Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minim um.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 1.10226 -0.68859 -0.00017 C 1.10228 0.73115 -0.00013 C 2.30708 1.43013 -0.00025 C 3.51618 0.71897 -0.00041 C 3.51616 -0.67649 -0.00045 C 2.30704 -1.38762 -0.00033 C -0.24392 -1.32851 -0.00003 C -0.24388 1.3711 0.00003 H 2.31274 2.51864 -0.00022 H 4.45949 1.26406 -0.0005 H 4.45945 -1.22161 -0.00058 H 2.31267 -2.47613 -0.00037 H -0.37866 -1.99807 -0.87503 H -0.37864 2.04065 -0.87495 S -2.21096 -0.02128 0.00028 O -2.94697 -0.02123 -1.24491 O -2.94661 -0.0213 1.24569 H -0.37843 2.04066 0.87504 H -0.37844 -1.99813 0.87495 Add virtual bond connecting atoms S15 and C7 Dist= 4.46D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.55D+00. The following ModRedundant input section has been read: B 8 15 F B 7 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 2.3618 Frozen ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 2.41 Frozen ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4465 estimate D2E/DX2 ! ! R20 R(15,17) 1.4465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1221 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4249 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.453 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1214 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4252 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4534 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4163 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4188 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4621 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.462 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5159 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.416 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4192 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1648 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6245 estimate D2E/DX2 ! ! A20 A(1,7,15) 120.969 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6242 estimate D2E/DX2 ! ! A22 A(13,7,15) 103.4667 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,19) 103.466 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6259 estimate D2E/DX2 ! ! A26 A(2,8,15) 119.2818 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6267 estimate D2E/DX2 ! ! A28 A(14,8,15) 104.4473 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0536 estimate D2E/DX2 ! ! A30 A(15,8,18) 104.4468 estimate D2E/DX2 ! ! A31 A(7,15,8) 68.8992 estimate D2E/DX2 ! ! A32 A(7,15,16) 115.068 estimate D2E/DX2 ! ! A33 A(7,15,17) 115.0677 estimate D2E/DX2 ! ! A34 A(8,15,16) 114.5327 estimate D2E/DX2 ! ! A35 A(8,15,17) 114.5329 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8436 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 122.0086 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.0011 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.0094 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -57.9917 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.9986 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.9903 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9999 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9997 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0003 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.0042 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.002 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.0082 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 57.9957 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9982 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.992 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0001 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -180.0 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0016 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 108.1111 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -108.1083 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -125.8474 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -17.7378 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 126.0427 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 125.8493 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -126.0411 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 17.7394 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0018 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -108.8516 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 108.8476 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 125.5053 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 16.6555 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -125.6453 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -125.5096 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 125.6407 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -16.6602 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102263 -0.688592 -0.000175 2 6 0 1.102280 0.731150 -0.000134 3 6 0 2.307080 1.430131 -0.000250 4 6 0 3.516177 0.718970 -0.000411 5 6 0 3.516156 -0.676493 -0.000454 6 6 0 2.307036 -1.387616 -0.000335 7 6 0 -0.243924 -1.328506 -0.000031 8 6 0 -0.243878 1.371097 0.000033 9 1 0 2.312743 2.518643 -0.000217 10 1 0 4.459492 1.264056 -0.000502 11 1 0 4.459453 -1.221608 -0.000580 12 1 0 2.312666 -2.476127 -0.000369 13 1 0 -0.378661 -1.998066 -0.875027 14 1 0 -0.378640 2.040650 -0.874952 15 16 0 -2.210956 -0.021277 0.000284 16 8 0 -2.946967 -0.021227 -1.244913 17 8 0 -2.946608 -0.021295 1.245694 18 1 0 -0.378434 2.040656 0.875041 19 1 0 -0.378438 -1.998127 0.874954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794326 2.428936 1.395463 0.000000 6 C 1.392879 2.437336 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158809 1.089478 2.157687 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161763 2.889797 4.204909 4.828773 15 S 3.379752 3.397598 4.745443 5.774774 5.764470 16 O 4.288474 4.302551 5.591121 6.623360 6.614378 17 O 4.288452 4.302528 5.591086 6.623319 6.614339 18 H 3.226029 2.161770 2.889786 4.204910 4.828791 19 H 2.161760 3.226028 4.441952 4.828758 4.204868 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757347 2.699603 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415323 5.370614 4.704588 2.486467 0.000000 11 H 2.158809 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619204 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 4.720077 2.361791 2.410000 5.187971 6.793155 16 O 5.569608 3.250407 3.285597 5.971997 7.619458 17 O 5.569577 3.250404 3.285601 5.971963 7.619412 18 H 4.441968 3.483547 1.109979 2.870014 4.977470 19 H 2.889745 1.109993 3.483571 5.330065 5.900324 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900339 5.330037 4.038716 0.000000 15 S 6.777547 5.146789 2.833930 2.893953 0.000000 16 O 7.605546 5.936257 3.262039 3.314289 1.446454 17 O 7.605503 5.936230 3.872909 3.917041 1.446454 18 H 5.900358 5.330074 4.401592 1.749993 2.893943 19 H 4.977422 2.869968 1.749981 4.401578 2.833920 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.917005 3.314293 0.000000 19 H 3.872894 3.262024 4.038783 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 0.985890 -0.703323 -0.000159 2 6 0 0.998728 0.716361 -0.000118 3 6 0 2.209791 1.404434 -0.000234 4 6 0 3.412417 0.682383 -0.000395 5 6 0 3.399794 -0.713023 -0.000438 6 6 0 2.184301 -1.413198 -0.000319 7 6 0 -0.366021 -1.331054 -0.000015 8 6 0 -0.341596 1.368439 0.000049 9 1 0 2.225284 2.492850 -0.000201 10 1 0 4.360616 1.218928 -0.000486 11 1 0 4.338129 -1.266634 -0.000564 12 1 0 2.180101 -2.501715 -0.000353 13 1 0 -0.506799 -1.999370 -0.875011 14 1 0 -0.470306 2.039182 -0.874936 15 16 0 -2.321167 -0.006115 0.000299 16 8 0 -3.057148 0.000581 -1.244898 17 8 0 -3.056789 0.000510 1.245709 18 1 0 -0.470100 2.039186 0.875057 19 1 0 -0.506577 -1.999433 0.874970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272698 0.5089458 0.4646860 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 325.4087001635 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) = 0.784606310498E-01 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.18598 -1.09962 -1.09081 -0.98929 -0.97378 Alpha occ. eigenvalues -- -0.87315 -0.84770 -0.77439 -0.75096 -0.72452 Alpha occ. eigenvalues -- -0.62463 -0.57774 -0.57565 -0.57006 -0.55289 Alpha occ. eigenvalues -- -0.54877 -0.54108 -0.51854 -0.51443 -0.50846 Alpha occ. eigenvalues -- -0.46298 -0.45766 -0.45195 -0.45021 -0.44350 Alpha occ. eigenvalues -- -0.40408 -0.35704 -0.34083 -0.32524 Alpha virt. eigenvalues -- -0.08135 -0.00419 0.00835 0.01150 0.06382 Alpha virt. eigenvalues -- 0.07944 0.09396 0.14127 0.14468 0.17500 Alpha virt. eigenvalues -- 0.17576 0.18015 0.18261 0.19090 0.19238 Alpha virt. eigenvalues -- 0.19712 0.20558 0.21200 0.21922 0.22221 Alpha virt. eigenvalues -- 0.22403 0.22625 0.23107 0.23815 0.23991 Alpha virt. eigenvalues -- 0.24150 0.26128 0.28724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957402 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139798 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.182839 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.512579 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.521963 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847867 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854239 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848646 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843740 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844319 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.186877 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.718355 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.718355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844321 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843741 Mulliken charges: 1 1 C 0.042598 2 C 0.050305 3 C -0.187228 4 C -0.139798 5 C -0.144153 6 C -0.182839 7 C -0.512579 8 C -0.521963 9 H 0.152133 10 H 0.145761 11 H 0.146116 12 H 0.151354 13 H 0.156260 14 H 0.155681 15 S 1.813123 16 O -0.718355 17 O -0.718355 18 H 0.155679 19 H 0.156259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042598 2 C 0.050305 3 C -0.035095 4 C 0.005963 5 C 0.001962 6 C -0.031485 7 C -0.200061 8 C -0.210602 15 S 1.813123 16 O -0.718355 17 O -0.718355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9433 Y= -0.1473 Z= -0.0004 Tot= 2.9470 N-N= 3.254087001635D+02 E-N=-5.796763076821D+02 KE=-3.391231557178D+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 -0.034080505 0.011094448 0.000004554 2 6 -0.034583703 -0.010001923 0.000004199 3 6 -0.000667425 0.001692956 0.000000235 4 6 0.000094400 -0.000338843 0.000000047 5 6 0.000142242 0.000334329 0.000000011 6 6 -0.001075560 -0.001884268 0.000000136 7 6 -0.026528759 -0.026864341 0.000004066 8 6 -0.022297319 0.024632344 0.000002687 9 1 0.000181776 -0.000596873 -0.000000061 10 1 -0.000480876 -0.000231779 0.000000000 11 1 -0.000516643 0.000233246 0.000000041 12 1 0.000233221 0.000590902 0.000000044 13 1 -0.005174556 0.014192219 0.003622667 14 1 -0.006074986 -0.015071957 0.004069371 15 16 0.104915914 0.004499188 -0.000014270 16 8 0.018583758 -0.000700684 0.016532653 17 8 0.018579260 -0.000699722 -0.016538698 18 1 -0.006075092 -0.015071125 -0.004066897 19 1 -0.005175149 0.014191883 -0.003620784 ------------------------------------------------------------------- Cartesian Forces: Max 0.104915914 RMS 0.017981234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071480750 RMS 0.013657234 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00442 0.00985 0.01430 0.01626 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02290 0.03363 0.03908 0.05276 0.05520 Eigenvalues --- 0.05655 0.09544 0.10355 0.10598 0.12278 Eigenvalues --- 0.12441 0.13923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22538 0.23492 0.24179 Eigenvalues --- 0.24677 0.32034 0.32601 0.32601 0.32602 Eigenvalues --- 0.32602 0.33148 0.34873 0.34873 0.34983 Eigenvalues --- 0.34984 0.38937 0.41764 0.44118 0.45685 Eigenvalues --- 0.46126 0.46702 0.97540 0.975411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78360910D-02 EMin= 4.41558363D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.05038359 RMS(Int)= 0.00199851 Iteration 2 RMS(Cart)= 0.00223561 RMS(Int)= 0.00130351 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00130351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130351 Iteration 1 RMS(Cart)= 0.00006298 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 0.01080 0.00000 0.03335 0.03408 2.71700 R2 2.63216 0.00024 0.00000 0.00194 0.00200 2.63416 R3 2.81671 -0.02342 0.00000 -0.04850 -0.04812 2.76859 R4 2.63216 0.00044 0.00000 0.00230 0.00235 2.63451 R5 2.81669 -0.02429 0.00000 -0.05020 -0.04996 2.76673 R6 2.65079 -0.00099 0.00000 -0.00331 -0.00337 2.64741 R7 2.05702 -0.00060 0.00000 -0.00131 -0.00131 2.05571 R8 2.63704 -0.00186 0.00000 -0.00626 -0.00637 2.63068 R9 2.05881 -0.00053 0.00000 -0.00117 -0.00117 2.05764 R10 2.65079 -0.00098 0.00000 -0.00333 -0.00338 2.64741 R11 2.05881 -0.00056 0.00000 -0.00124 -0.00124 2.05757 R12 2.05702 -0.00059 0.00000 -0.00130 -0.00130 2.05572 R13 2.09758 -0.01079 0.00000 -0.02530 -0.02530 2.07229 R14 4.46314 -0.07148 0.00000 0.00000 0.00000 4.46314 R15 2.09758 -0.01079 0.00000 -0.02530 -0.02530 2.07229 R16 2.09756 -0.01156 0.00000 -0.02711 -0.02711 2.07045 R17 4.55424 -0.07103 0.00000 0.00000 0.00000 4.55424 R18 2.09756 -0.01156 0.00000 -0.02711 -0.02711 2.07045 R19 2.73340 -0.02369 0.00000 -0.01994 -0.01994 2.71346 R20 2.73340 -0.02369 0.00000 -0.01995 -0.01995 2.71346 A1 2.09653 -0.00249 0.00000 -0.01110 -0.01129 2.08524 A2 2.01454 0.01528 0.00000 0.07311 0.07397 2.08852 A3 2.17211 -0.01279 0.00000 -0.06201 -0.06268 2.10943 A4 2.09651 -0.00261 0.00000 -0.01158 -0.01171 2.08481 A5 2.01455 0.01466 0.00000 0.07160 0.07232 2.08687 A6 2.17212 -0.01205 0.00000 -0.06002 -0.06061 2.11151 A7 2.08421 0.00203 0.00000 0.01282 0.01297 2.09718 A8 2.10170 -0.00083 0.00000 -0.00559 -0.00567 2.09604 A9 2.09727 -0.00121 0.00000 -0.00723 -0.00731 2.08997 A10 2.10246 0.00051 0.00000 -0.00142 -0.00142 2.10104 A11 2.08595 -0.00030 0.00000 0.00053 0.00053 2.08648 A12 2.09478 -0.00022 0.00000 0.00089 0.00089 2.09567 A13 2.10246 0.00052 0.00000 -0.00144 -0.00143 2.10102 A14 2.09478 -0.00020 0.00000 0.00097 0.00097 2.09575 A15 2.08595 -0.00032 0.00000 0.00047 0.00047 2.08641 A16 2.08420 0.00203 0.00000 0.01271 0.01288 2.09708 A17 2.10171 -0.00077 0.00000 -0.00531 -0.00539 2.09632 A18 2.09727 -0.00126 0.00000 -0.00740 -0.00749 2.08978 A19 1.94822 0.01421 0.00000 0.05509 0.05059 1.99880 A20 2.11131 -0.03539 0.00000 -0.12288 -0.12329 1.98802 A21 1.94821 0.01421 0.00000 0.05509 0.05059 1.99879 A22 1.80583 0.00455 0.00000 -0.01154 -0.01074 1.79510 A23 1.81603 0.00110 0.00000 0.05215 0.04936 1.86540 A24 1.80582 0.00455 0.00000 -0.01153 -0.01074 1.79509 A25 1.94824 0.01463 0.00000 0.05797 0.05318 2.00142 A26 2.08186 -0.03412 0.00000 -0.11843 -0.11904 1.96282 A27 1.94825 0.01463 0.00000 0.05796 0.05318 2.00144 A28 1.82295 0.00318 0.00000 -0.01843 -0.01730 1.80565 A29 1.81608 0.00136 0.00000 0.05343 0.05028 1.86636 A30 1.82294 0.00318 0.00000 -0.01842 -0.01729 1.80565 A31 1.20252 0.03957 0.00000 0.09661 0.09603 1.29855 A32 2.00832 -0.01235 0.00000 -0.02853 -0.02820 1.98012 A33 2.00831 -0.01235 0.00000 -0.02853 -0.02820 1.98011 A34 1.99897 -0.01224 0.00000 -0.02347 -0.02261 1.97636 A35 1.99898 -0.01223 0.00000 -0.02347 -0.02261 1.97636 A36 2.07421 0.01541 0.00000 0.02747 0.02596 2.10017 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.12945 -0.00970 0.00000 -0.06750 -0.06980 2.05965 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -2.12947 0.00970 0.00000 0.06750 0.06980 -2.05967 D12 -1.01215 -0.00970 0.00000 -0.06750 -0.06980 -1.08195 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.01212 0.00970 0.00000 0.06750 0.06980 1.08192 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.12937 0.01013 0.00000 0.07013 0.07269 -2.05668 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.12944 -0.01013 0.00000 -0.07013 -0.07269 2.05675 D22 1.01222 0.01013 0.00000 0.07013 0.07269 1.08491 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.01215 -0.01013 0.00000 -0.07013 -0.07269 -1.08484 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 1.88690 0.00375 0.00000 0.01599 0.01536 1.90225 D39 -1.88685 -0.00375 0.00000 -0.01599 -0.01536 -1.90221 D40 -2.19645 0.00210 0.00000 0.02435 0.02308 -2.17337 D41 -0.30958 0.00585 0.00000 0.04034 0.03844 -0.27115 D42 2.19986 -0.00164 0.00000 0.00836 0.00772 2.20758 D43 2.19649 -0.00210 0.00000 -0.02435 -0.02307 2.17341 D44 -2.19983 0.00164 0.00000 -0.00836 -0.00772 -2.20755 D45 0.30961 -0.00585 0.00000 -0.04033 -0.03843 0.27118 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 -1.89982 -0.00302 0.00000 -0.00760 -0.00711 -1.90693 D48 1.89975 0.00302 0.00000 0.00761 0.00712 1.90686 D49 2.19048 -0.00190 0.00000 -0.02257 -0.02125 2.16923 D50 0.29069 -0.00492 0.00000 -0.03018 -0.02836 0.26233 D51 -2.19292 0.00112 0.00000 -0.01497 -0.01413 -2.20706 D52 -2.19056 0.00190 0.00000 0.02257 0.02125 -2.16931 D53 2.19284 -0.00112 0.00000 0.01497 0.01413 2.20698 D54 -0.29077 0.00492 0.00000 0.03018 0.02836 -0.26241 Item Value Threshold Converged? Maximum Force 0.035912 0.000450 NO RMS Force 0.009620 0.000300 NO Maximum Displacement 0.219942 0.001800 NO RMS Displacement 0.051339 0.001200 NO Predicted change in Energy=-2.111869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056882 -0.696502 -0.000170 2 6 0 1.057630 0.741274 -0.000129 3 6 0 2.271961 1.426096 -0.000246 4 6 0 3.480057 0.716753 -0.000405 5 6 0 3.479108 -0.675340 -0.000448 6 6 0 2.270039 -1.383018 -0.000329 7 6 0 -0.216573 -1.420907 -0.000037 8 6 0 -0.215409 1.464418 0.000031 9 1 0 2.284745 2.513854 -0.000214 10 1 0 4.422713 1.261737 -0.000496 11 1 0 4.420943 -1.221666 -0.000573 12 1 0 2.281526 -2.470797 -0.000363 13 1 0 -0.380638 -2.053179 -0.880866 14 1 0 -0.383544 2.094613 -0.880314 15 16 0 -2.116063 -0.017343 0.000272 16 8 0 -2.830581 -0.022439 -1.245218 17 8 0 -2.830219 -0.022507 1.245969 18 1 0 -0.383330 2.094620 0.880408 19 1 0 -0.380412 -2.053243 0.880790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437776 0.000000 3 C 2.445780 1.394124 0.000000 4 C 2.805186 2.422551 1.400951 0.000000 5 C 2.422319 2.805415 2.423477 1.392094 0.000000 6 C 1.393936 2.445926 2.809115 2.423465 1.400948 7 C 1.465077 2.509705 3.781300 4.270207 3.770136 8 C 2.507647 1.464092 2.487665 3.770340 4.269428 9 H 3.437155 2.155888 1.087833 2.158319 3.405505 10 H 3.894036 3.405094 2.157022 1.088856 2.154683 11 H 3.404806 3.894228 3.410098 2.154701 1.088818 12 H 2.155893 3.437342 3.896905 3.405429 2.158209 13 H 2.163946 3.263936 4.462862 4.832463 4.191804 14 H 3.261870 2.164078 2.876306 4.195252 4.833930 15 S 3.244817 3.263100 4.619337 5.644064 5.633729 16 O 4.137254 4.153515 5.448316 6.474574 6.464357 17 O 4.137232 4.153491 5.448279 6.474530 6.464315 18 H 3.261900 2.164084 2.876290 4.195248 4.833944 19 H 2.163943 3.263940 4.462859 4.832453 4.191788 6 7 8 9 10 6 C 0.000000 7 C 2.486901 0.000000 8 C 3.779596 2.885325 0.000000 9 H 3.896900 4.662503 2.711473 0.000000 10 H 3.410093 5.359063 4.642548 2.477640 0.000000 11 H 2.156947 4.641794 5.358246 4.303191 2.483404 12 H 1.087839 2.709754 4.660536 4.984652 4.303079 13 H 2.872377 1.096606 3.629982 5.360747 5.902195 14 H 4.462039 3.627899 1.095637 2.840793 4.956597 15 S 4.593796 2.361791 2.410000 5.076817 6.662705 16 O 5.423768 3.215467 3.255843 5.843747 7.470523 17 O 5.423734 3.215463 3.255847 5.843711 7.470474 18 H 4.462067 3.627937 1.095636 2.840753 4.956585 19 H 2.872362 1.096607 3.630000 5.360747 5.902183 11 12 13 14 15 11 H 0.000000 12 H 2.477384 0.000000 13 H 4.951920 2.834927 0.000000 14 H 5.903790 5.359092 4.147793 0.000000 15 S 6.647018 5.035695 2.816511 2.870089 0.000000 16 O 7.454656 5.803254 3.202949 3.256233 1.435899 17 O 7.454610 5.803224 3.827206 3.871627 1.435900 18 H 5.903806 5.359128 4.506255 1.760722 2.870085 19 H 4.951901 2.834906 1.761656 4.506241 2.816503 16 17 18 19 16 O 0.000000 17 O 2.491187 0.000000 18 H 3.871597 3.256245 0.000000 19 H 3.827193 3.202937 4.147864 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 0.915778 -0.711440 -0.000151 2 6 0 0.929842 0.726267 -0.000110 3 6 0 2.150463 1.399814 -0.000227 4 6 0 3.351938 0.679313 -0.000386 5 6 0 3.338097 -0.712712 -0.000429 6 6 0 2.122526 -1.409162 -0.000310 7 6 0 -0.364331 -1.424021 -0.000018 8 6 0 -0.336445 1.461170 0.000050 9 1 0 2.173320 2.487407 -0.000195 10 1 0 4.299600 1.215544 -0.000477 11 1 0 4.274831 -1.267737 -0.000554 12 1 0 2.123938 -2.497000 -0.000344 13 1 0 -0.534245 -2.054746 -0.880847 14 1 0 -0.498736 2.092895 -0.880295 15 16 0 -2.250741 -0.002925 0.000291 16 8 0 -2.965275 -0.001403 -1.245199 17 8 0 -2.964914 -0.001475 1.245988 18 1 0 -0.498523 2.092900 0.880427 19 1 0 -0.534019 -2.054812 0.880809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4407424 0.5352364 0.4832652 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 327.0965477500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000131 Ang= 0.01 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) = 0.538846143209E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0016 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 -0.017546700 0.020116682 0.000002758 2 6 -0.017566081 -0.019771927 0.000001762 3 6 0.000786051 0.000152429 0.000000048 4 6 0.001602035 0.000350003 -0.000000118 5 6 0.001653703 -0.000350826 -0.000000185 6 6 0.000728883 -0.000275655 0.000000040 7 6 -0.043465777 0.003850649 0.000006862 8 6 -0.040122250 -0.005065890 0.000004821 9 1 0.000044303 0.000338112 -0.000000013 10 1 0.000011687 0.000101073 -0.000000034 11 1 0.000010845 -0.000098606 -0.000000032 12 1 0.000077404 -0.000346189 0.000000017 13 1 -0.003619240 0.009088840 0.000817610 14 1 -0.004322913 -0.009671004 0.000848088 15 16 0.105830798 0.002746196 -0.000014802 16 8 0.011920536 -0.000291106 0.008327347 17 8 0.011918253 -0.000290566 -0.008331237 18 1 -0.004322419 -0.009670594 -0.000846507 19 1 -0.003619119 0.009088379 -0.000816428 ------------------------------------------------------------------- Cartesian Forces: Max 0.105830798 RMS 0.017273873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072057091 RMS 0.011089050 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.11D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1038D+00 Trust test= 1.16D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01061 0.01415 0.01639 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02621 0.04157 0.04615 0.05091 0.05903 Eigenvalues --- 0.05918 0.08414 0.08816 0.09287 0.11457 Eigenvalues --- 0.12072 0.13029 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.17446 0.22000 0.22831 0.24206 Eigenvalues --- 0.24682 0.32230 0.32304 0.32601 0.32602 Eigenvalues --- 0.32602 0.33471 0.34873 0.34876 0.34984 Eigenvalues --- 0.34996 0.40445 0.41745 0.44446 0.45882 Eigenvalues --- 0.46120 0.47054 0.95778 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50387601D-03 EMin= 4.40794693D-03 Quartic linear search produced a step of 1.21556. Iteration 1 RMS(Cart)= 0.06298809 RMS(Int)= 0.00588628 Iteration 2 RMS(Cart)= 0.00460001 RMS(Int)= 0.00498516 Iteration 3 RMS(Cart)= 0.00002094 RMS(Int)= 0.00498513 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00498513 Iteration 1 RMS(Cart)= 0.00019823 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71700 -0.00779 0.04142 -0.05655 -0.01302 2.70398 R2 2.63416 0.00310 0.00243 0.01430 0.01687 2.65103 R3 2.76859 -0.00783 -0.05849 0.03178 -0.02542 2.74317 R4 2.63451 0.00302 0.00286 0.01345 0.01642 2.65093 R5 2.76673 -0.00825 -0.06073 0.03257 -0.02733 2.73940 R6 2.64741 0.00073 -0.00410 0.00550 0.00125 2.64867 R7 2.05571 0.00034 -0.00159 0.00397 0.00238 2.05808 R8 2.63068 -0.00086 -0.00774 -0.00048 -0.00849 2.62219 R9 2.05764 0.00006 -0.00143 0.00205 0.00062 2.05826 R10 2.64741 0.00077 -0.00411 0.00568 0.00146 2.64887 R11 2.05757 0.00006 -0.00151 0.00214 0.00062 2.05819 R12 2.05572 0.00035 -0.00158 0.00400 0.00243 2.05814 R13 2.07229 -0.00536 -0.03075 0.00044 -0.03031 2.04198 R14 4.46314 -0.07206 0.00000 0.00000 0.00000 4.46314 R15 2.07229 -0.00536 -0.03075 0.00044 -0.03031 2.04198 R16 2.07045 -0.00558 -0.03295 0.00153 -0.03142 2.03903 R17 4.55424 -0.07178 0.00000 0.00000 0.00000 4.55424 R18 2.07045 -0.00558 -0.03295 0.00153 -0.03142 2.03903 R19 2.71346 -0.01315 -0.02424 -0.00265 -0.02689 2.68656 R20 2.71346 -0.01315 -0.02424 -0.00265 -0.02690 2.68656 A1 2.08524 -0.00050 -0.01372 -0.00307 -0.01730 2.06794 A2 2.08852 0.00510 0.08992 0.00951 0.10171 2.19023 A3 2.10943 -0.00460 -0.07620 -0.00644 -0.08441 2.02502 A4 2.08481 -0.00044 -0.01423 -0.00247 -0.01699 2.06782 A5 2.08687 0.00474 0.08791 0.01004 0.09974 2.18661 A6 2.11151 -0.00430 -0.07368 -0.00757 -0.08275 2.02875 A7 2.09718 0.00197 0.01577 0.01605 0.03220 2.12937 A8 2.09604 -0.00094 -0.00689 -0.00874 -0.01581 2.08023 A9 2.08997 -0.00103 -0.00888 -0.00731 -0.01638 2.07359 A10 2.10104 -0.00149 -0.00173 -0.01325 -0.01500 2.08604 A11 2.08648 0.00066 0.00065 0.00577 0.00643 2.09292 A12 2.09567 0.00083 0.00108 0.00747 0.00856 2.10423 A13 2.10102 -0.00150 -0.00174 -0.01336 -0.01509 2.08593 A14 2.09575 0.00083 0.00118 0.00739 0.00856 2.10431 A15 2.08641 0.00067 0.00057 0.00597 0.00653 2.09295 A16 2.09708 0.00197 0.01566 0.01609 0.03219 2.12927 A17 2.09632 -0.00091 -0.00656 -0.00865 -0.01542 2.08089 A18 2.08978 -0.00106 -0.00910 -0.00744 -0.01676 2.07302 A19 1.99880 0.00681 0.06149 0.00698 0.04876 2.04756 A20 1.98802 -0.01841 -0.14986 -0.01270 -0.16376 1.82426 A21 1.99879 0.00681 0.06149 0.00698 0.04876 2.04755 A22 1.79510 0.00149 -0.01305 -0.03188 -0.04250 1.75260 A23 1.86540 0.00137 0.06001 0.05839 0.10819 1.97359 A24 1.79509 0.00149 -0.01305 -0.03188 -0.04249 1.75260 A25 2.00142 0.00711 0.06465 0.00990 0.05279 2.05421 A26 1.96282 -0.01787 -0.14470 -0.01306 -0.15935 1.80347 A27 2.00144 0.00711 0.06465 0.00989 0.05278 2.05422 A28 1.80565 0.00066 -0.02103 -0.03766 -0.05495 1.75070 A29 1.86636 0.00156 0.06111 0.06176 0.11051 1.97686 A30 1.80565 0.00066 -0.02102 -0.03766 -0.05495 1.75070 A31 1.29855 0.02643 0.11674 0.00621 0.12166 1.42021 A32 1.98012 -0.00848 -0.03428 -0.01575 -0.04848 1.93163 A33 1.98011 -0.00848 -0.03428 -0.01574 -0.04848 1.93163 A34 1.97636 -0.00828 -0.02749 -0.01396 -0.03829 1.93807 A35 1.97636 -0.00828 -0.02748 -0.01396 -0.03829 1.93808 A36 2.10017 0.01077 0.03155 0.03678 0.06379 2.16396 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.05965 -0.00680 -0.08485 -0.04670 -0.13770 1.92195 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -2.05967 0.00680 0.08484 0.04667 0.13767 -1.92200 D12 -1.08195 -0.00680 -0.08485 -0.04670 -0.13770 -1.21965 D13 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D14 1.08192 0.00680 0.08484 0.04667 0.13767 1.21959 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.05668 0.00728 0.08836 0.05193 0.14741 -1.90927 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D21 2.05675 -0.00728 -0.08836 -0.05193 -0.14740 1.90935 D22 1.08491 0.00728 0.08836 0.05194 0.14741 1.23232 D23 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D24 -1.08484 -0.00728 -0.08836 -0.05192 -0.14740 -1.23224 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D38 1.90225 0.00172 0.01867 -0.01079 0.00585 1.90811 D39 -1.90221 -0.00172 -0.01867 0.01081 -0.00584 -1.90805 D40 -2.17337 0.00123 0.02805 0.02091 0.04447 -2.12891 D41 -0.27115 0.00295 0.04672 0.01011 0.05032 -0.22083 D42 2.20758 -0.00048 0.00938 0.03171 0.03862 2.24620 D43 2.17341 -0.00123 -0.02805 -0.02089 -0.04444 2.12897 D44 -2.20755 0.00048 -0.00938 -0.03169 -0.03859 -2.24614 D45 0.27118 -0.00295 -0.04672 -0.01009 -0.05029 0.22089 D46 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D47 -1.90693 -0.00134 -0.00865 0.01303 0.00589 -1.90104 D48 1.90686 0.00134 0.00865 -0.01304 -0.00590 1.90096 D49 2.16923 -0.00108 -0.02583 -0.02034 -0.04151 2.12772 D50 0.26233 -0.00242 -0.03447 -0.00730 -0.03561 0.22672 D51 -2.20706 0.00026 -0.01718 -0.03338 -0.04741 -2.25447 D52 -2.16931 0.00108 0.02583 0.02034 0.04151 -2.12780 D53 2.20698 -0.00026 0.01718 0.03337 0.04741 2.25439 D54 -0.26241 0.00242 0.03448 0.00730 0.03561 -0.22680 Item Value Threshold Converged? Maximum Force 0.018767 0.000450 NO RMS Force 0.005031 0.000300 NO Maximum Displacement 0.316289 0.001800 NO RMS Displacement 0.064210 0.001200 NO Predicted change in Energy=-1.258476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994757 -0.691351 -0.000165 2 6 0 0.997234 0.739530 -0.000127 3 6 0 2.231472 1.406270 -0.000242 4 6 0 3.449953 0.713576 -0.000398 5 6 0 3.447618 -0.674025 -0.000438 6 6 0 2.226643 -1.362531 -0.000321 7 6 0 -0.188623 -1.532082 -0.000049 8 6 0 -0.184651 1.578919 0.000022 9 1 0 2.246870 2.495252 -0.000212 10 1 0 4.388744 1.265839 -0.000486 11 1 0 4.384469 -1.229502 -0.000560 12 1 0 2.238869 -2.451586 -0.000353 13 1 0 -0.401707 -2.088468 -0.901522 14 1 0 -0.409961 2.127983 -0.901103 15 16 0 -1.995584 -0.011244 0.000262 16 8 0 -2.663228 -0.024766 -1.254810 17 8 0 -2.662847 -0.024833 1.255537 18 1 0 -0.409726 2.127997 0.901196 19 1 0 -0.401467 -2.088553 0.901430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430883 0.000000 3 C 2.435052 1.402814 0.000000 4 C 2.828747 2.452857 1.401613 0.000000 5 C 2.452922 2.828873 2.409697 1.387604 0.000000 6 C 1.402864 2.435182 2.768805 2.409711 1.401720 7 C 1.451625 2.562513 3.806674 4.275770 3.736108 8 C 2.558345 1.449629 2.422284 3.736196 4.274241 9 H 3.423773 2.155029 1.089091 2.149832 3.389117 10 H 3.917875 3.432105 2.161838 1.089185 2.156106 11 H 3.432164 3.917965 3.403335 2.156124 1.089149 12 H 2.155514 3.424161 3.857862 3.388949 2.149603 13 H 2.171288 3.281329 4.467564 4.847552 4.198797 14 H 3.276212 2.172499 2.882635 4.208414 4.852149 15 S 3.066706 3.085550 4.458402 5.493563 5.483404 16 O 3.924197 3.944282 5.251656 6.284081 6.271955 17 O 3.924168 3.944253 5.251608 6.284022 6.271897 18 H 3.276240 2.172501 2.882605 4.208394 4.852152 19 H 2.171287 3.281344 4.467568 4.847541 4.198775 6 7 8 9 10 6 C 0.000000 7 C 2.421210 0.000000 8 C 3.803481 3.111003 0.000000 9 H 3.857836 4.706489 2.598453 0.000000 10 H 3.403383 5.364760 4.584099 2.469632 0.000000 11 H 2.161922 4.583091 5.363216 4.294545 2.495345 12 H 1.089123 2.595805 4.703022 4.946844 4.294323 13 H 2.871824 1.080567 3.782806 5.370084 5.917065 14 H 4.466181 3.775839 1.079009 2.829353 4.958021 15 S 4.433191 2.361791 2.410000 4.927569 6.510806 16 O 5.222471 3.157547 3.207765 5.659820 7.278001 17 O 5.222425 3.157543 3.207771 5.659774 7.277937 18 H 4.466203 3.775885 1.079009 2.829296 4.957990 19 H 2.871799 1.080568 3.782842 5.370094 5.917054 11 12 13 14 15 11 H 0.000000 12 H 2.469228 0.000000 13 H 4.945405 2.813645 0.000000 14 H 5.922013 5.366572 4.216459 0.000000 15 S 6.495324 4.887316 2.769209 2.811219 0.000000 16 O 7.259102 5.611922 3.081908 3.136343 1.421667 17 O 7.259040 5.611880 3.744896 3.789618 1.421667 18 H 5.922016 5.366603 4.585677 1.802299 2.811224 19 H 4.945376 2.813606 1.802952 4.585670 2.769209 16 17 18 19 16 O 0.000000 17 O 2.510347 0.000000 18 H 3.789594 3.136365 0.000000 19 H 3.744883 3.081909 4.216558 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 0.818230 -0.706598 -0.000143 2 6 0 0.834354 0.724195 -0.000105 3 6 0 2.074896 1.379131 -0.000220 4 6 0 3.286715 0.674847 -0.000376 5 6 0 3.271144 -0.712669 -0.000417 6 6 0 2.043658 -1.389498 -0.000299 7 6 0 -0.373115 -1.536003 -0.000027 8 6 0 -0.339470 1.574818 0.000044 9 1 0 2.100680 2.467917 -0.000191 10 1 0 4.230731 1.218131 -0.000465 11 1 0 4.202655 -1.277056 -0.000538 12 1 0 2.045495 -2.478619 -0.000331 13 1 0 -0.591496 -2.090331 -0.901501 14 1 0 -0.559532 2.126006 -0.901081 15 16 0 -2.165488 0.002001 0.000284 16 8 0 -2.833231 -0.005152 -1.254789 17 8 0 -2.832850 -0.005223 1.255558 18 1 0 -0.559298 2.126018 0.901218 19 1 0 -0.591258 -2.090418 0.901451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3509135 0.5711506 0.5092145 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 329.5187795558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000182 Ang= 0.02 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) = 0.403154950362E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0012 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 0.002370207 0.009968480 0.000000014 2 6 0.002331760 -0.010595153 -0.000000634 3 6 0.005494881 -0.000096310 -0.000000401 4 6 -0.002761018 0.005839493 0.000000477 5 6 -0.002871016 -0.005853194 0.000000153 6 6 0.005642943 0.000247117 -0.000000314 7 6 -0.057595994 0.039855742 0.000009482 8 6 -0.055960780 -0.039909632 0.000007272 9 1 -0.000022466 0.000719045 0.000000015 10 1 -0.000473664 0.000110155 0.000000046 11 1 -0.000467712 -0.000109918 0.000000034 12 1 -0.000037734 -0.000694121 -0.000000008 13 1 -0.000951594 0.001080172 -0.001007074 14 1 -0.001226721 -0.001304758 -0.001224536 15 16 0.105428730 0.000420458 -0.000015883 16 8 0.001638201 0.000273559 -0.002098642 17 8 0.001638762 0.000273566 0.002098114 18 1 -0.001225942 -0.001304428 0.001224793 19 1 -0.000950842 0.001079727 0.001007093 ------------------------------------------------------------------- Cartesian Forces: Max 0.105428730 RMS 0.019260883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068210150 RMS 0.009521101 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.36D-02 DEPred=-1.26D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-01 DXNew= 8.4853D-01 1.7851D+00 Trust test= 1.08D+00 RLast= 5.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01153 0.01391 0.01661 0.02081 Eigenvalues --- 0.02098 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03180 0.04502 0.05553 0.05588 0.06030 Eigenvalues --- 0.06324 0.06953 0.07898 0.08106 0.10717 Eigenvalues --- 0.11387 0.11849 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.17183 0.22000 0.22794 0.24266 Eigenvalues --- 0.24707 0.32352 0.32473 0.32601 0.32602 Eigenvalues --- 0.32602 0.33893 0.34873 0.34877 0.34984 Eigenvalues --- 0.35009 0.40750 0.41616 0.44610 0.46051 Eigenvalues --- 0.46115 0.47170 0.96032 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.64170478D-04 EMin= 4.41939407D-03 Quartic linear search produced a step of 0.08401. Iteration 1 RMS(Cart)= 0.00944207 RMS(Int)= 0.00038133 Iteration 2 RMS(Cart)= 0.00010254 RMS(Int)= 0.00036822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036822 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70398 -0.01021 -0.00109 -0.00869 -0.00968 2.69430 R2 2.65103 0.00251 0.00142 0.00598 0.00740 2.65843 R3 2.74317 0.00306 -0.00214 0.01945 0.01738 2.76055 R4 2.65093 0.00250 0.00138 0.00602 0.00740 2.65834 R5 2.73940 0.00326 -0.00230 0.02041 0.01815 2.75755 R6 2.64867 -0.00312 0.00011 -0.00859 -0.00849 2.64018 R7 2.05808 0.00072 0.00020 0.00208 0.00228 2.06036 R8 2.62219 0.00539 -0.00071 0.01092 0.01019 2.63238 R9 2.05826 -0.00035 0.00005 -0.00116 -0.00111 2.05715 R10 2.64887 -0.00316 0.00012 -0.00872 -0.00861 2.64026 R11 2.05819 -0.00035 0.00005 -0.00114 -0.00109 2.05710 R12 2.05814 0.00069 0.00020 0.00200 0.00220 2.06035 R13 2.04198 0.00047 -0.00255 0.00219 -0.00036 2.04162 R14 4.46314 -0.06821 0.00000 0.00000 0.00000 4.46314 R15 2.04198 0.00047 -0.00255 0.00219 -0.00036 2.04162 R16 2.03903 0.00061 -0.00264 0.00266 0.00002 2.03905 R17 4.55424 -0.06800 0.00000 0.00000 0.00000 4.55424 R18 2.03903 0.00061 -0.00264 0.00266 0.00002 2.03905 R19 2.68656 0.00108 -0.00226 0.00185 -0.00041 2.68615 R20 2.68656 0.00108 -0.00226 0.00185 -0.00041 2.68615 A1 2.06794 0.00196 -0.00145 0.00197 0.00049 2.06843 A2 2.19023 -0.00720 0.00855 -0.00212 0.00655 2.19678 A3 2.02502 0.00524 -0.00709 0.00015 -0.00704 2.01798 A4 2.06782 0.00210 -0.00143 0.00234 0.00089 2.06871 A5 2.18661 -0.00705 0.00838 -0.00095 0.00753 2.19414 A6 2.02875 0.00496 -0.00695 -0.00138 -0.00842 2.02033 A7 2.12937 -0.00191 0.00270 -0.00325 -0.00053 2.12885 A8 2.08023 0.00092 -0.00133 0.00141 0.00007 2.08030 A9 2.07359 0.00099 -0.00138 0.00184 0.00045 2.07404 A10 2.08604 -0.00017 -0.00126 0.00094 -0.00032 2.08572 A11 2.09292 -0.00026 0.00054 -0.00276 -0.00221 2.09070 A12 2.10423 0.00043 0.00072 0.00182 0.00254 2.10677 A13 2.08593 -0.00012 -0.00127 0.00109 -0.00018 2.08575 A14 2.10431 0.00040 0.00072 0.00173 0.00245 2.10676 A15 2.09295 -0.00028 0.00055 -0.00282 -0.00227 2.09067 A16 2.12927 -0.00185 0.00270 -0.00308 -0.00036 2.12891 A17 2.08089 0.00088 -0.00130 0.00123 -0.00008 2.08081 A18 2.07302 0.00097 -0.00141 0.00186 0.00044 2.07346 A19 2.04756 0.00029 0.00410 0.00207 0.00472 2.05227 A20 1.82426 -0.00016 -0.01376 0.00082 -0.01307 1.81119 A21 2.04755 0.00029 0.00410 0.00207 0.00472 2.05227 A22 1.75260 -0.00082 -0.00357 -0.01129 -0.01480 1.73779 A23 1.97359 0.00063 0.00909 0.01035 0.01861 1.99219 A24 1.75260 -0.00082 -0.00357 -0.01129 -0.01480 1.73780 A25 2.05421 0.00038 0.00443 0.00307 0.00579 2.06001 A26 1.80347 -0.00032 -0.01339 0.00006 -0.01346 1.79000 A27 2.05422 0.00038 0.00443 0.00307 0.00579 2.06001 A28 1.75070 -0.00099 -0.00462 -0.01450 -0.01899 1.73171 A29 1.97686 0.00072 0.00928 0.01240 0.02053 1.99740 A30 1.75070 -0.00099 -0.00462 -0.01450 -0.01898 1.73172 A31 1.42021 0.01474 0.01022 0.00220 0.01246 1.43267 A32 1.93163 -0.00403 -0.00407 -0.00377 -0.00772 1.92392 A33 1.93163 -0.00403 -0.00407 -0.00376 -0.00771 1.92392 A34 1.93807 -0.00416 -0.00322 -0.00787 -0.01090 1.92717 A35 1.93808 -0.00416 -0.00322 -0.00787 -0.01090 1.92717 A36 2.16396 0.00470 0.00536 0.01529 0.02040 2.18436 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.92195 -0.00097 -0.01157 -0.01228 -0.02422 1.89772 D10 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -1.92200 0.00097 0.01157 0.01224 0.02418 -1.89781 D12 -1.21965 -0.00097 -0.01157 -0.01228 -0.02422 -1.24388 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 1.21959 0.00097 0.01157 0.01224 0.02418 1.24377 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.90927 0.00123 0.01238 0.01619 0.02904 -1.88023 D20 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D21 1.90935 -0.00123 -0.01238 -0.01616 -0.02901 1.88034 D22 1.23232 0.00124 0.01238 0.01619 0.02904 1.26137 D23 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D24 -1.23224 -0.00123 -0.01238 -0.01616 -0.02901 -1.26125 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D38 1.90811 0.00078 0.00049 -0.00752 -0.00714 1.90097 D39 -1.90805 -0.00078 -0.00049 0.00756 0.00718 -1.90087 D40 -2.12891 0.00009 0.00374 0.00217 0.00562 -2.12328 D41 -0.22083 0.00087 0.00423 -0.00537 -0.00154 -0.22237 D42 2.24620 -0.00068 0.00324 0.00971 0.01278 2.25898 D43 2.12897 -0.00009 -0.00373 -0.00214 -0.00559 2.12338 D44 -2.24614 0.00068 -0.00324 -0.00968 -0.01275 -2.25889 D45 0.22089 -0.00087 -0.00423 0.00540 0.00157 0.22246 D46 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D47 -1.90104 -0.00102 0.00050 0.00302 0.00360 -1.89743 D48 1.90096 0.00102 -0.00050 -0.00305 -0.00363 1.89733 D49 2.12772 -0.00009 -0.00349 -0.00234 -0.00554 2.12218 D50 0.22672 -0.00111 -0.00299 0.00070 -0.00192 0.22480 D51 -2.25447 0.00093 -0.00398 -0.00536 -0.00916 -2.26362 D52 -2.12780 0.00009 0.00349 0.00231 0.00551 -2.12229 D53 2.25439 -0.00093 0.00398 0.00534 0.00913 2.26352 D54 -0.22680 0.00111 0.00299 -0.00072 0.00189 -0.22491 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.041117 0.001800 NO RMS Displacement 0.009414 0.001200 NO Predicted change in Energy=-4.515966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995670 -0.689428 -0.000171 2 6 0 0.997970 0.736330 -0.000134 3 6 0 2.234979 1.406183 -0.000242 4 6 0 3.449888 0.716296 -0.000390 5 6 0 3.447764 -0.676698 -0.000429 6 6 0 2.230744 -1.362945 -0.000318 7 6 0 -0.189542 -1.543404 -0.000063 8 6 0 -0.185452 1.590074 0.000010 9 1 0 2.249372 2.496385 -0.000213 10 1 0 4.386682 1.270791 -0.000473 11 1 0 4.382844 -1.234026 -0.000544 12 1 0 2.242487 -2.453170 -0.000348 13 1 0 -0.415798 -2.085342 -0.906886 14 1 0 -0.427077 2.121980 -0.907172 15 16 0 -1.986725 -0.011024 0.000276 16 8 0 -2.641508 -0.021036 -1.261341 17 8 0 -2.641088 -0.021103 1.262109 18 1 0 -0.426828 2.122015 0.907237 19 1 0 -0.415547 -2.085455 0.906755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425760 0.000000 3 C 2.434640 1.406732 0.000000 4 C 2.828294 2.452000 1.397121 0.000000 5 C 2.452128 2.828098 2.410237 1.392995 0.000000 6 C 1.406782 2.434479 2.769131 2.410301 1.397166 7 C 1.460822 2.570481 3.818163 4.283888 3.739141 8 C 2.567329 1.459234 2.427406 3.738875 4.282349 9 H 3.423620 2.159583 1.090297 2.147081 3.391843 10 H 3.916813 3.430601 2.155959 1.088599 2.162008 11 H 3.430676 3.916590 3.403532 2.161981 1.088572 12 H 2.159940 3.423702 3.859361 3.391656 2.146753 13 H 2.182418 3.283713 4.476536 4.859469 4.211064 14 H 3.278852 2.184834 2.901969 4.222447 4.865097 15 S 3.058580 3.076840 4.453230 5.485048 5.475107 16 O 3.907219 3.925563 5.235212 6.264085 6.252922 17 O 3.907175 3.925520 5.235142 6.263997 6.252834 18 H 3.278887 2.184833 2.901922 4.222412 4.865092 19 H 2.182416 3.283740 4.476547 4.859456 4.211028 6 7 8 9 10 6 C 0.000000 7 C 2.427004 0.000000 8 C 3.815537 3.133481 0.000000 9 H 3.859374 4.718919 2.598031 0.000000 10 H 3.403620 5.372292 4.583269 2.463773 0.000000 11 H 2.155957 4.582840 5.370742 4.297402 2.504820 12 H 1.090289 2.596621 4.716218 4.949560 4.297146 13 H 2.889275 1.080378 3.792651 5.377491 5.928662 14 H 4.475611 3.783426 1.079021 2.850637 4.971811 15 S 4.428853 2.361791 2.410000 4.922562 6.501029 16 O 5.208622 3.149693 3.196700 5.643452 7.256312 17 O 5.208552 3.149692 3.196707 5.643386 7.256216 18 H 4.475633 3.783490 1.079021 2.850556 4.971761 19 H 2.889232 1.080378 3.792709 5.377512 5.928647 11 12 13 14 15 11 H 0.000000 12 H 2.463217 0.000000 13 H 4.957133 2.832595 0.000000 14 H 5.934651 5.374095 4.207337 0.000000 15 S 6.485919 4.883679 2.755639 2.793863 0.000000 16 O 7.238955 5.599892 3.056269 3.101880 1.421449 17 O 7.238860 5.599827 3.730621 3.768346 1.421449 18 H 5.934646 5.374130 4.581814 1.814409 2.793871 19 H 4.957084 2.832526 1.813641 4.581809 2.755643 16 17 18 19 16 O 0.000000 17 O 2.523449 0.000000 18 H 3.768316 3.101908 0.000000 19 H 3.730599 3.056282 4.207485 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 0.814154 -0.704694 -0.000154 2 6 0 0.829246 0.720986 -0.000117 3 6 0 2.072215 1.379714 -0.000225 4 6 0 3.280885 0.678955 -0.000372 5 6 0 3.266264 -0.713963 -0.000411 6 6 0 2.043137 -1.389264 -0.000301 7 6 0 -0.378671 -1.548003 -0.000046 8 6 0 -0.346469 1.585313 0.000027 9 1 0 2.096388 2.469743 -0.000196 10 1 0 4.222617 1.225023 -0.000456 11 1 0 4.196306 -1.279658 -0.000527 12 1 0 2.045098 -2.479551 -0.000331 13 1 0 -0.609781 -2.087889 -0.906869 14 1 0 -0.583312 2.119365 -0.907155 15 16 0 -2.162034 0.000439 0.000293 16 8 0 -2.816881 -0.003697 -1.261323 17 8 0 -2.816462 -0.003768 1.262126 18 1 0 -0.583063 2.119398 0.907254 19 1 0 -0.609531 -2.088004 0.906772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3358830 0.5737275 0.5111350 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 329.5616004417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000145 Ang= 0.02 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) = 0.398070834987E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0012 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 -0.001765728 0.003749759 0.000000129 2 6 -0.001989706 -0.003805036 -0.000000138 3 6 0.002739726 0.000327324 0.000000103 4 6 -0.001534734 0.002398146 0.000000246 5 6 -0.001577188 -0.002390357 0.000000098 6 6 0.002782026 -0.000247095 0.000000120 7 6 -0.053475856 0.046411248 0.000009946 8 6 -0.052018221 -0.047074570 0.000007552 9 1 -0.000422722 0.000151214 0.000000024 10 1 0.000111548 -0.000365322 -0.000000054 11 1 0.000121093 0.000360584 -0.000000020 12 1 -0.000433197 -0.000147650 0.000000047 13 1 0.000318075 0.000538212 -0.000135164 14 1 0.000272000 -0.000688448 -0.000169675 15 16 0.105536572 0.000771152 -0.000017397 16 8 0.000372333 0.000080545 -0.001409617 17 8 0.000372742 0.000080569 0.001409408 18 1 0.000272573 -0.000687799 0.000169493 19 1 0.000318663 0.000537524 0.000134897 ------------------------------------------------------------------- Cartesian Forces: Max 0.105536572 RMS 0.019262006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067537324 RMS 0.009350332 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.08D-04 DEPred=-4.52D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1653D-01 Trust test= 1.13D+00 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01161 0.01389 0.01663 0.02081 Eigenvalues --- 0.02099 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03251 0.03761 0.05671 0.05731 0.05925 Eigenvalues --- 0.06316 0.06821 0.07906 0.08428 0.10563 Eigenvalues --- 0.10682 0.11765 0.15977 0.16000 0.16000 Eigenvalues --- 0.16183 0.17341 0.22000 0.22561 0.24281 Eigenvalues --- 0.24710 0.32328 0.32494 0.32601 0.32602 Eigenvalues --- 0.32602 0.34826 0.34873 0.34951 0.34984 Eigenvalues --- 0.37798 0.41617 0.41688 0.42566 0.45976 Eigenvalues --- 0.46116 0.46543 0.95810 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55699179D-04 EMin= 4.41528880D-03 Quartic linear search produced a step of 0.14003. Iteration 1 RMS(Cart)= 0.00420584 RMS(Int)= 0.00001978 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69430 -0.00996 -0.00136 -0.01052 -0.01188 2.68242 R2 2.65843 0.00087 0.00104 0.00317 0.00420 2.66263 R3 2.76055 -0.00440 0.00243 -0.00461 -0.00218 2.75838 R4 2.65834 0.00088 0.00104 0.00322 0.00425 2.66259 R5 2.75755 -0.00465 0.00254 -0.00530 -0.00276 2.75480 R6 2.64018 -0.00113 -0.00119 -0.00406 -0.00525 2.63493 R7 2.06036 0.00015 0.00032 0.00053 0.00085 2.06121 R8 2.63238 0.00227 0.00143 0.00413 0.00555 2.63793 R9 2.05715 -0.00009 -0.00015 -0.00035 -0.00050 2.05665 R10 2.64026 -0.00113 -0.00121 -0.00408 -0.00529 2.63498 R11 2.05710 -0.00008 -0.00015 -0.00032 -0.00047 2.05663 R12 2.06035 0.00014 0.00031 0.00052 0.00082 2.06117 R13 2.04162 -0.00022 -0.00005 -0.00106 -0.00111 2.04051 R14 4.46314 -0.06754 0.00000 0.00000 0.00000 4.46314 R15 2.04162 -0.00022 -0.00005 -0.00106 -0.00111 2.04051 R16 2.03905 -0.00026 0.00000 -0.00119 -0.00119 2.03786 R17 4.55424 -0.06725 0.00000 0.00000 0.00000 4.55424 R18 2.03905 -0.00026 0.00000 -0.00119 -0.00119 2.03786 R19 2.68615 0.00108 -0.00006 0.00106 0.00100 2.68715 R20 2.68615 0.00108 -0.00006 0.00106 0.00100 2.68715 A1 2.06843 0.00195 0.00007 0.00176 0.00183 2.07026 A2 2.19678 -0.00692 0.00092 0.00025 0.00116 2.19794 A3 2.01798 0.00497 -0.00099 -0.00201 -0.00299 2.01498 A4 2.06871 0.00204 0.00013 0.00205 0.00218 2.07089 A5 2.19414 -0.00690 0.00105 0.00060 0.00165 2.19579 A6 2.02033 0.00486 -0.00118 -0.00266 -0.00383 2.01650 A7 2.12885 -0.00180 -0.00007 -0.00226 -0.00233 2.12651 A8 2.08030 0.00046 0.00001 -0.00198 -0.00197 2.07833 A9 2.07404 0.00134 0.00006 0.00424 0.00430 2.07834 A10 2.08572 -0.00022 -0.00005 0.00024 0.00019 2.08591 A11 2.09070 0.00049 -0.00031 0.00252 0.00221 2.09291 A12 2.10677 -0.00027 0.00036 -0.00276 -0.00240 2.10437 A13 2.08575 -0.00020 -0.00002 0.00034 0.00032 2.08607 A14 2.10676 -0.00028 0.00034 -0.00281 -0.00247 2.10429 A15 2.09067 0.00048 -0.00032 0.00247 0.00215 2.09282 A16 2.12891 -0.00177 -0.00005 -0.00214 -0.00219 2.12673 A17 2.08081 0.00044 -0.00001 -0.00211 -0.00212 2.07869 A18 2.07346 0.00133 0.00006 0.00425 0.00431 2.07777 A19 2.05227 -0.00031 0.00066 -0.00286 -0.00225 2.05002 A20 1.81119 0.00071 -0.00183 0.00173 -0.00010 1.81109 A21 2.05227 -0.00031 0.00066 -0.00286 -0.00225 2.05002 A22 1.73779 -0.00023 -0.00207 -0.00163 -0.00371 1.73409 A23 1.99219 0.00045 0.00261 0.00683 0.00939 2.00159 A24 1.73780 -0.00023 -0.00207 -0.00162 -0.00370 1.73410 A25 2.06001 -0.00028 0.00081 -0.00261 -0.00187 2.05813 A26 1.79000 0.00066 -0.00189 0.00166 -0.00023 1.78978 A27 2.06001 -0.00028 0.00081 -0.00261 -0.00188 2.05813 A28 1.73171 -0.00029 -0.00266 -0.00327 -0.00593 1.72578 A29 1.99740 0.00052 0.00288 0.00822 0.01101 2.00841 A30 1.73172 -0.00029 -0.00266 -0.00326 -0.00593 1.72579 A31 1.43267 0.01245 0.00174 -0.00424 -0.00249 1.43018 A32 1.92392 -0.00306 -0.00108 -0.00203 -0.00312 1.92079 A33 1.92392 -0.00306 -0.00108 -0.00203 -0.00312 1.92079 A34 1.92717 -0.00309 -0.00153 -0.00334 -0.00487 1.92230 A35 1.92717 -0.00309 -0.00153 -0.00333 -0.00487 1.92230 A36 2.18436 0.00300 0.00286 0.00944 0.01230 2.19666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.89772 0.00004 -0.00339 -0.00215 -0.00555 1.89217 D10 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D11 -1.89781 -0.00004 0.00339 0.00208 0.00548 -1.89234 D12 -1.24388 0.00004 -0.00339 -0.00215 -0.00555 -1.24943 D13 3.14154 0.00000 0.00000 -0.00003 -0.00003 3.14151 D14 1.24377 -0.00004 0.00339 0.00208 0.00548 1.24925 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.88023 0.00005 0.00407 0.00397 0.00805 -1.87218 D20 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D21 1.88034 -0.00005 -0.00406 -0.00391 -0.00799 1.87235 D22 1.26137 0.00005 0.00407 0.00397 0.00805 1.26942 D23 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D24 -1.26125 -0.00005 -0.00406 -0.00390 -0.00799 -1.26924 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D38 1.90097 0.00102 -0.00100 -0.00493 -0.00593 1.89504 D39 -1.90087 -0.00102 0.00100 0.00499 0.00599 -1.89488 D40 -2.12328 0.00017 0.00079 0.00318 0.00396 -2.11932 D41 -0.22237 0.00120 -0.00022 -0.00179 -0.00200 -0.22437 D42 2.25898 -0.00085 0.00179 0.00814 0.00992 2.26890 D43 2.12338 -0.00017 -0.00078 -0.00311 -0.00389 2.11949 D44 -2.25889 0.00085 -0.00179 -0.00808 -0.00985 -2.26874 D45 0.22246 -0.00120 0.00022 0.00185 0.00207 0.22453 D46 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D47 -1.89743 -0.00110 0.00050 0.00354 0.00404 -1.89340 D48 1.89733 0.00110 -0.00051 -0.00359 -0.00410 1.89323 D49 2.12218 -0.00019 -0.00078 -0.00347 -0.00425 2.11794 D50 0.22480 -0.00129 -0.00027 0.00009 -0.00018 0.22462 D51 -2.26362 0.00091 -0.00128 -0.00704 -0.00831 -2.27193 D52 -2.12229 0.00019 0.00077 0.00341 0.00418 -2.11811 D53 2.26352 -0.00091 0.00128 0.00698 0.00825 2.27177 D54 -0.22491 0.00129 0.00026 -0.00015 0.00012 -0.22479 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.017146 0.001800 NO RMS Displacement 0.004211 0.001200 NO Predicted change in Energy=-8.538058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994986 -0.686597 -0.000183 2 6 0 0.997208 0.732876 -0.000147 3 6 0 2.234698 1.406559 -0.000241 4 6 0 3.447118 0.717917 -0.000374 5 6 0 3.445115 -0.678016 -0.000411 6 6 0 2.230809 -1.363382 -0.000314 7 6 0 -0.188257 -1.541333 -0.000089 8 6 0 -0.183659 1.587663 -0.000015 9 1 0 2.244520 2.497259 -0.000212 10 1 0 4.384962 1.270110 -0.000448 11 1 0 4.381402 -1.232825 -0.000516 12 1 0 2.238297 -2.454081 -0.000342 13 1 0 -0.414718 -2.078194 -0.909177 14 1 0 -0.426956 2.112907 -0.909879 15 16 0 -1.987140 -0.010949 0.000304 16 8 0 -2.634452 -0.019026 -1.265771 17 8 0 -2.633961 -0.019093 1.266630 18 1 0 -0.426688 2.112987 0.909875 19 1 0 -0.414448 -2.078357 0.908970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419475 0.000000 3 C 2.432732 1.408982 0.000000 4 C 2.825882 2.449956 1.394343 0.000000 5 C 2.450143 2.825397 2.410511 1.395934 0.000000 6 C 1.409005 2.432297 2.769943 2.410645 1.394369 7 C 1.459671 2.564636 3.815859 4.280206 3.734529 8 C 2.561535 1.457775 2.425129 3.733497 4.278002 9 H 3.420274 2.160749 1.090744 2.147627 3.394672 10 H 3.914158 3.430087 2.154589 1.088333 2.162986 11 H 3.430186 3.913662 3.402159 2.162933 1.088323 12 H 2.160977 3.420088 3.860642 3.394528 2.147281 13 H 2.179467 3.274444 4.470914 4.853652 4.205314 14 H 3.269050 2.181820 2.900133 4.216829 4.858942 15 S 3.057708 3.075647 4.453453 5.482919 5.473059 16 O 3.901306 3.918688 5.229004 6.255383 6.244721 17 O 3.901235 3.918619 5.228890 6.255239 6.244577 18 H 3.269103 2.181817 2.900056 4.216770 4.858928 19 H 2.179463 3.274492 4.470937 4.853632 4.205253 6 7 8 9 10 6 C 0.000000 7 C 2.425603 0.000000 8 C 3.812915 3.128999 0.000000 9 H 3.860665 4.714725 2.592956 0.000000 10 H 3.402301 5.368291 4.579644 2.467262 0.000000 11 H 2.154552 4.580061 5.366091 4.298813 2.502938 12 H 1.090725 2.592542 4.711854 4.951344 4.298578 13 H 2.887179 1.079789 3.783975 5.369593 5.922318 14 H 4.469408 3.773349 1.078391 2.848159 4.969097 15 S 4.429466 2.361791 2.410000 4.919152 6.499599 16 O 5.203791 3.146942 3.192174 5.633623 7.248110 17 O 5.203676 3.146945 3.192183 5.633516 7.247952 18 H 4.469438 3.773452 1.078391 2.848030 4.969014 19 H 2.887104 1.079789 3.784074 5.369636 5.922297 11 12 13 14 15 11 H 0.000000 12 H 2.466650 0.000000 13 H 4.954097 2.829445 0.000000 14 H 5.927999 5.365465 4.191118 0.000000 15 S 6.484698 4.880903 2.751939 2.788076 0.000000 16 O 7.231624 5.592360 3.048696 3.089472 1.421979 17 O 7.231467 5.592252 3.728146 3.762112 1.421979 18 H 5.927984 5.365515 4.568927 1.819754 2.788088 19 H 4.954015 2.829324 1.818147 4.568923 2.751947 16 17 18 19 16 O 0.000000 17 O 2.532401 0.000000 18 H 3.762066 3.089514 0.000000 19 H 3.728104 3.048726 4.191362 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 0.812846 -0.701930 -0.000176 2 6 0 0.827434 0.717470 -0.000140 3 6 0 2.070745 1.380347 -0.000233 4 6 0 3.277121 0.681169 -0.000366 5 6 0 3.262957 -0.714694 -0.000404 6 6 0 2.042726 -1.389455 -0.000306 7 6 0 -0.377798 -1.546326 -0.000082 8 6 0 -0.345942 1.582512 -0.000007 9 1 0 2.090069 2.470920 -0.000204 10 1 0 4.219739 1.225171 -0.000441 11 1 0 4.194375 -1.277639 -0.000508 12 1 0 2.040712 -2.480178 -0.000335 13 1 0 -0.608928 -2.081193 -0.909170 14 1 0 -0.584654 2.109855 -0.909872 15 16 0 -2.163281 -0.000328 0.000311 16 8 0 -2.810639 -0.002766 -1.265764 17 8 0 -2.810149 -0.002837 1.266637 18 1 0 -0.584385 2.109933 0.909883 19 1 0 -0.608659 -2.081359 0.908977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353771 0.5746294 0.5122206 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 329.7162159150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 -0.000058 Ang= 0.01 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) = 0.397043034454E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0012 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 -0.001072126 0.000816868 -0.000000259 2 6 -0.001079385 -0.000820308 -0.000000354 3 6 0.002272208 0.000668724 0.000000497 4 6 -0.000769897 0.001214659 0.000000120 5 6 -0.000779093 -0.001209601 0.000000028 6 6 0.002223555 -0.000656502 0.000000475 7 6 -0.054185150 0.046165048 0.000011605 8 6 -0.053101860 -0.046999179 0.000009201 9 1 -0.000260140 -0.000115431 -0.000000001 10 1 0.000237621 -0.000297018 -0.000000081 11 1 0.000241774 0.000292464 -0.000000046 12 1 -0.000260180 0.000110098 0.000000025 13 1 0.000174459 -0.000054145 -0.000084577 14 1 0.000192765 0.000018195 -0.000077797 15 16 0.105856914 0.000948938 -0.000020304 16 8 -0.000030220 -0.000023453 -0.000190608 17 8 -0.000030194 -0.000023390 0.000190425 18 1 0.000193634 0.000019334 0.000077458 19 1 0.000175315 -0.000055303 0.000084193 ------------------------------------------------------------------- Cartesian Forces: Max 0.105856914 RMS 0.019340908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066814524 RMS 0.009230202 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.03D-04 DEPred=-8.54D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.4270D+00 1.2858D-01 Trust test= 1.20D+00 RLast= 4.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00442 0.01161 0.01390 0.01664 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03257 0.04136 0.05639 0.05768 0.05907 Eigenvalues --- 0.06306 0.06820 0.07918 0.08435 0.09488 Eigenvalues --- 0.10648 0.11818 0.15645 0.16000 0.16000 Eigenvalues --- 0.16112 0.16941 0.22000 0.22342 0.24289 Eigenvalues --- 0.24720 0.31916 0.32496 0.32600 0.32601 Eigenvalues --- 0.32602 0.33160 0.34873 0.34905 0.34984 Eigenvalues --- 0.35063 0.41230 0.41619 0.42515 0.46117 Eigenvalues --- 0.46216 0.49052 0.95786 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.14161892D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25316 -0.25316 Iteration 1 RMS(Cart)= 0.00197023 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68242 -0.00671 -0.00301 -0.00046 -0.00346 2.67895 R2 2.66263 0.00121 0.00106 0.00401 0.00508 2.66771 R3 2.75838 -0.00309 -0.00055 0.00140 0.00085 2.75923 R4 2.66259 0.00125 0.00108 0.00414 0.00522 2.66781 R5 2.75480 -0.00309 -0.00070 0.00158 0.00089 2.75568 R6 2.63493 -0.00015 -0.00133 -0.00150 -0.00283 2.63209 R7 2.06121 -0.00012 0.00021 -0.00040 -0.00019 2.06102 R8 2.63793 0.00157 0.00141 0.00213 0.00354 2.64147 R9 2.05665 0.00005 -0.00013 0.00016 0.00003 2.05668 R10 2.63498 -0.00014 -0.00134 -0.00151 -0.00285 2.63212 R11 2.05663 0.00006 -0.00012 0.00018 0.00006 2.05669 R12 2.06117 -0.00011 0.00021 -0.00038 -0.00017 2.06100 R13 2.04051 0.00006 -0.00028 0.00047 0.00019 2.04069 R14 4.46314 -0.06681 0.00000 0.00000 0.00000 4.46314 R15 2.04051 0.00006 -0.00028 0.00047 0.00019 2.04069 R16 2.03786 0.00003 -0.00030 0.00038 0.00008 2.03794 R17 4.55424 -0.06647 0.00000 0.00000 0.00000 4.55424 R18 2.03786 0.00003 -0.00030 0.00038 0.00008 2.03794 R19 2.68715 0.00018 0.00025 0.00032 0.00057 2.68773 R20 2.68715 0.00018 0.00025 0.00032 0.00057 2.68772 A1 2.07026 0.00150 0.00046 0.00026 0.00072 2.07098 A2 2.19794 -0.00707 0.00029 -0.00177 -0.00147 2.19647 A3 2.01498 0.00557 -0.00076 0.00151 0.00075 2.01574 A4 2.07089 0.00150 0.00055 0.00020 0.00075 2.07164 A5 2.19579 -0.00713 0.00042 -0.00187 -0.00144 2.19435 A6 2.01650 0.00562 -0.00097 0.00167 0.00069 2.01719 A7 2.12651 -0.00152 -0.00059 -0.00108 -0.00167 2.12485 A8 2.07833 0.00049 -0.00050 -0.00127 -0.00177 2.07657 A9 2.07834 0.00103 0.00109 0.00234 0.00343 2.08177 A10 2.08591 0.00001 0.00005 0.00084 0.00089 2.08680 A11 2.09291 0.00038 0.00056 0.00226 0.00282 2.09572 A12 2.10437 -0.00039 -0.00061 -0.00310 -0.00371 2.10066 A13 2.08607 0.00002 0.00008 0.00085 0.00093 2.08700 A14 2.10429 -0.00039 -0.00062 -0.00309 -0.00371 2.10058 A15 2.09282 0.00038 0.00054 0.00224 0.00278 2.09560 A16 2.12673 -0.00151 -0.00055 -0.00106 -0.00162 2.12511 A17 2.07869 0.00049 -0.00054 -0.00127 -0.00181 2.07688 A18 2.07777 0.00102 0.00109 0.00234 0.00343 2.08120 A19 2.05002 -0.00016 -0.00057 -0.00122 -0.00180 2.04823 A20 1.81109 0.00047 -0.00003 0.00284 0.00281 1.81390 A21 2.05002 -0.00016 -0.00057 -0.00123 -0.00180 2.04822 A22 1.73409 -0.00005 -0.00094 0.00078 -0.00016 1.73393 A23 2.00159 0.00009 0.00238 -0.00030 0.00208 2.00366 A24 1.73410 -0.00005 -0.00094 0.00078 -0.00015 1.73394 A25 2.05813 -0.00015 -0.00047 -0.00126 -0.00174 2.05639 A26 1.78978 0.00040 -0.00006 0.00279 0.00273 1.79251 A27 2.05813 -0.00015 -0.00048 -0.00127 -0.00175 2.05638 A28 1.72578 -0.00003 -0.00150 0.00074 -0.00076 1.72501 A29 2.00841 0.00011 0.00279 0.00003 0.00281 2.01122 A30 1.72579 -0.00003 -0.00150 0.00075 -0.00075 1.72503 A31 1.43018 0.01332 -0.00063 -0.00198 -0.00263 1.42755 A32 1.92079 -0.00298 -0.00079 0.00005 -0.00074 1.92005 A33 1.92079 -0.00298 -0.00079 0.00005 -0.00074 1.92006 A34 1.92230 -0.00294 -0.00123 0.00039 -0.00085 1.92145 A35 1.92230 -0.00294 -0.00123 0.00039 -0.00084 1.92146 A36 2.19666 0.00235 0.00311 0.00026 0.00338 2.20004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.89217 0.00016 -0.00141 0.00214 0.00074 1.89291 D10 -0.00008 0.00000 -0.00001 -0.00005 -0.00006 -0.00014 D11 -1.89234 -0.00016 0.00139 -0.00225 -0.00086 -1.89320 D12 -1.24943 0.00016 -0.00141 0.00214 0.00073 -1.24869 D13 3.14151 0.00000 -0.00001 -0.00005 -0.00006 3.14145 D14 1.24925 -0.00016 0.00139 -0.00226 -0.00087 1.24838 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 -1.87218 -0.00015 0.00204 -0.00208 -0.00004 -1.87221 D20 0.00008 0.00000 0.00001 0.00005 0.00006 0.00014 D21 1.87235 0.00015 -0.00202 0.00218 0.00016 1.87251 D22 1.26942 -0.00015 0.00204 -0.00207 -0.00003 1.26939 D23 -3.14151 0.00000 0.00001 0.00005 0.00006 -3.14145 D24 -1.26924 0.00015 -0.00202 0.00218 0.00016 -1.26908 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00008 0.00000 0.00001 0.00005 0.00006 0.00015 D38 1.89504 0.00145 -0.00150 -0.00020 -0.00170 1.89333 D39 -1.89488 -0.00145 0.00152 0.00031 0.00182 -1.89305 D40 -2.11932 0.00004 0.00100 0.00011 0.00111 -2.11822 D41 -0.22437 0.00148 -0.00051 -0.00015 -0.00066 -0.22503 D42 2.26890 -0.00141 0.00251 0.00036 0.00287 2.27177 D43 2.11949 -0.00003 -0.00099 0.00000 -0.00098 2.11850 D44 -2.26874 0.00141 -0.00249 -0.00026 -0.00275 -2.27149 D45 0.22453 -0.00148 0.00052 0.00025 0.00078 0.22530 D46 -0.00009 0.00000 -0.00001 -0.00005 -0.00006 -0.00015 D47 -1.89340 -0.00143 0.00102 0.00058 0.00160 -1.89180 D48 1.89323 0.00143 -0.00104 -0.00068 -0.00171 1.89152 D49 2.11794 -0.00005 -0.00107 -0.00026 -0.00133 2.11660 D50 0.22462 -0.00148 -0.00004 0.00037 0.00033 0.22495 D51 -2.27193 0.00138 -0.00210 -0.00088 -0.00299 -2.27492 D52 -2.11811 0.00005 0.00106 0.00015 0.00121 -2.11689 D53 2.27177 -0.00138 0.00209 0.00078 0.00287 2.27464 D54 -0.22479 0.00148 0.00003 -0.00047 -0.00044 -0.22523 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-2.080712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995330 -0.685648 -0.000206 2 6 0 0.997572 0.731992 -0.000171 3 6 0 2.236994 1.407903 -0.000236 4 6 0 3.447468 0.718868 -0.000344 5 6 0 3.445398 -0.678937 -0.000380 6 6 0 2.233012 -1.364632 -0.000307 7 6 0 -0.189550 -1.538889 -0.000135 8 6 0 -0.184894 1.585370 -0.000059 9 1 0 2.244093 2.498525 -0.000206 10 1 0 4.387391 1.267548 -0.000400 11 1 0 4.383739 -1.230324 -0.000466 12 1 0 2.237721 -2.455255 -0.000334 13 1 0 -0.414857 -2.075230 -0.909933 14 1 0 -0.427413 2.109552 -0.910791 15 16 0 -1.990458 -0.010888 0.000357 16 8 0 -2.635835 -0.018849 -1.267048 17 8 0 -2.635214 -0.018916 1.268077 18 1 0 -0.427111 2.109719 0.910657 19 1 0 -0.414553 -2.075484 0.909588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417642 0.000000 3 C 2.434067 1.411744 0.000000 4 C 2.825888 2.449931 1.392844 0.000000 5 C 2.450077 2.825345 2.411460 1.397807 0.000000 6 C 1.411692 2.433546 2.772538 2.411613 1.392860 7 C 1.460123 2.562451 3.817289 4.280813 3.735286 8 C 2.559385 1.458245 2.428381 3.734284 4.278564 9 H 3.420287 2.162048 1.090645 2.148322 3.396969 10 H 3.914212 3.431865 2.154973 1.088350 2.162442 11 H 3.431907 3.913670 3.401287 2.162396 1.088353 12 H 2.162185 3.420016 3.863157 3.396843 2.147973 13 H 2.178800 3.271562 4.471250 4.853029 4.204580 14 H 3.265962 2.181166 2.901807 4.216351 4.858311 15 S 3.061084 3.078992 4.459183 5.486673 5.476753 16 O 3.903187 3.920508 5.233058 6.257422 6.246723 17 O 3.903066 3.920389 5.232861 6.257174 6.246475 18 H 3.266051 2.181160 2.901676 4.216248 4.858284 19 H 2.178794 3.271648 4.471294 4.852998 4.204475 6 7 8 9 10 6 C 0.000000 7 C 2.428820 0.000000 8 C 3.814286 3.124262 0.000000 9 H 3.863173 4.714162 2.594962 0.000000 10 H 3.401430 5.368843 4.583318 2.471646 0.000000 11 H 2.154917 4.583687 5.366614 4.299116 2.497875 12 H 1.090633 2.594489 4.711232 4.953783 4.298877 13 H 2.888525 1.079887 3.778986 5.368132 5.921402 14 H 4.469541 3.767890 1.078432 2.849106 4.971933 15 S 4.435123 2.361791 2.410000 4.922253 6.504718 16 O 5.207824 3.146410 3.191534 5.635224 7.251546 17 O 5.207626 3.146419 3.191546 5.635040 7.251276 18 H 4.469589 3.768065 1.078432 2.848889 4.971791 19 H 2.888394 1.079888 3.779160 5.368210 5.921370 11 12 13 14 15 11 H 0.000000 12 H 2.471001 0.000000 13 H 4.956564 2.829834 0.000000 14 H 5.927111 5.363705 4.184801 0.000000 15 S 6.489793 4.883895 2.751845 2.787394 0.000000 16 O 7.235075 5.593942 3.047781 3.087740 1.422283 17 O 7.234806 5.593756 3.728556 3.761945 1.422283 18 H 5.927083 5.363788 4.563824 1.821448 2.787414 19 H 4.956421 2.829619 1.819521 4.563822 2.751860 16 17 18 19 16 O 0.000000 17 O 2.535124 0.000000 18 H 3.761870 3.087807 0.000000 19 H 3.728482 3.047839 4.185222 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 0.813807 -0.701021 -0.000218 2 6 0 0.828354 0.716546 -0.000182 3 6 0 2.073596 1.381673 -0.000247 4 6 0 3.278043 0.682158 -0.000355 5 6 0 3.263841 -0.715577 -0.000392 6 6 0 2.045548 -1.390722 -0.000319 7 6 0 -0.378434 -1.543945 -0.000147 8 6 0 -0.346661 1.580155 -0.000071 9 1 0 2.090161 2.472193 -0.000218 10 1 0 4.222694 1.222659 -0.000412 11 1 0 4.197361 -1.275087 -0.000478 12 1 0 2.040791 -2.481345 -0.000346 13 1 0 -0.608389 -2.078310 -0.909944 14 1 0 -0.584620 2.106423 -0.910803 15 16 0 -2.166012 -0.000370 0.000345 16 8 0 -2.811433 -0.002729 -1.267059 17 8 0 -2.810813 -0.002801 1.268065 18 1 0 -0.584317 2.106588 0.910645 19 1 0 -0.608087 -2.078567 0.909576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3356845 0.5738824 0.5117620 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 329.6589103723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 -0.000006 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) = 0.396802000535E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0012 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 -0.000345333 0.000038096 -0.000000623 2 6 -0.000287087 0.000028619 -0.000000658 3 6 0.000719751 -0.000059749 0.000001157 4 6 -0.000595865 0.000569710 0.000000073 5 6 -0.000582214 -0.000565104 0.000000036 6 6 0.000717185 0.000029976 0.000001154 7 6 -0.053577117 0.045852714 0.000014376 8 6 -0.052501641 -0.046799093 0.000011860 9 1 -0.000162306 -0.000194647 -0.000000010 10 1 0.000128370 -0.000112193 -0.000000096 11 1 0.000129329 0.000111378 -0.000000082 12 1 -0.000155388 0.000187075 0.000000002 13 1 0.000093226 -0.000098152 0.000035718 14 1 0.000126019 0.000109538 0.000043905 15 16 0.106206434 0.000955526 -0.000025625 16 8 -0.000067690 -0.000032597 0.000326786 17 8 -0.000067901 -0.000032533 -0.000327111 18 1 0.000127540 0.000111533 -0.000044506 19 1 0.000094689 -0.000100097 -0.000036357 ------------------------------------------------------------------- Cartesian Forces: Max 0.106206434 RMS 0.019287012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066757797 RMS 0.009215346 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.41D-05 DEPred=-2.08D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.4270D+00 5.1864D-02 Trust test= 1.16D+00 RLast= 1.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.01160 0.01391 0.01664 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03249 0.04299 0.05626 0.05754 0.05916 Eigenvalues --- 0.06305 0.06844 0.07581 0.07934 0.09801 Eigenvalues --- 0.10641 0.11857 0.13523 0.16000 0.16000 Eigenvalues --- 0.16035 0.17807 0.22000 0.22181 0.24291 Eigenvalues --- 0.24723 0.29469 0.32444 0.32501 0.32601 Eigenvalues --- 0.32602 0.32605 0.34873 0.34885 0.34984 Eigenvalues --- 0.35220 0.40238 0.41627 0.42886 0.46117 Eigenvalues --- 0.46558 0.53381 0.97051 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.98498729D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19223 -0.18850 -0.00372 Iteration 1 RMS(Cart)= 0.00081915 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67895 -0.00645 -0.00071 -0.00060 -0.00131 2.67765 R2 2.66771 -0.00027 0.00099 0.00003 0.00103 2.66874 R3 2.75923 -0.00349 0.00016 -0.00070 -0.00054 2.75869 R4 2.66781 -0.00030 0.00102 -0.00004 0.00098 2.66879 R5 2.75568 -0.00350 0.00016 -0.00069 -0.00053 2.75515 R6 2.63209 -0.00014 -0.00056 -0.00132 -0.00188 2.63021 R7 2.06102 -0.00020 -0.00003 -0.00058 -0.00061 2.06041 R8 2.64147 0.00100 0.00070 0.00054 0.00124 2.64271 R9 2.05668 0.00005 0.00000 0.00015 0.00016 2.05684 R10 2.63212 -0.00013 -0.00057 -0.00129 -0.00186 2.63026 R11 2.05669 0.00006 0.00001 0.00015 0.00016 2.05685 R12 2.06100 -0.00019 -0.00003 -0.00056 -0.00059 2.06041 R13 2.04069 0.00000 0.00003 0.00005 0.00008 2.04077 R14 4.46314 -0.06676 0.00000 0.00000 0.00000 4.46314 R15 2.04069 0.00000 0.00003 0.00005 0.00008 2.04077 R16 2.03794 -0.00001 0.00001 0.00002 0.00003 2.03798 R17 4.55424 -0.06639 0.00000 0.00000 0.00000 4.55424 R18 2.03794 -0.00001 0.00001 0.00003 0.00004 2.03798 R19 2.68773 -0.00026 0.00011 -0.00026 -0.00015 2.68758 R20 2.68772 -0.00026 0.00011 -0.00026 -0.00015 2.68758 A1 2.07098 0.00149 0.00014 0.00004 0.00018 2.07116 A2 2.19647 -0.00677 -0.00028 0.00009 -0.00019 2.19629 A3 2.01574 0.00528 0.00013 -0.00013 0.00000 2.01574 A4 2.07164 0.00149 0.00015 0.00002 0.00017 2.07181 A5 2.19435 -0.00683 -0.00027 -0.00004 -0.00031 2.19404 A6 2.01719 0.00533 0.00012 0.00002 0.00013 2.01733 A7 2.12485 -0.00135 -0.00033 -0.00008 -0.00041 2.12444 A8 2.07657 0.00051 -0.00035 -0.00100 -0.00135 2.07522 A9 2.08177 0.00084 0.00068 0.00109 0.00176 2.08353 A10 2.08680 -0.00013 0.00017 0.00008 0.00025 2.08705 A11 2.09572 0.00023 0.00055 0.00091 0.00146 2.09719 A12 2.10066 -0.00010 -0.00072 -0.00099 -0.00171 2.09895 A13 2.08700 -0.00014 0.00018 0.00005 0.00023 2.08723 A14 2.10058 -0.00010 -0.00072 -0.00098 -0.00170 2.09888 A15 2.09560 0.00023 0.00054 0.00093 0.00147 2.09708 A16 2.12511 -0.00136 -0.00032 -0.00011 -0.00043 2.12468 A17 2.07688 0.00052 -0.00036 -0.00094 -0.00130 2.07558 A18 2.08120 0.00084 0.00068 0.00106 0.00173 2.08293 A19 2.04823 -0.00004 -0.00035 -0.00031 -0.00066 2.04757 A20 1.81390 0.00005 0.00054 0.00014 0.00068 1.81458 A21 2.04822 -0.00004 -0.00035 -0.00031 -0.00067 2.04755 A22 1.73393 0.00006 -0.00004 0.00110 0.00106 1.73498 A23 2.00366 -0.00003 0.00043 -0.00084 -0.00041 2.00325 A24 1.73394 0.00007 -0.00004 0.00111 0.00107 1.73501 A25 2.05639 -0.00004 -0.00034 -0.00046 -0.00080 2.05559 A26 1.79251 -0.00002 0.00052 0.00018 0.00071 1.79322 A27 2.05638 -0.00004 -0.00034 -0.00046 -0.00081 2.05558 A28 1.72501 0.00011 -0.00017 0.00144 0.00127 1.72628 A29 2.01122 -0.00004 0.00058 -0.00087 -0.00029 2.01093 A30 1.72503 0.00011 -0.00017 0.00145 0.00128 1.72632 A31 1.42755 0.01356 -0.00051 -0.00036 -0.00089 1.42666 A32 1.92005 -0.00294 -0.00015 0.00037 0.00022 1.92027 A33 1.92006 -0.00294 -0.00015 0.00038 0.00023 1.92028 A34 1.92145 -0.00289 -0.00018 0.00081 0.00063 1.92208 A35 1.92146 -0.00289 -0.00018 0.00082 0.00064 1.92210 A36 2.20004 0.00215 0.00070 -0.00150 -0.00081 2.19924 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D9 1.89291 0.00009 0.00012 0.00120 0.00132 1.89423 D10 -0.00014 0.00000 -0.00001 -0.00008 -0.00009 -0.00023 D11 -1.89320 -0.00009 -0.00015 -0.00137 -0.00152 -1.89472 D12 -1.24869 0.00009 0.00012 0.00119 0.00131 -1.24738 D13 3.14145 0.00000 -0.00001 -0.00009 -0.00010 3.14135 D14 1.24838 -0.00009 -0.00015 -0.00138 -0.00152 1.24686 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D19 -1.87221 -0.00010 0.00002 -0.00158 -0.00155 -1.87377 D20 0.00014 0.00000 0.00001 0.00008 0.00009 0.00023 D21 1.87251 0.00010 0.00000 0.00175 0.00175 1.87425 D22 1.26939 -0.00010 0.00002 -0.00157 -0.00155 1.26784 D23 -3.14145 0.00000 0.00001 0.00008 0.00010 -3.14135 D24 -1.26908 0.00010 0.00000 0.00175 0.00175 -1.26732 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00015 0.00000 0.00001 0.00009 0.00010 0.00024 D38 1.89333 0.00156 -0.00035 0.00081 0.00046 1.89380 D39 -1.89305 -0.00156 0.00037 -0.00065 -0.00028 -1.89333 D40 -2.11822 0.00000 0.00023 -0.00006 0.00017 -2.11805 D41 -0.22503 0.00156 -0.00013 0.00067 0.00054 -0.22449 D42 2.27177 -0.00156 0.00059 -0.00079 -0.00020 2.27156 D43 2.11850 0.00000 -0.00020 0.00023 0.00002 2.11853 D44 -2.27149 0.00156 -0.00057 0.00096 0.00039 -2.27110 D45 0.22530 -0.00156 0.00016 -0.00051 -0.00035 0.22495 D46 -0.00015 0.00000 -0.00001 -0.00008 -0.00010 -0.00024 D47 -1.89180 -0.00154 0.00032 -0.00033 -0.00001 -1.89181 D48 1.89152 0.00154 -0.00034 0.00017 -0.00017 1.89134 D49 2.11660 -0.00001 -0.00027 0.00000 -0.00027 2.11633 D50 0.22495 -0.00155 0.00006 -0.00025 -0.00019 0.22476 D51 -2.27492 0.00153 -0.00060 0.00025 -0.00035 -2.27527 D52 -2.11689 0.00001 0.00025 -0.00017 0.00008 -2.11681 D53 2.27464 -0.00153 0.00058 -0.00042 0.00017 2.27481 D54 -0.22523 0.00155 -0.00008 0.00009 0.00000 -0.22523 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-3.842484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995315 -0.685215 -0.000243 2 6 0 0.997610 0.731734 -0.000207 3 6 0 2.237395 1.408061 -0.000226 4 6 0 3.446815 0.719186 -0.000296 5 6 0 3.444709 -0.679277 -0.000332 6 6 0 2.233321 -1.364736 -0.000298 7 6 0 -0.189522 -1.538022 -0.000208 8 6 0 -0.184860 1.584628 -0.000132 9 1 0 2.242870 2.498369 -0.000195 10 1 0 4.387762 1.266272 -0.000323 11 1 0 4.384048 -1.229132 -0.000389 12 1 0 2.236367 -2.455054 -0.000323 13 1 0 -0.413653 -2.075022 -0.909957 14 1 0 -0.425980 2.109553 -0.910829 15 16 0 -1.991123 -0.010838 0.000440 16 8 0 -2.637072 -0.019229 -1.266583 17 8 0 -2.636246 -0.019295 1.267883 18 1 0 -0.425625 2.109859 0.910484 19 1 0 -0.413296 -2.075419 0.909396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416951 0.000000 3 C 2.434043 1.412262 0.000000 4 C 2.825277 2.449237 1.391850 0.000000 5 C 2.449401 2.824756 2.411346 1.398464 0.000000 6 C 1.412235 2.433551 2.772800 2.411493 1.391875 7 C 1.459836 2.561460 3.816980 4.279946 3.734312 8 C 2.558320 1.457965 2.428681 3.733370 4.277737 9 H 3.419298 2.161404 1.090321 2.148249 3.397329 10 H 3.913693 3.432035 2.155037 1.088432 2.162061 11 H 3.432106 3.913177 3.400427 2.162024 1.088438 12 H 2.161606 3.419085 3.863116 3.397202 2.147900 13 H 2.178150 3.270656 4.470742 4.851628 4.202676 14 H 3.264961 2.180418 2.900836 4.214348 4.856831 15 S 3.061633 3.079600 4.460228 5.486720 5.476777 16 O 3.904023 3.921552 5.234620 6.257989 6.247169 17 O 3.903823 3.921353 5.234293 6.257576 6.246757 18 H 3.265109 2.180409 2.900619 4.214176 4.856784 19 H 2.178141 3.270802 4.470817 4.851578 4.202502 6 7 8 9 10 6 C 0.000000 7 C 2.429032 0.000000 8 C 3.813967 3.122654 0.000000 9 H 3.863116 4.712641 2.593992 0.000000 10 H 3.400562 5.368016 4.583691 2.473585 0.000000 11 H 2.154998 4.583989 5.365833 4.298709 2.495407 12 H 1.090322 2.593432 4.709711 4.953427 4.298461 13 H 2.887639 1.079929 3.777985 5.366627 5.919905 14 H 4.468963 3.766955 1.078450 2.846611 4.971142 15 S 4.436098 2.361791 2.410000 4.921668 6.505473 16 O 5.209088 3.146576 3.192116 5.635235 7.252877 17 O 5.208760 3.146593 3.192135 5.634930 7.252429 18 H 4.469041 3.767246 1.078451 2.846251 4.970906 19 H 2.887420 1.079930 3.778276 5.366760 5.919852 11 12 13 14 15 11 H 0.000000 12 H 2.472937 0.000000 13 H 4.955884 2.827449 0.000000 14 H 5.925545 5.362159 4.184594 0.000000 15 S 6.490535 4.883223 2.752833 2.788573 0.000000 16 O 7.236245 5.593485 3.049108 3.089855 1.422206 17 O 7.235796 5.593178 3.729467 3.763517 1.422205 18 H 5.925496 5.362295 4.563703 1.821313 2.788605 19 H 4.955645 2.827088 1.819353 4.563702 2.752860 16 17 18 19 16 O 0.000000 17 O 2.534466 0.000000 18 H 3.763394 3.089964 0.000000 19 H 3.729342 3.049208 4.185296 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 0.814085 -0.700600 -0.000285 2 6 0 0.828752 0.716275 -0.000249 3 6 0 2.074395 1.381750 -0.000267 4 6 0 3.277754 0.682340 -0.000337 5 6 0 3.263437 -0.716051 -0.000374 6 6 0 2.046109 -1.390906 -0.000339 7 6 0 -0.378155 -1.543029 -0.000249 8 6 0 -0.346225 1.579462 -0.000173 9 1 0 2.089391 2.471968 -0.000237 10 1 0 4.223443 1.221189 -0.000364 11 1 0 4.197938 -1.274087 -0.000430 12 1 0 2.039635 -2.481209 -0.000365 13 1 0 -0.606966 -2.078051 -0.909998 14 1 0 -0.582752 2.106472 -0.910871 15 16 0 -2.166351 -0.000171 0.000398 16 8 0 -2.812349 -0.002921 -1.266625 17 8 0 -2.811524 -0.002995 1.267841 18 1 0 -0.582395 2.106775 0.910442 19 1 0 -0.606612 -2.078451 0.909355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3366341 0.5737646 0.5116857 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 329.6666614501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000009 0.000015 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) = 0.396754229956E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0012 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 -0.000228211 0.000072789 -0.000001029 2 6 -0.000194560 -0.000055285 -0.000001061 3 6 0.000202603 0.000045044 0.000001997 4 6 -0.000058171 0.000225905 0.000000026 5 6 -0.000054867 -0.000226921 0.000000019 6 6 0.000204812 -0.000058168 0.000001976 7 6 -0.053658922 0.045543100 0.000018787 8 6 -0.052550283 -0.046465784 0.000016157 9 1 -0.000042365 -0.000017242 -0.000000017 10 1 0.000061228 -0.000029121 -0.000000132 11 1 0.000059734 0.000029958 -0.000000130 12 1 -0.000041048 0.000018211 -0.000000024 13 1 0.000004938 -0.000070364 0.000032268 14 1 0.000020056 0.000086562 0.000032437 15 16 0.106345449 0.000904787 -0.000034048 16 8 -0.000050085 -0.000009922 0.000235190 17 8 -0.000050319 -0.000009879 -0.000235748 18 1 0.000022622 0.000089895 -0.000033393 19 1 0.000007390 -0.000073568 -0.000033274 ------------------------------------------------------------------- Cartesian Forces: Max 0.106345449 RMS 0.019278516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066801305 RMS 0.009220573 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.78D-06 DEPred=-3.84D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-03 DXNew= 1.4270D+00 2.4307D-02 Trust test= 1.24D+00 RLast= 8.10D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.01160 0.01391 0.01664 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03245 0.03890 0.05595 0.05746 0.05931 Eigenvalues --- 0.06306 0.06849 0.07308 0.07940 0.10062 Eigenvalues --- 0.10641 0.11258 0.11864 0.16000 0.16000 Eigenvalues --- 0.16048 0.18829 0.22000 0.22085 0.24293 Eigenvalues --- 0.24718 0.27960 0.32363 0.32494 0.32601 Eigenvalues --- 0.32602 0.32604 0.34839 0.34873 0.34984 Eigenvalues --- 0.35168 0.40047 0.41629 0.43622 0.46118 Eigenvalues --- 0.47126 0.57575 0.96209 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.96431893D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37349 -0.34649 -0.08949 0.06249 Iteration 1 RMS(Cart)= 0.00055428 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67765 -0.00622 0.00016 -0.00043 -0.00026 2.67739 R2 2.66874 -0.00019 0.00026 0.00051 0.00076 2.66950 R3 2.75869 -0.00321 -0.00004 -0.00011 -0.00016 2.75853 R4 2.66879 -0.00020 0.00024 0.00049 0.00073 2.66952 R5 2.75515 -0.00322 0.00000 -0.00010 -0.00010 2.75505 R6 2.63021 0.00037 -0.00045 0.00006 -0.00039 2.62982 R7 2.06041 -0.00002 -0.00029 0.00014 -0.00015 2.06026 R8 2.64271 0.00095 0.00021 0.00055 0.00077 2.64348 R9 2.05684 0.00004 0.00009 0.00008 0.00017 2.05701 R10 2.63026 0.00037 -0.00044 0.00005 -0.00039 2.62987 R11 2.05685 0.00004 0.00009 0.00007 0.00016 2.05701 R12 2.06041 -0.00002 -0.00028 0.00013 -0.00015 2.06026 R13 2.04077 0.00001 0.00010 -0.00007 0.00003 2.04080 R14 4.46314 -0.06680 0.00000 0.00000 0.00000 4.46314 R15 2.04077 0.00001 0.00010 -0.00007 0.00004 2.04081 R16 2.03798 0.00001 0.00009 -0.00005 0.00004 2.03802 R17 4.55424 -0.06643 0.00000 0.00000 0.00000 4.55424 R18 2.03798 0.00001 0.00009 -0.00005 0.00004 2.03802 R19 2.68758 -0.00019 -0.00010 -0.00016 -0.00026 2.68732 R20 2.68758 -0.00019 -0.00010 -0.00016 -0.00026 2.68732 A1 2.07116 0.00148 -0.00003 -0.00001 -0.00003 2.07113 A2 2.19629 -0.00677 -0.00018 0.00045 0.00028 2.19656 A3 2.01574 0.00529 0.00021 -0.00045 -0.00024 2.01549 A4 2.07181 0.00149 -0.00005 0.00001 -0.00005 2.07177 A5 2.19404 -0.00682 -0.00026 0.00045 0.00020 2.19424 A6 2.01733 0.00533 0.00031 -0.00045 -0.00015 2.01718 A7 2.12444 -0.00132 -0.00005 0.00012 0.00007 2.12451 A8 2.07522 0.00062 -0.00043 -0.00027 -0.00070 2.07451 A9 2.08353 0.00070 0.00048 0.00015 0.00063 2.08417 A10 2.08705 -0.00017 0.00011 -0.00012 -0.00002 2.08703 A11 2.09719 0.00014 0.00048 0.00031 0.00079 2.09798 A12 2.09895 0.00003 -0.00059 -0.00019 -0.00078 2.09817 A13 2.08723 -0.00017 0.00009 -0.00012 -0.00003 2.08720 A14 2.09888 0.00003 -0.00058 -0.00019 -0.00077 2.09811 A15 2.09708 0.00014 0.00049 0.00031 0.00080 2.09788 A16 2.12468 -0.00132 -0.00007 0.00012 0.00006 2.12474 A17 2.07558 0.00062 -0.00040 -0.00028 -0.00068 2.07490 A18 2.08293 0.00070 0.00047 0.00015 0.00062 2.08355 A19 2.04757 0.00001 -0.00015 0.00018 0.00003 2.04759 A20 1.81458 -0.00003 0.00034 -0.00068 -0.00035 1.81423 A21 2.04755 0.00001 -0.00016 0.00017 0.00001 2.04757 A22 1.73498 0.00003 0.00062 0.00017 0.00079 1.73577 A23 2.00325 -0.00005 -0.00068 -0.00014 -0.00083 2.00242 A24 1.73501 0.00004 0.00063 0.00019 0.00081 1.73583 A25 2.05559 0.00002 -0.00023 0.00013 -0.00010 2.05549 A26 1.79322 -0.00011 0.00035 -0.00067 -0.00032 1.79290 A27 2.05558 0.00002 -0.00023 0.00012 -0.00011 2.05546 A28 1.72628 0.00007 0.00082 0.00026 0.00108 1.72737 A29 2.01093 -0.00006 -0.00072 -0.00016 -0.00089 2.01005 A30 1.72632 0.00008 0.00083 0.00028 0.00111 1.72743 A31 1.42666 0.01373 -0.00025 0.00045 0.00019 1.42685 A32 1.92027 -0.00299 0.00026 0.00010 0.00036 1.92063 A33 1.92028 -0.00299 0.00026 0.00011 0.00037 1.92066 A34 1.92208 -0.00296 0.00052 0.00007 0.00059 1.92267 A35 1.92210 -0.00296 0.00052 0.00008 0.00060 1.92270 A36 2.19924 0.00223 -0.00098 -0.00044 -0.00143 2.19781 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 1.89423 0.00003 0.00086 -0.00029 0.00057 1.89480 D10 -0.00023 0.00000 -0.00003 -0.00015 -0.00018 -0.00041 D11 -1.89472 -0.00003 -0.00093 -0.00002 -0.00095 -1.89567 D12 -1.24738 0.00003 0.00086 -0.00030 0.00055 -1.24682 D13 3.14135 0.00000 -0.00004 -0.00016 -0.00019 3.14115 D14 1.24686 -0.00003 -0.00093 -0.00003 -0.00096 1.24590 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 -1.87377 -0.00003 -0.00108 0.00020 -0.00088 -1.87465 D20 0.00023 0.00000 0.00003 0.00014 0.00018 0.00040 D21 1.87425 0.00003 0.00116 0.00011 0.00126 1.87552 D22 1.26784 -0.00003 -0.00108 0.00021 -0.00087 1.26697 D23 -3.14135 0.00000 0.00004 0.00015 0.00019 -3.14116 D24 -1.26732 0.00003 0.00116 0.00012 0.00128 -1.26604 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D37 0.00024 0.00000 0.00004 0.00016 0.00019 0.00043 D38 1.89380 0.00155 0.00050 0.00038 0.00087 1.89467 D39 -1.89333 -0.00155 -0.00043 -0.00008 -0.00050 -1.89383 D40 -2.11805 -0.00001 -0.00015 0.00013 -0.00003 -2.11807 D41 -0.22449 0.00154 0.00031 0.00035 0.00065 -0.22384 D42 2.27156 -0.00157 -0.00062 -0.00010 -0.00072 2.27084 D43 2.11853 0.00002 0.00023 0.00018 0.00041 2.11893 D44 -2.27110 0.00157 0.00069 0.00040 0.00109 -2.27002 D45 0.22495 -0.00154 -0.00024 -0.00005 -0.00029 0.22467 D46 -0.00024 0.00000 -0.00004 -0.00016 -0.00019 -0.00043 D47 -1.89181 -0.00155 -0.00021 -0.00041 -0.00062 -1.89243 D48 1.89134 0.00155 0.00014 0.00011 0.00025 1.89159 D49 2.11633 0.00001 0.00013 -0.00014 -0.00001 2.11632 D50 0.22476 -0.00154 -0.00005 -0.00039 -0.00044 0.22432 D51 -2.27527 0.00156 0.00031 0.00013 0.00043 -2.27484 D52 -2.11681 -0.00001 -0.00020 -0.00017 -0.00037 -2.11718 D53 2.27481 -0.00156 -0.00038 -0.00043 -0.00080 2.27401 D54 -0.22523 0.00154 -0.00002 0.00010 0.00008 -0.22515 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-9.948638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995009 -0.685106 -0.000316 2 6 0 0.997326 0.731706 -0.000280 3 6 0 2.237492 1.408142 -0.000206 4 6 0 3.446737 0.719380 -0.000200 5 6 0 3.444618 -0.679488 -0.000238 6 6 0 2.233383 -1.364799 -0.000280 7 6 0 -0.189537 -1.538178 -0.000351 8 6 0 -0.184919 1.584819 -0.000275 9 1 0 2.242269 2.498374 -0.000173 10 1 0 4.388191 1.265771 -0.000169 11 1 0 4.384449 -1.228671 -0.000236 12 1 0 2.235709 -2.455040 -0.000304 13 1 0 -0.413198 -2.075675 -0.909943 14 1 0 -0.425321 2.110414 -0.910800 15 16 0 -1.991010 -0.010842 0.000603 16 8 0 -2.638000 -0.019482 -1.265734 17 8 0 -2.636769 -0.019548 1.267568 18 1 0 -0.424863 2.110997 0.910037 19 1 0 -0.412734 -2.076350 0.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416814 0.000000 3 C 2.434225 1.412649 0.000000 4 C 2.825518 2.449442 1.391642 0.000000 5 C 2.449616 2.825014 2.411504 1.398869 0.000000 6 C 1.412639 2.433756 2.772944 2.411645 1.391670 7 C 1.459754 2.561448 3.817234 4.280077 3.734225 8 C 2.558279 1.457911 2.428845 3.733351 4.277923 9 H 3.419094 2.161250 1.090242 2.148386 3.397712 10 H 3.914027 3.432665 2.155406 1.088521 2.162027 11 H 3.432749 3.913525 3.400325 2.161991 1.088524 12 H 2.161481 3.418909 3.863183 3.397578 2.148034 13 H 2.178107 3.270849 4.471103 4.851707 4.202339 14 H 3.265158 2.180324 2.900507 4.213906 4.856862 15 S 3.061199 3.079209 4.460240 5.486558 5.476599 16 O 3.904241 3.921895 5.235466 6.258716 6.247827 17 O 3.903884 3.921539 5.234880 6.257979 6.247089 18 H 3.265420 2.180308 2.900118 4.213599 4.856778 19 H 2.178091 3.271110 4.471238 4.851618 4.202027 6 7 8 9 10 6 C 0.000000 7 C 2.429115 0.000000 8 C 3.814240 3.123000 0.000000 9 H 3.863183 4.712476 2.593419 0.000000 10 H 3.400456 5.368214 4.584225 2.474730 0.000000 11 H 2.155370 4.584446 5.366083 4.298814 2.494445 12 H 1.090244 2.592769 4.709554 4.953418 4.298560 13 H 2.887424 1.079947 3.778733 5.366667 5.919991 14 H 4.469324 3.767856 1.078471 2.845311 4.971174 15 S 4.436067 2.361791 2.410000 4.921058 6.505685 16 O 5.209762 3.146840 3.192613 5.635448 7.254026 17 O 5.209176 3.146871 3.192646 5.634901 7.253224 18 H 4.469463 3.768376 1.078473 2.844668 4.970751 19 H 2.887032 1.079949 3.779254 5.366904 5.919896 11 12 13 14 15 11 H 0.000000 12 H 2.474079 0.000000 13 H 4.956047 2.826317 0.000000 14 H 5.925581 5.362225 4.186107 0.000000 15 S 6.490731 4.882545 2.753565 2.789582 0.000000 16 O 7.237294 5.593415 3.050289 3.091664 1.422070 17 O 7.236491 5.592866 3.730078 3.764642 1.422069 18 H 5.925492 5.362467 4.565160 1.820837 2.789639 19 H 4.955619 2.825670 1.818902 4.565159 2.753613 16 17 18 19 16 O 0.000000 17 O 2.533302 0.000000 18 H 3.764425 3.091856 0.000000 19 H 3.729853 3.050470 4.187365 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 0.813888 -0.700485 -0.000416 2 6 0 0.828629 0.716252 -0.000380 3 6 0 2.074679 1.381787 -0.000307 4 6 0 3.277838 0.682448 -0.000301 5 6 0 3.263453 -0.716347 -0.000338 6 6 0 2.046254 -1.391011 -0.000380 7 6 0 -0.378093 -1.543137 -0.000451 8 6 0 -0.346090 1.579699 -0.000375 9 1 0 2.089016 2.471935 -0.000273 10 1 0 4.224047 1.220563 -0.000269 11 1 0 4.198432 -1.273751 -0.000336 12 1 0 2.039020 -2.481231 -0.000404 13 1 0 -0.606458 -2.078653 -0.910044 14 1 0 -0.581874 2.107382 -0.910901 15 16 0 -2.166103 -0.000063 0.000503 16 8 0 -2.813145 -0.003030 -1.265834 17 8 0 -2.811914 -0.003106 1.267468 18 1 0 -0.581411 2.107961 0.909936 19 1 0 -0.606000 -2.079332 0.908858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367848 0.5737348 0.5116185 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 329.6592711986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000009 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) = 0.396741868161E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0012 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 0.000002579 0.000120851 -0.000001854 2 6 0.000002514 -0.000128030 -0.000001901 3 6 0.000042486 -0.000054107 0.000003596 4 6 -0.000036656 0.000019216 0.000000028 5 6 -0.000037489 -0.000019646 0.000000037 6 6 0.000044606 0.000053481 0.000003561 7 6 -0.053691346 0.045508344 0.000027491 8 6 -0.052538326 -0.046404702 0.000024670 9 1 0.000012514 0.000017268 -0.000000034 10 1 -0.000019861 -0.000003526 -0.000000227 11 1 -0.000020440 0.000004122 -0.000000233 12 1 0.000011415 -0.000015454 -0.000000051 13 1 -0.000020707 -0.000026254 0.000010051 14 1 -0.000020281 0.000033490 0.000009101 15 16 0.106363707 0.000880468 -0.000050664 16 8 -0.000031284 0.000003490 0.000031473 17 8 -0.000031463 0.000003503 -0.000032484 18 1 -0.000015663 0.000039475 -0.000010769 19 1 -0.000016305 -0.000031988 -0.000011791 ------------------------------------------------------------------- Cartesian Forces: Max 0.106363707 RMS 0.019277073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066865448 RMS 0.009230019 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.24D-06 DEPred=-9.95D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-03 DXNew= 1.4270D+00 1.5781D-02 Trust test= 1.24D+00 RLast= 5.26D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00439 0.01160 0.01389 0.01665 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03244 0.03799 0.05617 0.05744 0.05930 Eigenvalues --- 0.06307 0.06834 0.07696 0.07963 0.09486 Eigenvalues --- 0.10010 0.10643 0.11858 0.16000 0.16000 Eigenvalues --- 0.16050 0.17263 0.22000 0.22099 0.24293 Eigenvalues --- 0.24729 0.27273 0.32306 0.32494 0.32601 Eigenvalues --- 0.32602 0.32603 0.34873 0.34983 0.34986 Eigenvalues --- 0.35485 0.41337 0.41629 0.45035 0.46119 Eigenvalues --- 0.46984 0.59696 0.95519 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.96447881D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22567 -0.21404 -0.05242 0.04447 -0.00368 Iteration 1 RMS(Cart)= 0.00031922 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67739 -0.00631 0.00002 -0.00024 -0.00021 2.67718 R2 2.66950 -0.00037 -0.00001 0.00014 0.00013 2.66963 R3 2.75853 -0.00316 -0.00008 0.00014 0.00006 2.75859 R4 2.66952 -0.00037 -0.00002 0.00015 0.00013 2.66965 R5 2.75505 -0.00317 -0.00008 0.00016 0.00008 2.75514 R6 2.62982 0.00031 -0.00001 -0.00023 -0.00025 2.62958 R7 2.06026 0.00002 -0.00003 0.00006 0.00003 2.06029 R8 2.64348 0.00075 0.00006 -0.00004 0.00002 2.64350 R9 2.05701 -0.00002 0.00004 -0.00008 -0.00004 2.05697 R10 2.62987 0.00032 -0.00001 -0.00023 -0.00025 2.62963 R11 2.05701 -0.00002 0.00003 -0.00008 -0.00004 2.05697 R12 2.06026 0.00002 -0.00003 0.00006 0.00003 2.06029 R13 2.04080 0.00001 0.00000 0.00003 0.00002 2.04083 R14 4.46314 -0.06687 0.00000 0.00000 0.00000 4.46314 R15 2.04081 0.00001 0.00000 0.00003 0.00002 2.04083 R16 2.03802 0.00001 0.00000 0.00003 0.00004 2.03805 R17 4.55424 -0.06650 0.00000 0.00000 0.00000 4.55424 R18 2.03802 0.00001 0.00000 0.00004 0.00004 2.03806 R19 2.68732 -0.00001 -0.00008 0.00002 -0.00006 2.68726 R20 2.68732 -0.00001 -0.00008 0.00002 -0.00006 2.68726 A1 2.07113 0.00149 -0.00003 -0.00002 -0.00005 2.07108 A2 2.19656 -0.00681 0.00013 0.00011 0.00024 2.19680 A3 2.01549 0.00532 -0.00010 -0.00009 -0.00019 2.01530 A4 2.07177 0.00150 -0.00003 -0.00002 -0.00005 2.07171 A5 2.19424 -0.00684 0.00011 0.00013 0.00024 2.19448 A6 2.01718 0.00533 -0.00007 -0.00011 -0.00019 2.01699 A7 2.12451 -0.00134 0.00007 0.00000 0.00007 2.12458 A8 2.07451 0.00068 -0.00011 0.00006 -0.00005 2.07446 A9 2.08417 0.00066 0.00004 -0.00006 -0.00002 2.08414 A10 2.08703 -0.00016 -0.00004 0.00002 -0.00002 2.08701 A11 2.09798 0.00007 0.00009 0.00000 0.00009 2.09807 A12 2.09817 0.00009 -0.00005 -0.00002 -0.00007 2.09810 A13 2.08720 -0.00016 -0.00004 0.00002 -0.00002 2.08718 A14 2.09811 0.00009 -0.00005 -0.00002 -0.00007 2.09804 A15 2.09788 0.00007 0.00009 0.00000 0.00009 2.09797 A16 2.12474 -0.00133 0.00007 0.00000 0.00007 2.12481 A17 2.07490 0.00068 -0.00010 0.00005 -0.00005 2.07484 A18 2.08355 0.00066 0.00004 -0.00005 -0.00002 2.08354 A19 2.04759 0.00001 0.00006 0.00014 0.00020 2.04779 A20 1.81423 0.00001 -0.00019 -0.00019 -0.00038 1.81385 A21 2.04757 0.00001 0.00006 0.00012 0.00018 2.04775 A22 1.73577 -0.00001 0.00018 0.00000 0.00019 1.73596 A23 2.00242 -0.00002 -0.00024 -0.00017 -0.00041 2.00201 A24 1.73583 0.00000 0.00019 0.00004 0.00023 1.73605 A25 2.05549 0.00002 0.00003 0.00014 0.00018 2.05567 A26 1.79290 -0.00008 -0.00018 -0.00020 -0.00038 1.79252 A27 2.05546 0.00002 0.00003 0.00013 0.00016 2.05562 A28 1.72737 0.00002 0.00027 0.00002 0.00028 1.72765 A29 2.01005 -0.00003 -0.00028 -0.00019 -0.00047 2.00958 A30 1.72743 0.00003 0.00027 0.00005 0.00033 1.72775 A31 1.42685 0.01371 0.00013 0.00016 0.00028 1.42713 A32 1.92063 -0.00302 0.00010 0.00005 0.00015 1.92078 A33 1.92066 -0.00302 0.00011 0.00007 0.00017 1.92083 A34 1.92267 -0.00300 0.00016 -0.00003 0.00013 1.92279 A35 1.92270 -0.00299 0.00016 -0.00002 0.00015 1.92285 A36 2.19781 0.00233 -0.00042 -0.00011 -0.00054 2.19727 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D3 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 D9 1.89480 0.00000 0.00009 -0.00030 -0.00021 1.89459 D10 -0.00041 0.00000 -0.00004 -0.00025 -0.00029 -0.00070 D11 -1.89567 -0.00001 -0.00018 -0.00023 -0.00040 -1.89607 D12 -1.24682 0.00000 0.00009 -0.00032 -0.00023 -1.24706 D13 3.14115 0.00000 -0.00004 -0.00027 -0.00031 3.14084 D14 1.24590 -0.00001 -0.00018 -0.00024 -0.00042 1.24547 D15 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D19 -1.87465 0.00001 -0.00019 0.00030 0.00011 -1.87454 D20 0.00040 0.00000 0.00004 0.00025 0.00028 0.00069 D21 1.87552 0.00000 0.00027 0.00023 0.00050 1.87602 D22 1.26697 0.00001 -0.00018 0.00031 0.00013 1.26710 D23 -3.14116 0.00000 0.00004 0.00026 0.00031 -3.14086 D24 -1.26604 0.00000 0.00027 0.00025 0.00052 -1.26552 D25 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D26 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D36 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D37 0.00043 0.00000 0.00004 0.00027 0.00031 0.00074 D38 1.89467 0.00151 0.00025 0.00028 0.00053 1.89520 D39 -1.89383 -0.00151 -0.00017 0.00023 0.00006 -1.89377 D40 -2.11807 -0.00001 -0.00003 0.00018 0.00015 -2.11793 D41 -0.22384 0.00150 0.00017 0.00020 0.00037 -0.22347 D42 2.27084 -0.00153 -0.00025 0.00014 -0.00010 2.27074 D43 2.11893 0.00001 0.00012 0.00034 0.00046 2.11940 D44 -2.27002 0.00153 0.00033 0.00036 0.00068 -2.26933 D45 0.22467 -0.00150 -0.00009 0.00031 0.00022 0.22488 D46 -0.00043 0.00000 -0.00004 -0.00026 -0.00031 -0.00074 D47 -1.89243 -0.00152 -0.00019 -0.00037 -0.00056 -1.89299 D48 1.89159 0.00152 0.00011 -0.00014 -0.00003 1.89156 D49 2.11632 0.00001 0.00003 -0.00017 -0.00014 2.11618 D50 0.22432 -0.00151 -0.00012 -0.00028 -0.00039 0.22393 D51 -2.27484 0.00153 0.00019 -0.00005 0.00014 -2.27470 D52 -2.11718 -0.00001 -0.00012 -0.00035 -0.00047 -2.11765 D53 2.27401 -0.00153 -0.00027 -0.00046 -0.00072 2.27329 D54 -0.22515 0.00151 0.00004 -0.00023 -0.00020 -0.22535 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.420317D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 -DE/DX = -0.0063 ! ! R2 R(1,6) 1.4126 -DE/DX = -0.0004 ! ! R3 R(1,7) 1.4598 -DE/DX = -0.0032 ! ! R4 R(2,3) 1.4126 -DE/DX = -0.0004 ! ! R5 R(2,8) 1.4579 -DE/DX = -0.0032 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0003 ! ! R7 R(3,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0008 ! ! R9 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3917 -DE/DX = 0.0003 ! ! R11 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3618 -DE/DX = -0.0669 ! ! R15 R(7,19) 1.0799 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0785 -DE/DX = 0.0 ! ! R17 R(8,15) 2.41 -DE/DX = -0.0665 ! ! R18 R(8,18) 1.0785 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4221 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4221 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6669 -DE/DX = 0.0015 ! ! A2 A(2,1,7) 125.8539 -DE/DX = -0.0068 ! ! A3 A(6,1,7) 115.4792 -DE/DX = 0.0053 ! ! A4 A(1,2,3) 118.7035 -DE/DX = 0.0015 ! ! A5 A(1,2,8) 125.7207 -DE/DX = -0.0068 ! ! A6 A(3,2,8) 115.5758 -DE/DX = 0.0053 ! ! A7 A(2,3,4) 121.7252 -DE/DX = -0.0013 ! ! A8 A(2,3,9) 118.8609 -DE/DX = 0.0007 ! ! A9 A(4,3,9) 119.4139 -DE/DX = 0.0007 ! ! A10 A(3,4,5) 119.5782 -DE/DX = -0.0002 ! ! A11 A(3,4,10) 120.2054 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 120.2164 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.5878 -DE/DX = -0.0002 ! ! A14 A(4,5,11) 120.2128 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 120.1995 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.7384 -DE/DX = -0.0013 ! ! A17 A(1,6,12) 118.8828 -DE/DX = 0.0007 ! ! A18 A(5,6,12) 119.3787 -DE/DX = 0.0007 ! ! A19 A(1,7,13) 117.3184 -DE/DX = 0.0 ! ! A20 A(1,7,15) 103.9477 -DE/DX = 0.0 ! ! A21 A(1,7,19) 117.3169 -DE/DX = 0.0 ! ! A22 A(13,7,15) 99.4525 -DE/DX = 0.0 ! ! A23 A(13,7,19) 114.7303 -DE/DX = 0.0 ! ! A24 A(15,7,19) 99.4555 -DE/DX = 0.0 ! ! A25 A(2,8,14) 117.771 -DE/DX = 0.0 ! ! A26 A(2,8,15) 102.7254 -DE/DX = -0.0001 ! ! A27 A(2,8,18) 117.7695 -DE/DX = 0.0 ! ! A28 A(14,8,15) 98.9708 -DE/DX = 0.0 ! ! A29 A(14,8,18) 115.1672 -DE/DX = 0.0 ! ! A30 A(15,8,18) 98.9743 -DE/DX = 0.0 ! ! A31 A(7,15,8) 81.7524 -DE/DX = 0.0137 ! ! A32 A(7,15,16) 110.0438 -DE/DX = -0.003 ! ! A33 A(7,15,17) 110.0456 -DE/DX = -0.003 ! ! A34 A(8,15,16) 110.1608 -DE/DX = -0.003 ! ! A35 A(8,15,17) 110.1627 -DE/DX = -0.003 ! ! A36 A(16,15,17) 125.9252 -DE/DX = 0.0023 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9984 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.998 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9998 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0014 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 108.564 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0234 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -108.6137 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -71.4378 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9748 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 71.3846 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9997 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0012 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -107.4097 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.023 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 107.4593 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 72.592 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9752 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -72.539 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0014 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9984 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0004 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9998 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0014 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9997 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9985 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0249 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 108.5565 -DE/DX = 0.0015 ! ! D39 D(1,7,15,17) -108.5087 -DE/DX = -0.0015 ! ! D40 D(13,7,15,8) -121.3567 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -12.8251 -DE/DX = 0.0015 ! ! D42 D(13,7,15,17) 130.1097 -DE/DX = -0.0015 ! ! D43 D(19,7,15,8) 121.406 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -130.0624 -DE/DX = 0.0015 ! ! D45 D(19,7,15,17) 12.8724 -DE/DX = -0.0015 ! ! D46 D(2,8,15,7) -0.0249 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -108.4283 -DE/DX = -0.0015 ! ! D48 D(2,8,15,17) 108.3804 -DE/DX = 0.0015 ! ! D49 D(14,8,15,7) 121.2562 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 12.8527 -DE/DX = -0.0015 ! ! D51 D(14,8,15,17) -130.3386 -DE/DX = 0.0015 ! ! D52 D(18,8,15,7) -121.3055 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 130.291 -DE/DX = -0.0015 ! ! D54 D(18,8,15,17) -12.9003 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995009 -0.685106 -0.000316 2 6 0 0.997326 0.731706 -0.000280 3 6 0 2.237492 1.408142 -0.000206 4 6 0 3.446737 0.719380 -0.000200 5 6 0 3.444618 -0.679488 -0.000238 6 6 0 2.233383 -1.364799 -0.000280 7 6 0 -0.189537 -1.538178 -0.000351 8 6 0 -0.184919 1.584819 -0.000275 9 1 0 2.242269 2.498374 -0.000173 10 1 0 4.388191 1.265771 -0.000169 11 1 0 4.384449 -1.228671 -0.000236 12 1 0 2.235709 -2.455040 -0.000304 13 1 0 -0.413198 -2.075675 -0.909943 14 1 0 -0.425321 2.110414 -0.910800 15 16 0 -1.991010 -0.010842 0.000603 16 8 0 -2.638000 -0.019482 -1.265734 17 8 0 -2.636769 -0.019548 1.267568 18 1 0 -0.424863 2.110997 0.910037 19 1 0 -0.412734 -2.076350 0.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416814 0.000000 3 C 2.434225 1.412649 0.000000 4 C 2.825518 2.449442 1.391642 0.000000 5 C 2.449616 2.825014 2.411504 1.398869 0.000000 6 C 1.412639 2.433756 2.772944 2.411645 1.391670 7 C 1.459754 2.561448 3.817234 4.280077 3.734225 8 C 2.558279 1.457911 2.428845 3.733351 4.277923 9 H 3.419094 2.161250 1.090242 2.148386 3.397712 10 H 3.914027 3.432665 2.155406 1.088521 2.162027 11 H 3.432749 3.913525 3.400325 2.161991 1.088524 12 H 2.161481 3.418909 3.863183 3.397578 2.148034 13 H 2.178107 3.270849 4.471103 4.851707 4.202339 14 H 3.265158 2.180324 2.900507 4.213906 4.856862 15 S 3.061199 3.079209 4.460240 5.486558 5.476599 16 O 3.904241 3.921895 5.235466 6.258716 6.247827 17 O 3.903884 3.921539 5.234880 6.257979 6.247089 18 H 3.265420 2.180308 2.900118 4.213599 4.856778 19 H 2.178091 3.271110 4.471238 4.851618 4.202027 6 7 8 9 10 6 C 0.000000 7 C 2.429115 0.000000 8 C 3.814240 3.123000 0.000000 9 H 3.863183 4.712476 2.593419 0.000000 10 H 3.400456 5.368214 4.584225 2.474730 0.000000 11 H 2.155370 4.584446 5.366083 4.298814 2.494445 12 H 1.090244 2.592769 4.709554 4.953418 4.298560 13 H 2.887424 1.079947 3.778733 5.366667 5.919991 14 H 4.469324 3.767856 1.078471 2.845311 4.971174 15 S 4.436067 2.361791 2.410000 4.921058 6.505685 16 O 5.209762 3.146840 3.192613 5.635448 7.254026 17 O 5.209176 3.146871 3.192646 5.634901 7.253224 18 H 4.469463 3.768376 1.078473 2.844668 4.970751 19 H 2.887032 1.079949 3.779254 5.366904 5.919896 11 12 13 14 15 11 H 0.000000 12 H 2.474079 0.000000 13 H 4.956047 2.826317 0.000000 14 H 5.925581 5.362225 4.186107 0.000000 15 S 6.490731 4.882545 2.753565 2.789582 0.000000 16 O 7.237294 5.593415 3.050289 3.091664 1.422070 17 O 7.236491 5.592866 3.730078 3.764642 1.422069 18 H 5.925492 5.362467 4.565160 1.820837 2.789639 19 H 4.955619 2.825670 1.818902 4.565159 2.753613 16 17 18 19 16 O 0.000000 17 O 2.533302 0.000000 18 H 3.764425 3.091856 0.000000 19 H 3.729853 3.050470 4.187365 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 0.813888 -0.700485 -0.000416 2 6 0 0.828629 0.716252 -0.000380 3 6 0 2.074679 1.381787 -0.000307 4 6 0 3.277838 0.682448 -0.000301 5 6 0 3.263453 -0.716347 -0.000338 6 6 0 2.046254 -1.391011 -0.000380 7 6 0 -0.378093 -1.543137 -0.000451 8 6 0 -0.346090 1.579699 -0.000375 9 1 0 2.089016 2.471935 -0.000273 10 1 0 4.224047 1.220563 -0.000269 11 1 0 4.198432 -1.273751 -0.000336 12 1 0 2.039020 -2.481231 -0.000404 13 1 0 -0.606458 -2.078653 -0.910044 14 1 0 -0.581874 2.107382 -0.910901 15 16 0 -2.166103 -0.000063 0.000503 16 8 0 -2.813145 -0.003030 -1.265834 17 8 0 -2.811914 -0.003106 1.267468 18 1 0 -0.581411 2.107961 0.909936 19 1 0 -0.606000 -2.079332 0.908858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367848 0.5737348 0.5116185 ********************************************************************** 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 -- -1.19564 -1.10771 -1.10333 -0.99749 -0.98867 Alpha occ. eigenvalues -- -0.88766 -0.85287 -0.78007 -0.74347 -0.73123 Alpha occ. eigenvalues -- -0.63007 -0.58324 -0.58243 -0.57851 -0.55783 Alpha occ. eigenvalues -- -0.55394 -0.54549 -0.54008 -0.52422 -0.52271 Alpha occ. eigenvalues -- -0.46981 -0.45978 -0.45851 -0.45342 -0.45027 Alpha occ. eigenvalues -- -0.39187 -0.35841 -0.34794 -0.32021 Alpha virt. eigenvalues -- -0.07602 0.00484 0.00514 0.00740 0.05470 Alpha virt. eigenvalues -- 0.08914 0.09680 0.13608 0.15014 0.16251 Alpha virt. eigenvalues -- 0.17577 0.17764 0.17822 0.18442 0.20217 Alpha virt. eigenvalues -- 0.20408 0.20639 0.21088 0.21816 0.21927 Alpha virt. eigenvalues -- 0.22107 0.22263 0.22831 0.26152 0.26585 Alpha virt. eigenvalues -- 0.26791 0.28486 0.30956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.492216 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.484598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848247 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848449 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832610 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.292515 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.716726 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.716715 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832620 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831423 Mulliken charges: 1 1 C 0.026727 2 C 0.026212 3 C -0.166550 4 C -0.143554 5 C -0.143403 6 C -0.167378 7 C -0.492216 8 C -0.484598 9 H 0.151753 10 H 0.147763 11 H 0.147716 12 H 0.151551 13 H 0.168588 14 H 0.167390 15 S 1.707485 16 O -0.716726 17 O -0.716715 18 H 0.167380 19 H 0.168577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026727 2 C 0.026212 3 C -0.014797 4 C 0.004209 5 C 0.004313 6 C -0.015828 7 C -0.155051 8 C -0.149829 15 S 1.707485 16 O -0.716726 17 O -0.716715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0415 Y= -0.0099 Z= -0.0013 Tot= 3.0415 N-N= 3.296592711986D+02 E-N=-5.876689070448D+02 KE=-3.413647739813D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.9950093559,-0.6851062267,-0.000315 8515|C,0.9973262859,0.7317057052,-0.0002796379|C,2.23749225,1.40814229 33,-0.0002063528|C,3.4467374769,0.7193798795,-0.0002003245|C,3.4446184 819,-0.6794876772,-0.0002379079|C,2.2333825134,-1.3647989286,-0.000279 8952|C,-0.1895371147,-1.5381776415,-0.0003507218|C,-0.1849186228,1.584 8188052,-0.0002750481|H,2.2422693438,2.4983738947,-0.000172787|H,4.388 1910223,1.2657714522,-0.0001689624|H,4.3844492953,-1.2286709405,-0.000 2361514|H,2.2357085629,-2.4550400576,-0.0003036463|H,-0.4131977977,-2. 0756751541,-0.9099434017|H,-0.4253209742,2.1104144288,-0.9108004073|S, -1.9910095379,-0.0108422801,0.0006034304|O,-2.6380003018,-0.0194822472 ,-1.2657338754|O,-2.6367687047,-0.0195481332,1.2675678016|H,-0.4248630 451,2.1109966251,0.9100365418|H,-0.4127338196,-2.0763502474,0.90895852 73||Version=EM64W-G09RevD.01|State=1-A|HF=0.0396742|RMSD=3.417e-009|RM SF=1.928e-002|Dipole=1.1965949,0.0066174,-0.0005046|PG=C01 [X(C8H8O2S1 )]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:38:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9950093559,-0.6851062267,-0.0003158515 C,0,0.9973262859,0.7317057052,-0.0002796379 C,0,2.23749225,1.4081422933,-0.0002063528 C,0,3.4467374769,0.7193798795,-0.0002003245 C,0,3.4446184819,-0.6794876772,-0.0002379079 C,0,2.2333825134,-1.3647989286,-0.0002798952 C,0,-0.1895371147,-1.5381776415,-0.0003507218 C,0,-0.1849186228,1.5848188052,-0.0002750481 H,0,2.2422693438,2.4983738947,-0.000172787 H,0,4.3881910223,1.2657714522,-0.0001689624 H,0,4.3844492953,-1.2286709405,-0.0002361514 H,0,2.2357085629,-2.4550400576,-0.0003036463 H,0,-0.4131977977,-2.0756751541,-0.9099434017 H,0,-0.4253209742,2.1104144288,-0.9108004073 S,0,-1.9910095379,-0.0108422801,0.0006034304 O,0,-2.6380003018,-0.0194822472,-1.2657338754 O,0,-2.6367687047,-0.0195481332,1.2675678016 H,0,-0.4248630451,2.1109966251,0.9100365418 H,0,-0.4127338196,-2.0763502474,0.9089585273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4126 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4598 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3618 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0785 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.41 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 1.0785 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6669 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8539 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7035 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.7207 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.5758 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7252 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8609 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.4139 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5782 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2054 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2164 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5878 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2128 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1995 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7384 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8828 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3787 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.3184 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.9477 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.3169 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 99.4525 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 114.7303 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 99.4555 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.771 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.7254 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.7695 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.9708 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.1672 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.9743 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.7524 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.0438 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.0456 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1608 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1627 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 125.9252 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9984 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0014 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 108.564 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0234 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -108.6137 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -71.4378 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9748 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 71.3846 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0012 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.4097 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.023 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.4593 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.592 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9752 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.539 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9984 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9998 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0014 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9985 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0249 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.5565 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.5087 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3567 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.8251 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.1097 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.406 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -130.0624 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 12.8724 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0249 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.4283 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.3804 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.2562 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.8527 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.3386 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3055 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 130.291 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -12.9003 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 0.995009 -0.685106 -0.000316 2 6 0 0.997326 0.731706 -0.000280 3 6 0 2.237492 1.408142 -0.000206 4 6 0 3.446737 0.719380 -0.000200 5 6 0 3.444618 -0.679488 -0.000238 6 6 0 2.233383 -1.364799 -0.000280 7 6 0 -0.189537 -1.538178 -0.000351 8 6 0 -0.184919 1.584819 -0.000275 9 1 0 2.242269 2.498374 -0.000173 10 1 0 4.388191 1.265771 -0.000169 11 1 0 4.384449 -1.228671 -0.000236 12 1 0 2.235709 -2.455040 -0.000304 13 1 0 -0.413198 -2.075675 -0.909943 14 1 0 -0.425321 2.110414 -0.910800 15 16 0 -1.991010 -0.010842 0.000603 16 8 0 -2.638000 -0.019482 -1.265734 17 8 0 -2.636769 -0.019548 1.267568 18 1 0 -0.424863 2.110997 0.910037 19 1 0 -0.412734 -2.076350 0.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416814 0.000000 3 C 2.434225 1.412649 0.000000 4 C 2.825518 2.449442 1.391642 0.000000 5 C 2.449616 2.825014 2.411504 1.398869 0.000000 6 C 1.412639 2.433756 2.772944 2.411645 1.391670 7 C 1.459754 2.561448 3.817234 4.280077 3.734225 8 C 2.558279 1.457911 2.428845 3.733351 4.277923 9 H 3.419094 2.161250 1.090242 2.148386 3.397712 10 H 3.914027 3.432665 2.155406 1.088521 2.162027 11 H 3.432749 3.913525 3.400325 2.161991 1.088524 12 H 2.161481 3.418909 3.863183 3.397578 2.148034 13 H 2.178107 3.270849 4.471103 4.851707 4.202339 14 H 3.265158 2.180324 2.900507 4.213906 4.856862 15 S 3.061199 3.079209 4.460240 5.486558 5.476599 16 O 3.904241 3.921895 5.235466 6.258716 6.247827 17 O 3.903884 3.921539 5.234880 6.257979 6.247089 18 H 3.265420 2.180308 2.900118 4.213599 4.856778 19 H 2.178091 3.271110 4.471238 4.851618 4.202027 6 7 8 9 10 6 C 0.000000 7 C 2.429115 0.000000 8 C 3.814240 3.123000 0.000000 9 H 3.863183 4.712476 2.593419 0.000000 10 H 3.400456 5.368214 4.584225 2.474730 0.000000 11 H 2.155370 4.584446 5.366083 4.298814 2.494445 12 H 1.090244 2.592769 4.709554 4.953418 4.298560 13 H 2.887424 1.079947 3.778733 5.366667 5.919991 14 H 4.469324 3.767856 1.078471 2.845311 4.971174 15 S 4.436067 2.361791 2.410000 4.921058 6.505685 16 O 5.209762 3.146840 3.192613 5.635448 7.254026 17 O 5.209176 3.146871 3.192646 5.634901 7.253224 18 H 4.469463 3.768376 1.078473 2.844668 4.970751 19 H 2.887032 1.079949 3.779254 5.366904 5.919896 11 12 13 14 15 11 H 0.000000 12 H 2.474079 0.000000 13 H 4.956047 2.826317 0.000000 14 H 5.925581 5.362225 4.186107 0.000000 15 S 6.490731 4.882545 2.753565 2.789582 0.000000 16 O 7.237294 5.593415 3.050289 3.091664 1.422070 17 O 7.236491 5.592866 3.730078 3.764642 1.422069 18 H 5.925492 5.362467 4.565160 1.820837 2.789639 19 H 4.955619 2.825670 1.818902 4.565159 2.753613 16 17 18 19 16 O 0.000000 17 O 2.533302 0.000000 18 H 3.764425 3.091856 0.000000 19 H 3.729853 3.050470 4.187365 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 0.813888 -0.700485 -0.000416 2 6 0 0.828629 0.716252 -0.000380 3 6 0 2.074679 1.381787 -0.000307 4 6 0 3.277838 0.682448 -0.000301 5 6 0 3.263453 -0.716347 -0.000338 6 6 0 2.046254 -1.391011 -0.000380 7 6 0 -0.378093 -1.543137 -0.000451 8 6 0 -0.346090 1.579699 -0.000375 9 1 0 2.089016 2.471935 -0.000273 10 1 0 4.224047 1.220563 -0.000269 11 1 0 4.198432 -1.273751 -0.000336 12 1 0 2.039020 -2.481231 -0.000404 13 1 0 -0.606458 -2.078653 -0.910044 14 1 0 -0.581874 2.107382 -0.910901 15 16 0 -2.166103 -0.000063 0.000503 16 8 0 -2.813145 -0.003030 -1.265834 17 8 0 -2.811914 -0.003106 1.267468 18 1 0 -0.581411 2.107961 0.909936 19 1 0 -0.606000 -2.079332 0.908858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367848 0.5737348 0.5116185 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 329.6592711986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS minimum.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) = 0.396741868173E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0012 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=3.44D-01 Max=7.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.11D-02 Max=1.13D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.88D-02 Max=2.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=4.55D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.70D-04 Max=2.48D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=7.78D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=2.39D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=5.81D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.85D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=5.13D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.38D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=2.70D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.79D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 125.33 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 -- -1.19564 -1.10771 -1.10333 -0.99749 -0.98867 Alpha occ. eigenvalues -- -0.88766 -0.85287 -0.78007 -0.74347 -0.73123 Alpha occ. eigenvalues -- -0.63007 -0.58324 -0.58243 -0.57851 -0.55783 Alpha occ. eigenvalues -- -0.55394 -0.54549 -0.54008 -0.52422 -0.52271 Alpha occ. eigenvalues -- -0.46981 -0.45978 -0.45851 -0.45342 -0.45027 Alpha occ. eigenvalues -- -0.39187 -0.35841 -0.34794 -0.32021 Alpha virt. eigenvalues -- -0.07602 0.00484 0.00514 0.00740 0.05470 Alpha virt. eigenvalues -- 0.08914 0.09680 0.13608 0.15014 0.16251 Alpha virt. eigenvalues -- 0.17577 0.17764 0.17822 0.18442 0.20217 Alpha virt. eigenvalues -- 0.20408 0.20639 0.21088 0.21816 0.21927 Alpha virt. eigenvalues -- 0.22107 0.22263 0.22831 0.26152 0.26585 Alpha virt. eigenvalues -- 0.26791 0.28486 0.30956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.492216 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.484598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848247 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848449 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832610 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.292515 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.716726 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.716715 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832620 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831423 Mulliken charges: 1 1 C 0.026727 2 C 0.026212 3 C -0.166550 4 C -0.143554 5 C -0.143403 6 C -0.167378 7 C -0.492216 8 C -0.484598 9 H 0.151753 10 H 0.147763 11 H 0.147716 12 H 0.151551 13 H 0.168588 14 H 0.167390 15 S 1.707485 16 O -0.716726 17 O -0.716715 18 H 0.167380 19 H 0.168577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026727 2 C 0.026212 3 C -0.014797 4 C 0.004209 5 C 0.004313 6 C -0.015828 7 C -0.155051 8 C -0.149829 15 S 1.707485 16 O -0.716726 17 O -0.716715 APT charges: 1 1 C -0.086682 2 C -0.084578 3 C -0.153397 4 C -0.199285 5 C -0.199981 6 C -0.150018 7 C -0.314297 8 C -0.289081 9 H 0.182416 10 H 0.191384 11 H 0.191335 12 H 0.180149 13 H 0.134288 14 H 0.129101 15 S 2.566848 16 O -1.180882 17 O -1.180816 18 H 0.129184 19 H 0.134370 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086682 2 C -0.084578 3 C 0.029019 4 C -0.007901 5 C -0.008647 6 C 0.030132 7 C -0.045639 8 C -0.030796 15 S 2.566848 16 O -1.180882 17 O -1.180816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0415 Y= -0.0099 Z= -0.0013 Tot= 3.0415 N-N= 3.296592711986D+02 E-N=-5.876689070217D+02 KE=-3.413647740207D+01 Exact polarizability: 185.492 3.047 139.672 -0.022 0.001 50.815 Approx polarizability: 127.727 2.505 126.931 -0.009 0.001 44.223 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 --- -287.4228 -53.4231 -49.4056 0.0081 0.0272 0.0422 Low frequencies --- 73.7161 80.4282 87.6882 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.2690138 99.5012052 50.5153113 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 -- -287.4223 -12.1086 58.0227 Red. masses -- 13.4728 7.0138 4.4307 Frc consts -- 0.6558 0.0006 0.0088 IR Inten -- 0.6740 0.2028 3.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.10 0.17 0.00 0.00 0.00 -0.10 2 6 0.11 0.02 0.00 0.08 0.17 0.00 0.00 0.00 -0.10 3 6 0.14 -0.01 0.00 0.15 0.03 0.00 0.00 0.00 0.06 4 6 0.13 0.00 0.00 0.07 -0.10 0.00 0.00 0.00 0.16 5 6 0.12 0.00 0.00 -0.09 -0.10 0.00 0.00 0.00 0.15 6 6 0.13 0.01 0.00 -0.17 0.04 0.00 0.00 0.00 0.05 7 6 0.36 -0.27 0.00 -0.21 0.29 0.00 0.00 0.00 -0.22 8 6 0.40 0.31 0.00 0.19 0.28 0.00 0.00 0.00 -0.22 9 1 0.15 -0.01 0.00 0.27 0.03 0.00 0.00 0.00 0.08 10 1 0.13 -0.01 0.00 0.14 -0.21 0.00 0.00 0.00 0.23 11 1 0.12 -0.01 0.00 -0.16 -0.21 0.00 0.00 0.00 0.23 12 1 0.13 0.01 0.00 -0.28 0.04 0.00 0.00 0.00 0.07 13 1 0.14 -0.07 -0.04 -0.11 0.20 0.01 -0.05 0.20 -0.33 14 1 0.16 0.10 -0.04 0.11 0.21 -0.01 -0.06 -0.21 -0.33 15 16 -0.41 -0.01 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 16 8 -0.19 -0.01 -0.08 0.01 -0.20 0.00 -0.20 0.00 0.10 17 8 -0.19 -0.01 0.08 0.01 -0.20 0.00 0.20 0.00 0.10 18 1 0.17 0.10 0.04 0.11 0.21 0.01 0.06 0.21 -0.33 19 1 0.14 -0.07 0.04 -0.11 0.20 -0.01 0.05 -0.20 -0.33 4 5 6 A A A Frequencies -- 103.8286 184.4776 195.1568 Red. masses -- 6.0533 4.3789 3.0258 Frc consts -- 0.0384 0.0878 0.0679 IR Inten -- 0.0007 5.4853 0.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.03 2 6 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.01 3 6 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.08 5 6 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.09 6 6 0.00 0.00 -0.25 0.00 0.00 0.04 0.00 0.00 -0.10 7 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.23 8 6 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.18 9 1 0.00 0.00 0.44 0.00 0.00 -0.09 0.00 0.00 0.16 10 1 0.00 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 0.17 11 1 0.00 0.00 -0.31 0.00 0.00 0.03 0.00 0.00 -0.19 12 1 0.00 0.00 -0.44 0.00 0.00 0.05 0.00 0.00 -0.18 13 1 -0.06 -0.05 0.08 0.17 -0.21 0.14 0.00 -0.29 0.41 14 1 0.07 -0.03 -0.06 0.16 0.36 0.36 0.07 -0.15 -0.28 15 16 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.03 16 8 -0.01 -0.32 0.00 -0.26 -0.04 -0.02 -0.06 0.14 -0.01 17 8 0.01 0.32 0.00 0.26 0.04 -0.02 0.06 -0.14 -0.01 18 1 -0.07 0.03 -0.06 -0.16 -0.36 0.36 -0.07 0.15 -0.28 19 1 0.06 0.05 0.08 -0.17 0.21 0.14 0.00 0.29 0.41 7 8 9 A A A Frequencies -- 222.4263 294.1520 345.9653 Red. masses -- 2.7296 10.1157 17.3345 Frc consts -- 0.0796 0.5157 1.2224 IR Inten -- 4.0648 24.4739 250.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.16 0.01 0.00 0.07 -0.10 0.00 2 6 0.00 0.00 0.15 0.17 0.00 0.00 -0.08 -0.10 0.00 3 6 0.00 0.00 0.16 0.16 0.01 0.00 -0.10 -0.08 0.00 4 6 0.00 0.00 -0.16 0.17 -0.01 0.00 -0.07 -0.03 0.00 5 6 0.00 0.00 -0.16 0.17 -0.01 0.00 0.06 -0.03 0.00 6 6 0.00 0.00 0.16 0.15 -0.01 0.00 0.09 -0.08 0.00 7 6 0.00 0.00 -0.07 -0.07 0.29 0.00 0.06 0.03 0.00 8 6 0.00 0.00 -0.07 -0.07 -0.28 0.00 -0.05 0.04 0.00 9 1 0.00 0.00 0.30 0.16 0.00 0.00 -0.11 -0.08 0.00 10 1 0.00 0.00 -0.38 0.17 -0.01 0.00 -0.11 0.05 0.00 11 1 0.00 0.00 -0.38 0.16 -0.02 0.00 0.10 0.05 0.00 12 1 0.00 0.00 0.30 0.14 0.00 0.00 0.10 -0.08 0.00 13 1 0.05 0.21 -0.21 -0.02 0.23 0.01 -0.15 0.14 0.01 14 1 0.05 -0.22 -0.21 -0.02 -0.22 0.01 0.13 0.13 -0.01 15 16 0.00 0.00 -0.02 0.04 0.01 0.00 -0.01 0.55 0.00 16 8 -0.01 0.00 -0.01 -0.38 -0.02 0.19 0.02 -0.44 -0.02 17 8 0.01 0.00 -0.01 -0.38 -0.02 -0.19 0.02 -0.44 0.02 18 1 -0.05 0.22 -0.21 -0.02 -0.22 -0.01 0.14 0.13 0.01 19 1 -0.05 -0.21 -0.21 -0.02 0.23 -0.01 -0.15 0.14 -0.01 10 11 12 A A A Frequencies -- 406.1745 421.1919 427.1631 Red. masses -- 2.3760 6.7626 4.8722 Frc consts -- 0.2310 0.7068 0.5238 IR Inten -- 10.3459 111.4015 21.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.08 -0.11 0.00 0.01 0.21 0.00 2 6 0.00 0.00 0.20 -0.06 -0.11 0.00 -0.06 0.21 0.00 3 6 0.00 0.00 -0.14 -0.11 -0.01 0.00 0.05 0.02 0.00 4 6 0.00 0.00 0.05 -0.09 0.08 0.00 -0.03 -0.16 0.00 5 6 0.00 0.00 0.04 -0.08 0.08 0.00 -0.04 -0.16 0.00 6 6 0.00 0.00 -0.14 -0.02 -0.01 0.00 -0.10 0.02 0.00 7 6 0.00 0.00 -0.03 -0.01 -0.21 0.00 0.30 -0.15 0.00 8 6 0.00 0.00 -0.04 0.25 0.27 0.00 -0.20 0.05 0.00 9 1 0.00 0.00 -0.51 -0.20 -0.01 0.00 0.23 0.01 0.00 10 1 0.00 0.00 0.08 -0.11 0.12 0.00 0.01 -0.23 0.00 11 1 0.00 0.00 0.08 -0.04 0.13 0.00 -0.08 -0.22 0.00 12 1 0.00 0.00 -0.51 0.08 -0.02 0.00 -0.27 0.02 0.00 13 1 0.13 0.18 -0.18 0.00 -0.24 0.01 0.36 -0.15 -0.01 14 1 0.14 -0.18 -0.18 0.33 0.30 0.00 -0.24 0.06 0.01 15 16 0.00 0.00 0.00 0.21 0.00 0.00 0.08 0.02 0.00 16 8 0.00 0.00 0.00 -0.14 0.00 0.18 -0.05 -0.02 0.06 17 8 0.00 0.00 0.00 -0.14 0.00 -0.18 -0.05 -0.02 -0.06 18 1 -0.14 0.18 -0.18 0.32 0.30 0.00 -0.25 0.06 -0.01 19 1 -0.13 -0.18 -0.18 0.00 -0.24 -0.01 0.36 -0.15 0.01 13 14 15 A A A Frequencies -- 452.0760 536.1855 571.6894 Red. masses -- 2.3486 6.1996 6.7773 Frc consts -- 0.2828 1.0501 1.3050 IR Inten -- 0.0004 16.3184 0.1140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.21 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.13 0.21 0.00 0.00 0.17 0.00 0.00 3 6 0.00 0.00 0.09 0.20 0.12 0.00 -0.04 0.35 0.00 4 6 0.00 0.00 -0.19 0.19 0.12 0.00 -0.28 0.02 0.00 5 6 0.00 0.00 0.19 -0.21 0.13 0.00 -0.27 -0.02 0.00 6 6 0.00 0.00 -0.09 -0.20 0.12 0.00 -0.04 -0.35 0.00 7 6 0.00 0.00 0.00 -0.05 -0.26 0.00 0.14 0.11 0.00 8 6 0.00 0.00 0.00 0.06 -0.25 0.00 0.14 -0.11 0.00 9 1 0.00 0.00 0.20 0.11 0.12 0.00 -0.06 0.33 0.00 10 1 0.00 0.00 -0.55 0.29 -0.07 0.00 -0.14 -0.20 0.00 11 1 0.00 0.00 0.55 -0.30 -0.06 0.00 -0.13 0.20 0.00 12 1 0.00 0.00 -0.21 -0.11 0.11 0.00 -0.06 -0.33 0.00 13 1 -0.08 -0.15 0.12 -0.02 -0.28 0.01 0.13 0.14 -0.01 14 1 0.08 -0.16 -0.12 0.02 -0.27 -0.01 0.13 -0.13 -0.01 15 16 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 18 1 -0.08 0.16 -0.12 0.02 -0.27 0.01 0.13 -0.13 0.01 19 1 0.08 0.15 0.12 -0.02 -0.28 -0.01 0.13 0.14 0.01 16 17 18 A A A Frequencies -- 602.6144 623.7474 713.6239 Red. masses -- 1.3088 1.9719 1.2961 Frc consts -- 0.2800 0.4520 0.3889 IR Inten -- 9.0624 0.7490 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 2 6 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 0.09 3 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 4 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.02 7 6 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.07 8 6 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 0.00 0.00 -0.10 0.00 0.00 -0.31 0.00 0.00 -0.14 10 1 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 0.03 11 1 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.03 12 1 0.00 0.00 0.02 0.00 0.00 0.34 0.00 0.00 0.15 13 1 -0.28 0.22 0.02 0.10 -0.45 0.15 -0.41 0.35 -0.03 14 1 -0.39 -0.44 -0.05 0.12 -0.22 -0.14 0.34 0.25 0.01 15 16 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 0.01 0.00 17 8 0.03 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 18 1 0.39 0.44 -0.05 -0.12 0.22 -0.14 -0.34 -0.25 0.01 19 1 0.28 -0.22 0.02 -0.10 0.45 0.15 0.41 -0.35 -0.03 19 20 21 A A A Frequencies -- 792.4663 830.6139 868.6144 Red. masses -- 1.1538 6.3228 3.4881 Frc consts -- 0.4269 2.5701 1.5506 IR Inten -- 65.4558 2.2963 2.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.10 -0.03 0.00 -0.04 0.14 0.00 2 6 0.00 0.00 -0.02 -0.11 -0.03 0.00 -0.04 -0.14 0.00 3 6 0.00 0.00 0.05 0.05 -0.26 0.00 -0.08 -0.17 0.00 4 6 0.00 0.00 0.06 0.31 0.18 0.00 -0.07 0.01 0.00 5 6 0.00 0.00 0.06 -0.31 0.18 0.00 -0.07 -0.01 0.00 6 6 0.00 0.00 0.05 -0.06 -0.26 0.00 -0.07 0.18 0.00 7 6 0.00 0.00 -0.02 0.14 0.11 0.00 0.16 0.15 0.00 8 6 0.00 0.00 -0.02 -0.14 0.11 0.00 0.16 -0.16 0.00 9 1 0.00 0.00 -0.40 -0.13 -0.24 0.00 -0.26 -0.16 0.00 10 1 0.00 0.00 -0.55 0.33 0.08 0.00 -0.13 0.10 0.00 11 1 0.00 0.00 -0.55 -0.33 0.08 0.00 -0.13 -0.10 0.00 12 1 0.00 0.00 -0.40 0.12 -0.24 0.00 -0.25 0.17 0.00 13 1 -0.09 -0.07 0.05 0.12 0.15 -0.02 0.34 0.11 -0.03 14 1 -0.08 0.08 0.06 -0.11 0.15 0.02 0.35 -0.10 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.08 -0.08 0.06 -0.11 0.15 -0.02 0.35 -0.10 0.02 19 1 0.09 0.07 0.05 0.12 0.15 0.02 0.34 0.11 0.03 22 23 24 A A A Frequencies -- 892.3720 939.6931 949.7558 Red. masses -- 1.2932 1.3828 1.3112 Frc consts -- 0.6067 0.7194 0.6969 IR Inten -- 0.0073 6.4076 2.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.05 -0.04 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 -0.01 -0.03 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.03 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.05 0.03 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.06 0.00 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.05 0.08 0.02 0.00 9 1 0.00 0.00 0.59 0.00 0.00 0.41 0.00 -0.03 0.00 10 1 0.00 0.00 0.31 0.00 0.00 -0.43 -0.06 0.06 0.00 11 1 0.00 0.00 -0.32 0.00 0.00 -0.42 -0.05 -0.04 0.00 12 1 0.00 0.00 -0.59 0.00 0.00 0.42 0.01 0.03 0.00 13 1 -0.13 -0.04 0.04 0.20 0.11 -0.09 -0.29 0.26 -0.05 14 1 0.13 -0.05 -0.05 0.20 -0.12 -0.09 -0.43 -0.36 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 18 1 -0.13 0.05 -0.05 -0.20 0.12 -0.09 -0.43 -0.36 0.07 19 1 0.13 0.04 0.04 -0.20 -0.11 -0.09 -0.30 0.26 0.05 25 26 27 A A A Frequencies -- 979.6892 991.5117 997.3736 Red. masses -- 1.6020 4.7047 1.4060 Frc consts -- 0.9059 2.7251 0.8241 IR Inten -- 0.0199 508.0621 121.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.07 0.01 0.03 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 -0.14 0.01 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.15 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 -0.07 -0.01 0.01 0.00 0.03 -0.03 0.00 7 6 0.00 0.00 0.02 0.03 -0.03 0.00 -0.07 0.05 0.00 8 6 0.00 0.00 -0.03 -0.07 -0.05 0.00 0.04 0.04 0.00 9 1 0.00 0.00 -0.26 0.04 0.02 0.00 -0.04 -0.01 0.00 10 1 0.00 0.00 0.60 0.04 -0.05 0.00 -0.01 0.02 0.00 11 1 0.00 0.00 -0.61 -0.02 -0.03 0.00 0.05 0.07 0.00 12 1 0.00 0.00 0.28 -0.01 0.01 0.00 0.02 -0.03 0.00 13 1 0.10 0.04 -0.04 -0.30 0.23 -0.05 0.45 -0.35 0.09 14 1 -0.11 0.06 0.05 0.38 0.29 0.08 -0.30 -0.23 -0.06 15 16 0.00 0.00 0.00 -0.13 -0.02 0.00 -0.04 0.02 0.00 16 8 0.00 0.00 0.00 0.14 0.00 0.28 0.03 0.00 0.07 17 8 0.00 0.00 0.00 0.14 0.00 -0.29 0.03 0.00 -0.07 18 1 0.11 -0.06 0.05 0.38 0.29 -0.08 -0.30 -0.23 0.06 19 1 -0.10 -0.04 -0.04 -0.30 0.23 0.05 0.45 -0.35 -0.09 28 29 30 A A A Frequencies -- 999.3678 1014.4386 1051.3645 Red. masses -- 1.5057 1.6193 3.2539 Frc consts -- 0.8860 0.9818 2.1191 IR Inten -- 44.0614 0.6792 17.6488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.13 -0.12 0.16 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 -0.11 -0.13 -0.16 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.17 0.04 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.03 0.17 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.03 -0.17 0.00 6 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.17 -0.04 0.00 7 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.02 -0.04 0.00 8 6 0.00 0.00 0.10 0.00 0.00 0.08 0.01 0.03 0.00 9 1 0.00 0.00 -0.36 0.00 0.00 -0.15 -0.34 0.04 0.00 10 1 0.00 0.00 0.11 0.00 0.00 0.05 0.21 -0.25 0.00 11 1 0.00 0.00 0.08 0.00 0.00 -0.07 0.21 0.23 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.22 -0.35 -0.03 0.00 13 1 0.32 0.15 -0.12 -0.45 -0.19 0.17 -0.26 0.21 -0.06 14 1 0.39 -0.20 -0.16 0.35 -0.15 -0.13 -0.19 -0.15 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.39 0.20 -0.16 -0.35 0.15 -0.13 -0.20 -0.15 0.04 19 1 -0.32 -0.15 -0.12 0.45 0.19 0.17 -0.26 0.20 0.06 31 32 33 A A A Frequencies -- 1159.9570 1160.1969 1227.4197 Red. masses -- 1.3756 1.3813 19.3804 Frc consts -- 1.0905 1.0955 17.2028 IR Inten -- 5.3659 1.5631 322.8950 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.01 2 6 0.02 0.00 0.00 0.02 0.08 0.00 0.00 0.00 0.01 3 6 -0.04 0.06 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 4 6 0.08 0.06 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.08 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.05 -0.06 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.04 8 6 0.00 0.01 0.00 0.02 -0.04 0.00 0.00 0.00 -0.03 9 1 -0.43 0.07 0.00 0.30 -0.08 0.00 0.00 0.00 0.01 10 1 -0.18 0.51 0.00 -0.31 0.53 0.00 0.00 0.00 0.01 11 1 -0.19 -0.50 0.00 0.32 0.53 0.00 0.00 0.00 0.01 12 1 -0.43 -0.06 0.00 -0.29 -0.07 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.00 -0.07 -0.02 0.01 0.07 -0.12 0.01 14 1 0.00 0.01 0.00 0.07 -0.02 -0.01 0.06 0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 -0.51 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 -0.51 18 1 0.00 0.01 0.00 0.07 -0.02 0.01 -0.06 -0.11 0.01 19 1 0.00 -0.01 0.00 -0.07 -0.02 -0.01 -0.07 0.12 0.01 34 35 36 A A A Frequencies -- 1241.0599 1268.6013 1283.0778 Red. masses -- 1.2003 1.1279 1.1555 Frc consts -- 1.0892 1.0695 1.1208 IR Inten -- 9.3399 26.0622 53.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.06 0.02 0.00 0.02 0.02 0.00 2 6 -0.04 -0.03 0.00 -0.05 0.02 0.00 0.03 -0.01 0.00 3 6 0.06 0.01 0.00 -0.03 0.00 0.00 0.03 -0.03 0.00 4 6 -0.04 0.03 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 5 6 -0.04 -0.03 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 6 6 0.06 -0.01 0.00 0.03 0.00 0.00 0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.05 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.05 0.00 9 1 0.48 0.00 0.00 0.21 -0.01 0.00 -0.08 -0.02 0.00 10 1 -0.27 0.43 0.00 0.09 -0.14 0.00 -0.07 0.06 0.00 11 1 -0.28 -0.42 0.00 -0.11 -0.15 0.00 -0.05 -0.03 0.00 12 1 0.48 -0.01 0.00 -0.21 0.00 0.00 0.00 0.02 0.00 13 1 0.01 0.04 -0.03 -0.27 -0.30 0.26 -0.26 -0.30 0.27 14 1 0.00 -0.04 -0.02 0.24 -0.28 -0.23 -0.27 0.32 0.29 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.24 -0.28 0.23 -0.27 0.32 -0.29 19 1 0.01 0.04 0.03 -0.27 -0.30 -0.26 -0.26 -0.30 -0.27 37 38 39 A A A Frequencies -- 1285.3347 1335.2290 1365.5072 Red. masses -- 1.1840 3.6672 3.9606 Frc consts -- 1.1525 3.8521 4.3511 IR Inten -- 18.6634 0.8218 0.1337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.12 0.19 0.00 0.20 0.02 0.00 2 6 0.03 0.07 0.00 -0.10 0.19 0.00 0.20 -0.04 0.00 3 6 0.02 -0.03 0.00 -0.09 -0.10 0.00 0.15 -0.12 0.00 4 6 0.00 -0.03 0.00 -0.03 0.06 0.00 -0.16 -0.08 0.00 5 6 0.00 -0.03 0.00 0.02 0.06 0.00 -0.16 0.08 0.00 6 6 -0.02 -0.03 0.00 0.10 -0.09 0.00 0.14 0.13 0.00 7 6 0.01 0.00 0.00 -0.18 -0.15 0.00 -0.12 -0.09 0.00 8 6 -0.01 0.00 0.00 0.17 -0.14 0.00 -0.13 0.11 0.00 9 1 -0.63 -0.01 0.00 -0.09 -0.08 0.00 -0.46 -0.11 0.00 10 1 -0.06 0.08 0.00 0.25 -0.44 0.00 -0.29 0.17 0.00 11 1 0.07 0.08 0.00 -0.28 -0.45 0.00 -0.27 -0.12 0.00 12 1 0.64 -0.03 0.00 0.06 -0.07 0.00 -0.47 0.13 0.00 13 1 -0.12 -0.08 0.08 0.08 0.10 -0.19 0.03 0.06 -0.11 14 1 0.14 -0.12 -0.11 -0.08 0.11 0.19 0.03 -0.06 -0.12 15 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.14 -0.12 0.11 -0.08 0.11 -0.19 0.03 -0.06 0.12 19 1 -0.12 -0.08 -0.08 0.08 0.10 0.19 0.03 0.06 0.11 40 41 42 A A A Frequencies -- 1469.3510 1537.7668 1613.6716 Red. masses -- 5.0219 5.1811 10.7106 Frc consts -- 6.3881 7.2185 16.4321 IR Inten -- 6.6178 39.9446 13.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.02 0.00 0.22 0.20 0.00 0.03 -0.44 0.00 2 6 -0.30 -0.02 0.00 0.22 -0.21 0.00 0.04 0.44 0.00 3 6 0.04 0.16 0.00 -0.20 -0.05 0.00 0.03 -0.18 0.00 4 6 0.18 -0.13 0.00 0.02 0.21 0.00 -0.13 0.43 0.00 5 6 -0.18 -0.13 0.00 0.02 -0.21 0.00 -0.14 -0.43 0.00 6 6 -0.05 0.16 0.00 -0.20 0.05 0.00 0.04 0.18 0.00 7 6 -0.10 -0.06 0.00 -0.08 -0.08 0.00 0.03 0.05 0.00 8 6 0.10 -0.06 0.00 -0.08 0.08 0.00 0.03 -0.06 0.00 9 1 -0.13 0.13 0.00 0.48 -0.05 0.00 -0.02 -0.08 0.00 10 1 -0.19 0.49 0.00 0.18 -0.14 0.00 0.10 -0.07 0.00 11 1 0.20 0.49 0.00 0.19 0.13 0.00 0.11 0.07 0.00 12 1 0.15 0.13 0.00 0.48 0.04 0.00 -0.02 0.08 0.00 13 1 0.02 -0.03 -0.02 -0.11 -0.02 0.01 0.13 0.01 -0.03 14 1 -0.02 -0.03 0.03 -0.10 0.03 0.01 0.13 -0.01 -0.03 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 -0.03 -0.10 0.03 -0.01 0.13 -0.01 0.03 19 1 0.02 -0.03 0.02 -0.11 -0.02 -0.01 0.13 0.01 0.03 43 44 45 A A A Frequencies -- 1643.3002 2715.0042 2718.2335 Red. masses -- 10.6203 1.1005 1.1011 Frc consts -- 16.8974 4.7797 4.7937 IR Inten -- 1.6041 76.0156 89.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.24 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 9 1 -0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.03 0.02 0.18 0.37 0.57 0.01 0.02 0.03 14 1 -0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.18 -0.36 0.57 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 0.02 0.01 -0.02 -0.02 -0.18 0.36 0.57 19 1 0.01 -0.03 -0.02 -0.18 -0.37 0.57 -0.01 -0.02 0.03 46 47 48 A A A Frequencies -- 2746.8888 2750.1847 2751.3252 Red. masses -- 1.0678 1.0481 1.0688 Frc consts -- 4.7470 4.6705 4.7668 IR Inten -- 0.3073 358.8650 32.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 4 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 5 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 6 0.01 0.01 0.00 0.02 0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 9 1 0.01 0.53 0.00 0.00 -0.09 0.00 0.01 0.62 0.00 10 1 -0.36 -0.20 0.00 0.26 0.15 0.00 -0.26 -0.15 0.00 11 1 0.36 -0.21 0.00 -0.20 0.12 0.00 -0.31 0.19 0.00 12 1 0.00 0.55 0.00 0.00 0.06 0.00 0.00 -0.60 0.00 13 1 -0.03 -0.07 -0.12 -0.11 -0.24 -0.42 0.00 0.00 0.00 14 1 0.03 -0.06 0.10 0.09 -0.20 0.35 0.03 -0.06 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.06 -0.10 0.09 -0.20 -0.35 0.03 -0.06 -0.11 19 1 -0.03 -0.07 0.12 -0.11 -0.24 0.42 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2756.8219 2761.6251 2767.3191 Red. masses -- 1.0695 1.0493 1.0749 Frc consts -- 4.7890 4.7151 4.8499 IR Inten -- 358.5407 15.2370 173.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 5 6 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 6 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.03 0.00 7 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 8 6 0.00 -0.01 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 9 1 0.01 0.45 0.00 0.00 0.03 0.00 0.00 0.35 0.00 10 1 0.45 0.25 0.00 0.22 0.13 0.00 0.49 0.28 0.00 11 1 -0.42 0.25 0.00 0.24 -0.14 0.00 0.48 -0.28 0.00 12 1 0.00 0.46 0.00 0.00 -0.06 0.00 0.00 -0.34 0.00 13 1 0.04 0.08 0.14 0.09 0.20 0.35 -0.04 -0.09 -0.15 14 1 -0.03 0.05 -0.10 0.12 -0.24 0.42 -0.04 0.09 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.05 0.10 0.12 -0.24 -0.42 -0.04 0.09 0.16 19 1 0.04 0.08 -0.14 0.09 0.20 -0.35 -0.04 -0.09 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 772.318123145.601813527.51337 X 1.00000 -0.00003 0.00017 Y 0.00003 1.00000 -0.00002 Z -0.00017 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11215 0.02753 0.02455 Rotational constants (GHZ): 2.33678 0.57373 0.51162 2 imaginary frequencies ignored. Zero-point vibrational energy 341077.1 (Joules/Mol) 81.51937 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.48 149.39 265.42 280.79 320.02 (Kelvin) 423.22 497.77 584.39 606.00 614.59 650.44 771.45 822.53 867.03 897.43 1026.74 1140.18 1195.07 1249.74 1283.92 1352.01 1366.49 1409.55 1426.56 1435.00 1437.87 1459.55 1512.68 1668.92 1669.26 1765.98 1785.61 1825.23 1846.06 1849.31 1921.09 1964.66 2114.07 2212.50 2321.71 2364.34 3906.28 3910.93 3952.16 3956.90 3958.54 3966.45 3973.36 3981.55 Zero-point correction= 0.129909 (Hartree/Particle) Thermal correction to Energy= 0.139402 Thermal correction to Enthalpy= 0.140346 Thermal correction to Gibbs Free Energy= 0.094608 Sum of electronic and zero-point Energies= 0.169584 Sum of electronic and thermal Energies= 0.179076 Sum of electronic and thermal Enthalpies= 0.180020 Sum of electronic and thermal Free Energies= 0.134283 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.476 36.629 96.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.528 Vibrational 85.699 30.667 24.470 Vibration 1 0.596 1.974 4.523 Vibration 2 0.605 1.946 3.381 Vibration 3 0.631 1.861 2.283 Vibration 4 0.636 1.847 2.178 Vibration 5 0.648 1.807 1.939 Vibration 6 0.689 1.685 1.450 Vibration 7 0.724 1.583 1.185 Vibration 8 0.771 1.457 0.940 Vibration 9 0.784 1.424 0.888 Vibration 10 0.789 1.411 0.868 Vibration 11 0.811 1.356 0.790 Vibration 12 0.891 1.170 0.574 Vibration 13 0.928 1.092 0.501 Vibration 14 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.304248D-43 -43.516772 -100.201071 Total V=0 0.172692D+17 16.237272 37.387701 Vib (Bot) 0.339143D-57 -57.469617 -132.328684 Vib (Bot) 1 0.355981D+01 0.551426 1.269706 Vib (Bot) 2 0.197511D+01 0.295592 0.680625 Vib (Bot) 3 0.108705D+01 0.036251 0.083471 Vib (Bot) 4 0.102359D+01 0.010126 0.023316 Vib (Bot) 5 0.888392D+00 -0.051395 -0.118342 Vib (Bot) 6 0.648638D+00 -0.187998 -0.432881 Vib (Bot) 7 0.534680D+00 -0.271906 -0.626087 Vib (Bot) 8 0.436825D+00 -0.359692 -0.828222 Vib (Bot) 9 0.416507D+00 -0.380378 -0.875852 Vib (Bot) 10 0.408799D+00 -0.388491 -0.894533 Vib (Bot) 11 0.378693D+00 -0.421713 -0.971029 Vib (Bot) 12 0.296550D+00 -0.527902 -1.215539 Vib (Bot) 13 0.268762D+00 -0.570632 -1.313928 Vib (Bot) 14 0.247120D+00 -0.607092 -1.397881 Vib (V=0) 0.192498D+03 2.284427 5.260088 Vib (V=0) 1 0.409475D+01 0.612227 1.409705 Vib (V=0) 2 0.253742D+01 0.404392 0.931146 Vib (V=0) 3 0.169653D+01 0.229562 0.528585 Vib (V=0) 4 0.163918D+01 0.214627 0.494197 Vib (V=0) 5 0.151943D+01 0.181681 0.418336 Vib (V=0) 6 0.131898D+01 0.120239 0.276860 Vib (V=0) 7 0.123204D+01 0.090625 0.208671 Vib (V=0) 8 0.116394D+01 0.065931 0.151811 Vib (V=0) 9 0.115075D+01 0.060982 0.140416 Vib (V=0) 10 0.114585D+01 0.059126 0.136143 Vib (V=0) 11 0.112722D+01 0.052010 0.119757 Vib (V=0) 12 0.108133D+01 0.033957 0.078190 Vib (V=0) 13 0.106766D+01 0.028431 0.065465 Vib (V=0) 14 0.105774D+01 0.024377 0.056130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.104793D+07 6.020331 13.862324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002578 0.000120852 -0.000001854 2 6 0.000002515 -0.000128031 -0.000001901 3 6 0.000042486 -0.000054107 0.000003596 4 6 -0.000036656 0.000019217 0.000000027 5 6 -0.000037490 -0.000019647 0.000000037 6 6 0.000044608 0.000053481 0.000003561 7 6 -0.053691346 0.045508344 0.000027491 8 6 -0.052538325 -0.046404701 0.000024671 9 1 0.000012514 0.000017268 -0.000000034 10 1 -0.000019861 -0.000003526 -0.000000227 11 1 -0.000020440 0.000004122 -0.000000233 12 1 0.000011415 -0.000015454 -0.000000051 13 1 -0.000020706 -0.000026255 0.000010052 14 1 -0.000020281 0.000033490 0.000009100 15 16 0.106363706 0.000880469 -0.000050664 16 8 -0.000031284 0.000003489 0.000031473 17 8 -0.000031462 0.000003503 -0.000032484 18 1 -0.000015663 0.000039475 -0.000010768 19 1 -0.000016305 -0.000031988 -0.000011791 ------------------------------------------------------------------- Cartesian Forces: Max 0.106363706 RMS 0.019277073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066865447 RMS 0.009230019 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 --- -0.00337 0.00420 0.00962 0.01094 0.01149 Eigenvalues --- 0.01244 0.01755 0.02210 0.02238 0.02648 Eigenvalues --- 0.02725 0.02811 0.02950 0.03130 0.03164 Eigenvalues --- 0.03645 0.04339 0.04535 0.04640 0.04889 Eigenvalues --- 0.05133 0.06053 0.08719 0.10906 0.10961 Eigenvalues --- 0.11272 0.11291 0.13182 0.15050 0.15321 Eigenvalues --- 0.16502 0.22938 0.25695 0.25777 0.26208 Eigenvalues --- 0.26506 0.27077 0.27134 0.27771 0.28125 Eigenvalues --- 0.39314 0.40149 0.47023 0.49970 0.51297 Eigenvalues --- 0.52574 0.53420 0.54311 0.682121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -3.37D-03 should be greater than 0.000000 Eigenvector: D22 D24 D12 D14 D19 1 0.24696 0.24690 -0.24272 -0.24266 0.21345 D21 D9 D11 D13 D23 1 0.21340 -0.20929 -0.20923 -0.20133 0.19843 Angle between quadratic step and forces= 54.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042857 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 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 2.67739 -0.00631 0.00000 -0.00030 -0.00030 2.67709 R2 2.66950 -0.00037 0.00000 0.00017 0.00017 2.66967 R3 2.75853 -0.00316 0.00000 0.00007 0.00007 2.75861 R4 2.66952 -0.00037 0.00000 0.00017 0.00017 2.66969 R5 2.75505 -0.00317 0.00000 0.00008 0.00008 2.75514 R6 2.62982 0.00031 0.00000 -0.00022 -0.00022 2.62960 R7 2.06026 0.00002 0.00000 0.00009 0.00009 2.06034 R8 2.64348 0.00075 0.00000 0.00009 0.00009 2.64357 R9 2.05701 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R10 2.62987 0.00032 0.00000 -0.00023 -0.00023 2.62965 R11 2.05701 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R12 2.06026 0.00002 0.00000 0.00008 0.00008 2.06034 R13 2.04080 0.00001 0.00000 0.00002 0.00002 2.04083 R14 4.46314 -0.06687 0.00000 0.00000 0.00000 4.46314 R15 2.04081 0.00001 0.00000 0.00004 0.00004 2.04084 R16 2.03802 0.00001 0.00000 0.00004 0.00004 2.03806 R17 4.55424 -0.06650 0.00000 0.00000 0.00000 4.55424 R18 2.03802 0.00001 0.00000 0.00005 0.00005 2.03807 R19 2.68732 -0.00001 0.00000 0.00003 0.00003 2.68735 R20 2.68732 -0.00001 0.00000 0.00002 0.00002 2.68734 A1 2.07113 0.00149 0.00000 -0.00003 -0.00003 2.07110 A2 2.19656 -0.00681 0.00000 0.00033 0.00033 2.19690 A3 2.01549 0.00532 0.00000 -0.00030 -0.00030 2.01519 A4 2.07177 0.00150 0.00000 -0.00005 -0.00005 2.07172 A5 2.19424 -0.00684 0.00000 0.00037 0.00037 2.19461 A6 2.01718 0.00533 0.00000 -0.00032 -0.00032 2.01685 A7 2.12451 -0.00134 0.00000 0.00008 0.00008 2.12459 A8 2.07451 0.00068 0.00000 0.00000 0.00000 2.07452 A9 2.08417 0.00066 0.00000 -0.00009 -0.00009 2.08408 A10 2.08703 -0.00016 0.00000 -0.00004 -0.00004 2.08699 A11 2.09798 0.00007 0.00000 0.00002 0.00002 2.09800 A12 2.09817 0.00009 0.00000 0.00002 0.00002 2.09819 A13 2.08720 -0.00016 0.00000 -0.00004 -0.00004 2.08716 A14 2.09811 0.00009 0.00000 0.00002 0.00002 2.09813 A15 2.09788 0.00007 0.00000 0.00002 0.00002 2.09790 A16 2.12474 -0.00133 0.00000 0.00008 0.00008 2.12481 A17 2.07490 0.00068 0.00000 0.00000 0.00000 2.07489 A18 2.08355 0.00066 0.00000 -0.00007 -0.00007 2.08348 A19 2.04759 0.00001 0.00000 0.00038 0.00038 2.04797 A20 1.81423 0.00001 0.00000 -0.00055 -0.00055 1.81368 A21 2.04757 0.00001 0.00000 0.00024 0.00024 2.04781 A22 1.73577 -0.00001 0.00000 0.00005 0.00005 1.73583 A23 2.00242 -0.00002 0.00000 -0.00055 -0.00055 2.00187 A24 1.73583 0.00000 0.00000 0.00038 0.00038 1.73620 A25 2.05549 0.00002 0.00000 0.00038 0.00038 2.05587 A26 1.79290 -0.00008 0.00000 -0.00056 -0.00056 1.79234 A27 2.05546 0.00002 0.00000 0.00024 0.00024 2.05570 A28 1.72737 0.00002 0.00000 0.00012 0.00012 1.72749 A29 2.01005 -0.00003 0.00000 -0.00066 -0.00066 2.00939 A30 1.72743 0.00003 0.00000 0.00049 0.00049 1.72792 A31 1.42685 0.01371 0.00000 0.00040 0.00040 1.42725 A32 1.92063 -0.00302 0.00000 0.00004 0.00004 1.92067 A33 1.92066 -0.00302 0.00000 0.00032 0.00032 1.92097 A34 1.92267 -0.00300 0.00000 -0.00005 -0.00005 1.92262 A35 1.92270 -0.00299 0.00000 0.00025 0.00025 1.92295 A36 2.19781 0.00233 0.00000 -0.00056 -0.00056 2.19724 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14156 0.00000 0.00000 0.00012 0.00012 -3.14144 D3 3.14156 0.00000 0.00000 -0.00013 -0.00013 3.14143 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D6 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D8 0.00002 0.00000 0.00000 0.00009 0.00009 0.00012 D9 1.89480 0.00000 0.00000 -0.00048 -0.00048 1.89432 D10 -0.00041 0.00000 0.00000 -0.00037 -0.00037 -0.00077 D11 -1.89567 -0.00001 0.00000 -0.00058 -0.00058 -1.89625 D12 -1.24682 0.00000 0.00000 -0.00060 -0.00060 -1.24743 D13 3.14115 0.00000 0.00000 -0.00049 -0.00049 3.14067 D14 1.24590 -0.00001 0.00000 -0.00070 -0.00070 1.24519 D15 0.00003 0.00000 0.00000 0.00007 0.00007 0.00009 D16 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D17 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D18 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00011 D19 -1.87465 0.00001 0.00000 0.00040 0.00040 -1.87425 D20 0.00040 0.00000 0.00000 0.00036 0.00036 0.00076 D21 1.87552 0.00000 0.00000 0.00070 0.00070 1.87622 D22 1.26697 0.00001 0.00000 0.00053 0.00053 1.26750 D23 -3.14116 0.00000 0.00000 0.00048 0.00048 -3.14068 D24 -1.26604 0.00000 0.00000 0.00082 0.00082 -1.26522 D25 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D26 3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14150 D27 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D28 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00007 0.00007 0.00009 D34 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D35 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14150 D36 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D37 0.00043 0.00000 0.00000 0.00039 0.00039 0.00082 D38 1.89467 0.00151 0.00000 0.00047 0.00047 1.89514 D39 -1.89383 -0.00151 0.00000 0.00000 0.00000 -1.89383 D40 -2.11807 -0.00001 0.00000 0.00015 0.00015 -2.11793 D41 -0.22384 0.00150 0.00000 0.00023 0.00023 -0.22361 D42 2.27084 -0.00153 0.00000 -0.00024 -0.00024 2.27060 D43 2.11893 0.00001 0.00000 0.00061 0.00061 2.11954 D44 -2.27002 0.00153 0.00000 0.00069 0.00069 -2.26933 D45 0.22467 -0.00150 0.00000 0.00022 0.00022 0.22489 D46 -0.00043 0.00000 0.00000 -0.00039 -0.00039 -0.00082 D47 -1.89243 -0.00152 0.00000 -0.00057 -0.00057 -1.89300 D48 1.89159 0.00152 0.00000 0.00008 0.00008 1.89167 D49 2.11632 0.00001 0.00000 -0.00012 -0.00012 2.11620 D50 0.22432 -0.00151 0.00000 -0.00030 -0.00030 0.22402 D51 -2.27484 0.00153 0.00000 0.00035 0.00035 -2.27449 D52 -2.11718 -0.00001 0.00000 -0.00064 -0.00064 -2.11782 D53 2.27401 -0.00153 0.00000 -0.00082 -0.00082 2.27318 D54 -0.22515 0.00151 0.00000 -0.00018 -0.00018 -0.22533 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-2.183802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.9950093559,-0.6851062267,-0.0003158515|C,0 .9973262859,0.7317057052,-0.0002796379|C,2.23749225,1.4081422933,-0.00 02063528|C,3.4467374769,0.7193798795,-0.0002003245|C,3.4446184819,-0.6 794876772,-0.0002379079|C,2.2333825134,-1.3647989286,-0.0002798952|C,- 0.1895371147,-1.5381776415,-0.0003507218|C,-0.1849186228,1.5848188052, -0.0002750481|H,2.2422693438,2.4983738947,-0.000172787|H,4.3881910223, 1.2657714522,-0.0001689624|H,4.3844492953,-1.2286709405,-0.0002361514| H,2.2357085629,-2.4550400576,-0.0003036463|H,-0.4131977977,-2.07567515 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:38:09 2018.