 2.614376 1.428451 0.000000 10 C 3.834996 2.881073 2.318414 2.991303 0.000000 11 H 4.918084 3.728283 2.793906 3.113126 1.091778 12 C 2.210431 2.468072 3.107928 4.407811 2.505340 13 C 2.689494 3.409016 4.209511 5.588307 3.769147 14 H 3.768166 4.219463 4.802059 6.193049 4.228584 15 H 2.507688 3.781901 4.847658 6.209155 4.639584 16 C 3.487641 2.887527 2.762281 3.903099 1.477747 17 C 4.663396 3.978632 3.653315 4.742862 2.459089 18 H 5.603775 4.676490 4.036282 4.886771 2.729118 19 H 4.955852 4.519373 4.411087 5.616034 3.464825 11 12 13 14 15 11 H 0.000000 12 C 3.485905 0.000000 13 C 4.666438 1.340083 0.000000 14 H 4.960399 2.136651 1.081051 0.000000 15 H 5.607983 2.135330 1.080817 1.803140 0.000000 16 C 2.194261 1.488035 2.497590 2.788595 3.495447 17 C 2.669222 2.491579 2.975001 2.747307 4.055354 18 H 2.484821 3.489940 4.053785 3.772607 5.134340 19 H 3.748249 2.779163 2.744452 2.144668 3.772935 16 17 18 19 16 C 0.000000 17 C 1.341470 0.000000 18 H 2.135250 1.079315 0.000000 19 H 2.137760 1.079365 1.799152 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 0.570045 -0.377141 1.734054 2 6 0 -0.689259 -1.557938 0.062764 3 6 0 0.115299 -1.602007 1.189341 4 1 0 1.308267 -0.394026 2.538297 5 1 0 0.513071 -2.541217 1.560876 6 1 0 -0.897167 -2.457221 -0.519946 7 8 0 0.656470 -0.840584 -1.167362 8 16 0 1.397858 0.367640 -0.790516 9 8 0 2.758337 0.496907 -0.374751 10 6 0 0.200891 0.819409 1.142931 11 1 0 0.621309 1.760164 1.503773 12 6 0 -1.558060 -0.375120 -0.182182 13 6 0 -2.719902 -0.505202 -0.837181 14 1 0 -3.398507 0.316528 -1.018636 15 1 0 -3.076315 -1.444159 -1.236548 16 6 0 -1.051525 0.912960 0.364189 17 6 0 -1.675167 2.086760 0.183060 18 1 0 -1.314472 3.020156 0.587526 19 1 0 -2.594305 2.196629 -0.372047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5512104 0.9414502 0.8600221 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 347.6386626272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000257 0.000291 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639438429681E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000070908 -0.000087939 -0.000018328 2 6 -0.000920019 0.000691491 -0.001975674 3 6 0.000002116 0.000060501 0.000071657 4 1 -0.000016242 0.000037871 0.000054220 5 1 -0.000016567 -0.000020465 -0.000015725 6 1 0.000034098 0.000003250 0.000051907 7 8 0.000831646 -0.000925642 0.001828711 8 16 0.000301432 -0.000830654 0.000647540 9 8 -0.000079161 0.000025602 0.000123510 10 6 -0.000068650 0.001026026 -0.000735721 11 1 -0.000029753 0.000012032 -0.000018715 12 6 0.000011753 0.000100005 -0.000036342 13 6 -0.000055533 0.000016430 -0.000000425 14 1 0.000003096 0.000013067 -0.000013835 15 1 0.000014352 -0.000009061 0.000010865 16 6 0.000035791 -0.000068762 0.000020178 17 6 0.000061959 -0.000083114 0.000053290 18 1 -0.000024106 0.000020337 -0.000032264 19 1 -0.000015305 0.000019026 -0.000014848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975674 RMS 0.000477801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214527 RMS 0.000272039 Search for a local minimum. Step number 8 out of a maximum of 99 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 2 1 3 4 5 6 7 8 DE= -3.04D-06 DEPred=-2.60D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 7.1352D-01 4.5960D-02 Trust test= 1.17D+00 RLast= 1.53D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00526 0.01297 0.01479 0.01808 0.02045 Eigenvalues --- 0.02119 0.02228 0.02634 0.02855 0.02886 Eigenvalues --- 0.02965 0.03157 0.03839 0.04109 0.06367 Eigenvalues --- 0.11844 0.14337 0.15077 0.15651 0.15830 Eigenvalues --- 0.15998 0.16000 0.16001 0.16017 0.19625 Eigenvalues --- 0.20409 0.22428 0.24281 0.24920 0.25049 Eigenvalues --- 0.27988 0.32655 0.33484 0.34151 0.34722 Eigenvalues --- 0.34877 0.34988 0.35510 0.35810 0.35923 Eigenvalues --- 0.35992 0.36049 0.43776 0.44849 0.47588 Eigenvalues --- 0.56950 0.57771 0.84288 1.017941000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.46240529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11315 -0.06397 -0.04105 -0.01761 0.00949 Iteration 1 RMS(Cart)= 0.00205142 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 -0.00001 -0.00019 -0.00003 -0.00023 2.67479 R2 2.06323 0.00006 -0.00005 0.00019 0.00014 2.06338 R3 2.61673 0.00010 0.00007 0.00018 0.00025 2.61698 R4 2.61741 0.00005 0.00013 0.00016 0.00028 2.61769 R5 2.06274 -0.00003 -0.00009 -0.00012 -0.00021 2.06252 R6 3.70251 0.00221 0.00000 0.00000 0.00000 3.70251 R7 2.81174 0.00002 0.00005 0.00008 0.00014 2.81188 R8 2.05136 0.00002 -0.00004 0.00007 0.00003 2.05139 R9 2.77183 0.00018 0.00012 0.00024 0.00036 2.77220 R10 2.69938 0.00014 0.00012 0.00025 0.00037 2.69975 R11 4.38117 0.00122 0.00000 0.00000 0.00000 4.38117 R12 2.06316 -0.00001 -0.00007 -0.00008 -0.00015 2.06301 R13 2.79254 0.00002 0.00000 0.00007 0.00007 2.79260 R14 2.53239 -0.00002 -0.00002 -0.00001 -0.00003 2.53236 R15 2.81198 -0.00005 0.00000 -0.00018 -0.00018 2.81180 R16 2.04289 0.00001 0.00001 0.00004 0.00005 2.04294 R17 2.04245 0.00000 -0.00001 -0.00001 -0.00002 2.04242 R18 2.53501 0.00000 0.00000 0.00003 0.00003 2.53504 R19 2.03961 -0.00001 0.00000 -0.00003 -0.00002 2.03959 R20 2.03970 -0.00001 0.00001 0.00000 0.00001 2.03972 A1 2.07977 0.00002 0.00004 0.00013 0.00017 2.07994 A2 2.09185 0.00000 0.00011 0.00011 0.00022 2.09207 A3 2.10374 -0.00002 -0.00013 -0.00026 -0.00039 2.10335 A4 2.11605 0.00002 0.00005 0.00016 0.00021 2.11626 A5 1.69446 -0.00011 0.00018 -0.00009 0.00010 1.69456 A6 2.09252 0.00000 -0.00029 -0.00026 -0.00055 2.09196 A7 1.66825 -0.00001 0.00022 -0.00020 0.00002 1.66826 A8 2.04410 -0.00001 0.00002 0.00006 0.00008 2.04417 A9 1.57744 0.00010 0.00043 0.00046 0.00090 1.57833 A10 2.06243 -0.00002 -0.00002 -0.00005 -0.00007 2.06236 A11 2.09351 0.00004 0.00015 0.00022 0.00038 2.09389 A12 2.11620 -0.00002 -0.00012 -0.00011 -0.00023 2.11597 A13 2.07996 -0.00020 -0.00026 -0.00029 -0.00053 2.07943 A14 2.25328 -0.00010 0.00009 -0.00057 -0.00047 2.25280 A15 2.09536 -0.00002 0.00016 -0.00025 -0.00009 2.09527 A16 2.10088 0.00001 -0.00015 0.00025 0.00009 2.10098 A17 2.03307 0.00002 0.00004 0.00006 0.00010 2.03316 A18 2.10545 -0.00004 -0.00006 -0.00013 -0.00019 2.10525 A19 2.01409 0.00004 0.00002 0.00010 0.00011 2.01421 A20 2.16352 0.00000 0.00004 0.00003 0.00007 2.16359 A21 2.15615 0.00000 -0.00004 -0.00002 -0.00006 2.15609 A22 2.15416 0.00001 0.00003 0.00006 0.00009 2.15425 A23 1.97287 0.00000 0.00000 -0.00004 -0.00003 1.97284 A24 2.01218 -0.00002 0.00001 -0.00004 -0.00003 2.01215 A25 2.11830 0.00004 0.00002 0.00017 0.00020 2.11849 A26 2.15268 -0.00002 -0.00004 -0.00013 -0.00017 2.15251 A27 2.15406 0.00000 0.00000 -0.00001 -0.00001 2.15405 A28 2.15843 0.00000 -0.00002 -0.00001 -0.00003 2.15839 A29 1.97064 0.00000 0.00003 0.00001 0.00004 1.97068 D1 -3.00220 0.00001 0.00016 -0.00016 0.00001 -3.00219 D2 -0.01774 0.00001 0.00025 0.00027 0.00052 -0.01721 D3 0.00601 0.00002 0.00038 -0.00038 0.00000 0.00602 D4 2.99048 0.00002 0.00047 0.00005 0.00052 2.99100 D5 -3.04483 -0.00002 0.00013 -0.00055 -0.00042 -3.04525 D6 0.45556 -0.00003 -0.00002 -0.00075 -0.00077 0.45478 D7 -0.03848 0.00000 0.00037 -0.00074 -0.00037 -0.03885 D8 -2.82128 -0.00001 0.00021 -0.00094 -0.00073 -2.82201 D9 2.91612 -0.00002 0.00026 0.00010 0.00036 2.91648 D10 -0.06620 -0.00002 0.00015 -0.00037 -0.00022 -0.06642 D11 1.15409 0.00006 -0.00013 0.00035 0.00022 1.15432 D12 -1.82823 0.00005 -0.00025 -0.00011 -0.00036 -1.82858 D13 -0.49595 0.00000 -0.00070 -0.00009 -0.00079 -0.49674 D14 2.80491 -0.00001 -0.00081 -0.00056 -0.00137 2.80354 D15 -0.90313 0.00001 -0.00052 0.00111 0.00059 -0.90253 D16 -3.04112 0.00002 -0.00066 0.00101 0.00036 -3.04076 D17 1.19479 0.00002 -0.00074 0.00092 0.00018 1.19496 D18 -2.61294 0.00000 0.00114 0.00198 0.00312 -2.60982 D19 0.51235 0.00001 0.00067 0.00181 0.00248 0.51483 D20 0.26908 0.00002 0.00022 0.00182 0.00204 0.27112 D21 -2.88882 0.00003 -0.00025 0.00165 0.00140 -2.88741 D22 1.95283 0.00006 0.00070 0.00183 0.00253 1.95536 D23 -1.20507 0.00007 0.00023 0.00167 0.00189 -1.20317 D24 1.86597 -0.00001 0.00101 -0.00123 -0.00022 1.86575 D25 -0.40654 0.00002 0.00003 0.00241 0.00244 -0.40410 D26 2.72783 0.00002 0.00012 0.00204 0.00216 2.72999 D27 3.08152 0.00002 -0.00014 0.00228 0.00213 3.08365 D28 -0.06730 0.00001 -0.00006 0.00191 0.00185 -0.06545 D29 3.11330 -0.00001 -0.00019 -0.00040 -0.00059 3.11271 D30 -0.02544 -0.00001 -0.00021 -0.00082 -0.00103 -0.02647 D31 -0.01054 -0.00002 0.00032 -0.00021 0.00010 -0.01043 D32 3.13391 -0.00002 0.00030 -0.00064 -0.00033 3.13357 D33 -0.06228 -0.00001 -0.00033 -0.00280 -0.00313 -0.06541 D34 3.08670 0.00000 -0.00042 -0.00243 -0.00285 3.08385 D35 3.06240 0.00000 -0.00082 -0.00298 -0.00380 3.05861 D36 -0.07180 0.00000 -0.00091 -0.00260 -0.00351 -0.07531 D37 -0.00383 -0.00003 0.00001 -0.00082 -0.00081 -0.00463 D38 -3.13338 0.00003 -0.00009 0.00053 0.00043 -3.13294 D39 3.12994 -0.00004 0.00010 -0.00121 -0.00111 3.12883 D40 0.00039 0.00002 0.00000 0.00013 0.00013 0.00052 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005884 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-6.564189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110645 1.904296 -1.730405 2 6 0 0.139661 -0.154578 -2.943499 3 6 0 -0.698407 0.778675 -2.355684 4 1 0 -0.741495 2.580435 -1.149806 5 1 0 -1.760930 0.587992 -2.241244 6 1 0 -0.231352 -1.133204 -3.253143 7 8 0 0.991605 -0.786182 -1.296058 8 16 0 1.573890 0.193214 -0.372064 9 8 0 1.091753 0.628180 0.900487 10 6 0 1.266514 2.049938 -1.725998 11 1 0 1.728019 2.867267 -1.168512 12 6 0 1.461928 0.269790 -3.477927 13 6 0 2.010067 -0.362694 -4.524487 14 1 0 2.954561 -0.077860 -4.966669 15 1 0 1.551704 -1.209638 -5.015127 16 6 0 2.086917 1.430241 -2.787485 17 6 0 3.303630 1.903579 -3.095940 18 1 0 3.753601 2.752249 -2.603822 19 1 0 3.930350 1.484913 -3.868586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402751 0.000000 3 C 1.415437 1.385224 0.000000 4 H 1.091893 3.387339 2.168488 0.000000 5 H 2.171878 2.157966 1.085546 2.490043 0.000000 6 H 3.399957 1.091439 2.163065 4.298300 2.515166 7 O 2.939776 1.959284 2.535296 3.789345 3.218412 8 S 2.758722 2.964835 3.072596 3.415364 3.843267 9 O 3.161617 4.036758 3.718867 3.372802 4.243806 10 C 1.384845 2.758984 2.423536 2.155347 3.401203 11 H 2.150284 3.847727 3.414548 2.486186 4.303325 12 C 2.863290 1.487982 2.487055 3.951493 3.466619 13 C 4.176549 2.457896 3.652706 5.255623 4.509703 14 H 4.878302 3.467385 4.571112 5.941027 5.486999 15 H 4.821761 2.720047 4.011112 5.879125 4.679684 16 C 2.484236 2.515511 2.892927 3.464802 3.976643 17 C 3.677221 3.777557 4.222521 4.539670 5.301984 18 H 4.051454 4.650331 4.876160 4.727533 5.935109 19 H 4.591007 4.232380 4.920675 5.515258 5.986934 6 7 8 9 10 6 H 0.000000 7 O 2.333716 0.000000 8 S 3.649507 1.466983 0.000000 9 O 4.701672 2.614433 1.428648 0.000000 10 C 3.835123 2.881666 2.318413 2.991715 0.000000 11 H 4.918189 3.729111 2.794396 3.114338 1.091698 12 C 2.210457 2.469177 3.108824 4.408626 2.505268 13 C 2.689603 3.411651 4.212114 5.590659 3.768979 14 H 3.768284 4.222357 4.805219 6.196133 4.228354 15 H 2.507931 3.784771 4.850414 6.211570 4.639454 16 C 3.487472 2.887317 2.761828 3.903177 1.477783 17 C 4.662924 3.977417 3.651965 4.742411 2.459269 18 H 5.603411 4.675400 4.034916 4.886439 2.729362 19 H 4.955106 4.517964 4.409882 5.615664 3.464962 11 12 13 14 15 11 H 0.000000 12 C 3.485841 0.000000 13 C 4.666344 1.340067 0.000000 14 H 4.960259 2.136625 1.081075 0.000000 15 H 5.607912 2.135357 1.080804 1.803130 0.000000 16 C 2.194294 1.487941 2.497538 2.788551 3.495397 17 C 2.669498 2.491394 2.974902 2.747285 4.055199 18 H 2.485222 3.489760 4.053607 3.772403 5.134129 19 H 3.748542 2.778893 2.744330 2.144810 3.772681 16 17 18 19 16 C 0.000000 17 C 1.341485 0.000000 18 H 2.135244 1.079303 0.000000 19 H 2.137759 1.079371 1.799168 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 0.569610 -0.379272 1.733290 2 6 0 -0.689327 -1.557676 0.060074 3 6 0 0.115083 -1.603323 1.186877 4 1 0 1.307722 -0.397016 2.537719 5 1 0 0.512245 -2.543248 1.557301 6 1 0 -0.897478 -2.455988 -0.523835 7 8 0 0.656634 -0.838982 -1.169016 8 16 0 1.398389 0.368424 -0.789530 9 8 0 2.759028 0.495782 -0.373023 10 6 0 0.200633 0.818321 1.143864 11 1 0 0.620767 1.758409 1.506529 12 6 0 -1.558616 -0.374572 -0.182189 13 6 0 -2.722045 -0.504454 -0.834374 14 1 0 -3.401340 0.317274 -1.013383 15 1 0 -3.079056 -1.443045 -1.234033 16 6 0 -1.051127 0.913041 0.364142 17 6 0 -1.673696 2.087322 0.182339 18 1 0 -1.312959 3.020361 0.587557 19 1 0 -2.592514 2.197746 -0.373198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5519159 0.9413624 0.8596847 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 347.6318643692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 0.000004 0.000151 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639353379165E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 0.000006518 0.000002155 0.000016651 2 6 -0.000907191 0.000822950 -0.001922017 3 6 0.000034801 -0.000050893 0.000002950 4 1 -0.000016624 0.000015566 0.000022866 5 1 -0.000001581 -0.000010106 0.000017189 6 1 0.000019770 -0.000038208 0.000059504 7 8 0.000833490 -0.000790866 0.001797103 8 16 0.000244879 -0.000856768 0.000751809 9 8 -0.000027682 -0.000013406 -0.000028704 10 6 -0.000151229 0.000897058 -0.000750187 11 1 -0.000008333 0.000020843 0.000002551 12 6 -0.000036801 0.000004873 -0.000006606 13 6 -0.000008199 -0.000009930 0.000013716 14 1 -0.000006095 0.000013898 -0.000016635 15 1 0.000001034 -0.000001406 -0.000000189 16 6 0.000016535 0.000015178 0.000022297 17 6 0.000012538 -0.000023477 0.000012345 18 1 -0.000004112 0.000000784 -0.000004188 19 1 -0.000001717 0.000001755 0.000009547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922017 RMS 0.000468504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139274 RMS 0.000261735 Search for a local minimum. Step number 9 out of a maximum of 99 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 2 1 3 4 5 6 7 8 9 DE= -8.51D-07 DEPred=-6.56D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.04D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00350 0.01248 0.01455 0.01832 0.02105 Eigenvalues --- 0.02123 0.02233 0.02693 0.02836 0.02872 Eigenvalues --- 0.02963 0.03334 0.03832 0.04328 0.06569 Eigenvalues --- 0.11676 0.13519 0.15070 0.15728 0.15967 Eigenvalues --- 0.15998 0.16000 0.16003 0.16039 0.19348 Eigenvalues --- 0.20337 0.23070 0.24415 0.25016 0.25202 Eigenvalues --- 0.26750 0.32824 0.33457 0.34658 0.34812 Eigenvalues --- 0.34954 0.35067 0.35500 0.35804 0.35924 Eigenvalues --- 0.35990 0.36054 0.43531 0.45084 0.48641 Eigenvalues --- 0.56978 0.57833 0.82795 1.042001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.37235135D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58660 -0.55361 -0.07952 0.03821 0.00832 Iteration 1 RMS(Cart)= 0.00261842 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67479 0.00000 -0.00006 -0.00017 -0.00023 2.67456 R2 2.06338 0.00003 0.00011 0.00004 0.00015 2.06353 R3 2.61698 0.00000 0.00009 0.00004 0.00013 2.61711 R4 2.61769 -0.00004 0.00012 -0.00007 0.00006 2.61775 R5 2.06252 0.00001 -0.00012 0.00000 -0.00012 2.06241 R6 3.70251 0.00214 0.00000 0.00000 0.00000 3.70251 R7 2.81188 -0.00004 0.00007 -0.00009 -0.00003 2.81185 R8 2.05139 0.00001 0.00003 -0.00002 0.00001 2.05140 R9 2.77220 0.00010 0.00021 0.00019 0.00039 2.77259 R10 2.69975 -0.00002 0.00019 0.00009 0.00028 2.70003 R11 4.38117 0.00120 0.00000 0.00000 0.00000 4.38117 R12 2.06301 0.00001 -0.00009 0.00003 -0.00006 2.06295 R13 2.79260 -0.00002 0.00002 -0.00011 -0.00009 2.79252 R14 2.53236 0.00000 0.00001 -0.00003 -0.00003 2.53233 R15 2.81180 0.00000 -0.00009 -0.00001 -0.00011 2.81169 R16 2.04294 0.00001 0.00003 0.00001 0.00004 2.04298 R17 2.04242 0.00000 -0.00001 -0.00001 -0.00001 2.04241 R18 2.53504 -0.00001 0.00003 -0.00002 0.00001 2.53504 R19 2.03959 0.00000 -0.00001 -0.00001 -0.00002 2.03956 R20 2.03972 -0.00001 0.00000 -0.00002 -0.00001 2.03970 A1 2.07994 0.00001 0.00014 -0.00001 0.00013 2.08006 A2 2.09207 -0.00003 0.00014 -0.00004 0.00010 2.09217 A3 2.10335 0.00001 -0.00026 0.00000 -0.00025 2.10310 A4 2.11626 -0.00001 0.00012 0.00003 0.00015 2.11640 A5 1.69456 -0.00008 -0.00013 -0.00017 -0.00030 1.69426 A6 2.09196 0.00003 -0.00026 -0.00001 -0.00027 2.09169 A7 1.66826 0.00000 -0.00011 -0.00049 -0.00059 1.66767 A8 2.04417 -0.00001 0.00005 0.00006 0.00010 2.04428 A9 1.57833 0.00005 0.00063 0.00038 0.00100 1.57934 A10 2.06236 -0.00001 -0.00004 -0.00005 -0.00009 2.06226 A11 2.09389 0.00000 0.00024 0.00000 0.00024 2.09413 A12 2.11597 0.00000 -0.00016 0.00001 -0.00015 2.11582 A13 2.07943 -0.00012 -0.00044 0.00011 -0.00033 2.07910 A14 2.25280 -0.00009 -0.00026 -0.00055 -0.00081 2.25199 A15 2.09527 -0.00003 -0.00012 -0.00005 -0.00017 2.09510 A16 2.10098 0.00003 0.00007 0.00028 0.00035 2.10132 A17 2.03316 0.00000 0.00007 0.00000 0.00007 2.03323 A18 2.10525 -0.00001 -0.00013 -0.00005 -0.00018 2.10507 A19 2.01421 0.00000 0.00010 -0.00006 0.00004 2.01424 A20 2.16359 0.00001 0.00003 0.00011 0.00014 2.16373 A21 2.15609 0.00000 -0.00003 0.00000 -0.00003 2.15606 A22 2.15425 0.00000 0.00005 0.00001 0.00007 2.15432 A23 1.97284 0.00000 -0.00003 -0.00001 -0.00003 1.97281 A24 2.01215 -0.00002 -0.00001 -0.00011 -0.00013 2.01203 A25 2.11849 0.00001 0.00011 0.00006 0.00017 2.11866 A26 2.15251 0.00001 -0.00009 0.00006 -0.00004 2.15247 A27 2.15405 0.00000 -0.00001 -0.00001 -0.00002 2.15403 A28 2.15839 0.00000 -0.00001 0.00000 -0.00001 2.15839 A29 1.97068 0.00000 0.00002 0.00001 0.00003 1.97071 D1 -3.00219 0.00001 -0.00004 0.00012 0.00007 -3.00212 D2 -0.01721 0.00000 0.00024 -0.00016 0.00008 -0.01714 D3 0.00602 0.00000 0.00010 -0.00030 -0.00019 0.00582 D4 2.99100 -0.00001 0.00038 -0.00057 -0.00019 2.99080 D5 -3.04525 0.00000 -0.00050 0.00045 -0.00005 -3.04530 D6 0.45478 -0.00001 -0.00057 -0.00029 -0.00086 0.45393 D7 -0.03885 0.00000 -0.00032 0.00003 -0.00029 -0.03914 D8 -2.82201 -0.00001 -0.00039 -0.00071 -0.00110 -2.82310 D9 2.91648 -0.00004 0.00010 -0.00044 -0.00034 2.91615 D10 -0.06642 -0.00003 -0.00021 -0.00016 -0.00037 -0.06679 D11 1.15432 0.00002 0.00029 0.00024 0.00053 1.15485 D12 -1.82858 0.00003 -0.00003 0.00052 0.00049 -1.82809 D13 -0.49674 0.00001 -0.00032 -0.00010 -0.00042 -0.49716 D14 2.80354 0.00002 -0.00064 0.00018 -0.00046 2.80308 D15 -0.90253 -0.00003 0.00014 -0.00003 0.00011 -0.90242 D16 -3.04076 0.00000 0.00007 0.00007 0.00014 -3.04062 D17 1.19496 0.00001 -0.00004 0.00000 -0.00004 1.19492 D18 -2.60982 -0.00001 0.00153 0.00141 0.00294 -2.60688 D19 0.51483 -0.00001 0.00108 0.00114 0.00222 0.51705 D20 0.27112 0.00003 0.00114 0.00173 0.00287 0.27398 D21 -2.88741 0.00004 0.00069 0.00146 0.00215 -2.88526 D22 1.95536 0.00005 0.00134 0.00138 0.00272 1.95808 D23 -1.20317 0.00006 0.00089 0.00112 0.00201 -1.20117 D24 1.86575 -0.00004 -0.00004 -0.00104 -0.00107 1.86468 D25 -0.40410 0.00000 0.00130 0.00132 0.00262 -0.40148 D26 2.72999 0.00002 0.00125 0.00214 0.00339 2.73337 D27 3.08365 0.00000 0.00128 0.00061 0.00189 3.08554 D28 -0.06545 0.00001 0.00122 0.00143 0.00266 -0.06279 D29 3.11271 -0.00001 -0.00046 -0.00083 -0.00129 3.11142 D30 -0.02647 0.00000 -0.00065 -0.00008 -0.00073 -0.02719 D31 -0.01043 -0.00002 0.00002 -0.00053 -0.00051 -0.01094 D32 3.13357 -0.00001 -0.00016 0.00022 0.00005 3.13363 D33 -0.06541 0.00000 -0.00149 -0.00165 -0.00314 -0.06855 D34 3.08385 -0.00001 -0.00144 -0.00249 -0.00392 3.07993 D35 3.05861 0.00001 -0.00195 -0.00193 -0.00388 3.05472 D36 -0.07531 0.00000 -0.00190 -0.00277 -0.00467 -0.07998 D37 -0.00463 -0.00001 -0.00046 -0.00033 -0.00079 -0.00542 D38 -3.13294 -0.00001 0.00010 -0.00094 -0.00085 -3.13379 D39 3.12883 0.00000 -0.00052 0.00056 0.00004 3.12887 D40 0.00052 0.00000 0.00004 -0.00006 -0.00001 0.00051 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007633 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-4.114910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110999 1.903782 -1.731036 2 6 0 0.140591 -0.155656 -2.942619 3 6 0 -0.698083 0.777304 -2.355136 4 1 0 -0.742054 2.579932 -1.150521 5 1 0 -1.760381 0.585625 -2.240199 6 1 0 -0.229438 -1.134947 -3.251122 7 8 0 0.992752 -0.785607 -1.294658 8 16 0 1.574047 0.195298 -0.371310 9 8 0 1.089729 0.631126 0.900281 10 6 0 1.266111 2.050561 -1.727119 11 1 0 1.726913 2.868790 -1.170437 12 6 0 1.461933 0.269976 -3.478292 13 6 0 2.008467 -0.360706 -4.526758 14 1 0 2.951669 -0.074257 -4.970708 15 1 0 1.549808 -1.207319 -5.017676 16 6 0 2.087230 1.429957 -2.787459 17 6 0 3.305111 1.901470 -3.094104 18 1 0 3.755374 2.749795 -2.601685 19 1 0 3.932589 1.481490 -3.865410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402606 0.000000 3 C 1.415316 1.385253 0.000000 4 H 1.091974 3.387347 2.168524 0.000000 5 H 2.171922 2.157913 1.085554 2.490311 0.000000 6 H 3.399789 1.091378 2.163129 4.298328 2.515178 7 O 2.939643 1.959284 2.535000 3.789086 3.217774 8 S 2.758106 2.964725 3.071949 3.414377 3.842332 9 O 3.159941 4.035811 3.716904 3.370321 4.241204 10 C 1.384916 2.758919 2.423561 2.155325 3.401315 11 H 2.150217 3.847638 3.414444 2.485886 4.303307 12 C 2.862925 1.487969 2.486871 3.951198 3.466383 13 C 4.175657 2.457744 3.651908 5.254683 4.508671 14 H 4.877299 3.467265 4.570237 5.939876 5.485848 15 H 4.820709 2.719880 4.010096 5.877992 4.678288 16 C 2.484502 2.515481 2.893238 3.465091 3.976996 17 C 3.678011 3.777420 4.223196 4.540635 5.302811 18 H 4.052482 4.650219 4.876965 4.728804 5.936148 19 H 4.591785 4.232144 4.921375 5.516293 5.987804 6 7 8 9 10 6 H 0.000000 7 O 2.333140 0.000000 8 S 3.649032 1.467191 0.000000 9 O 4.700358 2.614248 1.428794 0.000000 10 C 3.834934 2.881943 2.318414 2.991510 0.000000 11 H 4.917974 3.729482 2.794553 3.114645 1.091664 12 C 2.210464 2.470353 3.109901 4.409179 2.505082 13 C 2.689780 3.414483 4.214928 5.592903 3.768725 14 H 3.768485 4.225721 4.808842 6.199427 4.228100 15 H 2.508319 3.788009 4.853518 6.213997 4.639185 16 C 3.487214 2.887050 2.761433 3.902892 1.477738 17 C 4.662351 3.975599 3.649823 4.740970 2.459349 18 H 5.602831 4.673271 4.032147 4.884484 2.729510 19 H 4.954348 4.515655 4.407465 5.613981 3.465002 11 12 13 14 15 11 H 0.000000 12 C 3.485719 0.000000 13 C 4.666242 1.340053 0.000000 14 H 4.960202 2.136613 1.081098 0.000000 15 H 5.607787 2.135375 1.080797 1.803122 0.000000 16 C 2.194272 1.487885 2.497566 2.788635 3.495413 17 C 2.669628 2.491320 2.975100 2.747737 4.055340 18 H 2.485415 3.489673 4.053740 3.772728 5.134227 19 H 3.748665 2.778807 2.744688 2.145748 3.772937 16 17 18 19 16 C 0.000000 17 C 1.341488 0.000000 18 H 2.135226 1.079291 0.000000 19 H 2.137752 1.079364 1.799168 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 0.569666 -0.382411 1.732038 2 6 0 -0.689660 -1.557319 0.056865 3 6 0 0.115172 -1.605296 1.183307 4 1 0 1.308174 -0.401563 2.536181 5 1 0 0.512464 -2.546058 1.551483 6 1 0 -0.897752 -2.454206 -0.529136 7 8 0 0.656467 -0.836806 -1.170976 8 16 0 1.398698 0.369686 -0.788717 9 8 0 2.759303 0.494394 -0.370801 10 6 0 0.200533 0.816461 1.145148 11 1 0 0.620761 1.755684 1.509837 12 6 0 -1.559413 -0.373869 -0.181933 13 6 0 -2.724631 -0.503229 -0.830990 14 1 0 -3.404939 0.318456 -1.006454 15 1 0 -3.082511 -1.441338 -1.230985 16 6 0 -1.050698 0.912988 0.364884 17 6 0 -1.671373 2.088146 0.182245 18 1 0 -1.309744 3.020690 0.587776 19 1 0 -2.589365 2.199831 -0.374390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5527649 0.9414292 0.8593925 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 347.6352703042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000658 -0.000085 0.000206 Ang= -0.08 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) = 0.639300440821E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 0.000045013 0.000100990 0.000050091 2 6 -0.000888453 0.000804037 -0.001856364 3 6 -0.000007649 -0.000097401 -0.000037228 4 1 -0.000010275 0.000000093 -0.000011106 5 1 -0.000002261 0.000002070 0.000027705 6 1 0.000001577 -0.000057258 0.000035592 7 8 0.000885773 -0.000694770 0.001799001 8 16 0.000164960 -0.000901019 0.000779086 9 8 0.000019075 -0.000039667 -0.000094066 10 6 -0.000195335 0.000861012 -0.000711450 11 1 0.000005923 0.000033816 0.000004879 12 6 -0.000051547 -0.000032177 -0.000019772 13 6 0.000010357 0.000013557 -0.000012557 14 1 -0.000001834 -0.000001153 0.000000451 15 1 -0.000000005 -0.000007583 0.000003369 16 6 0.000021301 0.000019395 0.000035194 17 6 0.000005129 -0.000013130 0.000004859 18 1 0.000000505 0.000004664 -0.000001791 19 1 -0.000002254 0.000004523 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856364 RMS 0.000462022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100015 RMS 0.000258214 Search for a local minimum. Step number 10 out of a maximum of 99 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 2 1 3 4 5 6 7 8 9 10 DE= -5.29D-07 DEPred=-4.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.18D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00276 0.01248 0.01419 0.01854 0.02117 Eigenvalues --- 0.02129 0.02287 0.02642 0.02828 0.02869 Eigenvalues --- 0.02998 0.03291 0.03769 0.04166 0.06150 Eigenvalues --- 0.11484 0.13466 0.15069 0.15771 0.15993 Eigenvalues --- 0.15998 0.16000 0.16003 0.16274 0.19425 Eigenvalues --- 0.20185 0.23143 0.23755 0.25073 0.25136 Eigenvalues --- 0.27719 0.32732 0.33531 0.34670 0.34736 Eigenvalues --- 0.35021 0.35425 0.35730 0.35885 0.35929 Eigenvalues --- 0.36032 0.36094 0.44616 0.45122 0.48748 Eigenvalues --- 0.56982 0.57960 0.83094 1.053381000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.54783226D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37466 -0.31780 -0.16157 0.08445 0.02026 Iteration 1 RMS(Cart)= 0.00135460 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67456 0.00006 -0.00001 0.00012 0.00011 2.67467 R2 2.06353 0.00000 0.00008 -0.00004 0.00004 2.06358 R3 2.61711 -0.00003 0.00006 -0.00008 -0.00002 2.61709 R4 2.61775 -0.00002 -0.00002 0.00001 -0.00001 2.61774 R5 2.06241 0.00004 0.00000 0.00008 0.00009 2.06250 R6 3.70251 0.00210 0.00000 0.00000 0.00000 3.70251 R7 2.81185 -0.00003 -0.00004 -0.00005 -0.00010 2.81176 R8 2.05140 0.00000 0.00002 0.00000 0.00002 2.05142 R9 2.77259 0.00001 0.00010 0.00006 0.00016 2.77275 R10 2.70003 -0.00010 0.00004 -0.00004 0.00000 2.70003 R11 4.38117 0.00122 0.00000 0.00000 0.00000 4.38117 R12 2.06295 0.00003 0.00002 0.00005 0.00007 2.06302 R13 2.79252 -0.00001 -0.00001 -0.00005 -0.00005 2.79247 R14 2.53233 0.00001 -0.00002 0.00003 0.00001 2.53234 R15 2.81169 0.00003 -0.00005 0.00012 0.00006 2.81176 R16 2.04298 0.00000 0.00001 0.00000 0.00001 2.04299 R17 2.04241 0.00000 0.00000 0.00001 0.00001 2.04242 R18 2.53504 0.00000 0.00000 0.00001 0.00001 2.53505 R19 2.03956 0.00000 -0.00001 0.00001 0.00000 2.03957 R20 2.03970 -0.00001 -0.00001 -0.00001 -0.00002 2.03968 A1 2.08006 0.00001 0.00001 0.00002 0.00003 2.08010 A2 2.09217 -0.00003 -0.00001 -0.00005 -0.00006 2.09211 A3 2.10310 0.00003 -0.00002 0.00003 0.00001 2.10311 A4 2.11640 -0.00002 0.00002 0.00003 0.00005 2.11646 A5 1.69426 -0.00003 -0.00026 -0.00002 -0.00028 1.69399 A6 2.09169 0.00003 0.00005 -0.00007 -0.00001 2.09168 A7 1.66767 0.00001 -0.00038 -0.00037 -0.00074 1.66692 A8 2.04428 0.00000 0.00002 0.00009 0.00012 2.04439 A9 1.57934 -0.00001 0.00025 0.00022 0.00046 1.57980 A10 2.06226 0.00000 -0.00003 0.00001 -0.00002 2.06225 A11 2.09413 -0.00002 0.00001 -0.00004 -0.00003 2.09410 A12 2.11582 0.00002 0.00001 0.00004 0.00005 2.11587 A13 2.07910 -0.00008 -0.00008 0.00002 -0.00006 2.07904 A14 2.25199 -0.00005 -0.00033 -0.00018 -0.00051 2.25148 A15 2.09510 -0.00002 -0.00012 -0.00009 -0.00021 2.09489 A16 2.10132 0.00003 0.00022 0.00001 0.00023 2.10155 A17 2.03323 -0.00001 0.00001 -0.00008 -0.00008 2.03316 A18 2.10507 0.00002 -0.00004 0.00006 0.00002 2.10509 A19 2.01424 -0.00002 0.00001 -0.00007 -0.00006 2.01418 A20 2.16373 0.00000 0.00003 0.00002 0.00005 2.16377 A21 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A22 2.15432 0.00000 0.00001 0.00000 0.00001 2.15433 A23 1.97281 0.00000 -0.00001 0.00000 -0.00001 1.97280 A24 2.01203 0.00000 -0.00005 0.00001 -0.00004 2.01199 A25 2.11866 0.00000 0.00006 -0.00001 0.00005 2.11871 A26 2.15247 0.00000 -0.00001 0.00000 -0.00001 2.15247 A27 2.15403 0.00000 -0.00001 0.00000 -0.00001 2.15402 A28 2.15839 0.00000 0.00001 0.00000 0.00001 2.15840 A29 1.97071 0.00000 0.00000 -0.00001 -0.00001 1.97070 D1 -3.00212 -0.00001 -0.00007 -0.00058 -0.00065 -3.00277 D2 -0.01714 -0.00002 -0.00011 -0.00055 -0.00066 -0.01780 D3 0.00582 -0.00002 -0.00022 -0.00058 -0.00081 0.00502 D4 2.99080 -0.00003 -0.00027 -0.00054 -0.00081 2.98999 D5 -3.04530 0.00000 -0.00009 -0.00018 -0.00027 -3.04557 D6 0.45393 0.00001 -0.00043 0.00038 -0.00005 0.45388 D7 -0.03914 -0.00001 -0.00024 -0.00018 -0.00042 -0.03956 D8 -2.82310 0.00000 -0.00058 0.00038 -0.00020 -2.82331 D9 2.91615 -0.00003 -0.00026 -0.00016 -0.00042 2.91573 D10 -0.06679 -0.00002 -0.00022 -0.00019 -0.00041 -0.06720 D11 1.15485 -0.00002 0.00034 0.00029 0.00063 1.15548 D12 -1.82809 -0.00001 0.00038 0.00026 0.00065 -1.82745 D13 -0.49716 0.00001 0.00020 0.00007 0.00026 -0.49690 D14 2.80308 0.00002 0.00024 0.00004 0.00027 2.80335 D15 -0.90242 -0.00003 -0.00004 -0.00003 -0.00006 -0.90249 D16 -3.04062 -0.00001 0.00007 0.00003 0.00009 -3.04053 D17 1.19492 0.00000 0.00004 -0.00007 -0.00003 1.19489 D18 -2.60688 -0.00001 0.00051 0.00065 0.00116 -2.60572 D19 0.51705 0.00000 0.00052 0.00064 0.00117 0.51822 D20 0.27398 0.00002 0.00095 0.00085 0.00181 0.27579 D21 -2.88526 0.00004 0.00097 0.00085 0.00181 -2.88345 D22 1.95808 0.00003 0.00066 0.00056 0.00122 1.95930 D23 -1.20117 0.00004 0.00067 0.00055 0.00122 -1.19994 D24 1.86468 -0.00001 -0.00066 0.00041 -0.00024 1.86444 D25 -0.40148 -0.00001 0.00111 0.00035 0.00145 -0.40003 D26 2.73337 0.00000 0.00115 0.00038 0.00153 2.73490 D27 3.08554 0.00001 0.00081 0.00089 0.00169 3.08723 D28 -0.06279 0.00001 0.00085 0.00092 0.00177 -0.06102 D29 3.11142 0.00001 -0.00039 0.00014 -0.00025 3.11117 D30 -0.02719 0.00000 -0.00015 -0.00023 -0.00038 -0.02758 D31 -0.01094 -0.00001 -0.00040 0.00015 -0.00025 -0.01119 D32 3.13363 -0.00001 -0.00017 -0.00022 -0.00039 3.13324 D33 -0.06855 0.00000 -0.00110 -0.00082 -0.00192 -0.07047 D34 3.07993 -0.00001 -0.00114 -0.00086 -0.00200 3.07793 D35 3.05472 0.00001 -0.00109 -0.00083 -0.00191 3.05281 D36 -0.07998 0.00001 -0.00113 -0.00087 -0.00199 -0.08198 D37 -0.00542 -0.00001 -0.00034 0.00000 -0.00034 -0.00577 D38 -3.13379 0.00000 0.00002 -0.00015 -0.00013 -3.13392 D39 3.12887 0.00000 -0.00030 0.00004 -0.00026 3.12862 D40 0.00051 0.00000 0.00006 -0.00011 -0.00005 0.00046 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003506 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-1.452494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111235 1.903760 -1.731484 2 6 0 0.140958 -0.156073 -2.942330 3 6 0 -0.697986 0.776583 -2.354761 4 1 0 -0.742473 2.580129 -1.151378 5 1 0 -1.760102 0.584287 -2.239079 6 1 0 -0.228477 -1.135946 -3.249862 7 8 0 0.993336 -0.785248 -1.294184 8 16 0 1.574269 0.196247 -0.371100 9 8 0 1.089056 0.632049 0.900159 10 6 0 1.265830 2.050871 -1.727668 11 1 0 1.726220 2.869890 -1.171735 12 6 0 1.461791 0.270146 -3.478646 13 6 0 2.007658 -0.359648 -4.528000 14 1 0 2.950385 -0.072570 -4.972563 15 1 0 1.548941 -1.206176 -5.019022 16 6 0 2.087374 1.429723 -2.787322 17 6 0 3.305869 1.900311 -3.092962 18 1 0 3.756249 2.748470 -2.600358 19 1 0 3.933707 1.479811 -3.863675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402637 0.000000 3 C 1.415373 1.385248 0.000000 4 H 1.091997 3.387442 2.168614 0.000000 5 H 2.171964 2.157945 1.085565 2.490391 0.000000 6 H 3.399858 1.091425 2.163195 4.298493 2.515305 7 O 2.939740 1.959284 2.534701 3.789352 3.217122 8 S 2.758110 2.964748 3.071619 3.414530 3.841608 9 O 3.159666 4.035437 3.716035 3.370210 4.239670 10 C 1.384906 2.758866 2.423557 2.155343 3.401276 11 H 2.150109 3.847663 3.414420 2.485724 4.303214 12 C 2.862810 1.487917 2.486812 3.951072 3.466382 13 C 4.175312 2.457715 3.651644 5.254245 4.508458 14 H 4.876884 3.467232 4.569963 5.939315 5.485626 15 H 4.820352 2.719886 4.009776 5.877529 4.677992 16 C 2.484631 2.515415 2.893429 3.465224 3.977236 17 C 3.678347 3.777310 4.223573 4.541032 5.303311 18 H 4.052889 4.650123 4.877383 4.729310 5.936694 19 H 4.592116 4.232013 4.921781 5.516694 5.988384 6 7 8 9 10 6 H 0.000000 7 O 2.332487 0.000000 8 S 3.648549 1.467277 0.000000 9 O 4.699402 2.614008 1.428795 0.000000 10 C 3.834818 2.881967 2.318414 2.991619 0.000000 11 H 4.917944 3.729899 2.795080 3.115551 1.091702 12 C 2.210530 2.470867 3.110459 4.409517 2.505055 13 C 2.690088 3.415780 4.216239 5.593944 3.768656 14 H 3.768770 4.227106 4.810346 6.200799 4.228010 15 H 2.508799 3.789498 4.854957 6.215084 4.639129 16 C 3.487086 2.886603 2.760954 3.902620 1.477709 17 C 4.662090 3.974373 3.648398 4.740017 2.459360 18 H 5.602551 4.671931 4.030443 4.883316 2.729545 19 H 4.954061 4.514262 4.405970 5.612919 3.464996 11 12 13 14 15 11 H 0.000000 12 C 3.485746 0.000000 13 C 4.666223 1.340059 0.000000 14 H 4.960135 2.136622 1.081103 0.000000 15 H 5.607794 2.135388 1.080802 1.803127 0.000000 16 C 2.194227 1.487918 2.497632 2.788718 3.495477 17 C 2.669548 2.491348 2.975249 2.748005 4.055461 18 H 2.485301 3.489701 4.053859 3.772935 5.134332 19 H 3.748581 2.778832 2.744923 2.146262 3.773123 16 17 18 19 16 C 0.000000 17 C 1.341492 0.000000 18 H 2.135226 1.079293 0.000000 19 H 2.137753 1.079351 1.799154 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 0.569506 -0.384340 1.731650 2 6 0 -0.689944 -1.557163 0.055065 3 6 0 0.115246 -1.606597 1.181182 4 1 0 1.307824 -0.404443 2.535977 5 1 0 0.512999 -2.547774 1.547830 6 1 0 -0.897644 -2.453155 -0.532530 7 8 0 0.656278 -0.835462 -1.171974 8 16 0 1.398782 0.370488 -0.788211 9 8 0 2.759429 0.493670 -0.369975 10 6 0 0.200520 0.815205 1.146068 11 1 0 0.620492 1.753952 1.512389 12 6 0 -1.559878 -0.373521 -0.181799 13 6 0 -2.725922 -0.502312 -0.829496 14 1 0 -3.406481 0.319518 -1.003328 15 1 0 -3.084232 -1.440036 -1.230022 16 6 0 -1.050296 0.912895 0.365338 17 6 0 -1.669881 2.088597 0.182468 18 1 0 -1.307760 3.020772 0.588413 19 1 0 -2.587483 2.201115 -0.374618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5530826 0.9414837 0.8592872 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 347.6367800184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000426 -0.000041 0.000124 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639280992840E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.000013874 0.000048982 0.000034325 2 6 -0.000921422 0.000747714 -0.001795602 3 6 -0.000004406 -0.000044540 -0.000038642 4 1 -0.000003279 -0.000011919 -0.000019563 5 1 0.000004642 0.000005991 0.000019289 6 1 -0.000001613 -0.000025652 0.000009353 7 8 0.000927695 -0.000664261 0.001812838 8 16 0.000138322 -0.000941784 0.000748925 9 8 0.000023407 -0.000023938 -0.000069506 10 6 -0.000190789 0.000908619 -0.000706087 11 1 0.000011667 0.000008740 0.000013516 12 6 -0.000009053 -0.000033606 -0.000013891 13 6 0.000014300 0.000015108 0.000006356 14 1 -0.000004182 -0.000000664 0.000002496 15 1 -0.000005102 0.000001430 -0.000001196 16 6 0.000008898 0.000013929 -0.000003879 17 6 -0.000008306 -0.000001978 -0.000005759 18 1 0.000004220 -0.000001360 0.000003791 19 1 0.000001127 -0.000000811 0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812838 RMS 0.000460087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110960 RMS 0.000258962 Search for a local minimum. Step number 11 out of a maximum of 99 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 2 1 3 4 5 6 7 8 9 10 11 DE= -1.94D-07 DEPred=-1.45D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.62D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00253 0.01216 0.01424 0.01816 0.02009 Eigenvalues --- 0.02177 0.02294 0.02679 0.02854 0.02880 Eigenvalues --- 0.03032 0.03351 0.03464 0.04152 0.06205 Eigenvalues --- 0.11552 0.13518 0.15073 0.15765 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16328 0.19613 Eigenvalues --- 0.20142 0.22583 0.23410 0.24987 0.25268 Eigenvalues --- 0.27173 0.32584 0.33548 0.34380 0.34745 Eigenvalues --- 0.35126 0.35239 0.35643 0.35865 0.35928 Eigenvalues --- 0.36012 0.36049 0.44655 0.45432 0.48623 Eigenvalues --- 0.56976 0.58182 0.83658 1.027791000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.11188394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27786 -0.17605 -0.28789 0.17513 0.01095 Iteration 1 RMS(Cart)= 0.00046492 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67467 0.00001 0.00005 0.00002 0.00008 2.67475 R2 2.06358 -0.00002 0.00000 -0.00004 -0.00004 2.06354 R3 2.61709 -0.00002 -0.00004 0.00001 -0.00002 2.61707 R4 2.61774 -0.00002 -0.00005 0.00001 -0.00005 2.61769 R5 2.06250 0.00002 0.00006 0.00002 0.00008 2.06258 R6 3.70251 0.00211 0.00000 0.00000 0.00000 3.70251 R7 2.81176 -0.00001 -0.00006 0.00003 -0.00003 2.81172 R8 2.05142 0.00000 0.00000 -0.00001 0.00000 2.05142 R9 2.77275 -0.00002 0.00001 0.00000 0.00001 2.77276 R10 2.70003 -0.00008 -0.00005 -0.00003 -0.00008 2.69995 R11 4.38117 0.00122 0.00000 0.00000 0.00000 4.38117 R12 2.06302 0.00002 0.00005 0.00003 0.00007 2.06309 R13 2.79247 0.00000 -0.00003 0.00004 0.00001 2.79247 R14 2.53234 -0.00001 0.00000 -0.00003 -0.00002 2.53232 R15 2.81176 0.00000 0.00004 -0.00003 0.00001 2.81177 R16 2.04299 0.00000 0.00000 -0.00001 -0.00001 2.04298 R17 2.04242 0.00000 0.00001 0.00000 0.00001 2.04243 R18 2.53505 0.00000 0.00000 0.00000 -0.00001 2.53505 R19 2.03957 0.00000 0.00000 0.00000 0.00001 2.03957 R20 2.03968 0.00000 -0.00001 0.00000 -0.00001 2.03967 A1 2.08010 -0.00001 -0.00002 -0.00004 -0.00005 2.08004 A2 2.09211 -0.00002 -0.00006 -0.00003 -0.00008 2.09202 A3 2.10311 0.00002 0.00006 0.00007 0.00013 2.10324 A4 2.11646 -0.00002 -0.00001 0.00001 0.00000 2.11645 A5 1.69399 -0.00002 -0.00013 0.00004 -0.00009 1.69389 A6 2.09168 0.00003 0.00009 -0.00004 0.00005 2.09173 A7 1.66692 0.00003 -0.00028 -0.00008 -0.00036 1.66657 A8 2.04439 -0.00001 0.00003 0.00001 0.00003 2.04443 A9 1.57980 -0.00003 0.00004 0.00012 0.00016 1.57996 A10 2.06225 0.00000 0.00000 -0.00002 -0.00002 2.06223 A11 2.09410 -0.00002 -0.00006 -0.00005 -0.00011 2.09399 A12 2.11587 0.00002 0.00005 0.00005 0.00009 2.11597 A13 2.07904 -0.00007 0.00006 0.00002 0.00009 2.07913 A14 2.25148 -0.00001 -0.00014 0.00000 -0.00014 2.25134 A15 2.09489 -0.00001 -0.00006 0.00004 -0.00003 2.09486 A16 2.10155 0.00002 0.00009 0.00001 0.00010 2.10165 A17 2.03316 -0.00001 -0.00003 0.00000 -0.00004 2.03312 A18 2.10509 0.00003 0.00003 0.00008 0.00010 2.10519 A19 2.01418 -0.00002 -0.00004 -0.00003 -0.00006 2.01411 A20 2.16377 0.00000 0.00001 -0.00005 -0.00004 2.16373 A21 2.15606 0.00000 0.00001 0.00000 0.00001 2.15606 A22 2.15433 0.00000 -0.00001 -0.00001 -0.00003 2.15430 A23 1.97280 0.00000 0.00000 0.00002 0.00002 1.97282 A24 2.01199 0.00000 -0.00002 -0.00001 -0.00003 2.01196 A25 2.11871 0.00000 -0.00001 0.00005 0.00004 2.11876 A26 2.15247 0.00000 0.00003 -0.00004 -0.00002 2.15245 A27 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A28 2.15840 0.00000 0.00001 0.00000 0.00001 2.15841 A29 1.97070 0.00000 -0.00001 -0.00001 -0.00001 1.97069 D1 -3.00277 0.00000 -0.00018 -0.00008 -0.00026 -3.00303 D2 -0.01780 -0.00002 -0.00028 -0.00024 -0.00052 -0.01832 D3 0.00502 -0.00001 -0.00026 -0.00001 -0.00027 0.00474 D4 2.98999 -0.00003 -0.00037 -0.00017 -0.00053 2.98946 D5 -3.04557 0.00001 0.00001 0.00019 0.00020 -3.04537 D6 0.45388 0.00001 0.00004 0.00006 0.00010 0.45398 D7 -0.03956 0.00000 -0.00008 0.00025 0.00017 -0.03940 D8 -2.82331 0.00000 -0.00005 0.00012 0.00007 -2.82323 D9 2.91573 -0.00002 -0.00023 -0.00008 -0.00031 2.91541 D10 -0.06720 -0.00001 -0.00011 0.00008 -0.00003 -0.06723 D11 1.15548 -0.00004 0.00020 -0.00002 0.00018 1.15566 D12 -1.82745 -0.00002 0.00031 0.00015 0.00046 -1.82699 D13 -0.49690 0.00000 0.00021 -0.00018 0.00003 -0.49687 D14 2.80335 0.00002 0.00032 -0.00001 0.00032 2.80367 D15 -0.90249 -0.00002 -0.00012 -0.00010 -0.00022 -0.90271 D16 -3.04053 -0.00001 -0.00002 -0.00010 -0.00012 -3.04065 D17 1.19489 0.00000 -0.00004 -0.00012 -0.00015 1.19474 D18 -2.60572 -0.00001 -0.00002 0.00046 0.00044 -2.60529 D19 0.51822 0.00000 0.00006 0.00031 0.00037 0.51859 D20 0.27579 0.00001 0.00039 0.00037 0.00076 0.27655 D21 -2.88345 0.00002 0.00047 0.00022 0.00069 -2.88276 D22 1.95930 0.00003 0.00010 0.00034 0.00044 1.95974 D23 -1.19994 0.00004 0.00018 0.00019 0.00037 -1.19957 D24 1.86444 0.00000 -0.00015 0.00014 -0.00001 1.86443 D25 -0.40003 -0.00001 0.00022 0.00007 0.00029 -0.39973 D26 2.73490 0.00000 0.00035 0.00011 0.00045 2.73535 D27 3.08723 -0.00001 0.00026 -0.00006 0.00020 3.08744 D28 -0.06102 0.00000 0.00038 -0.00002 0.00036 -0.06066 D29 3.11117 0.00000 -0.00007 -0.00003 -0.00010 3.11107 D30 -0.02758 0.00001 0.00003 -0.00002 0.00001 -0.02756 D31 -0.01119 0.00000 -0.00016 0.00014 -0.00003 -0.01122 D32 3.13324 0.00000 -0.00006 0.00015 0.00009 3.13333 D33 -0.07047 0.00000 -0.00026 -0.00024 -0.00050 -0.07097 D34 3.07793 -0.00001 -0.00039 -0.00028 -0.00066 3.07727 D35 3.05281 0.00001 -0.00017 -0.00040 -0.00057 3.05224 D36 -0.08198 0.00000 -0.00030 -0.00043 -0.00073 -0.08271 D37 -0.00577 0.00000 -0.00003 -0.00002 -0.00005 -0.00581 D38 -3.13392 -0.00001 -0.00017 0.00002 -0.00015 -3.13407 D39 3.12862 0.00001 0.00011 0.00001 0.00012 3.12874 D40 0.00046 0.00000 -0.00003 0.00006 0.00003 0.00049 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.529827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4154 -DE/DX = 0.0 ! ! R2 R(1,4) 1.092 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3852 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,7) 1.9593 -DE/DX = 0.0021 ! ! R7 R(2,12) 1.4879 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4673 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4288 -DE/DX = -0.0001 ! ! R11 R(8,10) 2.3184 -DE/DX = 0.0012 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4777 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3401 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4879 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0794 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.1808 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.8689 -DE/DX = 0.0 ! ! A3 A(4,1,10) 120.4993 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.2639 -DE/DX = 0.0 ! ! A5 A(3,2,7) 97.0582 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.8443 -DE/DX = 0.0 ! ! A7 A(6,2,7) 95.5078 -DE/DX = 0.0 ! ! A8 A(6,2,12) 117.1351 -DE/DX = 0.0 ! ! A9 A(7,2,12) 90.5159 -DE/DX = 0.0 ! ! A10 A(1,3,2) 118.158 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.9831 -DE/DX = 0.0 ! ! A12 A(2,3,5) 121.2305 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.1205 -DE/DX = -0.0001 ! ! A14 A(7,8,9) 129.0003 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.0281 -DE/DX = 0.0 ! ! A16 A(1,10,16) 120.41 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.4914 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.6127 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.404 -DE/DX = 0.0 ! ! A20 A(13,12,16) 123.975 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.5329 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.4338 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0331 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.2784 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.3932 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.3272 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.4161 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6673 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9127 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -172.0462 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -1.0197 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 0.2874 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 171.314 -DE/DX = 0.0 ! ! D5 D(3,1,10,11) -174.498 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 26.0053 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -2.2669 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -161.7635 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.0588 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.8504 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 66.2042 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) -104.7051 -DE/DX = 0.0 ! ! D13 D(12,2,3,1) -28.4704 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 160.6204 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -51.7087 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) -174.2094 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 68.462 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -149.2969 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 29.6919 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 15.8017 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -165.2094 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 112.2594 -DE/DX = 0.0 ! ! D23 D(7,2,12,16) -68.7517 -DE/DX = 0.0 ! ! D24 D(2,7,8,9) 106.8244 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -22.9198 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 156.6984 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 176.8855 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -3.4963 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.2572 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.58 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.6414 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5214 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -4.0375 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) 176.3526 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 174.9131 -DE/DX = 0.0 ! ! D36 D(13,12,16,17) -4.6968 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) -0.3303 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.5603 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) 179.2565 -DE/DX = 0.0 ! ! D40 D(12,16,17,19) 0.0265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111235 1.903760 -1.731484 2 6 0 0.140958 -0.156073 -2.942330 3 6 0 -0.697986 0.776583 -2.354761 4 1 0 -0.742473 2.580129 -1.151378 5 1 0 -1.760102 0.584287 -2.239079 6 1 0 -0.228477 -1.135946 -3.249862 7 8 0 0.993336 -0.785248 -1.294184 8 16 0 1.574269 0.196247 -0.371100 9 8 0 1.089056 0.632049 0.900159 10 6 0 1.265830 2.050871 -1.727668 11 1 0 1.726220 2.869890 -1.171735 12 6 0 1.461791 0.270146 -3.478646 13 6 0 2.007658 -0.359648 -4.528000 14 1 0 2.950385 -0.072570 -4.972563 15 1 0 1.548941 -1.206176 -5.019022 16 6 0 2.087374 1.429723 -2.787322 17 6 0 3.305869 1.900311 -3.092962 18 1 0 3.756249 2.748470 -2.600358 19 1 0 3.933707 1.479811 -3.863675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402637 0.000000 3 C 1.415373 1.385248 0.000000 4 H 1.091997 3.387442 2.168614 0.000000 5 H 2.171964 2.157945 1.085565 2.490391 0.000000 6 H 3.399858 1.091425 2.163195 4.298493 2.515305 7 O 2.939740 1.959284 2.534701 3.789352 3.217122 8 S 2.758110 2.964748 3.071619 3.414530 3.841608 9 O 3.159666 4.035437 3.716035 3.370210 4.239670 10 C 1.384906 2.758866 2.423557 2.155343 3.401276 11 H 2.150109 3.847663 3.414420 2.485724 4.303214 12 C 2.862810 1.487917 2.486812 3.951072 3.466382 13 C 4.175312 2.457715 3.651644 5.254245 4.508458 14 H 4.876884 3.467232 4.569963 5.939315 5.485626 15 H 4.820352 2.719886 4.009776 5.877529 4.677992 16 C 2.484631 2.515415 2.893429 3.465224 3.977236 17 C 3.678347 3.777310 4.223573 4.541032 5.303311 18 H 4.052889 4.650123 4.877383 4.729310 5.936694 19 H 4.592116 4.232013 4.921781 5.516694 5.988384 6 7 8 9 10 6 H 0.000000 7 O 2.332487 0.000000 8 S 3.648549 1.467277 0.000000 9 O 4.699402 2.614008 1.428795 0.000000 10 C 3.834818 2.881967 2.318414 2.991619 0.000000 11 H 4.917944 3.729899 2.795080 3.115551 1.091702 12 C 2.210530 2.470867 3.110459 4.409517 2.505055 13 C 2.690088 3.415780 4.216239 5.593944 3.768656 14 H 3.768770 4.227106 4.810346 6.200799 4.228010 15 H 2.508799 3.789498 4.854957 6.215084 4.639129 16 C 3.487086 2.886603 2.760954 3.902620 1.477709 17 C 4.662090 3.974373 3.648398 4.740017 2.459360 18 H 5.602551 4.671931 4.030443 4.883316 2.729545 19 H 4.954061 4.514262 4.405970 5.612919 3.464996 11 12 13 14 15 11 H 0.000000 12 C 3.485746 0.000000 13 C 4.666223 1.340059 0.000000 14 H 4.960135 2.136622 1.081103 0.000000 15 H 5.607794 2.135388 1.080802 1.803127 0.000000 16 C 2.194227 1.487918 2.497632 2.788718 3.495477 17 C 2.669548 2.491348 2.975249 2.748005 4.055461 18 H 2.485301 3.489701 4.053859 3.772935 5.134332 19 H 3.748581 2.778832 2.744923 2.146262 3.773123 16 17 18 19 16 C 0.000000 17 C 1.341492 0.000000 18 H 2.135226 1.079293 0.000000 19 H 2.137753 1.079351 1.799154 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 0.569506 -0.384340 1.731650 2 6 0 -0.689944 -1.557163 0.055065 3 6 0 0.115246 -1.606597 1.181182 4 1 0 1.307824 -0.404443 2.535977 5 1 0 0.512999 -2.547774 1.547830 6 1 0 -0.897644 -2.453155 -0.532530 7 8 0 0.656278 -0.835462 -1.171974 8 16 0 1.398782 0.370488 -0.788211 9 8 0 2.759429 0.493670 -0.369975 10 6 0 0.200520 0.815205 1.146068 11 1 0 0.620492 1.753952 1.512389 12 6 0 -1.559878 -0.373521 -0.181799 13 6 0 -2.725922 -0.502312 -0.829496 14 1 0 -3.406481 0.319518 -1.003328 15 1 0 -3.084232 -1.440036 -1.230022 16 6 0 -1.050296 0.912895 0.365338 17 6 0 -1.669881 2.088597 0.182468 18 1 0 -1.307760 3.020772 0.588413 19 1 0 -2.587483 2.201115 -0.374618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5530826 0.9414837 0.8592872 ********************************************************************** 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 -- -1.17151 -1.10940 -1.07184 -1.01834 -0.99495 Alpha occ. eigenvalues -- -0.90267 -0.85016 -0.77458 -0.74880 -0.71967 Alpha occ. eigenvalues -- -0.63607 -0.61174 -0.60300 -0.58553 -0.54726 Alpha occ. eigenvalues -- -0.54365 -0.52837 -0.52170 -0.51469 -0.49398 Alpha occ. eigenvalues -- -0.47391 -0.45689 -0.44387 -0.43740 -0.42695 Alpha occ. eigenvalues -- -0.40562 -0.37603 -0.34997 -0.31468 Alpha virt. eigenvalues -- -0.03282 -0.01488 0.01511 0.02471 0.04727 Alpha virt. eigenvalues -- 0.07980 0.09776 0.13135 0.13476 0.14843 Alpha virt. eigenvalues -- 0.16322 0.17044 0.18519 0.19348 0.20288 Alpha virt. eigenvalues -- 0.20796 0.20942 0.21142 0.21610 0.21965 Alpha virt. eigenvalues -- 0.22195 0.22633 0.23370 0.27200 0.28206 Alpha virt. eigenvalues -- 0.28762 0.29330 0.32435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001694 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.886870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.347795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853243 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828166 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854540 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.623079 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.811611 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.626750 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.342612 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.004978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.328999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839894 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841738 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.902494 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838812 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838100 Mulliken charges: 1 1 C -0.001694 2 C 0.113130 3 C -0.347795 4 H 0.146757 5 H 0.171834 6 H 0.145460 7 O -0.623079 8 S 1.188389 9 O -0.626750 10 C -0.342612 11 H 0.170964 12 C -0.004978 13 C -0.328999 14 H 0.160106 15 H 0.158262 16 C 0.097506 17 C -0.399588 18 H 0.161188 19 H 0.161900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145063 2 C 0.258589 3 C -0.175961 7 O -0.623079 8 S 1.188389 9 O -0.626750 10 C -0.171648 12 C -0.004978 13 C -0.010632 16 C 0.097506 17 C -0.076500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4176 Y= 0.3613 Z= 0.0872 Tot= 2.4460 N-N= 3.476367800184D+02 E-N=-6.235019416315D+02 KE=-3.449232990874D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.1112351728,1.9037602059,-1.731483 5086|C,0.1409583939,-0.1560734845,-2.9423296516|C,-0.6979861156,0.7765 825635,-2.3547605521|H,-0.7424727393,2.5801287845,-1.1513781616|H,-1.7 601024723,0.5842867504,-2.239078919|H,-0.2284769006,-1.1359461829,-3.2 498623958|O,0.9933356355,-0.7852481927,-1.2941839053|S,1.5742687566,0. 1962473358,-0.3710995961|O,1.0890559093,0.6320491619,0.9001593459|C,1. 2658303251,2.050870832,-1.7276683862|H,1.7262204377,2.869889673,-1.171 7351963|C,1.4617906808,0.270146293,-3.4786459244|C,2.0076583654,-0.359 6482591,-4.5280001779|H,2.950384843,-0.0725696897,-4.9725631696|H,1.54 89414325,-1.2061763362,-5.0190215296|C,2.0873740425,1.4297227136,-2.78 73219638|C,3.3058694979,1.9003111107,-3.092961601|H,3.7562486701,2.748 4696985,-2.6003581482|H,3.9337066602,1.4798109122,-3.8636753388||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0063928|RMSD=3.013e-009|RMSF=4.601e -004|Dipole=0.3565691,0.0934715,-0.8889235|PG=C01 [X(C8H8O2S1)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:30:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1112351728,1.9037602059,-1.7314835086 C,0,0.1409583939,-0.1560734845,-2.9423296516 C,0,-0.6979861156,0.7765825635,-2.3547605521 H,0,-0.7424727393,2.5801287845,-1.1513781616 H,0,-1.7601024723,0.5842867504,-2.239078919 H,0,-0.2284769006,-1.1359461829,-3.2498623958 O,0,0.9933356355,-0.7852481927,-1.2941839053 S,0,1.5742687566,0.1962473358,-0.3710995961 O,0,1.0890559093,0.6320491619,0.9001593459 C,0,1.2658303251,2.050870832,-1.7276683862 H,0,1.7262204377,2.869889673,-1.1717351963 C,0,1.4617906808,0.270146293,-3.4786459244 C,0,2.0076583654,-0.3596482591,-4.5280001779 H,0,2.950384843,-0.0725696897,-4.9725631696 H,0,1.5489414325,-1.2061763362,-5.0190215296 C,0,2.0873740425,1.4297227136,-2.7873219638 C,0,3.3058694979,1.9003111107,-3.092961601 H,0,3.7562486701,2.7484696985,-2.6003581482 H,0,3.9337066602,1.4798109122,-3.8636753388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4154 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3849 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3852 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.9593 frozen, calculate D2E/DX2 analyt! ! R7 R(2,12) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4673 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4288 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.3184 frozen, calculate D2E/DX2 analyt! ! R12 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.4777 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3401 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4879 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3415 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 119.1808 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.8689 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 120.4993 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.2639 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 97.0582 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 119.8443 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 95.5078 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 117.1351 calculate D2E/DX2 analytically ! ! A9 A(7,2,12) 90.5159 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 118.158 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.9831 calculate D2E/DX2 analytically ! ! A12 A(2,3,5) 121.2305 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 119.1205 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 129.0003 calculate D2E/DX2 analytically ! ! A15 A(1,10,11) 120.0281 calculate D2E/DX2 analytically ! ! A16 A(1,10,16) 120.41 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 116.4914 calculate D2E/DX2 analytically ! ! A18 A(2,12,13) 120.6127 calculate D2E/DX2 analytically ! ! A19 A(2,12,16) 115.404 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 123.975 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 123.5329 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 123.4338 calculate D2E/DX2 analytically ! ! A23 A(14,13,15) 113.0331 calculate D2E/DX2 analytically ! ! A24 A(10,16,12) 115.2784 calculate D2E/DX2 analytically ! ! A25 A(10,16,17) 121.3932 calculate D2E/DX2 analytically ! ! A26 A(12,16,17) 123.3272 calculate D2E/DX2 analytically ! ! A27 A(16,17,18) 123.4161 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 123.6673 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9127 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -172.0462 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -1.0197 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) 0.2874 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 171.314 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,11) -174.498 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,16) 26.0053 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,11) -2.2669 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,16) -161.7635 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 167.0588 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) -3.8504 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,1) 66.2042 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) -104.7051 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,1) -28.4704 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,5) 160.6204 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -51.7087 calculate D2E/DX2 analytically ! ! D16 D(6,2,7,8) -174.2094 calculate D2E/DX2 analytically ! ! D17 D(12,2,7,8) 68.462 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) -149.2969 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,16) 29.6919 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 15.8017 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,16) -165.2094 calculate D2E/DX2 analytically ! ! D22 D(7,2,12,13) 112.2594 calculate D2E/DX2 analytically ! ! D23 D(7,2,12,16) -68.7517 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,9) 106.8244 calculate D2E/DX2 analytically ! ! D25 D(1,10,16,12) -22.9198 calculate D2E/DX2 analytically ! ! D26 D(1,10,16,17) 156.6984 calculate D2E/DX2 analytically ! ! D27 D(11,10,16,12) 176.8855 calculate D2E/DX2 analytically ! ! D28 D(11,10,16,17) -3.4963 calculate D2E/DX2 analytically ! ! D29 D(2,12,13,14) 178.2572 calculate D2E/DX2 analytically ! ! D30 D(2,12,13,15) -1.58 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,14) -0.6414 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,15) 179.5214 calculate D2E/DX2 analytically ! ! D33 D(2,12,16,10) -4.0375 calculate D2E/DX2 analytically ! ! D34 D(2,12,16,17) 176.3526 calculate D2E/DX2 analytically ! ! D35 D(13,12,16,10) 174.9131 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,17) -4.6968 calculate D2E/DX2 analytically ! ! D37 D(10,16,17,18) -0.3303 calculate D2E/DX2 analytically ! ! D38 D(10,16,17,19) -179.5603 calculate D2E/DX2 analytically ! ! D39 D(12,16,17,18) 179.2565 calculate D2E/DX2 analytically ! ! D40 D(12,16,17,19) 0.0265 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 -0.111235 1.903760 -1.731484 2 6 0 0.140958 -0.156073 -2.942330 3 6 0 -0.697986 0.776583 -2.354761 4 1 0 -0.742473 2.580129 -1.151378 5 1 0 -1.760102 0.584287 -2.239079 6 1 0 -0.228477 -1.135946 -3.249862 7 8 0 0.993336 -0.785248 -1.294184 8 16 0 1.574269 0.196247 -0.371100 9 8 0 1.089056 0.632049 0.900159 10 6 0 1.265830 2.050871 -1.727668 11 1 0 1.726220 2.869890 -1.171735 12 6 0 1.461791 0.270146 -3.478646 13 6 0 2.007658 -0.359648 -4.528000 14 1 0 2.950385 -0.072570 -4.972563 15 1 0 1.548941 -1.206176 -5.019022 16 6 0 2.087374 1.429723 -2.787322 17 6 0 3.305869 1.900311 -3.092962 18 1 0 3.756249 2.748470 -2.600358 19 1 0 3.933707 1.479811 -3.863675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402637 0.000000 3 C 1.415373 1.385248 0.000000 4 H 1.091997 3.387442 2.168614 0.000000 5 H 2.171964 2.157945 1.085565 2.490391 0.000000 6 H 3.399858 1.091425 2.163195 4.298493 2.515305 7 O 2.939740 1.959284 2.534701 3.789352 3.217122 8 S 2.758110 2.964748 3.071619 3.414530 3.841608 9 O 3.159666 4.035437 3.716035 3.370210 4.239670 10 C 1.384906 2.758866 2.423557 2.155343 3.401276 11 H 2.150109 3.847663 3.414420 2.485724 4.303214 12 C 2.862810 1.487917 2.486812 3.951072 3.466382 13 C 4.175312 2.457715 3.651644 5.254245 4.508458 14 H 4.876884 3.467232 4.569963 5.939315 5.485626 15 H 4.820352 2.719886 4.009776 5.877529 4.677992 16 C 2.484631 2.515415 2.893429 3.465224 3.977236 17 C 3.678347 3.777310 4.223573 4.541032 5.303311 18 H 4.052889 4.650123 4.877383 4.729310 5.936694 19 H 4.592116 4.232013 4.921781 5.516694 5.988384 6 7 8 9 10 6 H 0.000000 7 O 2.332487 0.000000 8 S 3.648549 1.467277 0.000000 9 O 4.699402 2.614008 1.428795 0.000000 10 C 3.834818 2.881967 2.318414 2.991619 0.000000 11 H 4.917944 3.729899 2.795080 3.115551 1.091702 12 C 2.210530 2.470867 3.110459 4.409517 2.505055 13 C 2.690088 3.415780 4.216239 5.593944 3.768656 14 H 3.768770 4.227106 4.810346 6.200799 4.228010 15 H 2.508799 3.789498 4.854957 6.215084 4.639129 16 C 3.487086 2.886603 2.760954 3.902620 1.477709 17 C 4.662090 3.974373 3.648398 4.740017 2.459360 18 H 5.602551 4.671931 4.030443 4.883316 2.729545 19 H 4.954061 4.514262 4.405970 5.612919 3.464996 11 12 13 14 15 11 H 0.000000 12 C 3.485746 0.000000 13 C 4.666223 1.340059 0.000000 14 H 4.960135 2.136622 1.081103 0.000000 15 H 5.607794 2.135388 1.080802 1.803127 0.000000 16 C 2.194227 1.487918 2.497632 2.788718 3.495477 17 C 2.669548 2.491348 2.975249 2.748005 4.055461 18 H 2.485301 3.489701 4.053859 3.772935 5.134332 19 H 3.748581 2.778832 2.744923 2.146262 3.773123 16 17 18 19 16 C 0.000000 17 C 1.341492 0.000000 18 H 2.135226 1.079293 0.000000 19 H 2.137753 1.079351 1.799154 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 0.569506 -0.384340 1.731650 2 6 0 -0.689944 -1.557163 0.055065 3 6 0 0.115246 -1.606597 1.181182 4 1 0 1.307824 -0.404443 2.535977 5 1 0 0.512999 -2.547774 1.547830 6 1 0 -0.897644 -2.453155 -0.532530 7 8 0 0.656278 -0.835462 -1.171974 8 16 0 1.398782 0.370488 -0.788211 9 8 0 2.759429 0.493670 -0.369975 10 6 0 0.200520 0.815205 1.146068 11 1 0 0.620492 1.753952 1.512389 12 6 0 -1.559878 -0.373521 -0.181799 13 6 0 -2.725922 -0.502312 -0.829496 14 1 0 -3.406481 0.319518 -1.003328 15 1 0 -3.084232 -1.440036 -1.230022 16 6 0 -1.050296 0.912895 0.365338 17 6 0 -1.669881 2.088597 0.182468 18 1 0 -1.307760 3.020772 0.588413 19 1 0 -2.587483 2.201115 -0.374618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5530826 0.9414837 0.8592872 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 347.6367800184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_TS.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) = 0.639280992533E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0002 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=2.70D-01 Max=4.55D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=9.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.40D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.91D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.78D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.07D-04 Max=5.42D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.92D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.09D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.48D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.92D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.47D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.88D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.01D-09 Max=3.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.15 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 -- -1.17151 -1.10940 -1.07184 -1.01834 -0.99495 Alpha occ. eigenvalues -- -0.90267 -0.85016 -0.77458 -0.74880 -0.71967 Alpha occ. eigenvalues -- -0.63607 -0.61174 -0.60300 -0.58553 -0.54726 Alpha occ. eigenvalues -- -0.54365 -0.52837 -0.52170 -0.51469 -0.49398 Alpha occ. eigenvalues -- -0.47391 -0.45689 -0.44387 -0.43740 -0.42695 Alpha occ. eigenvalues -- -0.40562 -0.37603 -0.34997 -0.31468 Alpha virt. eigenvalues -- -0.03282 -0.01488 0.01511 0.02471 0.04727 Alpha virt. eigenvalues -- 0.07980 0.09776 0.13135 0.13476 0.14843 Alpha virt. eigenvalues -- 0.16322 0.17044 0.18519 0.19348 0.20288 Alpha virt. eigenvalues -- 0.20796 0.20942 0.21142 0.21610 0.21965 Alpha virt. eigenvalues -- 0.22195 0.22633 0.23370 0.27200 0.28206 Alpha virt. eigenvalues -- 0.28762 0.29330 0.32435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001694 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.886870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.347795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853243 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828166 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854540 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.623079 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.811611 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.626750 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.342612 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.004978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.328999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839894 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841738 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.902494 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838812 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838100 Mulliken charges: 1 1 C -0.001694 2 C 0.113130 3 C -0.347795 4 H 0.146757 5 H 0.171834 6 H 0.145460 7 O -0.623079 8 S 1.188389 9 O -0.626750 10 C -0.342612 11 H 0.170964 12 C -0.004978 13 C -0.328999 14 H 0.160106 15 H 0.158262 16 C 0.097506 17 C -0.399588 18 H 0.161188 19 H 0.161900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145063 2 C 0.258589 3 C -0.175961 7 O -0.623079 8 S 1.188389 9 O -0.626750 10 C -0.171648 12 C -0.004978 13 C -0.010632 16 C 0.097506 17 C -0.076500 APT charges: 1 1 C 0.294749 2 C 0.323200 3 C -0.732825 4 H 0.163710 5 H 0.215968 6 H 0.147128 7 O -0.565430 8 S 1.273911 9 O -0.758302 10 C -0.595513 11 H 0.186248 12 C -0.020467 13 C -0.400096 14 H 0.166508 15 H 0.216321 16 C 0.213114 17 C -0.516875 18 H 0.218351 19 H 0.170273 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458459 2 C 0.470328 3 C -0.516857 7 O -0.565430 8 S 1.273911 9 O -0.758302 10 C -0.409265 12 C -0.020467 13 C -0.017267 16 C 0.213114 17 C -0.128250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4176 Y= 0.3613 Z= 0.0872 Tot= 2.4460 N-N= 3.476367800184D+02 E-N=-6.235019416232D+02 KE=-3.449232990813D+01 Exact polarizability: 119.572 11.150 119.313 19.942 3.534 76.566 Approx polarizability: 94.572 15.206 97.944 22.268 3.367 65.552 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 --- -421.1952 -15.5114 -12.8507 -3.5796 0.0189 0.0426 Low frequencies --- 0.0869 56.3000 89.9634 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 36.4648145 42.5364341 34.5686395 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 -- -421.1952 56.2619 89.9606 Red. masses -- 8.9718 3.7928 7.4592 Frc consts -- 0.9378 0.0071 0.0356 IR Inten -- 32.5058 0.1124 6.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.02 -0.03 -0.05 -0.01 -0.06 -0.15 0.10 2 6 -0.35 -0.17 0.36 0.02 -0.01 -0.08 -0.03 -0.04 0.01 3 6 -0.06 -0.05 -0.03 0.02 -0.04 -0.08 -0.10 -0.11 0.06 4 1 0.18 -0.05 -0.15 -0.07 -0.07 0.02 -0.10 -0.20 0.13 5 1 0.23 0.03 -0.11 0.06 -0.05 -0.14 -0.18 -0.14 0.07 6 1 -0.30 -0.10 0.26 0.05 0.03 -0.14 -0.07 -0.03 0.00 7 8 0.26 0.15 -0.27 0.00 0.09 -0.04 0.07 -0.16 0.13 8 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 9 8 0.02 0.04 -0.02 0.02 -0.01 0.08 -0.09 0.41 -0.19 10 6 -0.20 0.01 0.31 -0.04 -0.04 0.03 0.03 -0.11 0.10 11 1 -0.12 0.04 0.16 -0.07 -0.05 0.09 0.06 -0.15 0.15 12 6 -0.02 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 13 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.05 0.09 -0.05 14 1 0.08 0.06 -0.15 -0.23 -0.09 0.40 0.11 0.13 -0.07 15 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.11 -0.07 16 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 17 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.26 0.04 -0.13 18 1 -0.01 -0.01 0.00 0.18 0.04 -0.32 0.32 0.02 -0.13 19 1 0.05 0.00 -0.09 0.20 0.03 -0.35 0.33 0.12 -0.23 4 5 6 A A A Frequencies -- 142.9769 171.7723 219.6647 Red. masses -- 6.3308 10.9997 5.5593 Frc consts -- 0.0762 0.1912 0.1580 IR Inten -- 4.0089 6.2666 14.4070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.20 -0.03 0.13 0.11 -0.05 -0.13 2 6 -0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 -0.11 0.16 3 6 -0.12 0.02 -0.06 -0.13 -0.02 0.06 -0.12 -0.07 0.10 4 1 -0.07 0.00 -0.09 -0.32 -0.05 0.24 0.20 -0.02 -0.22 5 1 -0.18 0.01 -0.02 -0.18 -0.02 0.09 -0.21 -0.07 0.19 6 1 -0.06 0.06 -0.13 0.09 0.03 -0.11 -0.22 -0.13 0.21 7 8 0.23 -0.17 0.06 -0.03 0.17 0.14 -0.06 0.15 0.08 8 16 0.14 -0.10 -0.02 0.13 0.07 0.13 0.04 0.11 0.05 9 8 0.09 0.21 0.04 0.35 -0.12 -0.55 0.05 0.06 0.05 10 6 0.01 0.02 -0.13 -0.11 -0.02 0.09 0.19 -0.08 -0.29 11 1 0.06 0.01 -0.19 -0.16 -0.02 0.14 0.24 -0.06 -0.36 12 6 -0.07 0.04 -0.05 -0.04 -0.02 -0.03 -0.09 -0.08 0.03 13 6 -0.19 0.03 0.18 -0.05 -0.07 -0.02 -0.06 -0.01 -0.06 14 1 -0.24 0.02 0.33 -0.09 -0.10 0.00 0.06 0.06 -0.22 15 1 -0.26 0.03 0.25 0.00 -0.08 -0.03 -0.14 -0.01 0.01 16 6 -0.05 0.03 -0.05 -0.07 -0.03 0.00 0.04 -0.08 -0.09 17 6 -0.16 0.01 0.17 -0.10 -0.05 -0.01 0.05 -0.07 0.00 18 1 -0.17 -0.01 0.23 -0.15 -0.04 0.01 0.17 -0.07 -0.11 19 1 -0.23 0.01 0.29 -0.07 -0.08 -0.06 -0.06 -0.05 0.19 7 8 9 A A A Frequencies -- 259.0034 305.1633 329.1706 Red. masses -- 4.4722 13.6717 2.7303 Frc consts -- 0.1768 0.7501 0.1743 IR Inten -- 0.5125 53.7534 10.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.05 -0.03 -0.09 -0.01 -0.02 0.05 2 6 -0.07 0.01 0.01 -0.06 -0.05 0.02 0.04 -0.03 -0.01 3 6 0.19 0.01 -0.17 -0.01 -0.05 -0.03 0.00 -0.02 0.04 4 1 0.37 0.02 -0.34 0.17 -0.05 -0.19 -0.06 -0.03 0.09 5 1 0.36 0.02 -0.34 0.05 -0.04 -0.08 -0.03 -0.02 0.07 6 1 -0.18 0.00 0.07 -0.05 -0.02 -0.02 0.05 -0.03 -0.01 7 8 -0.03 -0.05 0.11 0.50 -0.26 0.24 -0.06 0.03 0.01 8 16 0.00 -0.08 0.15 -0.18 0.32 -0.04 0.03 -0.01 -0.05 9 8 0.05 0.05 -0.06 -0.05 -0.38 -0.06 0.00 0.02 0.03 10 6 -0.07 0.03 0.03 -0.02 -0.01 0.00 0.04 0.00 0.03 11 1 -0.16 0.04 0.09 -0.07 -0.02 0.09 0.04 -0.01 0.02 12 6 -0.10 0.01 0.07 0.02 -0.01 -0.02 0.05 -0.03 0.02 13 6 -0.04 0.10 -0.08 -0.04 0.14 0.04 0.01 0.24 0.05 14 1 0.02 0.14 -0.10 0.05 0.24 0.14 0.18 0.42 0.17 15 1 -0.04 0.14 -0.18 -0.18 0.21 0.02 -0.21 0.37 -0.04 16 6 -0.10 0.00 0.07 -0.01 0.00 0.00 0.06 -0.04 0.02 17 6 -0.05 0.00 -0.11 -0.05 -0.03 -0.05 -0.15 -0.17 -0.11 18 1 -0.05 0.05 -0.22 -0.13 -0.01 -0.03 -0.37 -0.05 -0.20 19 1 -0.03 -0.04 -0.17 -0.03 -0.08 -0.10 -0.15 -0.43 -0.17 10 11 12 A A A Frequencies -- 334.7115 401.5099 427.6349 Red. masses -- 10.7818 2.5563 3.0180 Frc consts -- 0.7117 0.2428 0.3252 IR Inten -- 82.0288 0.2123 5.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 -0.08 0.08 0.10 0.05 0.00 -0.06 2 6 0.00 -0.08 0.03 0.03 -0.05 0.02 -0.04 -0.05 0.03 3 6 0.00 0.06 0.00 0.14 0.06 -0.04 0.03 -0.02 -0.03 4 1 -0.16 0.09 0.13 -0.26 0.16 0.26 0.11 -0.02 -0.12 5 1 0.01 0.09 0.10 0.36 0.11 -0.14 0.05 -0.01 -0.02 6 1 -0.01 -0.10 0.09 0.10 -0.09 0.06 -0.15 -0.10 0.14 7 8 0.14 -0.01 -0.41 0.00 0.00 0.03 -0.10 0.03 0.14 8 16 -0.18 -0.07 0.34 0.01 0.00 -0.02 0.00 0.00 -0.01 9 8 -0.04 0.00 -0.14 0.00 0.00 0.00 -0.02 0.00 0.01 10 6 0.13 0.06 -0.13 -0.05 0.00 -0.05 -0.07 0.01 0.09 11 1 0.13 0.08 -0.16 -0.14 0.05 -0.08 -0.16 0.01 0.21 12 6 0.16 -0.01 -0.13 -0.07 -0.12 -0.03 0.13 0.03 -0.20 13 6 0.02 0.09 0.11 -0.09 0.09 -0.04 0.00 -0.02 0.05 14 1 0.13 0.19 0.12 0.10 0.27 -0.02 0.09 0.02 -0.13 15 1 -0.22 0.10 0.30 -0.32 0.19 -0.05 -0.22 -0.11 0.46 16 6 0.15 0.02 -0.19 -0.03 -0.11 -0.09 0.11 0.04 -0.19 17 6 -0.06 -0.06 0.03 0.11 -0.01 0.08 -0.02 0.01 0.06 18 1 -0.20 -0.05 0.13 0.34 -0.13 0.16 -0.28 -0.08 0.50 19 1 -0.12 -0.15 0.11 0.08 0.23 0.21 0.12 0.07 -0.16 13 14 15 A A A Frequencies -- 453.7193 490.1038 549.8061 Red. masses -- 2.7341 3.7430 3.5528 Frc consts -- 0.3316 0.5297 0.6328 IR Inten -- 7.4082 2.9506 1.8039 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.03 0.05 0.01 0.16 0.11 -0.11 0.12 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.12 0.11 0.10 0.01 0.14 -0.11 0.10 -0.07 0.14 4 1 0.40 0.02 -0.25 -0.11 -0.13 0.28 0.14 0.05 0.08 5 1 -0.39 0.07 0.30 0.11 0.09 -0.34 0.00 -0.15 0.01 6 1 0.16 -0.03 0.00 -0.13 0.11 0.03 0.13 0.19 0.06 7 8 0.00 0.00 -0.04 0.02 -0.02 0.02 0.03 -0.02 -0.09 8 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 10 6 -0.04 0.03 0.09 0.17 0.01 0.09 -0.05 -0.20 -0.07 11 1 -0.11 0.08 0.01 0.14 0.03 0.06 -0.03 -0.19 -0.08 12 6 -0.02 -0.05 -0.13 -0.12 0.09 -0.06 -0.09 0.06 -0.04 13 6 -0.10 0.02 -0.03 -0.11 -0.08 -0.08 -0.09 0.03 -0.04 14 1 -0.16 0.03 0.27 -0.21 -0.22 -0.30 0.08 0.10 -0.40 15 1 -0.10 0.10 -0.21 0.02 -0.22 0.11 -0.27 -0.06 0.32 16 6 -0.04 -0.13 0.06 0.18 -0.06 0.01 -0.08 0.04 -0.04 17 6 0.08 -0.08 0.02 0.02 -0.16 0.00 -0.07 0.06 -0.03 18 1 0.07 -0.15 0.20 -0.16 -0.06 -0.11 -0.26 0.01 0.25 19 1 0.23 0.06 -0.19 -0.04 -0.41 0.02 0.11 0.11 -0.32 16 17 18 A A A Frequencies -- 599.1505 603.8111 720.6913 Red. masses -- 1.1482 1.3958 3.4172 Frc consts -- 0.2429 0.2998 1.0457 IR Inten -- 5.9022 4.5193 4.0528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.08 2 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.03 0.00 -0.02 0.05 -0.03 0.02 -0.03 -0.05 0.05 4 1 -0.09 0.02 0.07 0.00 0.02 0.07 0.04 0.00 -0.11 5 1 0.11 0.02 -0.07 0.02 -0.05 0.00 -0.05 -0.04 0.07 6 1 -0.08 -0.03 0.06 -0.11 -0.02 0.17 0.26 0.17 -0.27 7 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.05 11 1 0.12 0.00 -0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 12 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 13 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 14 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 15 1 0.18 0.06 -0.29 0.23 0.11 -0.47 0.21 0.08 -0.40 16 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 17 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 18 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 19 1 0.32 0.08 -0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 784.7179 823.8726 840.7446 Red. masses -- 1.2909 5.2574 3.0742 Frc consts -- 0.4683 2.1025 1.2803 IR Inten -- 114.9882 0.1221 1.0740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.20 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.01 0.00 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 -0.05 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.00 4 1 0.33 -0.04 -0.29 0.27 -0.14 0.14 0.07 0.14 -0.16 5 1 0.42 0.04 -0.32 -0.25 0.16 -0.18 0.13 -0.01 -0.29 6 1 0.39 0.14 -0.33 -0.15 -0.19 0.03 -0.20 0.23 0.01 7 8 0.02 0.06 0.05 0.00 0.01 0.02 -0.01 -0.01 0.00 8 16 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.01 0.01 -0.06 -0.21 -0.02 -0.13 -0.06 -0.10 11 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.26 -0.31 0.02 -0.05 12 6 0.01 -0.01 -0.03 0.04 -0.08 0.15 0.09 0.11 0.05 13 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 14 1 -0.03 -0.01 0.07 0.29 0.11 0.08 -0.01 -0.10 -0.02 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.16 -0.03 17 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 18 1 0.00 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.34 0.13 19 1 -0.04 -0.02 0.06 -0.11 0.30 0.06 0.06 0.08 0.05 22 23 24 A A A Frequencies -- 869.5625 918.9044 945.8582 Red. masses -- 2.6885 1.4252 1.5606 Frc consts -- 1.1977 0.7090 0.8226 IR Inten -- 4.5079 4.4437 7.1160 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 0.08 -0.01 -0.04 -0.03 -0.02 -0.03 2 6 0.01 0.04 0.01 -0.03 -0.01 0.02 0.01 0.14 0.02 3 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 4 1 -0.32 0.07 0.29 -0.27 0.01 0.28 -0.03 -0.10 -0.02 5 1 -0.61 -0.10 0.44 0.26 0.05 -0.25 -0.04 -0.09 -0.18 6 1 0.07 0.13 -0.15 0.28 0.07 -0.21 -0.28 0.07 0.20 7 8 0.12 0.18 0.10 0.02 0.04 0.02 0.01 0.01 0.00 8 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 9 8 -0.15 -0.03 -0.04 -0.04 0.00 -0.01 -0.02 0.00 0.00 10 6 -0.02 -0.02 -0.02 0.06 -0.02 -0.07 0.03 0.04 0.03 11 1 0.10 0.01 -0.23 -0.47 -0.01 0.54 0.14 0.00 -0.03 12 6 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 13 6 0.01 0.02 0.00 0.02 -0.02 0.00 0.04 -0.14 -0.01 14 1 -0.03 -0.03 -0.05 0.08 0.06 0.08 0.45 0.33 0.30 15 1 0.06 -0.03 0.05 -0.08 0.03 0.00 -0.48 0.20 -0.22 16 6 -0.01 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.00 -0.01 17 6 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 18 1 0.05 -0.06 0.04 -0.02 0.05 -0.05 0.09 -0.07 0.06 19 1 0.01 0.04 -0.01 0.04 0.01 -0.08 -0.01 0.13 0.02 25 26 27 A A A Frequencies -- 950.0116 980.3144 986.9889 Red. masses -- 1.5643 1.6659 1.5646 Frc consts -- 0.8318 0.9433 0.8980 IR Inten -- 3.5961 19.0641 36.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.07 -0.01 0.05 -0.09 0.01 0.09 2 6 -0.01 -0.02 0.02 0.09 -0.02 -0.06 -0.08 0.00 0.06 3 6 0.00 -0.03 0.01 -0.01 0.00 0.02 0.09 0.01 -0.07 4 1 -0.16 -0.16 0.18 0.34 -0.09 -0.32 0.40 -0.04 -0.36 5 1 0.04 -0.04 -0.03 0.15 0.04 -0.04 -0.35 -0.04 0.25 6 1 0.12 0.04 -0.12 -0.39 -0.24 0.45 0.31 0.17 -0.34 7 8 -0.02 -0.02 -0.01 0.06 0.08 0.02 -0.02 -0.02 0.00 8 16 0.00 0.01 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 9 8 0.02 0.00 0.01 -0.08 -0.01 -0.02 0.02 0.01 0.01 10 6 0.09 0.07 0.07 0.08 0.01 -0.03 0.06 0.00 -0.05 11 1 0.20 0.03 0.00 -0.18 -0.03 0.37 -0.23 -0.01 0.33 12 6 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.02 13 6 -0.01 0.04 0.00 -0.03 0.03 0.00 0.02 -0.03 0.00 14 1 -0.13 -0.09 -0.05 -0.10 -0.07 -0.17 0.08 0.06 0.12 15 1 0.10 -0.05 0.06 0.10 -0.04 0.02 -0.11 0.04 -0.02 16 6 -0.04 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 17 6 -0.12 -0.04 -0.08 -0.04 0.00 -0.01 -0.03 -0.01 0.00 18 1 0.42 -0.31 0.20 0.11 -0.06 0.02 0.11 -0.04 -0.03 19 1 -0.07 0.65 0.07 0.02 0.19 -0.06 0.03 0.12 -0.05 28 29 30 A A A Frequencies -- 1026.1766 1038.9688 1135.7239 Red. masses -- 1.3822 1.3603 1.5605 Frc consts -- 0.8576 0.8651 1.1860 IR Inten -- 47.9417 118.8999 13.5058 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 -0.06 -0.04 -0.11 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.13 -0.03 4 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.11 -0.15 -0.06 5 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 6 1 0.03 0.00 -0.01 0.05 0.01 -0.03 0.48 -0.25 0.33 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 11 1 -0.06 0.00 0.08 0.03 0.00 -0.03 0.42 -0.39 0.29 12 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 13 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 14 1 0.10 0.04 -0.18 0.31 0.13 -0.57 0.00 0.00 0.01 15 1 0.09 0.04 -0.18 0.30 0.13 -0.57 0.04 -0.02 0.02 16 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 17 6 0.08 0.02 -0.14 -0.03 -0.01 0.04 -0.01 -0.02 -0.01 18 1 -0.34 -0.11 0.56 0.12 0.03 -0.18 0.07 -0.06 0.03 19 1 -0.35 -0.08 0.55 0.11 0.03 -0.18 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1147.9557 1165.1718 1183.2105 Red. masses -- 1.4577 13.2285 1.0765 Frc consts -- 1.1318 10.5814 0.8880 IR Inten -- 31.1407 206.8455 2.5835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.01 -0.07 -0.05 -0.09 -0.01 0.04 -0.02 -0.01 -0.02 3 6 0.00 0.00 0.03 0.03 0.01 0.01 0.00 -0.01 0.01 4 1 0.02 0.50 0.01 0.02 -0.16 -0.01 0.05 0.70 -0.01 5 1 0.33 0.28 0.39 -0.20 -0.18 -0.24 -0.31 -0.32 -0.43 6 1 -0.30 0.16 -0.28 0.28 -0.05 -0.04 0.15 -0.14 0.11 7 8 0.00 -0.01 -0.01 -0.13 -0.24 -0.09 0.00 0.00 0.00 8 16 0.02 0.01 0.01 0.37 0.15 0.12 0.00 0.00 0.00 9 8 -0.03 0.00 -0.01 -0.57 -0.06 -0.17 0.00 0.00 0.00 10 6 -0.04 -0.06 -0.01 -0.01 0.05 0.02 -0.02 0.02 -0.01 11 1 0.14 -0.18 0.12 -0.08 0.17 -0.26 0.16 -0.11 0.13 12 6 -0.02 0.10 0.01 0.02 -0.03 -0.02 0.00 -0.03 0.00 13 6 -0.01 -0.05 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 14 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 15 1 -0.20 0.08 -0.10 0.08 -0.03 0.03 0.01 -0.01 0.01 16 6 0.07 0.03 0.05 -0.01 -0.01 -0.01 0.04 0.03 0.03 17 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 18 1 0.16 -0.13 0.07 -0.04 0.05 -0.05 0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 0.00 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1245.7974 1306.0137 1329.0378 Red. masses -- 1.3851 1.3287 1.2384 Frc consts -- 1.2665 1.3352 1.2888 IR Inten -- 0.2853 14.9433 18.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 0.00 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 3 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.00 4 1 0.01 0.05 0.01 0.02 0.42 -0.01 0.03 0.01 0.03 5 1 -0.02 0.01 -0.01 0.21 0.21 0.32 0.03 -0.01 0.03 6 1 -0.43 0.35 -0.33 0.11 -0.07 0.12 0.10 -0.11 0.08 7 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 11 1 0.47 -0.33 0.39 -0.10 0.12 -0.10 0.12 -0.06 0.10 12 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.06 -0.01 13 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 14 1 -0.07 -0.06 -0.05 0.18 0.19 0.14 0.32 0.34 0.25 15 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.15 16 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 17 6 0.02 0.03 0.02 0.01 0.00 0.01 -0.01 0.03 0.00 18 1 -0.11 0.09 -0.05 -0.32 0.20 -0.17 0.33 -0.18 0.18 19 1 0.00 -0.10 -0.02 0.00 0.34 0.07 -0.02 -0.50 -0.11 37 38 39 A A A Frequencies -- 1344.5967 1371.9729 1434.0638 Red. masses -- 1.3899 2.3973 4.1812 Frc consts -- 1.4805 2.6587 5.0663 IR Inten -- 4.7437 30.6056 11.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.03 0.04 -0.13 -0.16 -0.15 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.14 -0.13 0.13 3 6 0.03 0.03 0.04 0.00 -0.06 0.00 0.02 0.24 0.02 4 1 -0.02 -0.29 0.00 0.03 0.02 0.03 -0.07 0.44 -0.14 5 1 -0.15 -0.15 -0.23 0.02 -0.04 0.01 -0.24 -0.04 -0.32 6 1 -0.12 0.06 -0.11 0.28 -0.24 0.19 -0.20 0.21 -0.20 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.18 -0.11 0.16 11 1 0.09 -0.10 0.07 0.33 -0.19 0.25 -0.25 0.20 -0.28 12 6 -0.04 0.06 -0.01 -0.02 0.21 0.04 -0.02 0.13 0.01 13 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 14 1 0.27 0.31 0.22 -0.08 -0.14 -0.07 0.05 0.07 0.05 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 -0.01 0.01 -0.01 16 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.07 -0.08 17 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 18 1 -0.31 0.15 -0.17 -0.38 0.19 -0.19 0.01 0.01 0.01 19 1 0.03 0.44 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1508.1244 1615.4261 1763.1369 Red. masses -- 10.3672 8.8103 9.9400 Frc consts -- 13.8927 13.5461 18.2057 IR Inten -- 241.4063 45.8672 6.6424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.50 -0.02 -0.11 0.39 -0.17 -0.01 0.02 0.00 2 6 0.31 0.00 0.25 -0.26 0.07 -0.29 -0.01 0.03 0.00 3 6 -0.29 -0.23 -0.39 0.23 -0.04 0.32 -0.02 -0.01 -0.02 4 1 -0.08 0.14 0.01 -0.12 -0.29 -0.09 0.00 -0.01 -0.03 5 1 -0.14 0.01 -0.04 -0.09 -0.27 -0.17 0.00 0.02 -0.01 6 1 0.09 0.05 0.19 0.04 -0.18 -0.02 0.06 0.00 0.05 7 8 -0.07 -0.07 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 8 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.14 -0.32 0.06 0.18 -0.34 0.18 -0.05 0.02 -0.04 11 1 -0.06 -0.17 0.12 -0.12 -0.08 -0.08 0.08 -0.08 0.05 12 6 -0.03 0.03 0.00 -0.01 -0.04 -0.01 0.29 0.10 0.17 13 6 -0.03 0.00 -0.02 0.06 0.00 0.03 -0.23 -0.04 -0.13 14 1 0.02 0.05 0.02 0.02 -0.05 -0.02 -0.08 0.11 -0.03 15 1 0.00 -0.01 0.01 0.00 0.03 0.01 -0.08 -0.10 -0.06 16 6 -0.01 0.03 0.02 -0.02 -0.03 -0.02 0.26 -0.56 0.07 17 6 -0.02 0.00 -0.02 -0.04 0.06 -0.01 -0.22 0.42 -0.06 18 1 0.02 -0.03 0.03 0.03 0.02 0.02 0.07 0.22 0.09 19 1 -0.02 0.04 -0.03 -0.05 -0.03 -0.03 -0.21 0.02 -0.13 43 44 45 A A A Frequencies -- 1767.4719 2723.5697 2729.4167 Red. masses -- 9.8042 1.0946 1.0945 Frc consts -- 18.0455 4.7838 4.8041 IR Inten -- 7.0925 37.6380 41.6509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.05 5 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 1 0.09 -0.05 0.03 -0.03 -0.13 -0.08 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 -0.06 0.01 -0.04 -0.01 -0.02 -0.01 0.06 0.14 0.05 12 6 0.53 0.03 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.42 -0.04 -0.23 0.02 -0.08 -0.01 0.00 -0.01 0.00 14 1 -0.15 0.21 -0.04 -0.48 0.51 -0.14 -0.05 0.05 -0.02 15 1 -0.06 -0.24 -0.09 0.26 0.56 0.26 0.03 0.06 0.03 16 6 -0.20 0.26 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.13 -0.24 0.04 -0.01 0.00 0.00 0.06 0.04 0.05 18 1 -0.08 -0.11 -0.07 0.02 0.06 0.02 -0.19 -0.60 -0.23 19 1 0.12 -0.01 0.08 0.06 -0.01 0.04 -0.60 0.12 -0.36 46 47 48 A A A Frequencies -- 2736.9624 2739.3080 2750.1464 Red. masses -- 1.0733 1.0705 1.0733 Frc consts -- 4.7372 4.7327 4.7829 IR Inten -- 102.2840 35.9200 132.1607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 0.00 -0.05 -0.03 -0.01 -0.03 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 4 1 -0.10 0.00 -0.11 0.56 -0.02 0.63 0.31 -0.01 0.35 5 1 0.06 -0.15 0.06 -0.03 0.07 -0.03 -0.08 0.18 -0.07 6 1 0.18 0.77 0.51 0.05 0.20 0.13 -0.01 -0.05 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 11 1 0.07 0.16 0.06 -0.18 -0.39 -0.15 0.33 0.73 0.28 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.09 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.00 15 1 0.03 0.06 0.03 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 18 1 0.01 0.04 0.02 -0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.04 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.0050 2780.3796 2790.0012 Red. masses -- 1.0747 1.0548 1.0543 Frc consts -- 4.8548 4.8045 4.8351 IR Inten -- 205.5167 218.8788 150.0948 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 5 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.03 -0.06 0.02 6 1 0.03 0.13 0.09 0.01 0.04 0.02 -0.01 -0.03 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.09 -0.04 0.00 0.00 0.00 0.02 0.05 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 14 1 -0.06 0.08 -0.02 0.38 -0.46 0.10 -0.18 0.21 -0.05 15 1 -0.03 -0.09 -0.04 0.22 0.57 0.25 -0.10 -0.26 -0.11 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.05 0.01 18 1 0.01 0.02 0.01 0.10 0.27 0.11 0.22 0.57 0.25 19 1 -0.03 0.00 -0.02 -0.24 0.03 -0.15 -0.52 0.06 -0.32 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1162.038141916.911842100.27709 X 0.99857 -0.02408 0.04777 Y 0.02303 0.99948 0.02246 Z -0.04829 -0.02132 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07454 0.04518 0.04124 Rotational constants (GHZ): 1.55308 0.94148 0.85929 1 imaginary frequencies ignored. Zero-point vibrational energy 344869.8 (Joules/Mol) 82.42585 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.95 129.43 205.71 247.14 316.05 (Kelvin) 372.65 439.06 473.60 481.57 577.68 615.27 652.80 705.15 791.05 862.04 868.75 1036.91 1129.03 1185.37 1209.64 1251.10 1322.10 1360.88 1366.85 1410.45 1420.06 1476.44 1494.84 1634.05 1651.65 1676.42 1702.37 1792.42 1879.06 1912.19 1934.57 1973.96 2063.30 2169.85 2324.23 2536.76 2542.99 3918.60 3927.02 3937.87 3941.25 3956.84 3983.98 4000.34 4014.18 Zero-point correction= 0.131354 (Hartree/Particle) Thermal correction to Energy= 0.141618 Thermal correction to Enthalpy= 0.142562 Thermal correction to Gibbs Free Energy= 0.095532 Sum of electronic and zero-point Energies= 0.137747 Sum of electronic and thermal Energies= 0.148011 Sum of electronic and thermal Enthalpies= 0.148955 Sum of electronic and thermal Free Energies= 0.101925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.867 38.777 98.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.927 Vibrational 87.089 32.815 27.792 Vibration 1 0.596 1.975 4.584 Vibration 2 0.602 1.956 3.661 Vibration 3 0.616 1.910 2.764 Vibration 4 0.626 1.877 2.416 Vibration 5 0.647 1.811 1.962 Vibration 6 0.668 1.748 1.668 Vibration 7 0.696 1.664 1.388 Vibration 8 0.712 1.617 1.264 Vibration 9 0.716 1.606 1.237 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.866 Vibration 12 0.812 1.353 0.785 Vibration 13 0.846 1.272 0.683 Vibration 14 0.905 1.140 0.545 Vibration 15 0.957 1.034 0.451 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.114389D-43 -43.941617 -101.179311 Total V=0 0.299835D+17 16.476883 37.939424 Vib (Bot) 0.172573D-57 -57.763027 -133.004284 Vib (Bot) 1 0.367193D+01 0.564895 1.300718 Vib (Bot) 2 0.228552D+01 0.358985 0.826593 Vib (Bot) 3 0.142100D+01 0.152596 0.351364 Vib (Bot) 4 0.117253D+01 0.069126 0.159168 Vib (Bot) 5 0.900607D+00 -0.045465 -0.104686 Vib (Bot) 6 0.750287D+00 -0.124773 -0.287300 Vib (Bot) 7 0.621374D+00 -0.206647 -0.475822 Vib (Bot) 8 0.567917D+00 -0.245715 -0.565781 Vib (Bot) 9 0.556606D+00 -0.254452 -0.585899 Vib (Bot) 10 0.443424D+00 -0.353181 -0.813228 Vib (Bot) 11 0.408198D+00 -0.389129 -0.896002 Vib (Bot) 12 0.376816D+00 -0.423871 -0.975998 Vib (Bot) 13 0.338277D+00 -0.470727 -1.083890 Vib (Bot) 14 0.285486D+00 -0.544416 -1.253564 Vib (Bot) 15 0.249437D+00 -0.603039 -1.388549 Vib (Bot) 16 0.246326D+00 -0.608490 -1.401101 Vib (V=0) 0.452348D+03 2.655473 6.114452 Vib (V=0) 1 0.420582D+01 0.623850 1.436469 Vib (V=0) 2 0.283957D+01 0.453253 1.043653 Vib (V=0) 3 0.200640D+01 0.302419 0.696344 Vib (V=0) 4 0.177469D+01 0.249123 0.573626 Vib (V=0) 5 0.153009D+01 0.184718 0.425329 Vib (V=0) 6 0.140163D+01 0.146632 0.337633 Vib (V=0) 7 0.129756D+01 0.113128 0.260487 Vib (V=0) 8 0.125666D+01 0.099217 0.228455 Vib (V=0) 9 0.124820D+01 0.096286 0.221706 Vib (V=0) 10 0.116830D+01 0.067554 0.155550 Vib (V=0) 11 0.114547D+01 0.058982 0.135811 Vib (V=0) 12 0.112609D+01 0.051574 0.118753 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107576D+01 0.031716 0.073029 Vib (V=0) 15 0.105877D+01 0.024800 0.057104 Vib (V=0) 16 0.105738D+01 0.024233 0.055797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.774276D+06 5.888896 13.559684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013870 0.000048979 0.000034324 2 6 -0.000921419 0.000747712 -0.001795600 3 6 -0.000004406 -0.000044537 -0.000038640 4 1 -0.000003279 -0.000011919 -0.000019563 5 1 0.000004642 0.000005991 0.000019289 6 1 -0.000001613 -0.000025652 0.000009354 7 8 0.000927693 -0.000664261 0.001812835 8 16 0.000138323 -0.000941782 0.000748925 9 8 0.000023407 -0.000023938 -0.000069505 10 6 -0.000190786 0.000908617 -0.000706086 11 1 0.000011667 0.000008740 0.000013516 12 6 -0.000009053 -0.000033607 -0.000013890 13 6 0.000014299 0.000015109 0.000006356 14 1 -0.000004182 -0.000000664 0.000002496 15 1 -0.000005101 0.000001429 -0.000001196 16 6 0.000008897 0.000013931 -0.000003880 17 6 -0.000008306 -0.000001979 -0.000005759 18 1 0.000004220 -0.000001359 0.000003790 19 1 0.000001127 -0.000000811 0.000003234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812835 RMS 0.000460086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002110957 RMS 0.000258961 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 --- 0.00219 0.01065 0.01114 0.01199 0.01718 Eigenvalues --- 0.01898 0.01937 0.02016 0.02391 0.02587 Eigenvalues --- 0.03002 0.03316 0.04413 0.04507 0.05837 Eigenvalues --- 0.07587 0.08093 0.08518 0.08587 0.10068 Eigenvalues --- 0.10293 0.10474 0.10739 0.10794 0.10882 Eigenvalues --- 0.14225 0.14737 0.14823 0.16282 0.18971 Eigenvalues --- 0.22792 0.25933 0.26424 0.26836 0.26941 Eigenvalues --- 0.27324 0.27937 0.28055 0.28110 0.36762 Eigenvalues --- 0.37004 0.38214 0.41336 0.45245 0.51348 Eigenvalues --- 0.54969 0.63323 0.75665 0.769391000.00000 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 --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068128 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 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 2.67467 0.00001 0.00000 0.00012 0.00012 2.67479 R2 2.06358 -0.00002 0.00000 -0.00008 -0.00008 2.06349 R3 2.61709 -0.00002 0.00000 -0.00006 -0.00006 2.61703 R4 2.61774 -0.00002 0.00000 -0.00008 -0.00008 2.61766 R5 2.06250 0.00002 0.00000 0.00009 0.00009 2.06259 R6 3.70251 0.00211 0.00000 0.00000 0.00000 3.70251 R7 2.81176 -0.00001 0.00000 -0.00004 -0.00004 2.81172 R8 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R9 2.77275 -0.00002 0.00000 -0.00009 -0.00009 2.77267 R10 2.70003 -0.00008 0.00000 -0.00017 -0.00017 2.69986 R11 4.38117 0.00122 0.00000 0.00000 0.00000 4.38117 R12 2.06302 0.00002 0.00000 0.00008 0.00008 2.06310 R13 2.79247 0.00000 0.00000 0.00001 0.00001 2.79247 R14 2.53234 -0.00001 0.00000 -0.00003 -0.00003 2.53232 R15 2.81176 0.00000 0.00000 0.00005 0.00005 2.81181 R16 2.04299 0.00000 0.00000 -0.00002 -0.00002 2.04297 R17 2.04242 0.00000 0.00000 0.00001 0.00001 2.04243 R18 2.53505 0.00000 0.00000 -0.00001 -0.00001 2.53504 R19 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R20 2.03968 0.00000 0.00000 0.00000 0.00000 2.03967 A1 2.08010 -0.00001 0.00000 -0.00011 -0.00011 2.07999 A2 2.09211 -0.00002 0.00000 -0.00009 -0.00009 2.09202 A3 2.10311 0.00002 0.00000 0.00020 0.00020 2.10331 A4 2.11646 -0.00002 0.00000 0.00004 0.00004 2.11650 A5 1.69399 -0.00002 0.00000 -0.00005 -0.00005 1.69393 A6 2.09168 0.00003 0.00000 0.00001 0.00001 2.09168 A7 1.66692 0.00003 0.00000 -0.00040 -0.00040 1.66652 A8 2.04439 -0.00001 0.00000 0.00002 0.00002 2.04441 A9 1.57980 -0.00003 0.00000 0.00021 0.00021 1.58001 A10 2.06225 0.00000 0.00000 -0.00002 -0.00002 2.06223 A11 2.09410 -0.00002 0.00000 -0.00019 -0.00019 2.09391 A12 2.11587 0.00002 0.00000 0.00016 0.00016 2.11603 A13 2.07904 -0.00007 0.00000 0.00012 0.00012 2.07917 A14 2.25148 -0.00001 0.00000 0.00007 0.00007 2.25155 A15 2.09489 -0.00001 0.00000 0.00001 0.00001 2.09489 A16 2.10155 0.00002 0.00000 0.00009 0.00009 2.10164 A17 2.03316 -0.00001 0.00000 -0.00006 -0.00006 2.03310 A18 2.10509 0.00003 0.00000 0.00014 0.00014 2.10523 A19 2.01418 -0.00002 0.00000 -0.00009 -0.00009 2.01409 A20 2.16377 0.00000 0.00000 -0.00005 -0.00005 2.16372 A21 2.15606 0.00000 0.00000 0.00001 0.00001 2.15607 A22 2.15433 0.00000 0.00000 -0.00004 -0.00004 2.15428 A23 1.97280 0.00000 0.00000 0.00003 0.00003 1.97283 A24 2.01199 0.00000 0.00000 -0.00003 -0.00003 2.01196 A25 2.11871 0.00000 0.00000 0.00004 0.00004 2.11875 A26 2.15247 0.00000 0.00000 -0.00001 -0.00001 2.15245 A27 2.15402 0.00000 0.00000 0.00002 0.00002 2.15403 A28 2.15840 0.00000 0.00000 0.00001 0.00001 2.15841 A29 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97068 D1 -3.00277 0.00000 0.00000 -0.00040 -0.00040 -3.00317 D2 -0.01780 -0.00002 0.00000 -0.00073 -0.00073 -0.01853 D3 0.00502 -0.00001 0.00000 -0.00036 -0.00036 0.00466 D4 2.98999 -0.00003 0.00000 -0.00069 -0.00069 2.98930 D5 -3.04557 0.00001 0.00000 0.00028 0.00028 -3.04529 D6 0.45388 0.00001 0.00000 0.00017 0.00017 0.45405 D7 -0.03956 0.00000 0.00000 0.00029 0.00029 -0.03927 D8 -2.82331 0.00000 0.00000 0.00019 0.00019 -2.82312 D9 2.91573 -0.00002 0.00000 -0.00033 -0.00033 2.91539 D10 -0.06720 -0.00001 0.00000 0.00004 0.00004 -0.06716 D11 1.15548 -0.00004 0.00000 0.00017 0.00017 1.15565 D12 -1.82745 -0.00002 0.00000 0.00054 0.00054 -1.82691 D13 -0.49690 0.00000 0.00000 -0.00005 -0.00005 -0.49695 D14 2.80335 0.00002 0.00000 0.00033 0.00033 2.80368 D15 -0.90249 -0.00002 0.00000 -0.00019 -0.00019 -0.90268 D16 -3.04053 -0.00001 0.00000 -0.00014 -0.00014 -3.04067 D17 1.19489 0.00000 0.00000 -0.00016 -0.00016 1.19473 D18 -2.60572 -0.00001 0.00000 0.00079 0.00079 -2.60493 D19 0.51822 0.00000 0.00000 0.00063 0.00063 0.51885 D20 0.27579 0.00001 0.00000 0.00107 0.00107 0.27687 D21 -2.88345 0.00002 0.00000 0.00091 0.00091 -2.88254 D22 1.95930 0.00003 0.00000 0.00073 0.00073 1.96003 D23 -1.19994 0.00004 0.00000 0.00057 0.00057 -1.19938 D24 1.86444 0.00000 0.00000 0.00012 0.00012 1.86455 D25 -0.40003 -0.00001 0.00000 0.00041 0.00041 -0.39962 D26 2.73490 0.00000 0.00000 0.00056 0.00056 2.73546 D27 3.08723 -0.00001 0.00000 0.00030 0.00030 3.08753 D28 -0.06102 0.00000 0.00000 0.00045 0.00045 -0.06058 D29 3.11117 0.00000 0.00000 -0.00008 -0.00008 3.11109 D30 -0.02758 0.00001 0.00000 0.00001 0.00001 -0.02757 D31 -0.01119 0.00000 0.00000 0.00010 0.00010 -0.01109 D32 3.13324 0.00000 0.00000 0.00019 0.00019 3.13343 D33 -0.07047 0.00000 0.00000 -0.00077 -0.00077 -0.07124 D34 3.07793 -0.00001 0.00000 -0.00092 -0.00092 3.07701 D35 3.05281 0.00001 0.00000 -0.00094 -0.00094 3.05187 D36 -0.08198 0.00000 0.00000 -0.00109 -0.00109 -0.08307 D37 -0.00577 0.00000 0.00000 -0.00001 -0.00001 -0.00578 D38 -3.13392 -0.00001 0.00000 -0.00015 -0.00015 -3.13407 D39 3.12862 0.00001 0.00000 0.00015 0.00015 3.12876 D40 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-5.229990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4154 -DE/DX = 0.0 ! ! R2 R(1,4) 1.092 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3852 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,7) 1.9593 -DE/DX = 0.0021 ! ! R7 R(2,12) 1.4879 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4673 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4288 -DE/DX = -0.0001 ! ! R11 R(8,10) 2.3184 -DE/DX = 0.0012 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4777 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3401 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4879 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0794 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.1808 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.8689 -DE/DX = 0.0 ! ! A3 A(4,1,10) 120.4993 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.2639 -DE/DX = 0.0 ! ! A5 A(3,2,7) 97.0582 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.8443 -DE/DX = 0.0 ! ! A7 A(6,2,7) 95.5078 -DE/DX = 0.0 ! ! A8 A(6,2,12) 117.1351 -DE/DX = 0.0 ! ! A9 A(7,2,12) 90.5159 -DE/DX = 0.0 ! ! A10 A(1,3,2) 118.158 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.9831 -DE/DX = 0.0 ! ! A12 A(2,3,5) 121.2305 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.1205 -DE/DX = -0.0001 ! ! A14 A(7,8,9) 129.0003 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.0281 -DE/DX = 0.0 ! ! A16 A(1,10,16) 120.41 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.4914 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.6127 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.404 -DE/DX = 0.0 ! ! A20 A(13,12,16) 123.975 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.5329 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.4338 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0331 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.2784 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.3932 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.3272 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.4161 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6673 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9127 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -172.0462 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -1.0197 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 0.2874 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 171.314 -DE/DX = 0.0 ! ! D5 D(3,1,10,11) -174.498 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 26.0053 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -2.2669 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -161.7635 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.0588 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.8504 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 66.2042 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) -104.7051 -DE/DX = 0.0 ! ! D13 D(12,2,3,1) -28.4704 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 160.6204 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -51.7087 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) -174.2094 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 68.462 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -149.2969 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 29.6919 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 15.8017 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -165.2094 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 112.2594 -DE/DX = 0.0 ! ! D23 D(7,2,12,16) -68.7517 -DE/DX = 0.0 ! ! D24 D(2,7,8,9) 106.8244 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -22.9198 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 156.6984 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 176.8855 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -3.4963 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.2572 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.58 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.6414 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5214 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -4.0375 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) 176.3526 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 174.9131 -DE/DX = 0.0 ! ! D36 D(13,12,16,17) -4.6968 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) -0.3303 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.5603 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) 179.2565 -DE/DX = 0.0 ! ! D40 D(12,16,17,19) 0.0265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1112351728,1.9037602059,-1.7314835086|C,0 .1409583939,-0.1560734845,-2.9423296516|C,-0.6979861156,0.7765825635,- 2.3547605521|H,-0.7424727393,2.5801287845,-1.1513781616|H,-1.760102472 3,0.5842867504,-2.239078919|H,-0.2284769006,-1.1359461829,-3.249862395 8|O,0.9933356355,-0.7852481927,-1.2941839053|S,1.5742687566,0.19624733 58,-0.3710995961|O,1.0890559093,0.6320491619,0.9001593459|C,1.26583032 51,2.050870832,-1.7276683862|H,1.7262204377,2.869889673,-1.1717351963| C,1.4617906808,0.270146293,-3.4786459244|C,2.0076583654,-0.3596482591, -4.5280001779|H,2.950384843,-0.0725696897,-4.9725631696|H,1.5489414325 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:30:25 2018.