Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletro pic_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ---------------------- ex3 cheletropic ts pm6 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92252 0.71498 -0.00015 C -0.91254 -0.70473 -0.00011 C -2.11238 -1.41218 -0.00022 C -3.32646 -0.70956 -0.00039 C -3.33627 0.68587 -0.00043 C -2.13219 1.4055 -0.00031 C 0.41913 1.36436 -0.00001 C 0.4381 -1.33518 0.00006 H -2.11038 -2.50071 -0.00019 H -4.26591 -1.26127 -0.00048 H -4.28338 1.22433 -0.00055 H -2.14548 2.49394 -0.00034 H 0.54914 2.03485 -0.875 H 0.57757 -2.00377 -0.87493 S 2.19031 -0.00486 0.00028 O 2.92594 0.00034 1.24569 O 2.9263 0.00028 -1.24492 H 0.57737 -2.00378 0.87507 H 0.54892 2.03491 0.87498 Add virtual bond connecting atoms S15 and C7 Dist= 4.23D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2387 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.2 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1222 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4249 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1215 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4252 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.516 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.462 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.516 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6245 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 116.4663 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.6242 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.0736 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0511 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 106.073 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.6259 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.7711 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.6267 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 105.3213 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0537 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 105.3208 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 74.9126 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5955 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5958 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 114.0368 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 114.0365 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0086 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.001 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0094 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9917 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9987 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9903 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0041 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.002 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0081 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9957 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9982 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.992 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0015 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -110.0338 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 110.0365 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -124.8787 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 125.086 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -14.8437 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 124.8808 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 14.8455 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -125.0843 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0018 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.4914 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.4954 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 125.1777 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -125.329 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 15.6841 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -125.1821 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -15.6888 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 125.3244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922519 0.714975 -0.000149 2 6 0 -0.912535 -0.704732 -0.000108 3 6 0 -2.112381 -1.412183 -0.000224 4 6 0 -3.326458 -0.709557 -0.000385 5 6 0 -3.336267 0.685872 -0.000428 6 6 0 -2.132186 1.405495 -0.000309 7 6 0 0.419127 1.364356 -0.000005 8 6 0 0.438098 -1.335181 0.000059 9 1 0 -2.110376 -2.500708 -0.000191 10 1 0 -4.265910 -1.261274 -0.000476 11 1 0 -4.283380 1.224328 -0.000554 12 1 0 -2.145484 2.493939 -0.000343 13 1 0 0.549144 2.034848 -0.875001 14 1 0 0.577573 -2.003768 -0.874926 15 16 0 2.190308 -0.004858 0.000282 16 8 0 2.925942 0.000343 1.245692 17 8 0 2.926301 0.000277 -1.244915 18 1 0 0.577367 -2.003775 0.875067 19 1 0 0.548921 2.034908 0.874980 --------------------------------------------------------------------- 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 2.817748 2.428936 1.402736 7 C 1.490540 2.460579 3.757353 4.281416 3.816192 8 C 2.460573 1.490529 2.551641 3.816188 4.281412 9 H 3.428064 2.158785 1.088527 2.164966 3.414250 10 H 3.883790 3.399244 2.158810 1.089478 2.157687 11 H 3.399239 3.883796 3.415322 2.157686 1.089476 12 H 2.158786 3.428069 3.906262 3.414248 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.226000 2.161764 2.889797 4.204909 4.828774 15 S 3.194973 3.180795 4.526996 5.561592 5.569573 16 O 4.107733 4.096713 5.378869 6.414762 6.421684 17 O 4.107755 4.096736 5.378905 6.414804 6.421725 18 H 3.226029 2.161771 2.889785 4.204910 4.828791 19 H 2.161761 3.226029 4.441953 4.828759 4.204869 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757348 2.699604 0.000000 9 H 3.906264 4.619210 2.802351 0.000000 10 H 3.415324 5.370615 4.704589 2.486468 0.000000 11 H 2.158809 4.704591 5.370609 4.312521 2.485663 12 H 1.088525 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900336 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 4.546763 2.238712 2.200000 4.972439 6.577335 16 O 5.395519 3.113907 3.086194 5.759512 7.407250 17 O 5.395551 3.113910 3.086189 5.759547 7.407296 18 H 4.441968 3.483547 1.109979 2.870014 4.977471 19 H 2.889745 1.109993 3.483571 5.330065 5.900325 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869985 0.000000 14 H 5.900338 5.330038 4.038716 0.000000 15 S 6.589350 5.004306 2.760424 2.713401 0.000000 16 O 7.417924 5.787053 3.779645 3.745440 1.446454 17 O 7.417967 5.787082 3.150745 3.109600 1.446453 18 H 5.900358 5.330074 4.401592 1.749993 2.713392 19 H 4.977422 2.869968 1.749981 4.401579 2.760415 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.109607 3.745402 0.000000 19 H 3.150732 3.779631 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 -0.922519 0.714975 -0.000149 2 6 0 -0.912535 -0.704732 -0.000108 3 6 0 -2.112381 -1.412183 -0.000224 4 6 0 -3.326458 -0.709557 -0.000385 5 6 0 -3.336267 0.685872 -0.000428 6 6 0 -2.132186 1.405495 -0.000309 7 6 0 0.419127 1.364356 -0.000005 8 6 0 0.438098 -1.335181 0.000059 9 1 0 -2.110376 -2.500708 -0.000191 10 1 0 -4.265910 -1.261274 -0.000476 11 1 0 -4.283380 1.224328 -0.000554 12 1 0 -2.145484 2.493939 -0.000343 13 1 0 0.549144 2.034848 -0.875001 14 1 0 0.577573 -2.003768 -0.874926 15 16 0 2.190308 -0.004858 0.000282 16 8 0 2.925942 0.000343 1.245692 17 8 0 2.926301 0.000277 -1.244915 18 1 0 0.577367 -2.003775 0.875067 19 1 0 0.548921 2.034908 0.874980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273058 0.5459724 0.4953601 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 329.0149304405 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) = 0.198410789297E-01 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0006 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 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= 57 RMS=1.38D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.91D-03 Max=5.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.24D-06 Max=9.00D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.14D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 51 RMS=5.08D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.55D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.52D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.17941 -1.10124 -1.08549 -0.99479 -0.97500 Alpha occ. eigenvalues -- -0.87683 -0.85750 -0.77602 -0.74584 -0.72900 Alpha occ. eigenvalues -- -0.62615 -0.58402 -0.57908 -0.57209 -0.55006 Alpha occ. eigenvalues -- -0.54864 -0.53984 -0.51990 -0.51912 -0.51107 Alpha occ. eigenvalues -- -0.46503 -0.45636 -0.45461 -0.44832 -0.44601 Alpha occ. eigenvalues -- -0.41788 -0.35789 -0.34990 -0.34228 Alpha virt. eigenvalues -- -0.06189 0.00759 0.01044 0.01830 0.07996 Alpha virt. eigenvalues -- 0.09011 0.09307 0.13779 0.14244 0.17265 Alpha virt. eigenvalues -- 0.17417 0.17900 0.18164 0.18833 0.18984 Alpha virt. eigenvalues -- 0.19258 0.20434 0.21130 0.21796 0.22102 Alpha virt. eigenvalues -- 0.22298 0.22558 0.22997 0.24609 0.24958 Alpha virt. eigenvalues -- 0.25326 0.27279 0.29596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.187814 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 4.593694 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.588836 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848011 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853714 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847365 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 0.832763 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831558 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.013378 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.762146 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.762146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831560 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 0.832764 Mulliken charges: 1 1 C 0.056671 2 C 0.051106 3 C -0.184408 4 C -0.143599 5 C -0.140021 6 C -0.187814 7 C -0.593694 8 C -0.588836 9 H 0.151989 10 H 0.146286 11 H 0.146000 12 H 0.152635 13 H 0.167237 14 H 0.168442 15 S 1.986622 16 O -0.762146 17 O -0.762146 18 H 0.168440 19 H 0.167236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056671 2 C 0.051106 3 C -0.032418 4 C 0.002687 5 C 0.005979 6 C -0.035179 7 C -0.259221 8 C -0.251954 15 S 1.986622 16 O -0.762146 17 O -0.762146 APT charges: 1 1 C 0.056671 2 C 0.051106 3 C -0.184408 4 C -0.143599 5 C -0.140021 6 C -0.187814 7 C -0.593694 8 C -0.588836 9 H 0.151989 10 H 0.146286 11 H 0.146000 12 H 0.152635 13 H 0.167237 14 H 0.168442 15 S 1.986622 16 O -0.762146 17 O -0.762146 18 H 0.168440 19 H 0.167236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056671 2 C 0.051106 3 C -0.032418 4 C 0.002687 5 C 0.005979 6 C -0.035179 7 C -0.259221 8 C -0.251954 15 S 1.986622 16 O -0.762146 17 O -0.762146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0332 Y= -0.1263 Z= -0.0004 Tot= 3.0358 N-N= 3.290149304405D+02 E-N=-5.867356304074D+02 KE=-3.403583285156D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.062 -0.906 93.841 0.009 -0.001 40.265 Calling FoFJK, ICntrl= 100147 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 0.029310904 -0.009680585 0.000004003 2 6 0.028505152 0.010956433 0.000003491 3 6 0.001219650 -0.001708902 0.000000182 4 6 -0.000173862 0.000230142 0.000000045 5 6 -0.000129061 -0.000240189 0.000000010 6 6 0.000860338 0.001552417 0.000000007 7 6 0.039918855 0.006864657 0.000006538 8 6 0.043007057 -0.008743413 0.000005206 9 1 -0.000232793 0.000538917 -0.000000057 10 1 0.000482857 0.000241232 0.000000011 11 1 0.000455112 -0.000232503 0.000000048 12 1 -0.000178167 -0.000544049 0.000000054 13 1 0.003636253 -0.011959378 0.004036782 14 1 0.002515658 0.010990577 0.003521731 15 16 -0.122066068 0.004032290 -0.000016889 16 8 -0.016640219 -0.000664468 -0.015790608 17 8 -0.016644371 -0.000663525 0.015785003 18 1 0.002515688 0.010989654 -0.003519991 19 1 0.003637017 -0.011959308 -0.004035566 ------------------------------------------------------------------- Cartesian Forces: Max 0.122066068 RMS 0.019670474 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080397328 RMS 0.013882914 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01288 -0.00060 0.00280 0.00869 0.01069 Eigenvalues --- 0.01176 0.01255 0.01310 0.01808 0.02105 Eigenvalues --- 0.02162 0.02574 0.02738 0.02741 0.02951 Eigenvalues --- 0.03008 0.03169 0.04027 0.04327 0.06236 Eigenvalues --- 0.07158 0.07363 0.07574 0.08228 0.08881 Eigenvalues --- 0.10767 0.10942 0.10971 0.13594 0.14174 Eigenvalues --- 0.15041 0.15439 0.15800 0.24057 0.24130 Eigenvalues --- 0.24289 0.25269 0.25505 0.26397 0.26462 Eigenvalues --- 0.27724 0.28107 0.35811 0.35971 0.44701 Eigenvalues --- 0.46632 0.47978 0.51588 0.53720 0.54325 Eigenvalues --- 0.68743 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A30 A28 1 0.71227 0.55504 -0.16833 -0.10993 -0.10993 A22 A24 D12 D9 D11 1 -0.10872 -0.10872 -0.08641 -0.08641 0.08641 RFO step: Lambda0=9.817526088D-02 Lambda=-5.95874730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03491338 RMS(Int)= 0.00172403 Iteration 2 RMS(Cart)= 0.00151266 RMS(Int)= 0.00089560 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00089560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 0.00621 0.00000 -0.00037 -0.00019 2.68273 R2 2.63216 0.00006 0.00000 0.00697 0.00697 2.63913 R3 2.81671 -0.02125 0.00000 -0.03115 -0.03096 2.78576 R4 2.63216 -0.00011 0.00000 0.00702 0.00701 2.63917 R5 2.81669 -0.02053 0.00000 -0.02422 -0.02423 2.79246 R6 2.65079 -0.00071 0.00000 -0.00411 -0.00411 2.64667 R7 2.05702 -0.00054 0.00000 0.00033 0.00033 2.05735 R8 2.63704 -0.00132 0.00000 0.00088 0.00089 2.63793 R9 2.05881 -0.00054 0.00000 -0.00058 -0.00058 2.05824 R10 2.65079 -0.00070 0.00000 -0.00420 -0.00419 2.64660 R11 2.05881 -0.00051 0.00000 -0.00050 -0.00050 2.05831 R12 2.05701 -0.00054 0.00000 0.00035 0.00035 2.05737 R13 2.09758 -0.00998 0.00000 -0.02185 -0.02185 2.07573 R14 4.23055 -0.08040 0.00000 0.19976 0.19972 4.43027 R15 2.09758 -0.00998 0.00000 -0.02239 -0.02239 2.07519 R16 2.09756 -0.00908 0.00000 -0.01632 -0.01632 2.08124 R17 4.15740 -0.07909 0.00000 0.09365 0.09346 4.25085 R18 2.09756 -0.00908 0.00000 -0.01696 -0.01696 2.08060 R19 2.73340 -0.02206 0.00000 -0.01586 -0.01586 2.71754 R20 2.73340 -0.02206 0.00000 -0.01512 -0.01512 2.71828 A1 2.09653 -0.00159 0.00000 -0.00517 -0.00522 2.09131 A2 2.01454 0.01034 0.00000 0.03265 0.03273 2.04727 A3 2.17211 -0.00875 0.00000 -0.02748 -0.02751 2.14460 A4 2.09651 -0.00140 0.00000 -0.00525 -0.00520 2.09131 A5 2.01455 0.01067 0.00000 0.04009 0.03997 2.05452 A6 2.17212 -0.00927 0.00000 -0.03485 -0.03477 2.13735 A7 2.08421 0.00118 0.00000 0.00819 0.00817 2.09238 A8 2.10171 -0.00035 0.00000 -0.00577 -0.00576 2.09594 A9 2.09727 -0.00083 0.00000 -0.00242 -0.00241 2.09487 A10 2.10246 0.00030 0.00000 -0.00297 -0.00297 2.09949 A11 2.08595 -0.00019 0.00000 0.00206 0.00206 2.08800 A12 2.09478 -0.00011 0.00000 0.00091 0.00091 2.09569 A13 2.10246 0.00031 0.00000 -0.00304 -0.00303 2.09943 A14 2.09478 -0.00013 0.00000 0.00086 0.00085 2.09563 A15 2.08595 -0.00018 0.00000 0.00218 0.00218 2.08812 A16 2.08420 0.00121 0.00000 0.00823 0.00824 2.09244 A17 2.10171 -0.00041 0.00000 -0.00675 -0.00675 2.09496 A18 2.09727 -0.00079 0.00000 -0.00149 -0.00149 2.09578 A19 1.94822 0.01194 0.00000 0.04976 0.04570 1.99391 A20 2.03272 -0.03065 0.00000 -0.04659 -0.04653 1.98619 A21 1.94821 0.01193 0.00000 0.05161 0.04875 1.99696 A22 1.85133 0.00448 0.00000 -0.06458 -0.06396 1.78737 A23 1.81603 0.00036 0.00000 0.06485 0.06063 1.87667 A24 1.85132 0.00448 0.00000 -0.05096 -0.05024 1.80109 A25 1.94824 0.01153 0.00000 0.03595 0.03397 1.98221 A26 2.05549 -0.03204 0.00000 -0.02061 -0.02099 2.03450 A27 1.94825 0.01153 0.00000 0.03805 0.03698 1.98523 A28 1.83820 0.00592 0.00000 -0.05842 -0.05763 1.78058 A29 1.81608 0.00002 0.00000 0.05221 0.04937 1.86545 A30 1.83820 0.00592 0.00000 -0.04543 -0.04543 1.79277 A31 1.30747 0.04167 0.00000 -0.00555 -0.00646 1.30101 A32 1.98262 -0.01226 0.00000 -0.00677 -0.00692 1.97570 A33 1.98262 -0.01226 0.00000 -0.01537 -0.01506 1.96756 A34 1.99032 -0.01239 0.00000 -0.00987 -0.01000 1.98032 A35 1.99031 -0.01239 0.00000 -0.01889 -0.01855 1.97176 A36 2.07421 0.01414 0.00000 0.03663 0.03657 2.11079 D1 0.00000 0.00000 0.00000 0.00002 0.00020 0.00020 D2 3.14159 0.00000 0.00000 0.00226 0.00237 -3.13923 D3 3.14158 0.00000 0.00000 -0.00245 -0.00199 3.13960 D4 -0.00001 0.00000 0.00000 -0.00021 0.00018 0.00017 D5 0.00000 0.00000 0.00000 -0.00270 -0.00274 -0.00273 D6 -3.14159 0.00000 0.00000 -0.00135 -0.00129 3.14030 D7 -3.14159 0.00000 0.00000 0.00000 -0.00042 3.14118 D8 0.00001 0.00000 0.00000 0.00135 0.00103 0.00103 D9 2.12945 -0.00780 0.00000 -0.11709 -0.11954 2.00991 D10 -0.00002 0.00000 0.00000 -0.03441 -0.03457 -0.03459 D11 -2.12947 0.00780 0.00000 0.02818 0.03000 -2.09946 D12 -1.01215 -0.00780 0.00000 -0.11968 -0.12180 -1.13395 D13 3.14157 0.00000 0.00000 -0.03700 -0.03684 3.10473 D14 1.01212 0.00780 0.00000 0.02559 0.02774 1.03986 D15 0.00000 0.00000 0.00000 0.00268 0.00247 0.00247 D16 -3.14159 0.00000 0.00000 0.00133 0.00122 -3.14037 D17 -3.14159 0.00000 0.00000 0.00023 0.00019 -3.14139 D18 0.00001 0.00000 0.00000 -0.00112 -0.00106 -0.00105 D19 -2.12937 0.00733 0.00000 0.10173 0.10339 -2.02599 D20 0.00003 0.00000 0.00000 0.03577 0.03658 0.03661 D21 2.12944 -0.00733 0.00000 -0.01042 -0.01120 2.11824 D22 1.01222 0.00733 0.00000 0.10407 0.10562 1.11784 D23 -3.14156 0.00000 0.00000 0.03812 0.03881 -3.10275 D24 -1.01215 -0.00733 0.00000 -0.00807 -0.00897 -1.02112 D25 0.00000 0.00000 0.00000 -0.00270 -0.00262 -0.00262 D26 3.14159 0.00000 0.00000 -0.00235 -0.00228 3.13931 D27 3.14159 0.00000 0.00000 -0.00135 -0.00137 3.14022 D28 0.00000 0.00000 0.00000 -0.00101 -0.00103 -0.00103 D29 0.00000 0.00000 0.00000 0.00001 0.00008 0.00007 D30 3.14159 0.00000 0.00000 0.00034 0.00031 -3.14128 D31 3.14159 0.00000 0.00000 -0.00034 -0.00027 3.14133 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 0.00000 0.00000 0.00000 0.00270 0.00261 0.00261 D34 -3.14159 0.00000 0.00000 0.00135 0.00117 -3.14043 D35 -3.14159 0.00000 0.00000 0.00236 0.00238 -3.13921 D36 0.00000 0.00000 0.00000 0.00102 0.00093 0.00093 D37 0.00003 0.00000 0.00000 0.03963 0.03932 0.03934 D38 -1.92045 -0.00323 0.00000 0.05165 0.05169 -1.86876 D39 1.92050 0.00323 0.00000 0.01881 0.01875 1.93925 D40 -2.17954 0.00206 0.00000 0.05878 0.05787 -2.12168 D41 2.18316 -0.00117 0.00000 0.07080 0.07025 2.25341 D42 -0.25907 0.00529 0.00000 0.03796 0.03730 -0.22177 D43 2.17958 -0.00206 0.00000 0.03393 0.03398 2.21356 D44 0.25910 -0.00529 0.00000 0.04594 0.04636 0.30546 D45 -2.18313 0.00118 0.00000 0.01310 0.01342 -2.16971 D46 -0.00003 0.00000 0.00000 -0.04021 -0.04000 -0.04003 D47 1.91099 0.00381 0.00000 -0.04851 -0.04865 1.86233 D48 -1.91106 -0.00381 0.00000 -0.02360 -0.02366 -1.93472 D49 2.18476 -0.00231 0.00000 -0.05577 -0.05525 2.12951 D50 -2.18740 0.00150 0.00000 -0.06406 -0.06390 -2.25131 D51 0.27374 -0.00612 0.00000 -0.03916 -0.03891 0.23483 D52 -2.18484 0.00231 0.00000 -0.03832 -0.03786 -2.22270 D53 -0.27382 0.00612 0.00000 -0.04661 -0.04652 -0.32034 D54 2.18732 -0.00150 0.00000 -0.02170 -0.02152 2.16580 Item Value Threshold Converged? Maximum Force 0.080397 0.000450 NO RMS Force 0.013883 0.000300 NO Maximum Displacement 0.108643 0.001800 NO RMS Displacement 0.035102 0.001200 NO Predicted change in Energy= 1.306910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923098 0.727056 -0.009329 2 6 0 -0.904134 -0.692458 -0.009221 3 6 0 -2.106295 -1.403139 0.005041 4 6 0 -3.324904 -0.712898 0.016165 5 6 0 -3.343548 0.682910 0.016224 6 6 0 -2.143797 1.405358 0.005068 7 6 0 0.377653 1.420617 -0.022127 8 6 0 0.413037 -1.362172 -0.021673 9 1 0 -2.096780 -2.491797 0.006335 10 1 0 -4.260033 -1.271242 0.025112 11 1 0 -4.293321 1.216043 0.025185 12 1 0 -2.162301 2.493912 0.006249 13 1 0 0.566473 2.008359 -0.930671 14 1 0 0.595837 -1.957557 -0.930001 15 16 0 2.221715 -0.025912 0.034416 16 8 0 2.898631 -0.031496 1.303184 17 8 0 2.962104 -0.031165 -1.198848 18 1 0 0.578713 -2.030523 0.837437 19 1 0 0.549334 2.079410 0.839519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419640 0.000000 3 C 2.436779 1.396589 0.000000 4 C 2.800498 2.420989 1.400559 0.000000 5 C 2.420988 2.800540 2.425391 1.395933 0.000000 6 C 1.396570 2.436760 2.808748 2.425314 1.400521 7 C 1.474158 2.471483 3.760895 4.273439 3.793813 8 C 2.479975 1.477705 2.519806 3.794099 4.277350 9 H 3.426192 2.158765 1.088701 2.161681 3.410762 10 H 3.889668 3.405617 2.157867 1.089171 2.158410 11 H 3.405687 3.889748 3.412272 2.158408 1.089210 12 H 2.158159 3.425810 3.897454 3.411067 2.162214 13 H 2.170123 3.210322 4.433685 4.841958 4.235763 14 H 3.218997 2.167539 2.912592 4.220973 4.835924 15 S 3.233994 3.196423 4.541947 5.589030 5.610250 16 O 4.111411 4.076800 5.349379 6.391644 6.413380 17 O 4.133358 4.098819 5.387052 6.439525 6.461234 18 H 3.252182 2.169351 2.880236 4.201053 4.839550 19 H 2.171972 3.242866 4.458348 4.846093 4.216937 6 7 8 9 10 6 C 0.000000 7 C 2.521642 0.000000 8 C 3.767935 2.783014 0.000000 9 H 3.897439 4.629321 2.752457 0.000000 10 H 3.412191 5.362506 4.674189 2.483902 0.000000 11 H 2.157938 4.675690 5.366487 4.309666 2.487508 12 H 1.088711 2.757559 4.637081 4.986140 4.310130 13 H 2.929980 1.098429 3.494324 5.312467 5.913076 14 H 4.437245 3.504839 1.101344 2.900400 4.996272 15 S 4.594245 2.344400 2.249455 4.973004 6.600302 16 O 5.401457 3.196938 3.115144 5.717432 7.376782 17 O 5.439047 3.189315 3.107260 5.753215 7.429343 18 H 4.462082 3.562253 1.101006 2.839325 4.964861 19 H 2.898898 1.098143 3.550312 5.347154 5.917782 11 12 13 14 15 11 H 0.000000 12 H 2.484864 0.000000 13 H 5.015877 2.925712 0.000000 14 H 5.906604 5.319724 3.966025 0.000000 15 S 6.632361 5.056669 2.794544 2.702745 0.000000 16 O 7.410385 5.802824 3.819696 3.741615 1.438060 17 O 7.462906 5.838475 3.157629 3.063084 1.438452 18 H 5.910724 5.354862 4.408960 1.769027 2.713441 19 H 4.985965 2.866900 1.771698 4.408000 2.806676 16 17 18 19 16 O 0.000000 17 O 2.502836 0.000000 18 H 3.097588 3.718124 0.000000 19 H 3.192195 3.798806 4.110039 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 -0.930476 0.725832 -0.017805 2 6 0 -0.901318 -0.693508 -0.018849 3 6 0 -2.098270 -1.412819 0.000059 4 6 0 -3.321746 -0.731361 0.016956 5 6 0 -3.350414 0.664277 0.018147 6 6 0 -2.155942 1.395336 0.002365 7 6 0 0.365192 1.428732 -0.035687 8 6 0 0.420564 -1.353730 -0.037482 9 1 0 -2.080930 -2.501382 0.000491 10 1 0 -4.252793 -1.296416 0.029513 11 1 0 -4.303944 1.190565 0.031603 12 1 0 -2.182259 2.483727 0.004445 13 1 0 0.545863 2.018472 -0.944593 14 1 0 0.603714 -1.947130 -0.947038 15 16 0 2.219822 -0.004550 0.011818 16 8 0 2.902231 -0.006186 1.277651 17 8 0 2.954901 -0.003590 -1.224630 18 1 0 0.594742 -2.021495 0.820402 19 1 0 0.535853 2.088119 0.825708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4893473 0.5425051 0.4916416 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 328.4331285354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000376 0.001026 -0.002027 Ang= -0.26 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) = 0.326957925741E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0010 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 0.021760722 -0.007918791 0.000323720 2 6 0.021376649 0.008521398 0.000387158 3 6 0.000594444 -0.001206910 0.000177940 4 6 -0.000098619 0.000045443 0.000007061 5 6 -0.000060080 -0.000045571 0.000005348 6 6 0.000347489 0.001134160 0.000175189 7 6 0.043849421 -0.003046515 0.000591530 8 6 0.047699498 0.000044502 0.000597089 9 1 -0.000176946 0.000377557 -0.000010874 10 1 0.000334483 0.000190531 -0.000018785 11 1 0.000322502 -0.000178589 -0.000016105 12 1 -0.000138578 -0.000382313 -0.000007053 13 1 0.002050083 -0.008637364 0.003031472 14 1 0.000902427 0.007807526 0.002672380 15 16 -0.118604333 0.005105656 -0.002962673 16 8 -0.011101615 -0.000493625 -0.011556931 17 8 -0.011710884 -0.000493395 0.011012122 18 1 0.000772409 0.007881992 -0.002059586 19 1 0.001880928 -0.008705691 -0.002349004 ------------------------------------------------------------------- Cartesian Forces: Max 0.118604333 RMS 0.018827122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074774181 RMS 0.012151833 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01839 0.00003 0.00280 0.00859 0.01068 Eigenvalues --- 0.01176 0.01255 0.01310 0.01807 0.02103 Eigenvalues --- 0.02161 0.02573 0.02738 0.02741 0.03008 Eigenvalues --- 0.03011 0.03167 0.04025 0.04326 0.06228 Eigenvalues --- 0.07117 0.07355 0.07553 0.08230 0.08881 Eigenvalues --- 0.10767 0.10942 0.10971 0.13578 0.14137 Eigenvalues --- 0.15039 0.15434 0.15797 0.24057 0.24130 Eigenvalues --- 0.24282 0.25267 0.25503 0.26397 0.26462 Eigenvalues --- 0.27724 0.28107 0.35775 0.35974 0.44701 Eigenvalues --- 0.46622 0.47983 0.51587 0.53720 0.54323 Eigenvalues --- 0.68741 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 -0.72591 -0.52996 0.16346 0.11613 0.11473 A22 A28 A30 A24 D22 1 0.11379 0.11118 0.10755 0.10627 -0.08980 RFO step: Lambda0=8.842992836D-02 Lambda=-4.79611493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02450585 RMS(Int)= 0.00244975 Iteration 2 RMS(Cart)= 0.00304801 RMS(Int)= 0.00095800 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00095799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 0.00497 0.00000 -0.00060 -0.00042 2.68231 R2 2.63913 0.00032 0.00000 0.00718 0.00719 2.64633 R3 2.78576 -0.01429 0.00000 -0.02711 -0.02693 2.75883 R4 2.63917 0.00021 0.00000 0.00739 0.00739 2.64656 R5 2.79246 -0.01417 0.00000 -0.01880 -0.01881 2.77365 R6 2.64667 -0.00057 0.00000 -0.00438 -0.00440 2.64227 R7 2.05735 -0.00038 0.00000 0.00054 0.00054 2.05788 R8 2.63793 -0.00095 0.00000 0.00127 0.00126 2.63919 R9 2.05824 -0.00039 0.00000 -0.00044 -0.00044 2.05779 R10 2.64660 -0.00058 0.00000 -0.00446 -0.00446 2.64214 R11 2.05831 -0.00037 0.00000 -0.00040 -0.00040 2.05791 R12 2.05737 -0.00038 0.00000 0.00054 0.00054 2.05790 R13 2.07573 -0.00678 0.00000 -0.02043 -0.02043 2.05530 R14 4.43027 -0.07477 0.00000 0.22114 0.22111 4.65138 R15 2.07519 -0.00677 0.00000 -0.02005 -0.02005 2.05514 R16 2.08124 -0.00627 0.00000 -0.01342 -0.01342 2.06781 R17 4.25085 -0.07386 0.00000 0.06486 0.06468 4.31553 R18 2.08060 -0.00628 0.00000 -0.01310 -0.01310 2.06750 R19 2.71754 -0.01542 0.00000 -0.01186 -0.01186 2.70568 R20 2.71828 -0.01547 0.00000 -0.01166 -0.01166 2.70663 A1 2.09131 -0.00130 0.00000 -0.00475 -0.00482 2.08649 A2 2.04727 0.00798 0.00000 0.03013 0.03033 2.07760 A3 2.14460 -0.00667 0.00000 -0.02538 -0.02551 2.11909 A4 2.09131 -0.00118 0.00000 -0.00564 -0.00561 2.08570 A5 2.05452 0.00810 0.00000 0.04001 0.04001 2.09452 A6 2.13735 -0.00691 0.00000 -0.03437 -0.03440 2.10296 A7 2.09238 0.00100 0.00000 0.00836 0.00836 2.10074 A8 2.09594 -0.00032 0.00000 -0.00584 -0.00585 2.09009 A9 2.09487 -0.00068 0.00000 -0.00252 -0.00252 2.09235 A10 2.09949 0.00023 0.00000 -0.00293 -0.00294 2.09656 A11 2.08800 -0.00012 0.00000 0.00219 0.00219 2.09019 A12 2.09569 -0.00011 0.00000 0.00075 0.00075 2.09644 A13 2.09943 0.00024 0.00000 -0.00318 -0.00317 2.09626 A14 2.09563 -0.00012 0.00000 0.00077 0.00076 2.09640 A15 2.08812 -0.00012 0.00000 0.00241 0.00241 2.09053 A16 2.09244 0.00102 0.00000 0.00813 0.00817 2.10061 A17 2.09496 -0.00036 0.00000 -0.00694 -0.00696 2.08800 A18 2.09578 -0.00066 0.00000 -0.00119 -0.00121 2.09457 A19 1.99391 0.00774 0.00000 0.04694 0.04216 2.03607 A20 1.98619 -0.02497 0.00000 -0.05108 -0.05060 1.93559 A21 1.99696 0.00762 0.00000 0.04473 0.04051 2.03747 A22 1.78737 0.00457 0.00000 -0.06411 -0.06338 1.72399 A23 1.87667 -0.00003 0.00000 0.06304 0.05812 1.93479 A24 1.80109 0.00497 0.00000 -0.05575 -0.05507 1.74602 A25 1.98221 0.00754 0.00000 0.03007 0.02857 2.01078 A26 2.03450 -0.02636 0.00000 -0.01288 -0.01302 2.02148 A27 1.98523 0.00748 0.00000 0.02774 0.02655 2.01178 A28 1.78058 0.00601 0.00000 -0.05296 -0.05245 1.72813 A29 1.86545 -0.00019 0.00000 0.04731 0.04466 1.91011 A30 1.79277 0.00640 0.00000 -0.04794 -0.04789 1.74488 A31 1.30101 0.03523 0.00000 -0.00719 -0.00793 1.29308 A32 1.97570 -0.00964 0.00000 -0.00628 -0.00636 1.96934 A33 1.96756 -0.00969 0.00000 -0.01134 -0.01122 1.95635 A34 1.98032 -0.00990 0.00000 -0.01243 -0.01245 1.96787 A35 1.97176 -0.01001 0.00000 -0.01721 -0.01702 1.95474 A36 2.11079 0.01088 0.00000 0.03454 0.03449 2.14527 D1 0.00020 -0.00001 0.00000 0.00035 0.00043 0.00063 D2 -3.13923 0.00006 0.00000 0.00231 0.00238 -3.13684 D3 3.13960 -0.00010 0.00000 -0.00170 -0.00150 3.13809 D4 0.00017 -0.00003 0.00000 0.00026 0.00045 0.00062 D5 -0.00273 -0.00002 0.00000 -0.00179 -0.00180 -0.00454 D6 3.14030 -0.00001 0.00000 -0.00054 -0.00051 3.13979 D7 3.14118 0.00005 0.00000 0.00031 0.00010 3.14128 D8 0.00103 0.00006 0.00000 0.00155 0.00139 0.00243 D9 2.00991 -0.00659 0.00000 -0.10066 -0.10290 1.90701 D10 -0.03459 0.00006 0.00000 -0.01302 -0.01305 -0.04764 D11 -2.09946 0.00659 0.00000 0.06611 0.06805 -2.03142 D12 -1.13395 -0.00667 0.00000 -0.10275 -0.10484 -1.23879 D13 3.10473 -0.00002 0.00000 -0.01510 -0.01499 3.08974 D14 1.03986 0.00650 0.00000 0.06402 0.06611 1.10597 D15 0.00247 0.00003 0.00000 0.00133 0.00123 0.00370 D16 -3.14037 0.00001 0.00000 0.00030 0.00024 -3.14013 D17 -3.14139 -0.00001 0.00000 -0.00064 -0.00064 3.14115 D18 -0.00105 -0.00004 0.00000 -0.00166 -0.00162 -0.00268 D19 -2.02599 0.00587 0.00000 0.07276 0.07387 -1.95211 D20 0.03661 -0.00007 0.00000 0.01535 0.01572 0.05234 D21 2.11824 -0.00588 0.00000 -0.03749 -0.03821 2.08003 D22 1.11784 0.00593 0.00000 0.07474 0.07581 1.19364 D23 -3.10275 -0.00001 0.00000 0.01733 0.01766 -3.08509 D24 -1.02112 -0.00582 0.00000 -0.03551 -0.03627 -1.05740 D25 -0.00262 -0.00003 0.00000 -0.00157 -0.00153 -0.00415 D26 3.13931 -0.00003 0.00000 -0.00160 -0.00156 3.13775 D27 3.14022 -0.00001 0.00000 -0.00054 -0.00054 3.13968 D28 -0.00103 0.00000 0.00000 -0.00057 -0.00057 -0.00161 D29 0.00007 0.00000 0.00000 0.00012 0.00015 0.00023 D30 -3.14128 0.00001 0.00000 -0.00002 -0.00004 -3.14132 D31 3.14133 -0.00001 0.00000 0.00015 0.00018 3.14151 D32 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 D33 0.00261 0.00003 0.00000 0.00156 0.00152 0.00413 D34 -3.14043 0.00002 0.00000 0.00031 0.00022 -3.14020 D35 -3.13921 0.00002 0.00000 0.00170 0.00171 -3.13750 D36 0.00093 0.00001 0.00000 0.00045 0.00041 0.00135 D37 0.03934 0.00033 0.00000 0.01467 0.01453 0.05387 D38 -1.86876 -0.00278 0.00000 0.02998 0.03003 -1.83873 D39 1.93925 0.00309 0.00000 -0.00497 -0.00501 1.93424 D40 -2.12168 0.00171 0.00000 0.02913 0.02845 -2.09323 D41 2.25341 -0.00139 0.00000 0.04444 0.04395 2.29736 D42 -0.22177 0.00448 0.00000 0.00949 0.00891 -0.21286 D43 2.21356 -0.00145 0.00000 0.00126 0.00153 2.21509 D44 0.30546 -0.00455 0.00000 0.01657 0.01703 0.32249 D45 -2.16971 0.00132 0.00000 -0.01839 -0.01801 -2.18772 D46 -0.04003 -0.00026 0.00000 -0.01531 -0.01516 -0.05520 D47 1.86233 0.00338 0.00000 -0.02305 -0.02308 1.83926 D48 -1.93472 -0.00361 0.00000 -0.00290 -0.00288 -1.93760 D49 2.12951 -0.00198 0.00000 -0.02463 -0.02452 2.10499 D50 -2.25131 0.00166 0.00000 -0.03237 -0.03244 -2.28374 D51 0.23483 -0.00533 0.00000 -0.01222 -0.01224 0.22259 D52 -2.22270 0.00174 0.00000 -0.00592 -0.00561 -2.22831 D53 -0.32034 0.00538 0.00000 -0.01366 -0.01352 -0.33386 D54 2.16580 -0.00161 0.00000 0.00649 0.00667 2.17248 Item Value Threshold Converged? Maximum Force 0.074774 0.000450 NO RMS Force 0.012152 0.000300 NO Maximum Displacement 0.115814 0.001800 NO RMS Displacement 0.026257 0.001200 NO Predicted change in Energy= 1.412760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926321 0.744456 -0.015784 2 6 0 -0.894050 -0.674596 -0.015245 3 6 0 -2.096775 -1.391794 0.006761 4 6 0 -3.321562 -0.717506 0.023602 5 6 0 -3.353053 0.678739 0.023586 6 6 0 -2.159758 1.407169 0.006452 7 6 0 0.333505 1.481903 -0.034358 8 6 0 0.393207 -1.379559 -0.032402 9 1 0 -2.076778 -2.480593 0.008646 10 1 0 -4.250840 -1.284995 0.037025 11 1 0 -4.307050 1.203748 0.036958 12 1 0 -2.186136 2.495845 0.007775 13 1 0 0.579483 2.004507 -0.955926 14 1 0 0.612426 -1.927198 -0.954029 15 16 0 2.252957 -0.056703 0.048740 16 8 0 2.892523 -0.078546 1.329554 17 8 0 2.980393 -0.077528 -1.184890 18 1 0 0.582954 -2.026321 0.829397 19 1 0 0.550158 2.102276 0.832204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419419 0.000000 3 C 2.435988 1.400501 0.000000 4 C 2.806433 2.428202 1.398232 0.000000 5 C 2.427941 2.807084 2.421905 1.396600 0.000000 6 C 1.400375 2.436439 2.799672 2.421638 1.398162 7 C 1.459909 2.481480 3.763786 4.266178 3.773478 8 C 2.500575 1.467753 2.490320 3.773720 4.274833 9 H 3.424192 2.158945 1.088985 2.158283 3.407416 10 H 3.895368 3.412237 2.156924 1.088936 2.159272 11 H 3.412193 3.896084 3.409261 2.159301 1.089001 12 H 2.157557 3.423699 3.888666 3.408089 2.159588 13 H 2.176934 3.199027 4.429896 4.856643 4.264029 14 H 3.222698 2.172509 2.923960 4.230293 4.844756 15 S 3.279302 3.207730 4.550208 5.613604 5.654100 16 O 4.131687 4.062252 5.326114 6.381899 6.425438 17 O 4.159913 4.090949 5.378192 6.448617 6.491909 18 H 3.266412 2.173044 2.874074 4.196135 4.843432 19 H 2.177785 3.242672 4.460508 4.857492 4.232656 6 7 8 9 10 6 C 0.000000 7 C 2.494716 0.000000 8 C 3.779550 2.862086 0.000000 9 H 3.888649 4.638178 2.704586 0.000000 10 H 3.409004 5.355095 4.645529 2.481291 0.000000 11 H 2.157121 4.649430 5.363833 4.306888 2.489378 12 H 1.088996 2.716329 4.655468 4.977640 4.307970 13 H 2.964190 1.087616 3.512763 5.301155 5.927799 14 H 4.441344 3.541972 1.094240 2.909434 5.004595 15 S 4.649383 2.461404 2.283681 4.962202 6.618777 16 O 5.429871 3.292998 3.129559 5.675261 7.358926 17 O 5.481311 3.280483 3.117217 5.724878 7.432481 18 H 4.470857 3.621593 1.094075 2.820314 4.954088 19 H 2.916965 1.087534 3.591010 5.346189 5.929208 11 12 13 14 15 11 H 0.000000 12 H 2.483675 0.000000 13 H 5.050271 2.969643 0.000000 14 H 5.914906 5.321684 3.931844 0.000000 15 S 6.680012 5.120812 2.838742 2.682469 0.000000 16 O 7.426233 5.845286 3.861695 3.719020 1.431785 17 O 7.499426 5.893871 3.186168 3.013610 1.432284 18 H 5.913834 5.365902 4.408511 1.786421 2.697727 19 H 5.003223 2.884768 1.791042 4.408080 2.859113 16 17 18 19 16 O 0.000000 17 O 2.515979 0.000000 18 H 3.062367 3.688205 0.000000 19 H 3.238829 3.837480 4.128728 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 -0.944244 0.741177 -0.026079 2 6 0 -0.886695 -0.677072 -0.029132 3 6 0 -2.076299 -1.415647 -0.001663 4 6 0 -3.312781 -0.763344 0.024108 5 6 0 -3.369140 0.632115 0.027625 6 6 0 -2.189136 1.381741 0.005110 7 6 0 0.302109 1.501009 -0.050409 8 6 0 0.412790 -1.358932 -0.055665 9 1 0 -2.036898 -2.503919 -0.002506 10 1 0 -4.231704 -1.347340 0.041720 11 1 0 -4.332241 1.139999 0.047952 12 1 0 -2.234896 2.469768 0.009199 13 1 0 0.533192 2.030023 -0.972175 14 1 0 0.636183 -1.900464 -0.979894 15 16 0 2.249132 -0.003317 0.017538 16 8 0 2.896677 -0.016686 1.294454 17 8 0 2.969391 -0.008346 -1.220460 18 1 0 0.619207 -2.004178 0.803433 19 1 0 0.512884 2.123160 0.816328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4531022 0.5386311 0.4876700 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 327.8479678223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000908 0.000396 -0.003019 Ang= -0.36 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) = 0.464121541254E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0014 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 0.014928287 -0.006246209 0.000171272 2 6 0.015347608 0.005747109 0.000247856 3 6 0.000030051 -0.000790497 0.000446039 4 6 -0.000060373 -0.000035678 0.000017363 5 6 -0.000027726 0.000061559 0.000011695 6 6 -0.000047528 0.000851578 0.000450269 7 6 0.043365809 -0.010098163 0.001124315 8 6 0.049559970 0.006646102 0.001204601 9 1 -0.000151058 0.000239602 -0.000024630 10 1 0.000204588 0.000140793 -0.000040978 11 1 0.000216531 -0.000126537 -0.000035687 12 1 -0.000147937 -0.000247166 -0.000016422 13 1 0.001218439 -0.005759875 0.001447741 14 1 -0.000348883 0.005110089 0.001576201 15 16 -0.109694287 0.006011591 -0.003908461 16 8 -0.006974720 -0.000496313 -0.007825690 17 8 -0.007517161 -0.000487590 0.007385284 18 1 -0.000651106 0.004844936 -0.001234792 19 1 0.000749496 -0.005365333 -0.000995976 ------------------------------------------------------------------- Cartesian Forces: Max 0.109694287 RMS 0.017494435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066765706 RMS 0.010369728 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03030 0.00023 0.00280 0.00830 0.01068 Eigenvalues --- 0.01176 0.01254 0.01308 0.01804 0.02097 Eigenvalues --- 0.02160 0.02568 0.02738 0.02741 0.03008 Eigenvalues --- 0.03121 0.03178 0.04017 0.04320 0.06201 Eigenvalues --- 0.06985 0.07330 0.07503 0.08223 0.08883 Eigenvalues --- 0.10767 0.10942 0.10971 0.13543 0.14066 Eigenvalues --- 0.15032 0.15424 0.15790 0.24056 0.24129 Eigenvalues --- 0.24263 0.25251 0.25489 0.26397 0.26460 Eigenvalues --- 0.27724 0.28106 0.35673 0.35955 0.44701 Eigenvalues --- 0.46577 0.47981 0.51584 0.53715 0.54320 Eigenvalues --- 0.68727 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 0.75682 0.48747 -0.16012 -0.12919 -0.12649 A22 A28 A30 A24 D22 1 -0.11806 -0.10983 -0.10479 -0.10311 0.08610 RFO step: Lambda0=7.328993282D-02 Lambda=-3.77689994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.02956005 RMS(Int)= 0.00474150 Iteration 2 RMS(Cart)= 0.00656186 RMS(Int)= 0.00098016 Iteration 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.00098012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68231 0.00419 0.00000 0.00113 0.00138 2.68369 R2 2.64633 0.00057 0.00000 0.00649 0.00650 2.65283 R3 2.75883 -0.00832 0.00000 -0.02158 -0.02137 2.73746 R4 2.64656 0.00054 0.00000 0.00723 0.00723 2.65379 R5 2.77365 -0.00909 0.00000 -0.01159 -0.01154 2.76211 R6 2.64227 -0.00038 0.00000 -0.00398 -0.00399 2.63829 R7 2.05788 -0.00024 0.00000 0.00077 0.00077 2.05865 R8 2.63919 -0.00064 0.00000 0.00113 0.00112 2.64031 R9 2.05779 -0.00025 0.00000 -0.00021 -0.00021 2.05758 R10 2.64214 -0.00046 0.00000 -0.00403 -0.00403 2.63811 R11 2.05791 -0.00025 0.00000 -0.00028 -0.00028 2.05763 R12 2.05790 -0.00024 0.00000 0.00065 0.00065 2.05855 R13 2.05530 -0.00372 0.00000 -0.01549 -0.01549 2.03981 R14 4.65138 -0.06623 0.00000 0.24851 0.24841 4.89979 R15 2.05514 -0.00370 0.00000 -0.01446 -0.01446 2.04068 R16 2.06781 -0.00395 0.00000 -0.00762 -0.00762 2.06020 R17 4.31553 -0.06677 0.00000 0.00396 0.00376 4.31929 R18 2.06750 -0.00395 0.00000 -0.00670 -0.00670 2.06081 R19 2.70568 -0.01011 0.00000 -0.00761 -0.00761 2.69807 R20 2.70663 -0.01017 0.00000 -0.00736 -0.00736 2.69927 A1 2.08649 -0.00098 0.00000 -0.00326 -0.00333 2.08316 A2 2.07760 0.00571 0.00000 0.02324 0.02344 2.10104 A3 2.11909 -0.00473 0.00000 -0.01999 -0.02013 2.09895 A4 2.08570 -0.00109 0.00000 -0.00698 -0.00697 2.07873 A5 2.09452 0.00575 0.00000 0.03779 0.03783 2.13236 A6 2.10296 -0.00466 0.00000 -0.03083 -0.03088 2.07207 A7 2.10074 0.00082 0.00000 0.00853 0.00854 2.10928 A8 2.09009 -0.00026 0.00000 -0.00524 -0.00524 2.08485 A9 2.09235 -0.00056 0.00000 -0.00330 -0.00330 2.08904 A10 2.09656 0.00024 0.00000 -0.00241 -0.00241 2.09415 A11 2.09019 -0.00010 0.00000 0.00180 0.00180 2.09199 A12 2.09644 -0.00013 0.00000 0.00061 0.00061 2.09705 A13 2.09626 0.00022 0.00000 -0.00319 -0.00318 2.09308 A14 2.09640 -0.00011 0.00000 0.00090 0.00089 2.09729 A15 2.09053 -0.00010 0.00000 0.00229 0.00228 2.09281 A16 2.10061 0.00079 0.00000 0.00729 0.00732 2.10793 A17 2.08800 -0.00024 0.00000 -0.00597 -0.00599 2.08201 A18 2.09457 -0.00055 0.00000 -0.00132 -0.00134 2.09323 A19 2.03607 0.00456 0.00000 0.04382 0.03814 2.07421 A20 1.93559 -0.01968 0.00000 -0.05710 -0.05643 1.87916 A21 2.03747 0.00428 0.00000 0.03712 0.03242 2.06989 A22 1.72399 0.00434 0.00000 -0.06572 -0.06482 1.65918 A23 1.93479 -0.00012 0.00000 0.04961 0.04442 1.97921 A24 1.74602 0.00495 0.00000 -0.04962 -0.04886 1.69715 A25 2.01078 0.00440 0.00000 0.02101 0.02037 2.03115 A26 2.02148 -0.02074 0.00000 0.00288 0.00265 2.02413 A27 2.01178 0.00422 0.00000 0.01418 0.01381 2.02559 A28 1.72813 0.00587 0.00000 -0.04579 -0.04529 1.68284 A29 1.91011 -0.00016 0.00000 0.03223 0.03048 1.94059 A30 1.74488 0.00635 0.00000 -0.03888 -0.03901 1.70587 A31 1.29308 0.02892 0.00000 -0.00837 -0.00931 1.28376 A32 1.96934 -0.00720 0.00000 0.00070 0.00062 1.96995 A33 1.95635 -0.00731 0.00000 -0.00875 -0.00864 1.94771 A34 1.96787 -0.00774 0.00000 -0.01228 -0.01226 1.95560 A35 1.95474 -0.00789 0.00000 -0.02036 -0.02007 1.93467 A36 2.14527 0.00799 0.00000 0.03018 0.02997 2.17524 D1 0.00063 -0.00001 0.00000 0.00074 0.00086 0.00149 D2 -3.13684 0.00008 0.00000 0.00488 0.00504 -3.13180 D3 3.13809 -0.00014 0.00000 -0.00355 -0.00328 3.13481 D4 0.00062 -0.00005 0.00000 0.00059 0.00090 0.00152 D5 -0.00454 -0.00004 0.00000 -0.00323 -0.00325 -0.00779 D6 3.13979 -0.00001 0.00000 -0.00083 -0.00080 3.13899 D7 3.14128 0.00006 0.00000 0.00106 0.00078 -3.14112 D8 0.00243 0.00009 0.00000 0.00346 0.00323 0.00566 D9 1.90701 -0.00533 0.00000 -0.11025 -0.11229 1.79472 D10 -0.04764 0.00001 0.00000 -0.01356 -0.01346 -0.06110 D11 -2.03142 0.00503 0.00000 0.06768 0.06928 -1.96214 D12 -1.23879 -0.00545 0.00000 -0.11458 -0.11643 -1.35522 D13 3.08974 -0.00011 0.00000 -0.01789 -0.01760 3.07215 D14 1.10597 0.00490 0.00000 0.06335 0.06514 1.17111 D15 0.00370 0.00006 0.00000 0.00223 0.00209 0.00579 D16 -3.14013 0.00001 0.00000 0.00027 0.00019 -3.13994 D17 3.14115 -0.00001 0.00000 -0.00177 -0.00178 3.13937 D18 -0.00268 -0.00006 0.00000 -0.00373 -0.00368 -0.00636 D19 -1.95211 0.00426 0.00000 0.06156 0.06220 -1.88991 D20 0.05234 0.00000 0.00000 0.01829 0.01879 0.07113 D21 2.08003 -0.00402 0.00000 -0.02098 -0.02117 2.05886 D22 1.19364 0.00434 0.00000 0.06569 0.06631 1.25996 D23 -3.08509 0.00009 0.00000 0.02242 0.02290 -3.06219 D24 -1.05740 -0.00394 0.00000 -0.01685 -0.01706 -1.07446 D25 -0.00415 -0.00005 0.00000 -0.00275 -0.00269 -0.00685 D26 3.13775 -0.00006 0.00000 -0.00295 -0.00290 3.13485 D27 3.13968 0.00000 0.00000 -0.00078 -0.00079 3.13889 D28 -0.00161 -0.00001 0.00000 -0.00098 -0.00100 -0.00260 D29 0.00023 0.00000 0.00000 0.00024 0.00029 0.00051 D30 -3.14132 0.00000 0.00000 -0.00016 -0.00019 -3.14151 D31 3.14151 0.00000 0.00000 0.00045 0.00050 -3.14118 D32 -0.00004 0.00001 0.00000 0.00004 0.00002 -0.00002 D33 0.00413 0.00005 0.00000 0.00276 0.00270 0.00683 D34 -3.14020 0.00003 0.00000 0.00034 0.00022 -3.13999 D35 -3.13750 0.00005 0.00000 0.00316 0.00317 -3.13433 D36 0.00135 0.00002 0.00000 0.00075 0.00069 0.00204 D37 0.05387 0.00046 0.00000 0.01574 0.01559 0.06946 D38 -1.83873 -0.00229 0.00000 0.03224 0.03241 -1.80632 D39 1.93424 0.00277 0.00000 -0.00783 -0.00785 1.92639 D40 -2.09323 0.00129 0.00000 0.02636 0.02560 -2.06763 D41 2.29736 -0.00146 0.00000 0.04286 0.04242 2.33978 D42 -0.21286 0.00360 0.00000 0.00280 0.00216 -0.21070 D43 2.21509 -0.00091 0.00000 0.00363 0.00374 2.21882 D44 0.32249 -0.00366 0.00000 0.02014 0.02056 0.34305 D45 -2.18772 0.00140 0.00000 -0.01993 -0.01970 -2.20743 D46 -0.05520 -0.00037 0.00000 -0.01689 -0.01672 -0.07192 D47 1.83926 0.00301 0.00000 -0.01705 -0.01713 1.82213 D48 -1.93760 -0.00334 0.00000 -0.00800 -0.00795 -1.94554 D49 2.10499 -0.00161 0.00000 -0.02120 -0.02121 2.08378 D50 -2.28374 0.00177 0.00000 -0.02136 -0.02163 -2.30537 D51 0.22259 -0.00458 0.00000 -0.01231 -0.01244 0.21015 D52 -2.22831 0.00124 0.00000 -0.00849 -0.00798 -2.23629 D53 -0.33386 0.00461 0.00000 -0.00865 -0.00839 -0.34225 D54 2.17248 -0.00173 0.00000 0.00040 0.00079 2.17327 Item Value Threshold Converged? Maximum Force 0.066766 0.000450 NO RMS Force 0.010370 0.000300 NO Maximum Displacement 0.143338 0.001800 NO RMS Displacement 0.034046 0.001200 NO Predicted change in Energy= 1.225121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934230 0.771296 -0.025270 2 6 0 -0.880369 -0.647831 -0.023817 3 6 0 -2.080203 -1.376850 0.008810 4 6 0 -3.314137 -0.724167 0.032604 5 6 0 -3.365685 0.672074 0.032358 6 6 0 -2.182539 1.412652 0.007684 7 6 0 0.286537 1.550752 -0.050067 8 6 0 0.385240 -1.378717 -0.044944 9 1 0 -2.045513 -2.465685 0.011669 10 1 0 -4.234634 -1.305429 0.051416 11 1 0 -4.326441 1.184132 0.050957 12 1 0 -2.222540 2.501257 0.009004 13 1 0 0.594722 2.006300 -0.978856 14 1 0 0.635044 -1.887839 -0.976047 15 16 0 2.279289 -0.104088 0.065474 16 8 0 2.884581 -0.154397 1.357598 17 8 0 2.996150 -0.150770 -1.169124 18 1 0 0.585654 -2.014623 0.818026 19 1 0 0.544359 2.135239 0.820591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420149 0.000000 3 C 2.434942 1.404327 0.000000 4 C 2.811355 2.435618 1.396121 0.000000 5 C 2.434161 2.814622 2.418906 1.397191 0.000000 6 C 1.403817 2.437669 2.791378 2.418083 1.396030 7 C 1.448599 2.489202 3.765073 4.259923 3.757339 8 C 2.522685 1.461645 2.466029 3.757637 4.275647 9 H 3.422625 2.159494 1.089392 2.154700 3.404234 10 H 3.900172 3.418946 2.156036 1.088824 2.160082 11 H 3.418090 3.903472 3.406757 2.160255 1.088853 12 H 2.157240 3.423340 3.880718 3.405216 2.157136 13 H 2.184549 3.183144 4.424524 4.874185 4.299714 14 H 3.230726 2.177346 2.933192 4.238813 4.855498 15 S 3.331851 3.207345 4.541838 5.627787 5.698179 16 O 4.165639 4.040623 5.287976 6.364303 6.442448 17 O 4.196009 4.072616 5.353518 6.449237 6.526376 18 H 3.283677 2.173947 2.858037 4.182168 4.842385 19 H 2.182211 3.238572 4.458932 4.866735 4.248600 6 7 8 9 10 6 C 0.000000 7 C 2.473610 0.000000 8 C 3.793152 2.931136 0.000000 9 H 3.880759 4.644786 2.663318 0.000000 10 H 3.406020 5.348744 4.621460 2.477907 0.000000 11 H 2.156480 4.628626 5.364450 4.304107 2.491254 12 H 1.089340 2.683732 4.675214 4.970096 4.305947 13 H 3.006470 1.079422 3.517729 5.286836 5.945729 14 H 4.449690 3.578101 1.090210 2.914597 5.010853 15 S 4.712934 2.592856 2.285672 4.927874 6.623791 16 O 5.472990 3.411581 3.116535 5.608868 7.328998 17 O 5.536063 3.389612 3.096529 5.671990 7.423423 18 H 4.479482 3.681705 1.090532 2.788675 4.932122 19 H 2.935800 1.079881 3.622480 5.341375 5.938738 11 12 13 14 15 11 H 0.000000 12 H 2.482534 0.000000 13 H 5.094538 3.026188 0.000000 14 H 5.925207 5.329191 3.894349 0.000000 15 S 6.730184 5.201680 2.895191 2.640090 0.000000 16 O 7.449685 5.912182 3.920598 3.675750 1.427758 17 O 7.542606 5.971262 3.233576 2.937603 1.428392 18 H 5.911777 5.379000 4.404167 1.799225 2.661743 19 H 5.022114 2.906609 1.804764 4.406959 2.931683 16 17 18 19 16 O 0.000000 17 O 2.529187 0.000000 18 H 3.006101 3.637747 0.000000 19 H 3.317748 3.898216 4.150068 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 -0.967659 0.764386 -0.035696 2 6 0 -0.864711 -0.652006 -0.043290 3 6 0 -2.038300 -1.422342 -0.005787 4 6 0 -3.293853 -0.812959 0.031549 5 6 0 -3.393689 0.580634 0.040192 6 6 0 -2.237114 1.361898 0.010842 7 6 0 0.225166 1.585808 -0.065225 8 6 0 0.425224 -1.338462 -0.078680 9 1 0 -1.965929 -2.509319 -0.009817 10 1 0 -4.193505 -1.425870 0.053968 11 1 0 -4.371411 1.058976 0.069358 12 1 0 -2.314751 2.448437 0.019091 13 1 0 0.509994 2.057148 -0.993591 14 1 0 0.685073 -1.833206 -1.014771 15 16 0 2.274848 0.000373 0.024787 16 8 0 2.891792 -0.036435 1.311845 17 8 0 2.983039 -0.014269 -1.215598 18 1 0 0.654392 -1.972042 0.778827 19 1 0 0.469533 2.173811 0.806944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191444 0.5350454 0.4840367 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 327.3174046647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002064 0.000391 -0.004783 Ang= -0.60 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) = 0.583685348569E-01 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010005014 -0.004949493 -0.000160593 2 6 0.010879981 0.003204570 -0.000133307 3 6 -0.000311300 -0.000498784 0.000854913 4 6 0.000020479 -0.000139734 0.000034717 5 6 0.000053623 0.000210405 0.000019595 6 6 -0.000259633 0.000640267 0.000895557 7 6 0.039368964 -0.014025682 0.001723107 8 6 0.049263706 0.010781165 0.002017808 9 1 -0.000109124 0.000149359 -0.000040621 10 1 0.000110233 0.000105654 -0.000072819 11 1 0.000145981 -0.000091123 -0.000063316 12 1 -0.000138750 -0.000159213 -0.000026336 13 1 0.000804990 -0.004013952 0.000088690 14 1 -0.001561027 0.003239206 0.000762150 15 16 -0.097326801 0.006944249 -0.004641844 16 8 -0.004190792 -0.000569470 -0.005291183 17 8 -0.004549319 -0.000527521 0.005016551 18 1 -0.002021638 0.002387686 -0.000943889 19 1 -0.000184585 -0.002687588 -0.000039180 ------------------------------------------------------------------- Cartesian Forces: Max 0.097326801 RMS 0.015803170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058923788 RMS 0.008701230 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03699 0.00025 0.00279 0.00765 0.01066 Eigenvalues --- 0.01176 0.01254 0.01303 0.01800 0.02085 Eigenvalues --- 0.02159 0.02562 0.02738 0.02741 0.03008 Eigenvalues --- 0.03134 0.03229 0.04001 0.04306 0.06148 Eigenvalues --- 0.06754 0.07291 0.07446 0.08197 0.08881 Eigenvalues --- 0.10766 0.10942 0.10970 0.13484 0.13952 Eigenvalues --- 0.15021 0.15412 0.15778 0.24055 0.24129 Eigenvalues --- 0.24232 0.25216 0.25474 0.26397 0.26455 Eigenvalues --- 0.27723 0.28106 0.35530 0.35937 0.44701 Eigenvalues --- 0.46544 0.47980 0.51581 0.53713 0.54316 Eigenvalues --- 0.68719 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 0.77978 0.44723 -0.15870 -0.14757 -0.14351 A22 A28 A30 A24 D22 1 -0.12299 -0.10694 -0.09954 -0.09366 0.08487 RFO step: Lambda0=5.862355835D-02 Lambda=-3.22856179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03606867 RMS(Int)= 0.00562547 Iteration 2 RMS(Cart)= 0.00788397 RMS(Int)= 0.00087930 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00087921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68369 0.00322 0.00000 0.00229 0.00264 2.68634 R2 2.65283 0.00061 0.00000 0.00569 0.00570 2.65853 R3 2.73746 -0.00452 0.00000 -0.01683 -0.01662 2.72083 R4 2.65379 0.00065 0.00000 0.00692 0.00693 2.66072 R5 2.76211 -0.00614 0.00000 -0.00670 -0.00655 2.75556 R6 2.63829 -0.00027 0.00000 -0.00372 -0.00374 2.63455 R7 2.05865 -0.00015 0.00000 0.00084 0.00084 2.05950 R8 2.64031 -0.00033 0.00000 0.00133 0.00131 2.64162 R9 2.05758 -0.00015 0.00000 -0.00001 -0.00001 2.05757 R10 2.63811 -0.00042 0.00000 -0.00380 -0.00380 2.63431 R11 2.05763 -0.00017 0.00000 -0.00023 -0.00023 2.05741 R12 2.05855 -0.00015 0.00000 0.00061 0.00061 2.05916 R13 2.03981 -0.00154 0.00000 -0.00979 -0.00979 2.03002 R14 4.89979 -0.05637 0.00000 0.25939 0.25917 5.15896 R15 2.04068 -0.00153 0.00000 -0.00849 -0.00849 2.03218 R16 2.06020 -0.00252 0.00000 -0.00298 -0.00298 2.05722 R17 4.31929 -0.05892 0.00000 -0.05464 -0.05481 4.26448 R18 2.06081 -0.00251 0.00000 -0.00179 -0.00179 2.05902 R19 2.69807 -0.00655 0.00000 -0.00481 -0.00481 2.69327 R20 2.69927 -0.00660 0.00000 -0.00433 -0.00433 2.69494 A1 2.08316 -0.00064 0.00000 -0.00132 -0.00139 2.08177 A2 2.10104 0.00392 0.00000 0.01602 0.01627 2.11731 A3 2.09895 -0.00327 0.00000 -0.01476 -0.01494 2.08402 A4 2.07873 -0.00091 0.00000 -0.00791 -0.00795 2.07078 A5 2.13236 0.00379 0.00000 0.03315 0.03333 2.16569 A6 2.07207 -0.00289 0.00000 -0.02528 -0.02545 2.04662 A7 2.10928 0.00060 0.00000 0.00802 0.00806 2.11734 A8 2.08485 -0.00019 0.00000 -0.00463 -0.00465 2.08020 A9 2.08904 -0.00041 0.00000 -0.00340 -0.00342 2.08562 A10 2.09415 0.00022 0.00000 -0.00163 -0.00163 2.09252 A11 2.09199 -0.00008 0.00000 0.00147 0.00147 2.09346 A12 2.09705 -0.00014 0.00000 0.00016 0.00016 2.09720 A13 2.09308 0.00018 0.00000 -0.00296 -0.00295 2.09013 A14 2.09729 -0.00010 0.00000 0.00074 0.00074 2.09803 A15 2.09281 -0.00008 0.00000 0.00222 0.00221 2.09503 A16 2.10793 0.00055 0.00000 0.00575 0.00580 2.11373 A17 2.08201 -0.00013 0.00000 -0.00469 -0.00471 2.07730 A18 2.09323 -0.00042 0.00000 -0.00108 -0.00111 2.09212 A19 2.07421 0.00232 0.00000 0.03530 0.02943 2.10364 A20 1.87916 -0.01512 0.00000 -0.05936 -0.05877 1.82039 A21 2.06989 0.00193 0.00000 0.02625 0.02228 2.09217 A22 1.65918 0.00381 0.00000 -0.06550 -0.06474 1.59444 A23 1.97921 0.00013 0.00000 0.03296 0.02860 2.00781 A24 1.69715 0.00475 0.00000 -0.03485 -0.03413 1.66302 A25 2.03115 0.00207 0.00000 0.01046 0.01045 2.04160 A26 2.02413 -0.01569 0.00000 0.01796 0.01769 2.04183 A27 2.02559 0.00184 0.00000 0.00099 0.00118 2.02677 A28 1.68284 0.00565 0.00000 -0.03421 -0.03371 1.64913 A29 1.94059 0.00009 0.00000 0.01889 0.01817 1.95876 A30 1.70587 0.00615 0.00000 -0.02456 -0.02484 1.68103 A31 1.28376 0.02303 0.00000 -0.01027 -0.01139 1.27237 A32 1.96995 -0.00504 0.00000 0.00932 0.00922 1.97918 A33 1.94771 -0.00524 0.00000 -0.00697 -0.00695 1.94077 A34 1.95560 -0.00598 0.00000 -0.01106 -0.01104 1.94456 A35 1.93467 -0.00613 0.00000 -0.02328 -0.02287 1.91180 A36 2.17524 0.00558 0.00000 0.02423 0.02377 2.19901 D1 0.00149 -0.00002 0.00000 0.00107 0.00125 0.00274 D2 -3.13180 0.00011 0.00000 0.00778 0.00805 -3.12375 D3 3.13481 -0.00020 0.00000 -0.00571 -0.00532 3.12949 D4 0.00152 -0.00007 0.00000 0.00099 0.00148 0.00301 D5 -0.00779 -0.00007 0.00000 -0.00490 -0.00496 -0.01274 D6 3.13899 -0.00001 0.00000 -0.00121 -0.00118 3.13782 D7 -3.14112 0.00008 0.00000 0.00172 0.00134 -3.13978 D8 0.00566 0.00013 0.00000 0.00541 0.00512 0.01078 D9 1.79472 -0.00426 0.00000 -0.11897 -0.12047 1.67425 D10 -0.06110 -0.00005 0.00000 -0.01531 -0.01506 -0.07617 D11 -1.96214 0.00335 0.00000 0.05531 0.05627 -1.90587 D12 -1.35522 -0.00443 0.00000 -0.12575 -0.12698 -1.48220 D13 3.07215 -0.00022 0.00000 -0.02209 -0.02158 3.05057 D14 1.17111 0.00318 0.00000 0.04853 0.04976 1.22086 D15 0.00579 0.00009 0.00000 0.00343 0.00324 0.00903 D16 -3.13994 0.00000 0.00000 0.00038 0.00028 -3.13966 D17 3.13937 0.00000 0.00000 -0.00276 -0.00282 3.13655 D18 -0.00636 -0.00009 0.00000 -0.00581 -0.00578 -0.01214 D19 -1.88991 0.00265 0.00000 0.04845 0.04876 -1.84115 D20 0.07113 0.00014 0.00000 0.02369 0.02437 0.09550 D21 2.05886 -0.00200 0.00000 0.00497 0.00510 2.06396 D22 1.25996 0.00277 0.00000 0.05505 0.05540 1.31536 D23 -3.06219 0.00026 0.00000 0.03029 0.03101 -3.03118 D24 -1.07446 -0.00188 0.00000 0.01156 0.01175 -1.06272 D25 -0.00685 -0.00008 0.00000 -0.00418 -0.00412 -0.01097 D26 3.13485 -0.00010 0.00000 -0.00459 -0.00453 3.13032 D27 3.13889 0.00000 0.00000 -0.00112 -0.00115 3.13774 D28 -0.00260 -0.00001 0.00000 -0.00152 -0.00155 -0.00416 D29 0.00051 -0.00001 0.00000 0.00033 0.00039 0.00090 D30 -3.14151 -0.00001 0.00000 -0.00032 -0.00035 3.14132 D31 -3.14118 0.00001 0.00000 0.00073 0.00079 -3.14038 D32 -0.00002 0.00001 0.00000 0.00008 0.00005 0.00003 D33 0.00683 0.00008 0.00000 0.00422 0.00415 0.01098 D34 -3.13999 0.00003 0.00000 0.00050 0.00033 -3.13966 D35 -3.13433 0.00008 0.00000 0.00487 0.00489 -3.12944 D36 0.00204 0.00003 0.00000 0.00115 0.00107 0.00311 D37 0.06946 0.00061 0.00000 0.01872 0.01860 0.08805 D38 -1.80632 -0.00176 0.00000 0.03612 0.03651 -1.76980 D39 1.92639 0.00241 0.00000 -0.00872 -0.00867 1.91772 D40 -2.06763 0.00106 0.00000 0.02679 0.02582 -2.04182 D41 2.33978 -0.00130 0.00000 0.04419 0.04373 2.38351 D42 -0.21070 0.00287 0.00000 -0.00066 -0.00145 -0.21215 D43 2.21882 -0.00049 0.00000 0.01035 0.01019 2.22902 D44 0.34305 -0.00285 0.00000 0.02774 0.02811 0.37116 D45 -2.20743 0.00132 0.00000 -0.01710 -0.01707 -2.22450 D46 -0.07192 -0.00049 0.00000 -0.02062 -0.02049 -0.09240 D47 1.82213 0.00262 0.00000 -0.01186 -0.01203 1.81010 D48 -1.94554 -0.00303 0.00000 -0.01432 -0.01425 -1.95979 D49 2.08378 -0.00145 0.00000 -0.02235 -0.02233 2.06145 D50 -2.30537 0.00165 0.00000 -0.01359 -0.01387 -2.31924 D51 0.21015 -0.00399 0.00000 -0.01605 -0.01609 0.19406 D52 -2.23629 0.00082 0.00000 -0.01399 -0.01351 -2.24980 D53 -0.34225 0.00393 0.00000 -0.00523 -0.00505 -0.34730 D54 2.17327 -0.00172 0.00000 -0.00769 -0.00727 2.16600 Item Value Threshold Converged? Maximum Force 0.058924 0.000450 NO RMS Force 0.008701 0.000300 NO Maximum Displacement 0.190119 0.001800 NO RMS Displacement 0.041637 0.001200 NO Predicted change in Energy= 8.695261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944917 0.804884 -0.038087 2 6 0 -0.862822 -0.614289 -0.035194 3 6 0 -2.056584 -1.359386 0.011743 4 6 0 -3.301323 -0.732319 0.044074 5 6 0 -3.378490 0.663433 0.043328 6 6 0 -2.208784 1.420995 0.009121 7 6 0 0.239526 1.622868 -0.070090 8 6 0 0.389752 -1.360443 -0.059827 9 1 0 -2.003828 -2.447937 0.016182 10 1 0 -4.210763 -1.330476 0.069551 11 1 0 -4.347845 1.158476 0.068237 12 1 0 -2.266719 2.509115 0.010304 13 1 0 0.611503 2.008340 -1.001241 14 1 0 0.661177 -1.838816 -0.999303 15 16 0 2.297528 -0.164015 0.086774 16 8 0 2.870088 -0.255004 1.388747 17 8 0 3.006522 -0.243673 -1.148031 18 1 0 0.583613 -2.001014 0.799988 19 1 0 0.527653 2.182564 0.801792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421548 0.000000 3 C 2.433588 1.407992 0.000000 4 C 2.814675 2.442643 1.394143 0.000000 5 C 2.439040 2.822645 2.416656 1.397883 0.000000 6 C 1.406834 2.440483 2.784544 2.414875 1.394016 7 C 1.439801 2.494245 3.764659 4.254122 3.744786 8 C 2.543709 1.458181 2.447383 3.745580 4.278593 9 H 3.421270 2.160278 1.089838 2.151190 3.401625 10 H 3.903473 3.425290 2.155149 1.088817 2.160795 11 H 3.422901 3.911366 3.404805 2.161226 1.088732 12 H 2.157291 3.424711 3.874204 3.402710 2.154917 13 H 2.190528 3.159915 4.414340 4.890205 4.338196 14 H 3.239232 2.179804 2.939097 4.244335 4.864899 15 S 3.386415 3.194594 4.515842 5.627781 5.736178 16 O 4.208738 4.011397 5.233344 6.334216 6.457430 17 O 4.236191 4.043215 5.312715 6.438075 6.558244 18 H 3.303308 2.170878 2.829074 4.156167 4.834260 19 H 2.184459 3.233628 4.455095 4.871523 4.259223 6 7 8 9 10 6 C 0.000000 7 C 2.457896 0.000000 8 C 3.807038 2.987109 0.000000 9 H 3.874363 4.648821 2.630142 0.000000 10 H 3.403257 5.342922 4.602432 2.474294 0.000000 11 H 2.155920 4.612892 5.367139 4.301551 2.492724 12 H 1.089662 2.659541 4.694170 4.964021 4.304100 13 H 3.052839 1.074242 3.504873 5.266262 5.962259 14 H 4.458695 3.608945 1.088636 2.916246 5.013648 15 S 4.777566 2.730005 2.256666 4.870621 6.612018 16 O 5.523340 3.546049 3.077731 5.517966 7.282539 17 O 5.595493 3.507449 3.046121 5.596229 7.399517 18 H 4.486992 3.742721 1.089585 2.740245 4.895836 19 H 2.948967 1.075386 3.648876 5.335459 5.943923 11 12 13 14 15 11 H 0.000000 12 H 2.481666 0.000000 13 H 5.144043 3.091627 0.000000 14 H 5.934114 5.338200 3.847477 0.000000 15 S 6.775714 5.289973 2.957293 2.581117 0.000000 16 O 7.472632 5.993933 3.991989 3.618084 1.425215 17 O 7.584988 6.060251 3.290779 2.840290 1.426100 18 H 5.902298 5.393446 4.395467 1.808252 2.611655 19 H 5.035607 2.922602 1.813371 4.408318 3.024920 16 17 18 19 16 O 0.000000 17 O 2.540469 0.000000 18 H 2.936521 3.571207 0.000000 19 H 3.431217 3.979098 4.183953 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 -0.998384 0.792646 -0.046369 2 6 0 -0.836513 -0.619562 -0.062657 3 6 0 -1.985888 -1.431343 -0.013758 4 6 0 -3.263544 -0.875944 0.038807 5 6 0 -3.419154 0.513133 0.056892 6 6 0 -2.294365 1.335843 0.021116 7 6 0 0.137740 1.676481 -0.079302 8 6 0 0.455747 -1.293503 -0.109144 9 1 0 -1.871902 -2.515155 -0.023934 10 1 0 -4.137558 -1.524724 0.065385 11 1 0 -4.414523 0.952356 0.097646 12 1 0 -2.413438 2.418863 0.036957 13 1 0 0.477681 2.093825 -1.008958 14 1 0 0.743837 -1.744130 -1.057336 15 16 0 2.294583 0.006739 0.034364 16 8 0 2.884929 -0.067921 1.329415 17 8 0 2.993997 -0.017496 -1.208211 18 1 0 0.694330 -1.932716 0.740373 19 1 0 0.403001 2.240699 0.796912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883228 0.5325532 0.4813870 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 326.9476052342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.003891 0.000432 -0.006206 Ang= -0.84 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) = 0.669558226289E-01 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0020 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 0.006881480 -0.004203131 -0.000577033 2 6 0.007488962 0.001493220 -0.000725984 3 6 -0.000606261 -0.000355112 0.001474580 4 6 0.000192027 -0.000414001 0.000057897 5 6 0.000223608 0.000544192 0.000025313 6 6 -0.000575942 0.000479615 0.001613421 7 6 0.034503145 -0.015796049 0.002227449 8 6 0.047679230 0.012859943 0.002872915 9 1 -0.000076697 0.000086746 -0.000061996 10 1 0.000046301 0.000077767 -0.000121785 11 1 0.000092558 -0.000065971 -0.000104875 12 1 -0.000112446 -0.000096174 -0.000041038 13 1 0.000752268 -0.003215914 -0.000796180 14 1 -0.002589688 0.001933951 0.000080694 15 16 -0.084613557 0.008023051 -0.005189093 16 8 -0.002338042 -0.000690985 -0.003402690 17 8 -0.002412156 -0.000558804 0.003321553 18 1 -0.003271964 0.000274890 -0.001017962 19 1 -0.001262824 -0.000377237 0.000364815 ------------------------------------------------------------------- Cartesian Forces: Max 0.084613557 RMS 0.014107157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051058134 RMS 0.007261057 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03909 -0.00029 0.00277 0.00753 0.01065 Eigenvalues --- 0.01175 0.01254 0.01294 0.01794 0.02068 Eigenvalues --- 0.02158 0.02555 0.02738 0.02741 0.03008 Eigenvalues --- 0.03125 0.03273 0.03977 0.04289 0.06064 Eigenvalues --- 0.06473 0.07246 0.07425 0.08199 0.08871 Eigenvalues --- 0.10766 0.10942 0.10970 0.13399 0.13824 Eigenvalues --- 0.15011 0.15400 0.15768 0.24052 0.24128 Eigenvalues --- 0.24194 0.25193 0.25464 0.26397 0.26453 Eigenvalues --- 0.27723 0.28106 0.35396 0.35914 0.44701 Eigenvalues --- 0.46501 0.47978 0.51577 0.53711 0.54311 Eigenvalues --- 0.68711 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.78473 -0.43514 0.16572 0.16008 0.15888 A22 A28 A30 D22 A26 1 0.12767 0.10197 0.09281 -0.08702 -0.08515 RFO step: Lambda0=4.680626474D-02 Lambda=-2.84278221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05119473 RMS(Int)= 0.00500022 Iteration 2 RMS(Cart)= 0.00685937 RMS(Int)= 0.00086806 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00086800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68634 0.00216 0.00000 0.00157 0.00200 2.68833 R2 2.65853 0.00071 0.00000 0.00648 0.00647 2.66500 R3 2.72083 -0.00224 0.00000 -0.01256 -0.01235 2.70848 R4 2.66072 0.00074 0.00000 0.00789 0.00788 2.66860 R5 2.75556 -0.00439 0.00000 -0.00367 -0.00339 2.75217 R6 2.63455 -0.00032 0.00000 -0.00474 -0.00474 2.62981 R7 2.05950 -0.00009 0.00000 0.00089 0.00089 2.06038 R8 2.64162 0.00005 0.00000 0.00301 0.00301 2.64463 R9 2.05757 -0.00008 0.00000 0.00015 0.00015 2.05772 R10 2.63431 -0.00052 0.00000 -0.00496 -0.00495 2.62936 R11 2.05741 -0.00011 0.00000 -0.00019 -0.00019 2.05721 R12 2.05916 -0.00009 0.00000 0.00056 0.00056 2.05972 R13 2.03002 -0.00020 0.00000 -0.00373 -0.00373 2.02629 R14 5.15896 -0.04706 0.00000 0.25347 0.25308 5.41204 R15 2.03218 -0.00024 0.00000 -0.00260 -0.00260 2.02958 R16 2.05722 -0.00157 0.00000 0.00040 0.00040 2.05762 R17 4.26448 -0.05106 0.00000 -0.09567 -0.09576 4.16872 R18 2.05902 -0.00155 0.00000 0.00183 0.00183 2.06084 R19 2.69327 -0.00400 0.00000 -0.00260 -0.00260 2.69067 R20 2.69494 -0.00404 0.00000 -0.00136 -0.00136 2.69358 A1 2.08177 -0.00042 0.00000 0.00040 0.00033 2.08210 A2 2.11731 0.00276 0.00000 0.01167 0.01168 2.12899 A3 2.08402 -0.00234 0.00000 -0.01221 -0.01220 2.07182 A4 2.07078 -0.00064 0.00000 -0.00841 -0.00844 2.06234 A5 2.16569 0.00234 0.00000 0.02819 0.02827 2.19396 A6 2.04662 -0.00170 0.00000 -0.01993 -0.02006 2.02657 A7 2.11734 0.00038 0.00000 0.00729 0.00730 2.12464 A8 2.08020 -0.00012 0.00000 -0.00452 -0.00453 2.07568 A9 2.08562 -0.00026 0.00000 -0.00281 -0.00281 2.08281 A10 2.09252 0.00018 0.00000 -0.00093 -0.00092 2.09160 A11 2.09346 -0.00005 0.00000 0.00171 0.00171 2.09517 A12 2.09720 -0.00013 0.00000 -0.00078 -0.00079 2.09642 A13 2.09013 0.00015 0.00000 -0.00271 -0.00268 2.08745 A14 2.09803 -0.00009 0.00000 0.00003 0.00002 2.09804 A15 2.09503 -0.00006 0.00000 0.00268 0.00267 2.09769 A16 2.11373 0.00036 0.00000 0.00421 0.00421 2.11794 A17 2.07730 -0.00006 0.00000 -0.00391 -0.00391 2.07339 A18 2.09212 -0.00030 0.00000 -0.00036 -0.00038 2.09175 A19 2.10364 0.00099 0.00000 0.02507 0.01876 2.12240 A20 1.82039 -0.01161 0.00000 -0.06086 -0.06057 1.75982 A21 2.09217 0.00045 0.00000 0.01733 0.01528 2.10745 A22 1.59444 0.00310 0.00000 -0.07269 -0.07257 1.52187 A23 2.00781 0.00047 0.00000 0.01654 0.01379 2.02160 A24 1.66302 0.00472 0.00000 -0.00514 -0.00406 1.65896 A25 2.04160 0.00050 0.00000 0.00144 0.00150 2.04310 A26 2.04183 -0.01177 0.00000 0.02577 0.02513 2.06695 A27 2.02677 0.00023 0.00000 -0.01037 -0.01007 2.01670 A28 1.64913 0.00554 0.00000 -0.02133 -0.02020 1.62893 A29 1.95876 0.00027 0.00000 0.00872 0.00856 1.96732 A30 1.68103 0.00605 0.00000 -0.00463 -0.00524 1.67580 A31 1.27237 0.01817 0.00000 -0.01186 -0.01337 1.25901 A32 1.97918 -0.00330 0.00000 0.02168 0.02153 2.00071 A33 1.94077 -0.00369 0.00000 -0.01087 -0.01088 1.92989 A34 1.94456 -0.00466 0.00000 -0.00720 -0.00728 1.93728 A35 1.91180 -0.00478 0.00000 -0.02849 -0.02780 1.88400 A36 2.19901 0.00375 0.00000 0.01834 0.01760 2.21661 D1 0.00274 -0.00004 0.00000 0.00203 0.00253 0.00527 D2 -3.12375 0.00015 0.00000 0.01483 0.01568 -3.10806 D3 3.12949 -0.00028 0.00000 -0.00954 -0.00854 3.12095 D4 0.00301 -0.00010 0.00000 0.00327 0.00461 0.00761 D5 -0.01274 -0.00010 0.00000 -0.00918 -0.00943 -0.02217 D6 3.13782 -0.00001 0.00000 -0.00245 -0.00243 3.13539 D7 -3.13978 0.00010 0.00000 0.00196 0.00109 -3.13870 D8 0.01078 0.00019 0.00000 0.00869 0.00808 0.01886 D9 1.67425 -0.00353 0.00000 -0.15357 -0.15452 1.51973 D10 -0.07617 -0.00017 0.00000 -0.03496 -0.03418 -0.11035 D11 -1.90587 0.00154 0.00000 0.00440 0.00484 -1.90103 D12 -1.48220 -0.00376 0.00000 -0.16505 -0.16543 -1.64763 D13 3.05057 -0.00040 0.00000 -0.04644 -0.04509 3.00548 D14 1.22086 0.00131 0.00000 -0.00707 -0.00608 1.21479 D15 0.00903 0.00014 0.00000 0.00642 0.00598 0.01501 D16 -3.13966 0.00001 0.00000 0.00111 0.00094 -3.13872 D17 3.13655 0.00000 0.00000 -0.00510 -0.00550 3.13105 D18 -0.01214 -0.00013 0.00000 -0.01040 -0.01054 -0.02268 D19 -1.84115 0.00129 0.00000 0.05936 0.05983 -1.78132 D20 0.09550 0.00038 0.00000 0.05082 0.05234 0.14784 D21 2.06396 -0.00007 0.00000 0.05594 0.05623 2.12019 D22 1.31536 0.00147 0.00000 0.07192 0.07266 1.38802 D23 -3.03118 0.00056 0.00000 0.06338 0.06517 -2.96601 D24 -1.06272 0.00011 0.00000 0.06850 0.06905 -0.99366 D25 -0.01097 -0.00012 0.00000 -0.00787 -0.00779 -0.01876 D26 3.13032 -0.00016 0.00000 -0.00842 -0.00827 3.12205 D27 3.13774 0.00001 0.00000 -0.00254 -0.00273 3.13501 D28 -0.00416 -0.00002 0.00000 -0.00309 -0.00320 -0.00736 D29 0.00090 -0.00002 0.00000 0.00065 0.00084 0.00174 D30 3.14132 -0.00002 0.00000 -0.00040 -0.00042 3.14091 D31 -3.14038 0.00002 0.00000 0.00120 0.00131 -3.13907 D32 0.00003 0.00002 0.00000 0.00015 0.00006 0.00009 D33 0.01098 0.00013 0.00000 0.00787 0.00775 0.01873 D34 -3.13966 0.00004 0.00000 0.00106 0.00067 -3.13900 D35 -3.12944 0.00013 0.00000 0.00892 0.00900 -3.12044 D36 0.00311 0.00005 0.00000 0.00211 0.00192 0.00503 D37 0.08805 0.00082 0.00000 0.04224 0.04200 0.13006 D38 -1.76980 -0.00121 0.00000 0.05867 0.05941 -1.71040 D39 1.91772 0.00220 0.00000 0.00963 0.00985 1.92757 D40 -2.04182 0.00098 0.00000 0.05029 0.04857 -1.99325 D41 2.38351 -0.00105 0.00000 0.06672 0.06597 2.44948 D42 -0.21215 0.00236 0.00000 0.01768 0.01642 -0.19573 D43 2.22902 -0.00017 0.00000 0.04225 0.04166 2.27067 D44 0.37116 -0.00220 0.00000 0.05867 0.05906 0.43022 D45 -2.22450 0.00121 0.00000 0.00963 0.00951 -2.21500 D46 -0.09240 -0.00068 0.00000 -0.04557 -0.04546 -0.13787 D47 1.81010 0.00221 0.00000 -0.02421 -0.02457 1.78553 D48 -1.95979 -0.00275 0.00000 -0.03659 -0.03655 -1.99634 D49 2.06145 -0.00148 0.00000 -0.04688 -0.04652 2.01493 D50 -2.31924 0.00141 0.00000 -0.02552 -0.02562 -2.34485 D51 0.19406 -0.00355 0.00000 -0.03790 -0.03760 0.15646 D52 -2.24980 0.00044 0.00000 -0.04192 -0.04143 -2.29123 D53 -0.34730 0.00334 0.00000 -0.02056 -0.02053 -0.36783 D54 2.16600 -0.00162 0.00000 -0.03294 -0.03252 2.13348 Item Value Threshold Converged? Maximum Force 0.051058 0.000450 NO RMS Force 0.007261 0.000300 NO Maximum Displacement 0.226089 0.001800 NO RMS Displacement 0.055371 0.001200 NO Predicted change in Energy= 4.495431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955287 0.840454 -0.061615 2 6 0 -0.841512 -0.577588 -0.057736 3 6 0 -2.027089 -1.341174 0.016763 4 6 0 -3.281910 -0.741589 0.067410 5 6 0 -3.387371 0.653910 0.067528 6 6 0 -2.233967 1.430348 0.014782 7 6 0 0.194968 1.694185 -0.109590 8 6 0 0.404784 -1.330378 -0.091081 9 1 0 -1.954210 -2.429022 0.023323 10 1 0 -4.179176 -1.357314 0.106104 11 1 0 -4.365966 1.129265 0.106355 12 1 0 -2.311325 2.517556 0.017123 13 1 0 0.639560 1.986226 -1.040613 14 1 0 0.695727 -1.764740 -1.046207 15 16 0 2.303123 -0.229138 0.132487 16 8 0 2.825384 -0.374645 1.449070 17 8 0 3.022519 -0.340735 -1.092960 18 1 0 0.566922 -2.008991 0.747072 19 1 0 0.490109 2.266678 0.749850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422605 0.000000 3 C 2.431955 1.412164 0.000000 4 C 2.816502 2.449103 1.391634 0.000000 5 C 2.442644 2.830844 2.415223 1.399478 0.000000 6 C 1.410260 2.444585 2.779233 2.412108 1.391395 7 C 1.433264 2.497585 3.763895 4.248884 3.734528 8 C 2.561870 1.456385 2.434287 3.736778 4.282872 9 H 3.419728 2.161591 1.090306 2.147594 3.400055 10 H 3.905352 3.431446 2.154002 1.088898 2.161820 11 H 3.427004 3.919445 3.403151 2.162588 1.088631 12 H 2.158172 3.427225 3.869184 3.400969 2.152578 13 H 2.194258 3.119738 4.393250 4.903736 4.383973 14 H 3.237639 2.179336 2.953479 4.255418 4.874625 15 S 3.434958 3.169594 4.472219 5.608871 5.758968 16 O 4.248778 3.969607 5.150939 6.272375 6.447086 17 O 4.275725 4.007308 5.266014 6.422848 6.589594 18 H 3.330230 2.163403 2.776368 4.108742 4.815522 19 H 2.186723 3.242724 4.459854 4.872733 4.254578 6 7 8 9 10 6 C 0.000000 7 C 2.446386 0.000000 8 C 3.820448 3.031889 0.000000 9 H 3.869505 4.651609 2.604795 0.000000 10 H 3.400476 5.337725 4.588278 2.471009 0.000000 11 H 2.155100 4.600857 5.371115 4.299403 2.493585 12 H 1.089959 2.641118 4.711215 4.959456 4.302488 13 H 3.111273 1.072266 3.457831 5.230107 5.976156 14 H 4.462890 3.618311 1.088846 2.933826 5.025783 15 S 4.832486 2.863928 2.205992 4.793359 6.579793 16 O 5.559876 3.691689 3.024037 5.394232 7.199518 17 O 5.656366 3.619801 2.972489 5.511340 7.371269 18 H 4.495584 3.819127 1.090551 2.656378 4.833318 19 H 2.942850 1.074008 3.695031 5.343420 5.945583 11 12 13 14 15 11 H 0.000000 12 H 2.481303 0.000000 13 H 5.206267 3.179440 0.000000 14 H 5.943433 5.339578 3.751390 0.000000 15 S 6.806077 5.371290 3.008560 2.516171 0.000000 16 O 7.468611 6.066389 4.068177 3.562894 1.423841 17 O 7.628169 6.152398 3.331063 2.728358 1.425379 18 H 5.881543 5.413571 4.377539 1.814414 2.561247 19 H 5.028843 2.906521 1.818447 4.418193 3.145989 16 17 18 19 16 O 0.000000 17 O 2.549888 0.000000 18 H 2.874812 3.492671 0.000000 19 H 3.594302 4.075248 4.276359 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 -1.031331 0.822152 -0.066360 2 6 0 -0.803660 -0.581658 -0.102273 3 6 0 -1.922559 -1.440358 -0.032239 4 6 0 -3.220644 -0.945804 0.051655 5 6 0 -3.438149 0.436113 0.090842 6 6 0 -2.352006 1.304455 0.043336 7 6 0 0.045523 1.767129 -0.106969 8 6 0 0.498539 -1.229999 -0.172887 9 1 0 -1.762201 -2.518545 -0.056009 10 1 0 -4.064678 -1.632921 0.085958 11 1 0 -4.451118 0.829547 0.155807 12 1 0 -2.516637 2.381412 0.076047 13 1 0 0.450417 2.118096 -1.035752 14 1 0 0.808432 -1.614624 -1.143256 15 16 0 2.305296 0.015140 0.054400 16 8 0 2.858269 -0.121510 1.359341 17 8 0 3.011939 -0.006242 -1.183301 18 1 0 0.728001 -1.914642 0.644373 19 1 0 0.307103 2.339286 0.763493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3555451 0.5322100 0.4806331 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 326.7977541633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.007860 0.001121 -0.006988 Ang= -1.21 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) = 0.713840347314E-01 A.U. after 19 cycles NFock= 18 Conv=0.92D-08 -V/T= 1.0021 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 0.007121090 -0.002737269 -0.001150307 2 6 0.005786694 0.000238463 -0.001640429 3 6 -0.001778538 -0.000489622 0.002755428 4 6 0.000943610 -0.001593581 0.000081321 5 6 0.000885626 0.001899603 -0.000001195 6 6 -0.002203868 0.000352092 0.003101160 7 6 0.029184075 -0.017103745 0.002804484 8 6 0.043280725 0.013356476 0.003996791 9 1 -0.000073968 0.000038728 -0.000111897 10 1 -0.000006096 0.000058472 -0.000223274 11 1 0.000031374 -0.000055439 -0.000181542 12 1 -0.000059107 -0.000037540 -0.000065948 13 1 0.001220293 -0.003562757 -0.000735986 14 1 -0.002974407 0.001345892 -0.000609561 15 16 -0.072145057 0.009257681 -0.006430209 16 8 -0.001036705 -0.000796485 -0.001938171 17 8 -0.000725009 -0.000441794 0.002095749 18 1 -0.004268382 -0.001668911 -0.001509704 19 1 -0.003182351 0.001939735 -0.000236708 ------------------------------------------------------------------- Cartesian Forces: Max 0.072145057 RMS 0.012393072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042738125 RMS 0.006030098 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03939 -0.00331 0.00275 0.00921 0.01068 Eigenvalues --- 0.01178 0.01254 0.01310 0.01788 0.02048 Eigenvalues --- 0.02157 0.02547 0.02737 0.02740 0.03007 Eigenvalues --- 0.03114 0.03298 0.03955 0.04275 0.05942 Eigenvalues --- 0.06205 0.07202 0.07433 0.08228 0.08856 Eigenvalues --- 0.10765 0.10942 0.10969 0.13271 0.13706 Eigenvalues --- 0.14997 0.15390 0.15756 0.24049 0.24126 Eigenvalues --- 0.24160 0.25183 0.25459 0.26396 0.26452 Eigenvalues --- 0.27722 0.28106 0.35252 0.35877 0.44701 Eigenvalues --- 0.46435 0.47979 0.51570 0.53708 0.54306 Eigenvalues --- 0.68698 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.76506 -0.45503 0.18601 0.17867 0.15930 A22 D22 A28 D19 A30 1 0.13446 -0.09959 0.09841 -0.09175 0.08842 RFO step: Lambda0=3.634114236D-02 Lambda=-2.67736606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05644416 RMS(Int)= 0.00492746 Iteration 2 RMS(Cart)= 0.00656157 RMS(Int)= 0.00097483 Iteration 3 RMS(Cart)= 0.00001595 RMS(Int)= 0.00097477 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68833 0.00147 0.00000 -0.00220 -0.00182 2.68651 R2 2.66500 0.00173 0.00000 0.01456 0.01454 2.67954 R3 2.70848 -0.00244 0.00000 -0.01672 -0.01662 2.69186 R4 2.66860 0.00144 0.00000 0.01458 0.01457 2.68317 R5 2.75217 -0.00394 0.00000 -0.00822 -0.00784 2.74433 R6 2.62981 -0.00095 0.00000 -0.01135 -0.01133 2.61847 R7 2.06038 -0.00004 0.00000 0.00103 0.00103 2.06141 R8 2.64463 0.00112 0.00000 0.01005 0.01009 2.65472 R9 2.05772 -0.00004 0.00000 0.00030 0.00030 2.05802 R10 2.62936 -0.00124 0.00000 -0.01219 -0.01216 2.61719 R11 2.05721 -0.00006 0.00000 -0.00003 -0.00003 2.05718 R12 2.05972 -0.00003 0.00000 0.00073 0.00073 2.06045 R13 2.02629 0.00017 0.00000 -0.00116 -0.00116 2.02513 R14 5.41204 -0.03905 0.00000 0.25050 0.25002 5.66206 R15 2.02958 -0.00003 0.00000 0.00060 0.00060 2.03018 R16 2.05762 -0.00080 0.00000 0.00003 0.00003 2.05765 R17 4.16872 -0.04274 0.00000 -0.06893 -0.06887 4.09986 R18 2.06084 -0.00076 0.00000 0.00293 0.00293 2.06377 R19 2.69067 -0.00209 0.00000 -0.00086 -0.00086 2.68981 R20 2.69358 -0.00213 0.00000 0.00096 0.00096 2.69454 A1 2.08210 -0.00051 0.00000 -0.00056 -0.00056 2.08154 A2 2.12899 0.00233 0.00000 0.01710 0.01666 2.14564 A3 2.07182 -0.00183 0.00000 -0.01695 -0.01664 2.05518 A4 2.06234 -0.00032 0.00000 -0.00828 -0.00831 2.05403 A5 2.19396 0.00124 0.00000 0.02637 0.02626 2.22023 A6 2.02657 -0.00093 0.00000 -0.01854 -0.01857 2.00799 A7 2.12464 0.00014 0.00000 0.00725 0.00720 2.13184 A8 2.07568 -0.00001 0.00000 -0.00690 -0.00689 2.06878 A9 2.08281 -0.00014 0.00000 -0.00044 -0.00043 2.08237 A10 2.09160 0.00022 0.00000 -0.00075 -0.00074 2.09086 A11 2.09517 -0.00006 0.00000 0.00425 0.00424 2.09941 A12 2.09642 -0.00016 0.00000 -0.00350 -0.00351 2.09291 A13 2.08745 0.00023 0.00000 -0.00246 -0.00243 2.08502 A14 2.09804 -0.00015 0.00000 -0.00281 -0.00282 2.09522 A15 2.09769 -0.00008 0.00000 0.00526 0.00525 2.10294 A16 2.11794 0.00023 0.00000 0.00442 0.00434 2.12228 A17 2.07339 -0.00006 0.00000 -0.00654 -0.00651 2.06687 A18 2.09175 -0.00017 0.00000 0.00198 0.00199 2.09373 A19 2.12240 0.00045 0.00000 0.02131 0.01374 2.13613 A20 1.75982 -0.00888 0.00000 -0.05908 -0.05876 1.70106 A21 2.10745 -0.00063 0.00000 0.00508 0.00456 2.11202 A22 1.52187 0.00202 0.00000 -0.09409 -0.09372 1.42815 A23 2.02160 0.00079 0.00000 0.00809 0.00674 2.02834 A24 1.65896 0.00523 0.00000 0.02636 0.02695 1.68591 A25 2.04310 -0.00032 0.00000 0.00342 0.00335 2.04645 A26 2.06695 -0.00909 0.00000 0.02120 0.02045 2.08740 A27 2.01670 -0.00085 0.00000 -0.01865 -0.01831 1.99839 A28 1.62893 0.00538 0.00000 -0.01617 -0.01489 1.61404 A29 1.96732 0.00024 0.00000 0.00928 0.00920 1.97652 A30 1.67580 0.00607 0.00000 0.00436 0.00373 1.67953 A31 1.25901 0.01411 0.00000 -0.01816 -0.01969 1.23932 A32 2.00071 -0.00185 0.00000 0.03393 0.03361 2.03432 A33 1.92989 -0.00265 0.00000 -0.01991 -0.02007 1.90982 A34 1.93728 -0.00357 0.00000 -0.00215 -0.00231 1.93498 A35 1.88400 -0.00360 0.00000 -0.03154 -0.03078 1.85322 A36 2.21661 0.00227 0.00000 0.01487 0.01412 2.23073 D1 0.00527 -0.00009 0.00000 0.00130 0.00182 0.00709 D2 -3.10806 0.00020 0.00000 0.02183 0.02272 -3.08535 D3 3.12095 -0.00046 0.00000 -0.01791 -0.01684 3.10410 D4 0.00761 -0.00016 0.00000 0.00262 0.00406 0.01167 D5 -0.02217 -0.00014 0.00000 -0.01276 -0.01295 -0.03512 D6 3.13539 0.00000 0.00000 -0.00290 -0.00283 3.13255 D7 -3.13870 0.00014 0.00000 0.00531 0.00426 -3.13443 D8 0.01886 0.00029 0.00000 0.01517 0.01438 0.03324 D9 1.51973 -0.00348 0.00000 -0.18306 -0.18380 1.33593 D10 -0.11035 -0.00042 0.00000 -0.03830 -0.03772 -0.14807 D11 -1.90103 -0.00075 0.00000 -0.03331 -0.03340 -1.93444 D12 -1.64763 -0.00382 0.00000 -0.20193 -0.20198 -1.84961 D13 3.00548 -0.00076 0.00000 -0.05717 -0.05590 2.94958 D14 1.21479 -0.00109 0.00000 -0.05217 -0.05158 1.16321 D15 0.01501 0.00027 0.00000 0.01095 0.01043 0.02544 D16 -3.13872 0.00001 0.00000 0.00168 0.00146 -3.13726 D17 3.13105 0.00004 0.00000 -0.00690 -0.00723 3.12382 D18 -0.02268 -0.00022 0.00000 -0.01618 -0.01620 -0.03888 D19 -1.78132 0.00063 0.00000 0.06858 0.06918 -1.71214 D20 0.14784 0.00090 0.00000 0.06506 0.06683 0.21467 D21 2.12019 0.00168 0.00000 0.07213 0.07246 2.19265 D22 1.38802 0.00091 0.00000 0.08862 0.08948 1.47750 D23 -2.96601 0.00118 0.00000 0.08509 0.08714 -2.87888 D24 -0.99366 0.00196 0.00000 0.09216 0.09276 -0.90090 D25 -0.01876 -0.00021 0.00000 -0.01198 -0.01185 -0.03062 D26 3.12205 -0.00029 0.00000 -0.01361 -0.01345 3.10860 D27 3.13501 0.00004 0.00000 -0.00263 -0.00277 3.13224 D28 -0.00736 -0.00004 0.00000 -0.00426 -0.00436 -0.01172 D29 0.00174 -0.00003 0.00000 0.00033 0.00052 0.00227 D30 3.14091 -0.00004 0.00000 -0.00114 -0.00120 3.13971 D31 -3.13907 0.00004 0.00000 0.00196 0.00211 -3.13696 D32 0.00009 0.00003 0.00000 0.00049 0.00039 0.00048 D33 0.01873 0.00022 0.00000 0.01199 0.01180 0.03053 D34 -3.13900 0.00007 0.00000 0.00195 0.00146 -3.13753 D35 -3.12044 0.00023 0.00000 0.01347 0.01354 -3.10689 D36 0.00503 0.00008 0.00000 0.00343 0.00320 0.00823 D37 0.13006 0.00130 0.00000 0.04858 0.04841 0.17847 D38 -1.71040 -0.00054 0.00000 0.06505 0.06633 -1.64407 D39 1.92757 0.00239 0.00000 0.01324 0.01402 1.94160 D40 -1.99325 0.00099 0.00000 0.04872 0.04585 -1.94740 D41 2.44948 -0.00085 0.00000 0.06519 0.06376 2.51325 D42 -0.19573 0.00208 0.00000 0.01338 0.01146 -0.18428 D43 2.27067 0.00011 0.00000 0.04792 0.04689 2.31756 D44 0.43022 -0.00174 0.00000 0.06439 0.06480 0.49502 D45 -2.21500 0.00119 0.00000 0.01258 0.01250 -2.20250 D46 -0.13787 -0.00113 0.00000 -0.05420 -0.05399 -0.19186 D47 1.78553 0.00167 0.00000 -0.02205 -0.02238 1.76316 D48 -1.99634 -0.00256 0.00000 -0.03591 -0.03591 -2.03226 D49 2.01493 -0.00170 0.00000 -0.05212 -0.05156 1.96337 D50 -2.34485 0.00110 0.00000 -0.01997 -0.01995 -2.36480 D51 0.15646 -0.00313 0.00000 -0.03383 -0.03349 0.12297 D52 -2.29123 -0.00005 0.00000 -0.04452 -0.04395 -2.33518 D53 -0.36783 0.00275 0.00000 -0.01237 -0.01234 -0.38017 D54 2.13348 -0.00148 0.00000 -0.02623 -0.02588 2.10760 Item Value Threshold Converged? Maximum Force 0.042738 0.000450 NO RMS Force 0.006030 0.000300 NO Maximum Displacement 0.234701 0.001800 NO RMS Displacement 0.060097 0.001200 NO Predicted change in Energy= 2.664282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961047 0.870444 -0.095095 2 6 0 -0.819424 -0.544115 -0.089515 3 6 0 -1.999882 -1.324886 0.024299 4 6 0 -3.259031 -0.751189 0.097798 5 6 0 -3.390013 0.647510 0.097282 6 6 0 -2.255357 1.437918 0.020345 7 6 0 0.149845 1.759784 -0.159189 8 6 0 0.418036 -1.303001 -0.131651 9 1 0 -1.906817 -2.411717 0.034140 10 1 0 -4.146603 -1.379791 0.153665 11 1 0 -4.377391 1.102534 0.153108 12 1 0 -2.347322 2.524374 0.023169 13 1 0 0.684564 1.945801 -1.069085 14 1 0 0.734527 -1.687321 -1.100029 15 16 0 2.308738 -0.288452 0.189105 16 8 0 2.778244 -0.498843 1.516254 17 8 0 3.040537 -0.417734 -1.027823 18 1 0 0.533141 -2.026895 0.677923 19 1 0 0.420539 2.368885 0.683365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421642 0.000000 3 C 2.431647 1.419872 0.000000 4 C 2.819154 2.455534 1.385636 0.000000 5 C 2.446749 2.839505 2.414153 1.404818 0.000000 6 C 1.417952 2.449985 2.774594 2.409471 1.384958 7 C 1.424470 2.500457 3.764330 4.241634 3.719344 8 C 2.574310 1.452236 2.423041 3.725314 4.284640 9 H 3.418152 2.164636 1.090852 2.142402 3.400400 10 H 3.908095 3.439130 2.151317 1.089058 2.164615 11 H 3.433202 3.928034 3.400222 2.165659 1.088614 12 H 2.161302 3.429693 3.864909 3.400896 2.148329 13 H 2.193875 3.069401 4.370256 4.918060 4.432623 14 H 3.229091 2.177802 2.978668 4.273129 4.888437 15 S 3.480705 3.150935 4.434587 5.587711 5.775830 16 O 4.295777 3.940020 5.073338 6.206801 6.432340 17 O 4.306049 3.974379 5.228356 6.408023 6.614573 18 H 3.350333 2.148728 2.708551 4.042838 4.783380 19 H 2.181767 3.258899 4.465059 4.859731 4.222195 6 7 8 9 10 6 C 0.000000 7 C 2.433274 0.000000 8 C 3.831810 3.074628 0.000000 9 H 3.865405 4.654960 2.581023 0.000000 10 H 3.396185 5.330504 4.574192 2.468967 0.000000 11 H 2.152473 4.585343 5.372505 4.297423 2.493030 12 H 1.090345 2.617956 4.724402 4.955719 4.300808 13 H 3.176151 1.071652 3.391834 5.188480 5.991232 14 H 4.467859 3.620714 1.088864 2.964421 5.048936 15 S 4.882601 2.996231 2.169550 4.722624 6.547038 16 O 5.596957 3.849284 2.988786 5.273096 7.112400 17 O 5.708641 3.721856 2.909352 5.438754 7.346867 18 H 4.495894 3.897000 1.092100 2.552635 4.753273 19 H 2.909762 1.074326 3.761251 5.356514 5.932280 11 12 13 14 15 11 H 0.000000 12 H 2.481873 0.000000 13 H 5.275248 3.274156 0.000000 14 H 5.956958 5.338328 3.633598 0.000000 15 S 6.829382 5.442281 3.035271 2.469178 0.000000 16 O 7.458263 6.135192 4.128409 3.526216 1.423385 17 O 7.663646 6.228130 3.337456 2.633391 1.425888 18 H 5.846545 5.425848 4.342497 1.821258 2.532562 19 H 4.990486 2.849753 1.822029 4.442060 3.297125 16 17 18 19 16 O 0.000000 17 O 2.558848 0.000000 18 H 2.842222 3.433074 0.000000 19 H 3.804779 4.190203 4.397226 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 -1.061229 0.847601 -0.089193 2 6 0 -0.774181 -0.543163 -0.155862 3 6 0 -1.864864 -1.447230 -0.060408 4 6 0 -3.174582 -1.012026 0.062979 5 6 0 -3.449297 0.363851 0.133741 6 6 0 -2.404334 1.270974 0.076376 7 6 0 -0.049829 1.849920 -0.128440 8 6 0 0.533792 -1.166083 -0.256695 9 1 0 -1.659856 -2.517682 -0.105813 10 1 0 -3.991024 -1.731655 0.103032 11 1 0 -4.476902 0.710326 0.228943 12 1 0 -2.607929 2.340570 0.134392 13 1 0 0.442443 2.133482 -1.037120 14 1 0 0.866660 -1.469091 -1.248163 15 16 0 2.316269 0.023706 0.081134 16 8 0 2.834402 -0.199127 1.388004 17 8 0 3.030251 0.029103 -1.153109 18 1 0 0.741027 -1.911507 0.514070 19 1 0 0.175189 2.443388 0.738358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3171170 0.5318355 0.4798575 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 326.6271791859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012634 0.001205 -0.006661 Ang= -1.64 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) = 0.738416715270E-01 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0022 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 0.009949457 0.001557617 -0.002358982 2 6 0.006638806 -0.002793319 -0.003581066 3 6 -0.004218172 -0.001103759 0.004915533 4 6 0.002196706 -0.003904797 0.000057256 5 6 0.001788709 0.004582310 -0.000089925 6 6 -0.005562345 0.000439938 0.005616760 7 6 0.021974471 -0.018652983 0.003468888 8 6 0.032327421 0.012599251 0.004777157 9 1 -0.000075381 -0.000027738 -0.000142316 10 1 -0.000093868 0.000044777 -0.000347715 11 1 -0.000060816 -0.000070140 -0.000276045 12 1 -0.000009716 0.000044174 -0.000085977 13 1 0.002694824 -0.004727465 0.000058237 14 1 -0.001852788 0.002002225 -0.001102763 15 16 -0.056152846 0.009620366 -0.006768564 16 8 -0.000430223 -0.001016994 -0.000836434 17 8 0.000619351 -0.000226250 0.001304199 18 1 -0.004227730 -0.003520105 -0.002622812 19 1 -0.005505859 0.005152891 -0.001985432 ------------------------------------------------------------------- Cartesian Forces: Max 0.056152846 RMS 0.010107603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032102356 RMS 0.004779034 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04326 -0.00595 0.00273 0.01034 0.01104 Eigenvalues --- 0.01187 0.01255 0.01467 0.01780 0.02031 Eigenvalues --- 0.02156 0.02538 0.02737 0.02740 0.03006 Eigenvalues --- 0.03095 0.03382 0.03928 0.04255 0.05718 Eigenvalues --- 0.06018 0.07153 0.07422 0.08231 0.08838 Eigenvalues --- 0.10763 0.10941 0.10968 0.13095 0.13582 Eigenvalues --- 0.14976 0.15377 0.15736 0.24044 0.24112 Eigenvalues --- 0.24125 0.25168 0.25451 0.26396 0.26451 Eigenvalues --- 0.27720 0.28105 0.35060 0.35794 0.44701 Eigenvalues --- 0.46348 0.47979 0.51558 0.53702 0.54297 Eigenvalues --- 0.68669 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.72372 -0.47426 0.21774 0.20730 0.15657 A22 D22 D19 A28 D44 1 0.14922 -0.12578 -0.11346 0.10249 -0.08757 RFO step: Lambda0=2.120703609D-02 Lambda=-2.97737484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.07772102 RMS(Int)= 0.00962185 Iteration 2 RMS(Cart)= 0.00960648 RMS(Int)= 0.00154177 Iteration 3 RMS(Cart)= 0.00019500 RMS(Int)= 0.00152700 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00152700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68651 0.00283 0.00000 -0.00207 -0.00179 2.68472 R2 2.67954 0.00430 0.00000 0.03589 0.03579 2.71533 R3 2.69186 -0.00448 0.00000 -0.03435 -0.03448 2.65737 R4 2.68317 0.00333 0.00000 0.03143 0.03137 2.71454 R5 2.74433 -0.00493 0.00000 -0.02715 -0.02650 2.71783 R6 2.61847 -0.00185 0.00000 -0.02678 -0.02670 2.59177 R7 2.06141 0.00002 0.00000 0.00131 0.00131 2.06272 R8 2.65472 0.00337 0.00000 0.02819 0.02836 2.68308 R9 2.05802 0.00003 0.00000 0.00063 0.00063 2.05865 R10 2.61719 -0.00235 0.00000 -0.02935 -0.02926 2.58793 R11 2.05718 0.00001 0.00000 0.00037 0.00037 2.05755 R12 2.06045 0.00004 0.00000 0.00106 0.00106 2.06151 R13 2.02513 0.00047 0.00000 0.00579 0.00579 2.03092 R14 5.66206 -0.03051 0.00000 0.18579 0.18507 5.84712 R15 2.03018 -0.00002 0.00000 0.00655 0.00655 2.03673 R16 2.05765 -0.00026 0.00000 -0.00038 -0.00038 2.05728 R17 4.09986 -0.03210 0.00000 -0.03432 -0.03393 4.06593 R18 2.06377 -0.00006 0.00000 0.00467 0.00467 2.06844 R19 2.68981 -0.00077 0.00000 0.00087 0.00087 2.69068 R20 2.69454 -0.00077 0.00000 0.00435 0.00435 2.69889 A1 2.08154 -0.00091 0.00000 -0.00506 -0.00484 2.07670 A2 2.14564 0.00207 0.00000 0.02552 0.02363 2.16928 A3 2.05518 -0.00117 0.00000 -0.02165 -0.02035 2.03483 A4 2.05403 -0.00022 0.00000 -0.00807 -0.00806 2.04596 A5 2.22023 0.00013 0.00000 0.01670 0.01578 2.23600 A6 2.00799 0.00007 0.00000 -0.01000 -0.00960 1.99840 A7 2.13184 -0.00009 0.00000 0.00710 0.00686 2.13870 A8 2.06878 0.00011 0.00000 -0.01242 -0.01236 2.05643 A9 2.08237 -0.00003 0.00000 0.00502 0.00510 2.08747 A10 2.09086 0.00055 0.00000 0.00037 0.00037 2.09123 A11 2.09941 -0.00019 0.00000 0.00978 0.00977 2.10919 A12 2.09291 -0.00036 0.00000 -0.01015 -0.01016 2.08275 A13 2.08502 0.00056 0.00000 -0.00098 -0.00096 2.08406 A14 2.09522 -0.00036 0.00000 -0.00994 -0.00995 2.08527 A15 2.10294 -0.00020 0.00000 0.01092 0.01090 2.11385 A16 2.12228 0.00010 0.00000 0.00562 0.00528 2.12757 A17 2.06687 -0.00006 0.00000 -0.01321 -0.01307 2.05381 A18 2.09373 -0.00005 0.00000 0.00726 0.00735 2.10108 A19 2.13613 0.00034 0.00000 0.01749 0.00685 2.14298 A20 1.70106 -0.00614 0.00000 -0.05471 -0.05427 1.64679 A21 2.11202 -0.00120 0.00000 -0.00251 -0.00100 2.11102 A22 1.42815 0.00028 0.00000 -0.14013 -0.13896 1.28919 A23 2.02834 0.00090 0.00000 -0.00282 0.00078 2.02913 A24 1.68591 0.00612 0.00000 0.09923 0.09915 1.78506 A25 2.04645 -0.00033 0.00000 0.01575 0.01556 2.06201 A26 2.08740 -0.00657 0.00000 0.00374 0.00228 2.08968 A27 1.99839 -0.00116 0.00000 -0.01816 -0.01753 1.98086 A28 1.61404 0.00414 0.00000 -0.02504 -0.02315 1.59089 A29 1.97652 -0.00006 0.00000 0.00533 0.00534 1.98186 A30 1.67953 0.00533 0.00000 0.01879 0.01804 1.69757 A31 1.23932 0.00994 0.00000 -0.01807 -0.02032 1.21900 A32 2.03432 -0.00049 0.00000 0.05610 0.05569 2.09000 A33 1.90982 -0.00195 0.00000 -0.04093 -0.04097 1.86885 A34 1.93498 -0.00250 0.00000 0.00662 0.00635 1.94133 A35 1.85322 -0.00239 0.00000 -0.03934 -0.03845 1.81476 A36 2.23073 0.00105 0.00000 0.01045 0.00972 2.24044 D1 0.00709 -0.00021 0.00000 -0.00224 -0.00161 0.00548 D2 -3.08535 0.00027 0.00000 0.03393 0.03490 -3.05045 D3 3.10410 -0.00072 0.00000 -0.03503 -0.03374 3.07037 D4 0.01167 -0.00024 0.00000 0.00115 0.00277 0.01444 D5 -0.03512 -0.00018 0.00000 -0.01837 -0.01851 -0.05362 D6 3.13255 0.00002 0.00000 -0.00386 -0.00373 3.12882 D7 -3.13443 0.00021 0.00000 0.01154 0.01007 -3.12436 D8 0.03324 0.00042 0.00000 0.02605 0.02485 0.05808 D9 1.33593 -0.00427 0.00000 -0.25652 -0.25688 1.07905 D10 -0.14807 -0.00079 0.00000 -0.05734 -0.05730 -0.20537 D11 -1.93444 -0.00384 0.00000 -0.14019 -0.14047 -2.07491 D12 -1.84961 -0.00476 0.00000 -0.28847 -0.28796 -2.13757 D13 2.94958 -0.00129 0.00000 -0.08929 -0.08838 2.86120 D14 1.16321 -0.00434 0.00000 -0.17213 -0.17155 0.99166 D15 0.02544 0.00047 0.00000 0.02141 0.02074 0.04618 D16 -3.13726 0.00007 0.00000 0.00506 0.00482 -3.13244 D17 3.12382 0.00005 0.00000 -0.00963 -0.01010 3.11373 D18 -0.03888 -0.00035 0.00000 -0.02599 -0.02602 -0.06489 D19 -1.71214 0.00117 0.00000 0.12072 0.12164 -1.59050 D20 0.21467 0.00161 0.00000 0.10160 0.10377 0.31844 D21 2.19265 0.00308 0.00000 0.11528 0.11576 2.30841 D22 1.47750 0.00165 0.00000 0.15606 0.15730 1.63480 D23 -2.87888 0.00209 0.00000 0.13694 0.13943 -2.73945 D24 -0.90090 0.00356 0.00000 0.15062 0.15142 -0.74947 D25 -0.03062 -0.00035 0.00000 -0.02037 -0.02021 -0.05083 D26 3.10860 -0.00047 0.00000 -0.02331 -0.02314 3.08546 D27 3.13224 0.00005 0.00000 -0.00368 -0.00382 3.12843 D28 -0.01172 -0.00007 0.00000 -0.00663 -0.00675 -0.01847 D29 0.00227 -0.00007 0.00000 -0.00081 -0.00055 0.00171 D30 3.13971 -0.00006 0.00000 -0.00196 -0.00206 3.13765 D31 -3.13696 0.00004 0.00000 0.00210 0.00230 -3.13466 D32 0.00048 0.00005 0.00000 0.00095 0.00080 0.00128 D33 0.03053 0.00035 0.00000 0.02009 0.01982 0.05036 D34 -3.13753 0.00014 0.00000 0.00507 0.00436 -3.13318 D35 -3.10689 0.00034 0.00000 0.02130 0.02141 -3.08549 D36 0.00823 0.00014 0.00000 0.00628 0.00594 0.01417 D37 0.17847 0.00181 0.00000 0.07310 0.07317 0.25165 D38 -1.64407 0.00030 0.00000 0.08600 0.08821 -1.55586 D39 1.94160 0.00264 0.00000 0.03620 0.03791 1.97950 D40 -1.94740 0.00091 0.00000 0.05972 0.05391 -1.89349 D41 2.51325 -0.00059 0.00000 0.07261 0.06894 2.58219 D42 -0.18428 0.00175 0.00000 0.02281 0.01865 -0.16563 D43 2.31756 0.00061 0.00000 0.08118 0.08062 2.39818 D44 0.49502 -0.00089 0.00000 0.09408 0.09565 0.59067 D45 -2.20250 0.00145 0.00000 0.04428 0.04535 -2.15715 D46 -0.19186 -0.00166 0.00000 -0.08238 -0.08199 -0.27385 D47 1.76316 0.00105 0.00000 -0.02747 -0.02786 1.73530 D48 -2.03226 -0.00226 0.00000 -0.04546 -0.04548 -2.07774 D49 1.96337 -0.00194 0.00000 -0.07923 -0.07832 1.88505 D50 -2.36480 0.00077 0.00000 -0.02433 -0.02418 -2.38899 D51 0.12297 -0.00255 0.00000 -0.04231 -0.04181 0.08116 D52 -2.33518 -0.00092 0.00000 -0.07552 -0.07468 -2.40986 D53 -0.38017 0.00179 0.00000 -0.02061 -0.02054 -0.40071 D54 2.10760 -0.00152 0.00000 -0.03859 -0.03817 2.06943 Item Value Threshold Converged? Maximum Force 0.032102 0.000450 NO RMS Force 0.004779 0.000300 NO Maximum Displacement 0.270452 0.001800 NO RMS Displacement 0.082158 0.001200 NO Predicted change in Energy=-6.704137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953856 0.887323 -0.148639 2 6 0 -0.796457 -0.524613 -0.142674 3 6 0 -1.980856 -1.317127 0.037791 4 6 0 -3.230300 -0.762125 0.146812 5 6 0 -3.378282 0.649966 0.144072 6 6 0 -2.267131 1.442315 0.030115 7 6 0 0.110369 1.802773 -0.231314 8 6 0 0.424890 -1.281909 -0.199921 9 1 0 -1.869975 -2.402922 0.052715 10 1 0 -4.115616 -1.391341 0.230965 11 1 0 -4.373120 1.084579 0.227208 12 1 0 -2.361665 2.529108 0.034140 13 1 0 0.774448 1.848469 -1.075071 14 1 0 0.800085 -1.578114 -1.178021 15 16 0 2.294311 -0.329369 0.276835 16 8 0 2.697644 -0.623713 1.610259 17 8 0 3.056407 -0.443959 -0.925582 18 1 0 0.480219 -2.078040 0.549214 19 1 0 0.294172 2.512002 0.559160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420695 0.000000 3 C 2.439075 1.436470 0.000000 4 C 2.826688 2.462480 1.371504 0.000000 5 C 2.453540 2.850909 2.415274 1.419826 0.000000 6 C 1.436893 2.462021 2.774263 2.408499 1.369475 7 C 1.406222 2.499384 3.765557 4.228682 3.693314 8 C 2.570824 1.438215 2.417718 3.708209 4.279555 9 H 3.421334 2.172248 1.091544 2.133437 3.406385 10 H 3.915754 3.450744 2.144766 1.089393 2.172128 11 H 3.445510 3.939395 3.395143 2.173204 1.088808 12 H 2.170436 3.436037 3.865042 3.405794 2.139339 13 H 2.183829 2.994766 4.341792 4.934187 4.490867 14 H 3.195984 2.175030 3.046301 4.320304 4.916403 15 S 3.494561 3.125212 4.394298 5.543059 5.758041 16 O 4.325553 3.910414 4.984159 6.107484 6.378781 17 O 4.296296 3.932430 5.202358 6.385448 6.614080 18 H 3.367038 2.126439 2.626296 3.957463 4.742804 19 H 2.167518 3.301981 4.484396 4.828234 4.138406 6 7 8 9 10 6 C 0.000000 7 C 2.418839 0.000000 8 C 3.836833 3.100834 0.000000 9 H 3.865759 4.657285 2.566496 0.000000 10 H 3.389224 5.317425 4.562218 2.469407 0.000000 11 H 2.145229 4.563740 5.366899 4.296376 2.489277 12 H 1.090904 2.590170 4.726893 4.956513 4.299419 13 H 3.261533 1.074716 3.269150 5.132173 6.009560 14 H 4.471063 3.578039 1.088664 3.053562 5.117054 15 S 4.899642 3.094163 2.151595 4.657373 6.497464 16 O 5.604848 3.996651 2.979158 5.143410 6.993727 17 O 5.728127 3.769477 2.855455 5.391088 7.326188 18 H 4.495586 3.975767 1.094572 2.423937 4.657739 19 H 2.825667 1.077793 3.871311 5.394117 5.898307 11 12 13 14 15 11 H 0.000000 12 H 2.483927 0.000000 13 H 5.364411 3.395411 0.000000 14 H 5.985537 5.323088 3.428225 0.000000 15 S 6.815889 5.468811 2.980035 2.430777 0.000000 16 O 7.404512 6.166120 4.125696 3.505156 1.423846 17 O 7.672237 6.254254 3.238041 2.537916 1.428190 18 H 5.801788 5.437593 4.259383 1.826357 2.534358 19 H 4.891967 2.707288 1.828018 4.472448 3.486209 16 17 18 19 16 O 0.000000 17 O 2.567394 0.000000 18 H 2.856197 3.388508 0.000000 19 H 4.088300 4.309537 4.593822 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 -1.071066 0.868012 -0.124598 2 6 0 -0.744159 -0.509505 -0.242722 3 6 0 -1.817795 -1.453862 -0.105095 4 6 0 -3.121014 -1.067670 0.077931 5 6 0 -3.438494 0.310893 0.199077 6 6 0 -2.435392 1.240610 0.129268 7 6 0 -0.128395 1.911130 -0.151713 8 6 0 0.557269 -1.103476 -0.390857 9 1 0 -1.576151 -2.515288 -0.185418 10 1 0 -3.920706 -1.805811 0.127114 11 1 0 -4.475385 0.611479 0.340529 12 1 0 -2.660333 2.303477 0.228198 13 1 0 0.498057 2.107376 -1.002630 14 1 0 0.934116 -1.269873 -1.398571 15 16 0 2.312187 0.029425 0.125052 16 8 0 2.790433 -0.321632 1.419415 17 8 0 3.043813 0.108686 -1.098945 18 1 0 0.732219 -1.945600 0.286128 19 1 0 -0.006496 2.570206 0.692323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2685559 0.5355825 0.4826469 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 326.7495678526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.020434 0.001871 -0.005173 Ang= -2.43 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) = 0.665259664867E-01 A.U. after 19 cycles NFock= 18 Conv=0.96D-08 -V/T= 1.0020 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 0.015314885 0.014808545 -0.004088059 2 6 0.012099163 -0.012369027 -0.005863106 3 6 -0.006255360 -0.002551813 0.008111305 4 6 0.002676900 -0.006581357 -0.000025726 5 6 0.001497614 0.007300394 -0.000172133 6 6 -0.008533405 0.001417034 0.008616955 7 6 0.010132664 -0.020721117 0.003499849 8 6 0.008577206 0.008995153 0.003215985 9 1 0.000067993 -0.000084671 -0.000121599 10 1 -0.000241517 0.000109223 -0.000387995 11 1 -0.000203282 -0.000182165 -0.000238711 12 1 0.000116889 0.000131354 -0.000074015 13 1 0.004847512 -0.006028319 0.003484211 14 1 0.001496864 0.004487175 -0.000845513 15 16 -0.032059699 0.009348668 -0.004849982 16 8 -0.000608532 -0.001282572 -0.000250567 17 8 0.001407877 0.000281626 0.001170384 18 1 -0.002836631 -0.004978547 -0.004601078 19 1 -0.007497141 0.007900414 -0.006580204 ------------------------------------------------------------------- Cartesian Forces: Max 0.032059699 RMS 0.007649840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020006360 RMS 0.003816364 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05020 -0.00592 0.00279 0.01038 0.01131 Eigenvalues --- 0.01198 0.01255 0.01740 0.01786 0.02042 Eigenvalues --- 0.02156 0.02528 0.02737 0.02739 0.03007 Eigenvalues --- 0.03071 0.03489 0.03918 0.04228 0.05420 Eigenvalues --- 0.05915 0.07102 0.07398 0.08210 0.08825 Eigenvalues --- 0.10757 0.10940 0.10964 0.12830 0.13350 Eigenvalues --- 0.14932 0.15361 0.15697 0.24039 0.24057 Eigenvalues --- 0.24123 0.25144 0.25444 0.26395 0.26448 Eigenvalues --- 0.27717 0.28104 0.34743 0.35720 0.44701 Eigenvalues --- 0.46245 0.47977 0.51532 0.53689 0.54281 Eigenvalues --- 0.68630 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A22 1 -0.66002 -0.49524 0.24518 0.23266 0.16073 D22 A31 D19 A28 D44 1 -0.15917 0.14984 -0.14369 0.10948 -0.09796 RFO step: Lambda0=3.283223257D-03 Lambda=-3.26804881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.08675911 RMS(Int)= 0.00832508 Iteration 2 RMS(Cart)= 0.00856759 RMS(Int)= 0.00112543 Iteration 3 RMS(Cart)= 0.00011885 RMS(Int)= 0.00111950 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00111950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68472 0.01009 0.00000 0.02531 0.02494 2.70966 R2 2.71533 0.00767 0.00000 0.04034 0.04024 2.75558 R3 2.65737 -0.01039 0.00000 -0.05304 -0.05316 2.60422 R4 2.71454 0.00596 0.00000 0.03162 0.03154 2.74608 R5 2.71783 -0.00933 0.00000 -0.05287 -0.05299 2.66484 R6 2.59177 -0.00155 0.00000 -0.02483 -0.02473 2.56704 R7 2.06272 0.00009 0.00000 0.00051 0.00051 2.06323 R8 2.68308 0.00669 0.00000 0.03373 0.03391 2.71699 R9 2.05865 0.00010 0.00000 0.00044 0.00044 2.05909 R10 2.58793 -0.00191 0.00000 -0.02715 -0.02707 2.56087 R11 2.05755 0.00009 0.00000 0.00044 0.00044 2.05799 R12 2.06151 0.00012 0.00000 0.00049 0.00049 2.06200 R13 2.03092 0.00000 0.00000 0.01021 0.01021 2.04113 R14 5.84712 -0.02001 0.00000 -0.15689 -0.15666 5.69046 R15 2.03673 -0.00091 0.00000 0.00868 0.00868 2.04541 R16 2.05728 0.00005 0.00000 0.00127 0.00127 2.05855 R17 4.06593 -0.01548 0.00000 -0.02371 -0.02375 4.04218 R18 2.06844 0.00033 0.00000 0.00538 0.00538 2.07382 R19 2.69068 -0.00014 0.00000 0.00163 0.00163 2.69231 R20 2.69889 -0.00026 0.00000 0.00513 0.00513 2.70402 A1 2.07670 -0.00186 0.00000 -0.01258 -0.01230 2.06441 A2 2.16928 0.00190 0.00000 0.01537 0.01359 2.18287 A3 2.03483 -0.00008 0.00000 -0.00483 -0.00378 2.03105 A4 2.04596 -0.00044 0.00000 -0.00258 -0.00246 2.04350 A5 2.23600 -0.00078 0.00000 -0.01703 -0.01881 2.21719 A6 1.99840 0.00117 0.00000 0.01716 0.01829 2.01669 A7 2.13870 -0.00034 0.00000 0.00216 0.00183 2.14054 A8 2.05643 0.00008 0.00000 -0.01163 -0.01152 2.04491 A9 2.08747 0.00024 0.00000 0.00901 0.00912 2.09659 A10 2.09123 0.00135 0.00000 0.00304 0.00301 2.09425 A11 2.10919 -0.00046 0.00000 0.00955 0.00956 2.11875 A12 2.08275 -0.00089 0.00000 -0.01260 -0.01258 2.07017 A13 2.08406 0.00134 0.00000 0.00361 0.00357 2.08763 A14 2.08527 -0.00091 0.00000 -0.01332 -0.01330 2.07197 A15 2.11385 -0.00043 0.00000 0.00972 0.00974 2.12358 A16 2.12757 -0.00008 0.00000 0.00490 0.00459 2.13215 A17 2.05381 -0.00011 0.00000 -0.01334 -0.01320 2.04061 A18 2.10108 0.00019 0.00000 0.00816 0.00830 2.10939 A19 2.14298 0.00086 0.00000 0.01408 0.01031 2.15329 A20 1.64679 -0.00307 0.00000 -0.01497 -0.01612 1.63067 A21 2.11102 -0.00150 0.00000 -0.00967 -0.01199 2.09903 A22 1.28919 -0.00207 0.00000 -0.10747 -0.10478 1.18441 A23 2.02913 0.00062 0.00000 -0.00466 0.00121 2.03033 A24 1.78506 0.00695 0.00000 0.14806 0.14749 1.93255 A25 2.06201 0.00088 0.00000 0.02962 0.02883 2.09084 A26 2.08968 -0.00491 0.00000 -0.04905 -0.05031 2.03936 A27 1.98086 -0.00042 0.00000 0.00102 0.00168 1.98254 A28 1.59089 0.00150 0.00000 -0.02186 -0.02151 1.56938 A29 1.98186 -0.00054 0.00000 -0.00915 -0.00914 1.97272 A30 1.69757 0.00387 0.00000 0.04234 0.04355 1.74111 A31 1.21900 0.00565 0.00000 0.02281 0.02076 1.23976 A32 2.09000 0.00083 0.00000 0.05449 0.05468 2.14469 A33 1.86885 -0.00174 0.00000 -0.05037 -0.05012 1.81873 A34 1.94133 -0.00140 0.00000 0.01041 0.00993 1.95126 A35 1.81476 -0.00123 0.00000 -0.02872 -0.02831 1.78646 A36 2.24044 0.00018 0.00000 -0.00303 -0.00315 2.23730 D1 0.00548 -0.00048 0.00000 -0.00936 -0.00958 -0.00410 D2 -3.05045 0.00017 0.00000 0.02681 0.02616 -3.02429 D3 3.07037 -0.00113 0.00000 -0.04241 -0.04285 3.02752 D4 0.01444 -0.00047 0.00000 -0.00623 -0.00712 0.00732 D5 -0.05362 -0.00004 0.00000 -0.01058 -0.01042 -0.06404 D6 3.12882 0.00007 0.00000 -0.00278 -0.00273 3.12609 D7 -3.12436 0.00046 0.00000 0.01902 0.01915 -3.10521 D8 0.05808 0.00057 0.00000 0.02682 0.02685 0.08493 D9 1.07905 -0.00605 0.00000 -0.20405 -0.20412 0.87493 D10 -0.20537 -0.00149 0.00000 -0.06441 -0.06520 -0.27057 D11 -2.07491 -0.00740 0.00000 -0.22913 -0.22818 -2.30308 D12 -2.13757 -0.00675 0.00000 -0.23671 -0.23719 -2.37475 D13 2.86120 -0.00219 0.00000 -0.09707 -0.09827 2.76293 D14 0.99166 -0.00810 0.00000 -0.26179 -0.26124 0.73042 D15 0.04618 0.00071 0.00000 0.02388 0.02410 0.07028 D16 -3.13244 0.00020 0.00000 0.00939 0.00964 -3.12280 D17 3.11373 0.00005 0.00000 -0.00894 -0.00921 3.10452 D18 -0.06489 -0.00045 0.00000 -0.02343 -0.02366 -0.08856 D19 -1.59050 0.00366 0.00000 0.14927 0.14967 -1.44084 D20 0.31844 0.00267 0.00000 0.10485 0.10367 0.42211 D21 2.30841 0.00401 0.00000 0.12760 0.12715 2.43557 D22 1.63480 0.00437 0.00000 0.18538 0.18575 1.82055 D23 -2.73945 0.00338 0.00000 0.14097 0.13976 -2.59969 D24 -0.74947 0.00472 0.00000 0.16371 0.16324 -0.58624 D25 -0.05083 -0.00047 0.00000 -0.01862 -0.01875 -0.06957 D26 3.08546 -0.00058 0.00000 -0.02001 -0.02012 3.06534 D27 3.12843 0.00004 0.00000 -0.00346 -0.00345 3.12498 D28 -0.01847 -0.00007 0.00000 -0.00484 -0.00483 -0.02330 D29 0.00171 -0.00013 0.00000 -0.00235 -0.00241 -0.00069 D30 3.13765 -0.00002 0.00000 0.00016 0.00016 3.13781 D31 -3.13466 -0.00002 0.00000 -0.00105 -0.00114 -3.13579 D32 0.00128 0.00009 0.00000 0.00146 0.00143 0.00271 D33 0.05036 0.00043 0.00000 0.01711 0.01719 0.06754 D34 -3.13318 0.00032 0.00000 0.00861 0.00870 -3.12448 D35 -3.08549 0.00032 0.00000 0.01464 0.01462 -3.07087 D36 0.01417 0.00020 0.00000 0.00614 0.00613 0.02030 D37 0.25165 0.00249 0.00000 0.08208 0.08301 0.33466 D38 -1.55586 0.00151 0.00000 0.07150 0.07180 -1.48406 D39 1.97950 0.00314 0.00000 0.07267 0.07289 2.05240 D40 -1.89349 0.00049 0.00000 0.05256 0.05015 -1.84334 D41 2.58219 -0.00049 0.00000 0.04199 0.03893 2.62112 D42 -0.16563 0.00113 0.00000 0.04316 0.04002 -0.12561 D43 2.39818 0.00159 0.00000 0.10166 0.10472 2.50290 D44 0.59067 0.00061 0.00000 0.09108 0.09351 0.68418 D45 -2.15715 0.00223 0.00000 0.09225 0.09460 -2.06255 D46 -0.27385 -0.00240 0.00000 -0.08968 -0.09011 -0.36396 D47 1.73530 0.00027 0.00000 -0.02644 -0.02686 1.70844 D48 -2.07774 -0.00187 0.00000 -0.04834 -0.04853 -2.12627 D49 1.88505 -0.00226 0.00000 -0.08867 -0.08837 1.79668 D50 -2.38899 0.00041 0.00000 -0.02543 -0.02512 -2.41411 D51 0.08116 -0.00173 0.00000 -0.04733 -0.04679 0.03436 D52 -2.40986 -0.00228 0.00000 -0.09785 -0.09794 -2.50780 D53 -0.40071 0.00039 0.00000 -0.03461 -0.03470 -0.43541 D54 2.06943 -0.00175 0.00000 -0.05651 -0.05637 2.01306 Item Value Threshold Converged? Maximum Force 0.020006 0.000450 NO RMS Force 0.003816 0.000300 NO Maximum Displacement 0.323905 0.001800 NO RMS Displacement 0.091684 0.001200 NO Predicted change in Energy=-2.156963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921175 0.875938 -0.199988 2 6 0 -0.780811 -0.551065 -0.199180 3 6 0 -1.979237 -1.333613 0.051969 4 6 0 -3.205679 -0.768592 0.199933 5 6 0 -3.342942 0.662604 0.195176 6 6 0 -2.243547 1.440239 0.043353 7 6 0 0.120136 1.773936 -0.291679 8 6 0 0.419580 -1.286503 -0.281548 9 1 0 -1.870433 -2.419829 0.070807 10 1 0 -4.101071 -1.378269 0.317622 11 1 0 -4.336354 1.093352 0.311806 12 1 0 -2.322155 2.528530 0.052624 13 1 0 0.889294 1.716671 -1.047835 14 1 0 0.875420 -1.471561 -1.253464 15 16 0 2.203799 -0.298830 0.363824 16 8 0 2.550161 -0.651788 1.699954 17 8 0 3.024797 -0.353868 -0.806829 18 1 0 0.443517 -2.163431 0.377811 19 1 0 0.181983 2.609382 0.393711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433890 0.000000 3 C 2.462741 1.453162 0.000000 4 C 2.843127 2.467102 1.358419 0.000000 5 C 2.463050 2.862346 2.421793 1.437771 0.000000 6 C 1.458190 2.482682 2.786430 2.414363 1.355152 7 C 1.378092 2.495175 3.765943 4.215113 3.669468 8 C 2.545669 1.410175 2.422350 3.693584 4.264136 9 H 3.440421 2.180010 1.091814 2.127473 3.418354 10 H 3.932061 3.460559 2.138865 1.089625 2.180577 11 H 3.460151 3.950582 3.393181 2.181233 1.089043 12 H 2.181196 3.452978 3.877337 3.416625 2.131667 13 H 2.168750 2.941445 4.329235 4.949976 4.535191 14 H 3.138203 2.168393 3.142014 4.388838 4.944471 15 S 3.385769 3.047703 4.320396 5.432310 5.631974 16 O 4.241922 3.835653 4.867873 5.949235 6.222592 17 O 4.177484 3.858857 5.170859 6.324902 6.525743 18 H 3.381420 2.105142 2.581571 3.910735 4.728330 19 H 2.138753 3.356624 4.509420 4.787955 4.031681 6 7 8 9 10 6 C 0.000000 7 C 2.410518 0.000000 8 C 3.825302 3.075071 0.000000 9 H 3.878156 4.656332 2.579291 0.000000 10 H 3.386681 5.303417 4.561109 2.474169 0.000000 11 H 2.138280 4.548373 5.351139 4.298987 2.482801 12 H 1.091166 2.579291 4.709911 4.968968 4.300912 13 H 3.328933 1.080118 3.134786 5.096870 6.028836 14 H 4.459626 3.468246 1.089337 3.192587 5.219432 15 S 4.786016 3.011262 2.139028 4.602593 6.396773 16 O 5.486396 3.969353 2.978018 5.032071 6.832094 17 O 5.630015 3.637304 2.816537 5.385323 7.286410 18 H 4.507618 4.006951 1.097420 2.348266 4.612308 19 H 2.715297 1.082384 3.961105 5.441474 5.852495 11 12 13 14 15 11 H 0.000000 12 H 2.486746 0.000000 13 H 5.435490 3.490491 0.000000 14 H 6.015932 5.284986 3.194886 0.000000 15 S 6.686889 5.345566 2.789794 2.399064 0.000000 16 O 7.238547 6.047114 3.989790 3.492773 1.424706 17 O 7.585007 6.134881 2.984223 2.463440 1.430907 18 H 5.784303 5.456115 4.157689 1.823810 2.564279 19 H 4.766594 2.528554 1.837193 4.455125 3.542081 16 17 18 19 16 O 0.000000 17 O 2.568656 0.000000 18 H 2.910512 3.367625 0.000000 19 H 4.236717 4.278287 4.780000 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 -1.014477 0.874836 -0.170004 2 6 0 -0.711384 -0.516876 -0.335278 3 6 0 -1.801035 -1.458758 -0.142404 4 6 0 -3.077264 -1.062765 0.101995 5 6 0 -3.377919 0.333885 0.263741 6 6 0 -2.382009 1.248278 0.171633 7 6 0 -0.087614 1.894526 -0.187133 8 6 0 0.561178 -1.091334 -0.533206 9 1 0 -1.567646 -2.519877 -0.250164 10 1 0 -3.891328 -1.783480 0.173781 11 1 0 -4.408699 0.628427 0.455444 12 1 0 -2.584534 2.311939 0.306727 13 1 0 0.652019 2.012182 -0.965435 14 1 0 0.995809 -1.113245 -1.531841 15 16 0 2.244771 0.024000 0.171765 16 8 0 2.682763 -0.429935 1.449222 17 8 0 3.018945 0.195497 -1.019343 18 1 0 0.712058 -2.026284 0.021261 19 1 0 -0.094541 2.651094 0.586891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2297578 0.5556693 0.4994941 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 328.2317322096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.015716 0.002976 0.002140 Ang= -1.85 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) = 0.471471918367E-01 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0014 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 0.004237964 0.011538366 -0.002356361 2 6 0.004160992 -0.008872388 -0.003173568 3 6 -0.000597361 -0.001932168 0.006955372 4 6 -0.000925146 -0.001692243 0.000083452 5 6 -0.001605524 0.001221860 0.000356733 6 6 -0.001869841 0.001870278 0.006643092 7 6 0.010223175 -0.013181276 0.001422817 8 6 -0.000606858 -0.000358883 0.000038573 9 1 0.000233891 -0.000005669 0.000005362 10 1 -0.000208008 0.000250221 -0.000067012 11 1 -0.000188112 -0.000301011 0.000063362 12 1 0.000125556 0.000069795 -0.000156197 13 1 0.003956822 -0.004115118 0.006344443 14 1 0.003089818 0.005311194 -0.000527010 15 16 -0.016297199 0.008558136 -0.001912285 16 8 -0.000928021 -0.001014921 -0.000274089 17 8 0.001674650 0.001176908 0.001683593 18 1 -0.000448965 -0.004755472 -0.005721586 19 1 -0.004027835 0.006232390 -0.009408692 ------------------------------------------------------------------- Cartesian Forces: Max 0.016297199 RMS 0.004806605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013625556 RMS 0.002756499 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05085 -0.00080 0.00323 0.01042 0.01162 Eigenvalues --- 0.01245 0.01281 0.01764 0.01960 0.02111 Eigenvalues --- 0.02199 0.02530 0.02736 0.02738 0.03012 Eigenvalues --- 0.03069 0.03519 0.03976 0.04239 0.05322 Eigenvalues --- 0.05976 0.07066 0.07382 0.08215 0.08848 Eigenvalues --- 0.10750 0.10939 0.10961 0.12537 0.13119 Eigenvalues --- 0.14875 0.15348 0.15647 0.24036 0.24122 Eigenvalues --- 0.24201 0.25148 0.25446 0.26396 0.26446 Eigenvalues --- 0.27715 0.28102 0.34399 0.35723 0.44701 Eigenvalues --- 0.46255 0.47979 0.51498 0.53679 0.54261 Eigenvalues --- 0.68761 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.64345 -0.50089 0.24974 0.23840 -0.16836 A22 D19 A31 D44 A28 1 0.15691 -0.15460 0.15210 -0.10544 0.10502 RFO step: Lambda0=1.881365924D-04 Lambda=-2.47399533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.07058468 RMS(Int)= 0.00590317 Iteration 2 RMS(Cart)= 0.00770406 RMS(Int)= 0.00077817 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00077809 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70966 0.00911 0.00000 0.02443 0.02408 2.73374 R2 2.75558 0.00425 0.00000 0.01009 0.01001 2.76559 R3 2.60422 -0.00179 0.00000 -0.01191 -0.01206 2.59216 R4 2.74608 0.00300 0.00000 0.00552 0.00548 2.75156 R5 2.66484 -0.00238 0.00000 -0.02279 -0.02289 2.64196 R6 2.56704 0.00173 0.00000 0.00133 0.00145 2.56849 R7 2.06323 0.00003 0.00000 -0.00044 -0.00044 2.06279 R8 2.71699 0.00266 0.00000 0.00780 0.00792 2.72492 R9 2.05909 0.00002 0.00000 -0.00016 -0.00016 2.05893 R10 2.56087 0.00231 0.00000 0.00218 0.00218 2.56305 R11 2.05799 0.00006 0.00000 -0.00012 -0.00012 2.05788 R12 2.06200 0.00006 0.00000 -0.00039 -0.00039 2.06162 R13 2.04113 -0.00141 0.00000 -0.00038 -0.00038 2.04075 R14 5.69046 -0.01363 0.00000 -0.25136 -0.25082 5.43964 R15 2.04541 -0.00138 0.00000 0.00427 0.00427 2.04968 R16 2.05855 0.00086 0.00000 0.00029 0.00029 2.05884 R17 4.04218 -0.00360 0.00000 0.04670 0.04630 4.08848 R18 2.07382 0.00035 0.00000 -0.00137 -0.00137 2.07245 R19 2.69231 -0.00023 0.00000 0.00069 0.00069 2.69299 R20 2.70402 -0.00046 0.00000 0.00240 0.00240 2.70642 A1 2.06441 -0.00157 0.00000 -0.00728 -0.00697 2.05743 A2 2.18287 0.00050 0.00000 -0.00263 -0.00353 2.17934 A3 2.03105 0.00101 0.00000 0.00842 0.00882 2.03986 A4 2.04350 -0.00003 0.00000 0.00289 0.00282 2.04632 A5 2.21719 -0.00094 0.00000 -0.02452 -0.02547 2.19172 A6 2.01669 0.00093 0.00000 0.02083 0.02183 2.03851 A7 2.14054 -0.00018 0.00000 -0.00203 -0.00219 2.13835 A8 2.04491 -0.00015 0.00000 -0.00204 -0.00196 2.04295 A9 2.09659 0.00031 0.00000 0.00390 0.00396 2.10055 A10 2.09425 0.00087 0.00000 0.00194 0.00200 2.09625 A11 2.11875 -0.00011 0.00000 0.00155 0.00152 2.12027 A12 2.07017 -0.00076 0.00000 -0.00349 -0.00352 2.06665 A13 2.08763 0.00090 0.00000 0.00326 0.00321 2.09084 A14 2.07197 -0.00081 0.00000 -0.00398 -0.00396 2.06801 A15 2.12358 -0.00008 0.00000 0.00073 0.00075 2.12433 A16 2.13215 -0.00001 0.00000 0.00092 0.00074 2.13289 A17 2.04061 -0.00017 0.00000 -0.00142 -0.00134 2.03927 A18 2.10939 0.00019 0.00000 0.00064 0.00075 2.11014 A19 2.15329 0.00173 0.00000 0.03179 0.03145 2.18474 A20 1.63067 -0.00127 0.00000 0.01491 0.01310 1.64376 A21 2.09903 -0.00129 0.00000 -0.02091 -0.02280 2.07623 A22 1.18441 -0.00217 0.00000 -0.03454 -0.03243 1.15197 A23 2.03033 -0.00046 0.00000 -0.01263 -0.01170 2.01863 A24 1.93255 0.00503 0.00000 0.07955 0.07984 2.01239 A25 2.09084 0.00146 0.00000 0.02138 0.02052 2.11136 A26 2.03936 -0.00496 0.00000 -0.06819 -0.06863 1.97073 A27 1.98254 0.00091 0.00000 0.02058 0.02049 2.00303 A28 1.56938 0.00060 0.00000 -0.00888 -0.00993 1.55946 A29 1.97272 -0.00103 0.00000 -0.00820 -0.00848 1.96424 A30 1.74111 0.00260 0.00000 0.03062 0.03279 1.77391 A31 1.23976 0.00463 0.00000 0.03142 0.02948 1.26924 A32 2.14469 0.00130 0.00000 0.03358 0.03413 2.17882 A33 1.81873 -0.00221 0.00000 -0.03982 -0.04022 1.77851 A34 1.95126 -0.00103 0.00000 0.00530 0.00550 1.95676 A35 1.78646 -0.00071 0.00000 -0.00559 -0.00528 1.78117 A36 2.23730 0.00005 0.00000 -0.00560 -0.00579 2.23151 D1 -0.00410 -0.00062 0.00000 -0.01199 -0.01270 -0.01680 D2 -3.02429 -0.00030 0.00000 -0.00523 -0.00617 -3.03047 D3 3.02752 -0.00118 0.00000 -0.02828 -0.02966 2.99786 D4 0.00732 -0.00087 0.00000 -0.02152 -0.02314 -0.01582 D5 -0.06404 0.00034 0.00000 0.00651 0.00684 -0.05720 D6 3.12609 0.00012 0.00000 0.00321 0.00318 3.12928 D7 -3.10521 0.00087 0.00000 0.02199 0.02313 -3.08208 D8 0.08493 0.00065 0.00000 0.01868 0.01947 0.10440 D9 0.87493 -0.00592 0.00000 -0.09136 -0.09169 0.78324 D10 -0.27057 -0.00200 0.00000 -0.05221 -0.05318 -0.32376 D11 -2.30308 -0.00676 0.00000 -0.15129 -0.15032 -2.45340 D12 -2.37475 -0.00663 0.00000 -0.10825 -0.10939 -2.48414 D13 2.76293 -0.00270 0.00000 -0.06910 -0.07088 2.69205 D14 0.73042 -0.00746 0.00000 -0.16818 -0.16801 0.56241 D15 0.07028 0.00054 0.00000 0.01070 0.01132 0.08160 D16 -3.12280 0.00029 0.00000 0.00715 0.00742 -3.11538 D17 3.10452 0.00014 0.00000 0.00166 0.00217 3.10669 D18 -0.08856 -0.00011 0.00000 -0.00189 -0.00174 -0.09029 D19 -1.44084 0.00492 0.00000 0.13027 0.13002 -1.31082 D20 0.42211 0.00303 0.00000 0.08212 0.07957 0.50168 D21 2.43557 0.00361 0.00000 0.08944 0.08827 2.52384 D22 1.82055 0.00529 0.00000 0.13796 0.13764 1.95818 D23 -2.59969 0.00339 0.00000 0.08981 0.08718 -2.51251 D24 -0.58624 0.00397 0.00000 0.09713 0.09589 -0.49035 D25 -0.06957 -0.00021 0.00000 -0.00324 -0.00335 -0.07292 D26 3.06534 -0.00024 0.00000 -0.00223 -0.00246 3.06288 D27 3.12498 0.00007 0.00000 0.00059 0.00086 3.12583 D28 -0.02330 0.00004 0.00000 0.00160 0.00175 -0.02155 D29 -0.00069 -0.00016 0.00000 -0.00298 -0.00327 -0.00397 D30 3.13781 0.00005 0.00000 0.00125 0.00122 3.13903 D31 -3.13579 -0.00013 0.00000 -0.00397 -0.00415 -3.13994 D32 0.00271 0.00008 0.00000 0.00025 0.00034 0.00305 D33 0.06754 0.00013 0.00000 0.00149 0.00162 0.06917 D34 -3.12448 0.00035 0.00000 0.00486 0.00537 -3.11910 D35 -3.07087 -0.00008 0.00000 -0.00285 -0.00301 -3.07388 D36 0.02030 0.00014 0.00000 0.00052 0.00074 0.02104 D37 0.33466 0.00309 0.00000 0.06925 0.07020 0.40486 D38 -1.48406 0.00189 0.00000 0.05105 0.05111 -1.43295 D39 2.05240 0.00396 0.00000 0.08201 0.08187 2.13426 D40 -1.84334 0.00016 0.00000 0.03382 0.03422 -1.80912 D41 2.62112 -0.00104 0.00000 0.01561 0.01514 2.63626 D42 -0.12561 0.00103 0.00000 0.04658 0.04589 -0.07971 D43 2.50290 0.00267 0.00000 0.07954 0.08114 2.58404 D44 0.68418 0.00147 0.00000 0.06133 0.06205 0.74623 D45 -2.06255 0.00354 0.00000 0.09230 0.09281 -1.96974 D46 -0.36396 -0.00306 0.00000 -0.07559 -0.07645 -0.44041 D47 1.70844 -0.00023 0.00000 -0.03147 -0.03196 1.67648 D48 -2.12627 -0.00164 0.00000 -0.03966 -0.03997 -2.16625 D49 1.79668 -0.00266 0.00000 -0.07895 -0.07920 1.71748 D50 -2.41411 0.00017 0.00000 -0.03483 -0.03470 -2.44881 D51 0.03436 -0.00124 0.00000 -0.04303 -0.04272 -0.00835 D52 -2.50780 -0.00341 0.00000 -0.08673 -0.08744 -2.59524 D53 -0.43541 -0.00058 0.00000 -0.04261 -0.04294 -0.47835 D54 2.01306 -0.00199 0.00000 -0.05081 -0.05096 1.96210 Item Value Threshold Converged? Maximum Force 0.013626 0.000450 NO RMS Force 0.002756 0.000300 NO Maximum Displacement 0.282720 0.001800 NO RMS Displacement 0.073911 0.001200 NO Predicted change in Energy=-1.367972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899371 0.852785 -0.230403 2 6 0 -0.785063 -0.589321 -0.233783 3 6 0 -1.988305 -1.354075 0.061986 4 6 0 -3.201093 -0.767444 0.241967 5 6 0 -3.318006 0.669738 0.232024 6 6 0 -2.213268 1.434547 0.047123 7 6 0 0.156252 1.723314 -0.327500 8 6 0 0.406630 -1.310509 -0.353539 9 1 0 -1.892820 -2.441261 0.083425 10 1 0 -4.103280 -1.359916 0.390744 11 1 0 -4.302714 1.111779 0.376353 12 1 0 -2.277633 2.523560 0.057162 13 1 0 0.975977 1.631862 -1.024573 14 1 0 0.914181 -1.399317 -1.313486 15 16 0 2.119437 -0.242634 0.425431 16 8 0 2.421954 -0.618994 1.766199 17 8 0 3.000883 -0.227152 -0.703260 18 1 0 0.441833 -2.239527 0.228202 19 1 0 0.149693 2.625870 0.273995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446633 0.000000 3 C 2.478205 1.456063 0.000000 4 C 2.854154 2.468859 1.359184 0.000000 5 C 2.469239 2.866707 2.427516 1.441963 0.000000 6 C 1.463487 2.492934 2.797720 2.421265 1.356307 7 C 1.371710 2.498627 3.771094 4.218997 3.673359 8 C 2.529948 1.398064 2.431105 3.696648 4.258776 9 H 3.454875 2.181153 1.091582 2.130347 3.425135 10 H 3.942956 3.463296 2.140382 1.089541 2.182050 11 H 3.466695 3.954729 3.396432 2.182454 1.088981 12 H 2.184901 3.464454 3.888417 3.423104 2.132982 13 H 2.180504 2.942832 4.345503 4.980833 4.576354 14 H 3.087718 2.170088 3.212226 4.444567 4.957923 15 S 3.277691 2.998478 4.270941 5.349497 5.516848 16 O 4.145329 3.779651 4.784879 5.827862 6.079610 17 O 4.074535 3.832096 5.171804 6.296814 6.450390 18 H 3.401696 2.107578 2.591761 3.929138 4.753970 19 H 2.121034 3.386600 4.522825 4.769001 3.981602 6 7 8 9 10 6 C 0.000000 7 C 2.416269 0.000000 8 C 3.815721 3.044248 0.000000 9 H 3.889202 4.659532 2.599424 0.000000 10 H 3.391053 5.307146 4.571180 2.479897 0.000000 11 H 2.139709 4.555411 5.345853 4.303195 2.479769 12 H 1.090960 2.590783 4.698300 4.979781 4.304144 13 H 3.370275 1.079918 3.071154 5.103722 6.062401 14 H 4.434296 3.361168 1.089492 3.303976 5.299138 15 S 4.661371 2.878532 2.163530 4.587933 6.322320 16 O 5.353273 3.873420 3.005497 4.976912 6.709659 17 O 5.523739 3.469501 2.833040 5.428579 7.276615 18 H 4.536648 4.011791 1.096693 2.347820 4.632299 19 H 2.655995 1.084642 3.994358 5.466625 5.829915 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 5.486133 3.542775 0.000000 14 H 6.031347 5.239782 3.045544 0.000000 15 S 6.563601 5.207847 2.631301 2.411305 0.000000 16 O 7.081554 5.906147 3.865955 3.516638 1.425069 17 O 7.503388 6.000615 2.767565 2.469953 1.432177 18 H 5.810674 5.487417 4.103950 1.818204 2.615499 19 H 4.703922 2.439138 1.832232 4.393936 3.482978 16 17 18 19 16 O 0.000000 17 O 2.566501 0.000000 18 H 2.985371 3.386149 0.000000 19 H 4.233082 4.150186 4.874375 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 -0.955494 0.869275 -0.207544 2 6 0 -0.703791 -0.542723 -0.396365 3 6 0 -1.813441 -1.455180 -0.159258 4 6 0 -3.067371 -1.020116 0.133591 5 6 0 -3.321801 0.388383 0.308670 6 6 0 -2.305041 1.277438 0.184783 7 6 0 0.006307 1.847052 -0.229419 8 6 0 0.544808 -1.120124 -0.645748 9 1 0 -1.613332 -2.521658 -0.278136 10 1 0 -3.900890 -1.714188 0.236605 11 1 0 -4.336713 0.708013 0.540341 12 1 0 -2.472942 2.345014 0.334061 13 1 0 0.798326 1.924430 -0.959448 14 1 0 1.014157 -1.039508 -1.625649 15 16 0 2.181182 0.011809 0.203880 16 8 0 2.579294 -0.492965 1.475703 17 8 0 3.004612 0.253671 -0.942678 18 1 0 0.695409 -2.104887 -0.187166 19 1 0 -0.059233 2.664159 0.480854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2022003 0.5733892 0.5149551 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 329.3633836734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006138 0.002758 0.006285 Ang= -1.06 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) = 0.343603408457E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0010 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 0.002456960 0.005081170 -0.001784131 2 6 0.001516324 -0.002041002 -0.001480324 3 6 -0.002438149 0.000410524 0.006083550 4 6 0.002158487 -0.001741379 -0.000422473 5 6 0.001898789 0.001928565 0.000068455 6 6 -0.002979146 -0.001325618 0.005290423 7 6 0.006093166 -0.009651736 0.001699128 8 6 -0.001890162 -0.002991999 -0.001562357 9 1 0.000162543 0.000141867 0.000114026 10 1 -0.000016030 0.000224636 0.000040643 11 1 -0.000030059 -0.000231700 0.000086006 12 1 0.000026931 -0.000115822 -0.000300329 13 1 0.001906847 -0.003355846 0.005059667 14 1 0.003417508 0.005735352 0.000676068 15 16 -0.011441302 0.005648585 -0.001252851 16 8 -0.001325136 -0.000440796 -0.000657315 17 8 0.000634380 0.001434124 0.002335831 18 1 0.000364477 -0.003249437 -0.005497335 19 1 -0.000516429 0.004540513 -0.008496683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011441302 RMS 0.003462192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010779410 RMS 0.002166715 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05077 0.00195 0.00511 0.01042 0.01167 Eigenvalues --- 0.01250 0.01347 0.01773 0.01971 0.02097 Eigenvalues --- 0.02198 0.02533 0.02736 0.02738 0.03015 Eigenvalues --- 0.03071 0.03494 0.03966 0.04258 0.05313 Eigenvalues --- 0.06096 0.07015 0.07383 0.08225 0.08886 Eigenvalues --- 0.10749 0.10937 0.10961 0.12302 0.13065 Eigenvalues --- 0.14839 0.15344 0.15620 0.24041 0.24122 Eigenvalues --- 0.24261 0.25125 0.25450 0.26400 0.26443 Eigenvalues --- 0.27715 0.28102 0.34138 0.35718 0.44703 Eigenvalues --- 0.46242 0.48002 0.51482 0.53673 0.54253 Eigenvalues --- 0.68925 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.64469 -0.49814 0.24994 0.24004 -0.17078 D19 A31 A22 D44 A28 1 -0.15907 0.15650 0.15083 -0.10805 0.10043 RFO step: Lambda0=5.496625342D-05 Lambda=-1.85011172D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.07749040 RMS(Int)= 0.00644605 Iteration 2 RMS(Cart)= 0.00842532 RMS(Int)= 0.00089640 Iteration 3 RMS(Cart)= 0.00001959 RMS(Int)= 0.00089631 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73374 0.00304 0.00000 0.00796 0.00731 2.74105 R2 2.76559 0.00176 0.00000 0.01515 0.01498 2.78057 R3 2.59216 -0.00122 0.00000 -0.01335 -0.01364 2.57851 R4 2.75156 0.00130 0.00000 0.01154 0.01146 2.76302 R5 2.64196 -0.00085 0.00000 -0.01814 -0.01825 2.62370 R6 2.56849 -0.00230 0.00000 -0.01377 -0.01356 2.55492 R7 2.06279 -0.00012 0.00000 -0.00034 -0.00034 2.06245 R8 2.72492 0.00084 0.00000 0.01392 0.01418 2.73910 R9 2.05893 -0.00010 0.00000 0.00008 0.00008 2.05901 R10 2.56305 -0.00194 0.00000 -0.01328 -0.01323 2.54982 R11 2.05788 -0.00006 0.00000 0.00049 0.00049 2.05837 R12 2.06162 -0.00012 0.00000 -0.00001 -0.00001 2.06161 R13 2.04075 -0.00153 0.00000 -0.00457 -0.00457 2.03618 R14 5.43964 -0.01078 0.00000 -0.25399 -0.25317 5.18646 R15 2.04968 -0.00093 0.00000 0.00285 0.00285 2.05253 R16 2.05884 0.00053 0.00000 -0.00040 -0.00040 2.05844 R17 4.08848 -0.00269 0.00000 0.02491 0.02440 4.11288 R18 2.07245 -0.00015 0.00000 -0.00356 -0.00356 2.06889 R19 2.69299 -0.00078 0.00000 -0.00098 -0.00098 2.69201 R20 2.70642 -0.00143 0.00000 -0.00092 -0.00092 2.70551 A1 2.05743 -0.00129 0.00000 -0.00858 -0.00809 2.04934 A2 2.17934 0.00053 0.00000 -0.00314 -0.00478 2.17455 A3 2.03986 0.00072 0.00000 0.01077 0.01179 2.05166 A4 2.04632 0.00006 0.00000 0.00527 0.00524 2.05156 A5 2.19172 -0.00024 0.00000 -0.01972 -0.02135 2.17037 A6 2.03851 0.00016 0.00000 0.01408 0.01574 2.05425 A7 2.13835 -0.00017 0.00000 -0.00334 -0.00364 2.13471 A8 2.04295 -0.00007 0.00000 -0.00468 -0.00453 2.03843 A9 2.10055 0.00023 0.00000 0.00805 0.00817 2.10871 A10 2.09625 0.00052 0.00000 0.00141 0.00152 2.09778 A11 2.12027 -0.00005 0.00000 0.00529 0.00523 2.12550 A12 2.06665 -0.00046 0.00000 -0.00670 -0.00676 2.05989 A13 2.09084 0.00071 0.00000 0.00405 0.00400 2.09484 A14 2.06801 -0.00059 0.00000 -0.00793 -0.00791 2.06010 A15 2.12433 -0.00012 0.00000 0.00388 0.00390 2.12823 A16 2.13289 0.00017 0.00000 0.00148 0.00108 2.13397 A17 2.03927 -0.00017 0.00000 -0.00502 -0.00485 2.03442 A18 2.11014 0.00001 0.00000 0.00382 0.00403 2.11417 A19 2.18474 0.00101 0.00000 0.03194 0.03152 2.21627 A20 1.64376 -0.00147 0.00000 0.00066 -0.00161 1.64215 A21 2.07623 -0.00020 0.00000 -0.01220 -0.01247 2.06376 A22 1.15197 -0.00089 0.00000 -0.01296 -0.01061 1.14137 A23 2.01863 -0.00082 0.00000 -0.02282 -0.02263 1.99600 A24 2.01239 0.00303 0.00000 0.05841 0.05865 2.07105 A25 2.11136 0.00154 0.00000 0.02624 0.02435 2.13571 A26 1.97073 -0.00448 0.00000 -0.08131 -0.08196 1.88877 A27 2.00303 0.00115 0.00000 0.02328 0.02318 2.02621 A28 1.55946 -0.00006 0.00000 -0.01619 -0.01706 1.54240 A29 1.96424 -0.00085 0.00000 -0.00636 -0.00677 1.95747 A30 1.77391 0.00189 0.00000 0.03522 0.03789 1.81179 A31 1.26924 0.00312 0.00000 0.03167 0.02909 1.29833 A32 2.17882 0.00119 0.00000 0.03578 0.03602 2.21484 A33 1.77851 -0.00224 0.00000 -0.05128 -0.05150 1.72701 A34 1.95676 -0.00020 0.00000 0.01316 0.01326 1.97002 A35 1.78117 -0.00085 0.00000 -0.00925 -0.00870 1.77248 A36 2.23151 0.00023 0.00000 -0.00180 -0.00205 2.22945 D1 -0.01680 -0.00052 0.00000 -0.01689 -0.01770 -0.03449 D2 -3.03047 -0.00029 0.00000 -0.01447 -0.01551 -3.04598 D3 2.99786 -0.00092 0.00000 -0.02532 -0.02684 2.97101 D4 -0.01582 -0.00069 0.00000 -0.02291 -0.02465 -0.04047 D5 -0.05720 0.00045 0.00000 0.01666 0.01704 -0.04017 D6 3.12928 0.00021 0.00000 0.00963 0.00960 3.13888 D7 -3.08208 0.00081 0.00000 0.02531 0.02662 -3.05546 D8 0.10440 0.00057 0.00000 0.01827 0.01919 0.12359 D9 0.78324 -0.00474 0.00000 -0.08931 -0.08979 0.69345 D10 -0.32376 -0.00225 0.00000 -0.06493 -0.06576 -0.38952 D11 -2.45340 -0.00483 0.00000 -0.13149 -0.13088 -2.58428 D12 -2.48414 -0.00527 0.00000 -0.09894 -0.10026 -2.58440 D13 2.69205 -0.00277 0.00000 -0.07455 -0.07623 2.61582 D14 0.56241 -0.00536 0.00000 -0.14112 -0.14135 0.42106 D15 0.08160 0.00032 0.00000 0.00799 0.00872 0.09032 D16 -3.11538 0.00028 0.00000 0.00873 0.00904 -3.10634 D17 3.10669 0.00008 0.00000 0.00331 0.00395 3.11064 D18 -0.09029 0.00004 0.00000 0.00405 0.00428 -0.08602 D19 -1.31082 0.00531 0.00000 0.15515 0.15515 -1.15567 D20 0.50168 0.00289 0.00000 0.09062 0.08755 0.58923 D21 2.52384 0.00294 0.00000 0.09425 0.09288 2.61672 D22 1.95818 0.00554 0.00000 0.15812 0.15803 2.11622 D23 -2.51251 0.00313 0.00000 0.09359 0.09044 -2.42207 D24 -0.49035 0.00317 0.00000 0.09721 0.09577 -0.39458 D25 -0.07292 -0.00003 0.00000 0.00251 0.00241 -0.07051 D26 3.06288 -0.00003 0.00000 0.00334 0.00308 3.06596 D27 3.12583 0.00003 0.00000 0.00215 0.00249 3.12832 D28 -0.02155 0.00002 0.00000 0.00298 0.00316 -0.01839 D29 -0.00397 -0.00011 0.00000 -0.00342 -0.00377 -0.00773 D30 3.13903 0.00000 0.00000 -0.00057 -0.00062 3.13841 D31 -3.13994 -0.00010 0.00000 -0.00426 -0.00445 3.13879 D32 0.00305 0.00001 0.00000 -0.00141 -0.00131 0.00175 D33 0.06917 -0.00008 0.00000 -0.00606 -0.00593 0.06323 D34 -3.11910 0.00017 0.00000 0.00103 0.00161 -3.11749 D35 -3.07388 -0.00019 0.00000 -0.00901 -0.00921 -3.08309 D36 0.02104 0.00006 0.00000 -0.00192 -0.00167 0.01937 D37 0.40486 0.00315 0.00000 0.08489 0.08605 0.49091 D38 -1.43295 0.00157 0.00000 0.05333 0.05371 -1.37924 D39 2.13426 0.00340 0.00000 0.09469 0.09476 2.22903 D40 -1.80912 0.00106 0.00000 0.04628 0.04690 -1.76222 D41 2.63626 -0.00052 0.00000 0.01472 0.01456 2.65082 D42 -0.07971 0.00131 0.00000 0.05608 0.05561 -0.02410 D43 2.58404 0.00326 0.00000 0.09531 0.09611 2.68015 D44 0.74623 0.00168 0.00000 0.06376 0.06377 0.81000 D45 -1.96974 0.00351 0.00000 0.10511 0.10482 -1.86492 D46 -0.44041 -0.00293 0.00000 -0.08801 -0.08905 -0.52946 D47 1.67648 -0.00072 0.00000 -0.04163 -0.04226 1.63422 D48 -2.16625 -0.00132 0.00000 -0.04153 -0.04197 -2.20822 D49 1.71748 -0.00244 0.00000 -0.08852 -0.08842 1.62906 D50 -2.44881 -0.00023 0.00000 -0.04214 -0.04162 -2.49043 D51 -0.00835 -0.00083 0.00000 -0.04205 -0.04134 -0.04970 D52 -2.59524 -0.00318 0.00000 -0.09594 -0.09666 -2.69190 D53 -0.47835 -0.00096 0.00000 -0.04956 -0.04986 -0.52821 D54 1.96210 -0.00157 0.00000 -0.04947 -0.04958 1.91252 Item Value Threshold Converged? Maximum Force 0.010779 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.322084 0.001800 NO RMS Displacement 0.081075 0.001200 NO Predicted change in Energy=-1.114958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875544 0.830133 -0.261573 2 6 0 -0.786272 -0.617594 -0.270158 3 6 0 -1.991197 -1.371393 0.073013 4 6 0 -3.182454 -0.770023 0.290228 5 6 0 -3.283035 0.675847 0.272998 6 6 0 -2.184456 1.426449 0.048611 7 6 0 0.192208 1.672775 -0.369722 8 6 0 0.394591 -1.328766 -0.435879 9 1 0 -1.901364 -2.458849 0.095879 10 1 0 -4.089496 -1.344085 0.477096 11 1 0 -4.260410 1.123191 0.449270 12 1 0 -2.235177 2.516214 0.053827 13 1 0 1.050854 1.552267 -1.009422 14 1 0 0.960215 -1.311138 -1.366628 15 16 0 2.005932 -0.197970 0.492438 16 8 0 2.254342 -0.591496 1.838829 17 8 0 2.947974 -0.106496 -0.581773 18 1 0 0.442219 -2.304810 0.057762 19 1 0 0.146354 2.629049 0.143271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450502 0.000000 3 C 2.490652 1.462129 0.000000 4 C 2.861261 2.465553 1.352006 0.000000 5 C 2.470948 2.863884 2.428998 1.449467 0.000000 6 C 1.471413 2.496927 2.804615 2.424638 1.349307 7 C 1.364491 2.492615 3.772298 4.217954 3.672093 8 C 2.510871 1.388405 2.439830 3.692516 4.248048 9 H 3.463738 2.183490 1.091400 2.128637 3.430263 10 H 3.949980 3.463735 2.137028 1.089583 2.184528 11 H 3.471095 3.951903 3.393206 2.184386 1.089243 12 H 2.188823 3.467714 3.895302 3.428202 2.129082 13 H 2.189009 2.937659 4.355861 5.000301 4.603835 14 H 3.029224 2.175654 3.284361 4.494406 4.964036 15 S 3.150942 2.924729 4.186870 5.223742 5.365154 16 O 4.028512 3.700519 4.663791 5.655863 5.892412 17 O 3.949568 3.781920 5.140439 6.227584 6.337836 18 H 3.415602 2.112680 2.606341 3.943078 4.775788 19 H 2.108144 3.403147 4.536253 4.759858 3.948738 6 7 8 9 10 6 C 0.000000 7 C 2.425739 0.000000 8 C 3.804921 3.009084 0.000000 9 H 3.895885 4.655120 2.613668 0.000000 10 H 3.389490 5.305802 4.576111 2.485145 0.000000 11 H 2.135903 4.560548 5.335224 4.303602 2.473345 12 H 1.090956 2.604415 4.683947 4.986426 4.303436 13 H 3.406243 1.077502 3.009981 5.101600 6.084553 14 H 4.402981 3.238425 1.089282 3.412448 5.375870 15 S 4.516090 2.744559 2.176440 4.531643 6.202262 16 O 5.194219 3.775847 3.029280 4.877988 6.531843 17 O 5.393435 3.287099 2.834606 5.432205 7.223490 18 H 4.563091 4.008295 1.094811 2.348949 4.651373 19 H 2.624477 1.086151 4.007660 5.484715 5.817186 11 12 13 14 15 11 H 0.000000 12 H 2.489670 0.000000 13 H 5.524618 3.585762 0.000000 14 H 6.039732 5.184288 2.887023 0.000000 15 S 6.404246 5.054323 2.496215 2.405992 0.000000 16 O 6.878446 5.744552 3.762531 3.530949 1.424548 17 O 7.384848 5.843599 2.556060 2.453232 1.431692 18 H 5.832596 5.514593 4.048007 1.812344 2.659496 19 H 4.666991 2.385879 1.818318 4.297353 3.401762 16 17 18 19 16 O 0.000000 17 O 2.564306 0.000000 18 H 3.064544 3.394171 0.000000 19 H 4.206001 3.982207 4.943461 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 -0.889269 0.865858 -0.247291 2 6 0 -0.687392 -0.554401 -0.461927 3 6 0 -1.810232 -1.447270 -0.179372 4 6 0 -3.032150 -0.984202 0.167622 5 6 0 -3.246472 0.436779 0.356915 6 6 0 -2.223131 1.301310 0.195710 7 6 0 0.102166 1.802801 -0.279377 8 6 0 0.535439 -1.133740 -0.772919 9 1 0 -1.634404 -2.516153 -0.312510 10 1 0 -3.880569 -1.653139 0.308696 11 1 0 -4.245496 0.771512 0.633241 12 1 0 -2.358751 2.371964 0.355381 13 1 0 0.933465 1.843703 -0.963686 14 1 0 1.049169 -0.941699 -1.714055 15 16 0 2.098959 -0.007410 0.238851 16 8 0 2.446571 -0.558088 1.505838 17 8 0 2.974259 0.308951 -0.849041 18 1 0 0.684805 -2.160320 -0.423012 19 1 0 0.008049 2.672976 0.363788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1671481 0.5985192 0.5372718 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 331.1485795360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.007013 0.003675 0.006268 Ang= -1.16 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) = 0.237029274559E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0007 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 -0.004118303 0.001396789 -0.000534914 2 6 -0.002135671 -0.001594598 -0.000372129 3 6 0.004510432 -0.000492079 0.003256328 4 6 -0.002844831 0.003122111 0.000331040 5 6 -0.002449117 -0.003810817 0.001051966 6 6 0.004762051 0.000879827 0.002438547 7 6 0.005223101 -0.004006028 0.002941352 8 6 -0.001221259 -0.004152755 -0.001959796 9 1 0.000158197 0.000079321 0.000202775 10 1 0.000000198 0.000193836 0.000175694 11 1 -0.000039059 -0.000181160 0.000089208 12 1 0.000067142 -0.000079281 -0.000388805 13 1 0.000716362 -0.002261090 0.001377360 14 1 0.002247760 0.004899904 0.000602512 15 16 -0.007054159 0.003554605 0.000932483 16 8 -0.001562693 -0.000066061 -0.000505346 17 8 0.001488543 0.001418734 0.001796280 18 1 0.000639480 -0.002314401 -0.004786011 19 1 0.001611827 0.003413142 -0.006648546 ------------------------------------------------------------------- Cartesian Forces: Max 0.007054159 RMS 0.002645752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006673568 RMS 0.001716349 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05055 0.00220 0.00467 0.01052 0.01169 Eigenvalues --- 0.01252 0.01388 0.01779 0.02025 0.02117 Eigenvalues --- 0.02207 0.02534 0.02735 0.02738 0.03017 Eigenvalues --- 0.03066 0.03494 0.03947 0.04275 0.05303 Eigenvalues --- 0.06136 0.06923 0.07323 0.08207 0.08933 Eigenvalues --- 0.10750 0.10935 0.10962 0.12024 0.12965 Eigenvalues --- 0.14806 0.15338 0.15598 0.24040 0.24119 Eigenvalues --- 0.24458 0.25096 0.25444 0.26407 0.26440 Eigenvalues --- 0.27721 0.28102 0.33831 0.35809 0.44704 Eigenvalues --- 0.46179 0.48001 0.51472 0.53671 0.54247 Eigenvalues --- 0.68898 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.64767 -0.49610 0.24924 0.24094 -0.17146 A31 D19 A22 D44 D23 1 0.16209 -0.16187 0.14392 -0.10968 -0.09852 RFO step: Lambda0=1.896801081D-05 Lambda=-1.37144019D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09061827 RMS(Int)= 0.00654222 Iteration 2 RMS(Cart)= 0.00870606 RMS(Int)= 0.00124473 Iteration 3 RMS(Cart)= 0.00002270 RMS(Int)= 0.00124466 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00124466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74105 0.00193 0.00000 0.01480 0.01404 2.75509 R2 2.78057 -0.00167 0.00000 -0.00966 -0.00992 2.77064 R3 2.57851 0.00303 0.00000 0.00784 0.00721 2.58572 R4 2.76302 -0.00122 0.00000 -0.00957 -0.00964 2.75338 R5 2.62370 0.00094 0.00000 -0.00859 -0.00831 2.61540 R6 2.55492 0.00295 0.00000 0.01592 0.01622 2.57114 R7 2.06245 -0.00006 0.00000 -0.00123 -0.00123 2.06121 R8 2.73910 -0.00203 0.00000 -0.00807 -0.00773 2.73136 R9 2.05901 -0.00007 0.00000 -0.00069 -0.00069 2.05832 R10 2.54982 0.00351 0.00000 0.01745 0.01749 2.56731 R11 2.05837 -0.00002 0.00000 -0.00027 -0.00027 2.05810 R12 2.06161 -0.00008 0.00000 -0.00113 -0.00113 2.06048 R13 2.03618 0.00001 0.00000 0.00041 0.00041 2.03659 R14 5.18646 -0.00667 0.00000 -0.24604 -0.24485 4.94161 R15 2.05253 -0.00020 0.00000 0.00341 0.00341 2.05594 R16 2.05844 0.00073 0.00000 -0.00039 -0.00039 2.05805 R17 4.11288 -0.00016 0.00000 0.06846 0.06756 4.18043 R18 2.06889 -0.00007 0.00000 -0.00534 -0.00534 2.06355 R19 2.69201 -0.00073 0.00000 -0.00193 -0.00193 2.69007 R20 2.70551 -0.00028 0.00000 0.00057 0.00057 2.70607 A1 2.04934 -0.00018 0.00000 -0.00148 -0.00063 2.04871 A2 2.17455 0.00030 0.00000 -0.01053 -0.01312 2.16143 A3 2.05166 -0.00016 0.00000 0.01153 0.01312 2.06478 A4 2.05156 0.00036 0.00000 0.00603 0.00578 2.05734 A5 2.17037 -0.00019 0.00000 -0.02562 -0.02740 2.14297 A6 2.05425 -0.00021 0.00000 0.01908 0.02108 2.07533 A7 2.13471 -0.00013 0.00000 -0.00532 -0.00564 2.12907 A8 2.03843 -0.00005 0.00000 0.00573 0.00589 2.04432 A9 2.10871 0.00018 0.00000 -0.00005 0.00007 2.10878 A10 2.09778 -0.00013 0.00000 0.00093 0.00111 2.09888 A11 2.12550 0.00025 0.00000 -0.00373 -0.00382 2.12169 A12 2.05989 -0.00012 0.00000 0.00281 0.00272 2.06261 A13 2.09484 0.00005 0.00000 0.00317 0.00307 2.09791 A14 2.06010 -0.00022 0.00000 0.00207 0.00212 2.06222 A15 2.12823 0.00017 0.00000 -0.00525 -0.00520 2.12303 A16 2.13397 0.00003 0.00000 -0.00274 -0.00337 2.13061 A17 2.03442 -0.00017 0.00000 0.00607 0.00635 2.04077 A18 2.11417 0.00015 0.00000 -0.00302 -0.00270 2.11147 A19 2.21627 0.00039 0.00000 0.03652 0.03583 2.25210 A20 1.64215 -0.00188 0.00000 -0.00418 -0.00793 1.63422 A21 2.06376 0.00063 0.00000 -0.00539 -0.00446 2.05930 A22 1.14137 0.00101 0.00000 0.04374 0.04579 1.18716 A23 1.99600 -0.00106 0.00000 -0.03746 -0.03875 1.95725 A24 2.07105 0.00154 0.00000 0.02201 0.02273 2.09378 A25 2.13571 0.00095 0.00000 0.02184 0.02032 2.15603 A26 1.88877 -0.00373 0.00000 -0.09151 -0.09276 1.79602 A27 2.02621 0.00082 0.00000 0.02442 0.02385 2.05006 A28 1.54240 0.00041 0.00000 -0.00557 -0.00700 1.53540 A29 1.95747 -0.00059 0.00000 -0.00418 -0.00479 1.95268 A30 1.81179 0.00158 0.00000 0.03182 0.03552 1.84732 A31 1.29833 0.00257 0.00000 0.02243 0.01825 1.31659 A32 2.21484 0.00087 0.00000 0.02516 0.02595 2.24078 A33 1.72701 -0.00192 0.00000 -0.04517 -0.04558 1.68144 A34 1.97002 0.00000 0.00000 0.01872 0.01982 1.98984 A35 1.77248 -0.00051 0.00000 0.00221 0.00269 1.77516 A36 2.22945 0.00010 0.00000 -0.00486 -0.00572 2.22373 D1 -0.03449 -0.00037 0.00000 -0.01742 -0.01860 -0.05310 D2 -3.04598 0.00005 0.00000 -0.01419 -0.01547 -3.06144 D3 2.97101 -0.00080 0.00000 -0.02079 -0.02300 2.94801 D4 -0.04047 -0.00038 0.00000 -0.01756 -0.01986 -0.06033 D5 -0.04017 0.00038 0.00000 0.02204 0.02253 -0.01764 D6 3.13888 0.00017 0.00000 0.01311 0.01302 -3.13129 D7 -3.05546 0.00074 0.00000 0.02685 0.02870 -3.02675 D8 0.12359 0.00054 0.00000 0.01793 0.01920 0.14279 D9 0.69345 -0.00266 0.00000 -0.04906 -0.04946 0.64398 D10 -0.38952 -0.00230 0.00000 -0.09052 -0.09130 -0.48082 D11 -2.58428 -0.00316 0.00000 -0.11207 -0.11148 -2.69576 D12 -2.58440 -0.00309 0.00000 -0.05337 -0.05490 -2.63930 D13 2.61582 -0.00273 0.00000 -0.09483 -0.09674 2.51908 D14 0.42106 -0.00359 0.00000 -0.11638 -0.11692 0.30414 D15 0.09032 0.00017 0.00000 0.00337 0.00436 0.09468 D16 -3.10634 0.00034 0.00000 0.01085 0.01129 -3.09504 D17 3.11064 -0.00023 0.00000 -0.00300 -0.00231 3.10833 D18 -0.08602 -0.00005 0.00000 0.00449 0.00463 -0.08139 D19 -1.15567 0.00404 0.00000 0.15891 0.15846 -0.99721 D20 0.58923 0.00235 0.00000 0.09741 0.09284 0.68207 D21 2.61672 0.00222 0.00000 0.08787 0.08586 2.70258 D22 2.11622 0.00442 0.00000 0.16305 0.16273 2.27894 D23 -2.42207 0.00274 0.00000 0.10155 0.09710 -2.32496 D24 -0.39458 0.00260 0.00000 0.09200 0.09013 -0.30445 D25 -0.07051 0.00007 0.00000 0.00758 0.00737 -0.06314 D26 3.06596 0.00014 0.00000 0.01082 0.01044 3.07640 D27 3.12832 -0.00010 0.00000 -0.00036 0.00001 3.12833 D28 -0.01839 -0.00003 0.00000 0.00287 0.00308 -0.01532 D29 -0.00773 -0.00006 0.00000 -0.00333 -0.00379 -0.01153 D30 3.13841 -0.00001 0.00000 -0.00139 -0.00140 3.13701 D31 3.13879 -0.00013 0.00000 -0.00643 -0.00674 3.13205 D32 0.00175 -0.00008 0.00000 -0.00448 -0.00435 -0.00260 D33 0.06323 -0.00016 0.00000 -0.01174 -0.01150 0.05174 D34 -3.11749 0.00004 0.00000 -0.00221 -0.00142 -3.11892 D35 -3.08309 -0.00021 0.00000 -0.01374 -0.01396 -3.09705 D36 0.01937 -0.00001 0.00000 -0.00422 -0.00388 0.01548 D37 0.49091 0.00294 0.00000 0.10848 0.10929 0.60020 D38 -1.37924 0.00120 0.00000 0.07088 0.07182 -1.30742 D39 2.22903 0.00319 0.00000 0.12491 0.12510 2.35413 D40 -1.76222 0.00178 0.00000 0.07706 0.07756 -1.68466 D41 2.65082 0.00004 0.00000 0.03945 0.04009 2.69091 D42 -0.02410 0.00203 0.00000 0.09349 0.09337 0.06927 D43 2.68015 0.00310 0.00000 0.10930 0.10886 2.78901 D44 0.81000 0.00136 0.00000 0.07170 0.07139 0.88139 D45 -1.86492 0.00335 0.00000 0.12573 0.12467 -1.74025 D46 -0.52946 -0.00293 0.00000 -0.10872 -0.11010 -0.63956 D47 1.63422 -0.00116 0.00000 -0.07518 -0.07610 1.55813 D48 -2.20822 -0.00148 0.00000 -0.06451 -0.06483 -2.27305 D49 1.62906 -0.00245 0.00000 -0.10442 -0.10471 1.52436 D50 -2.49043 -0.00068 0.00000 -0.07088 -0.07070 -2.56114 D51 -0.04970 -0.00101 0.00000 -0.06021 -0.05943 -0.10913 D52 -2.69190 -0.00284 0.00000 -0.10790 -0.10895 -2.80085 D53 -0.52821 -0.00108 0.00000 -0.07436 -0.07495 -0.60316 D54 1.91252 -0.00140 0.00000 -0.06369 -0.06368 1.84884 Item Value Threshold Converged? Maximum Force 0.006674 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.411118 0.001800 NO RMS Displacement 0.094036 0.001200 NO Predicted change in Energy=-8.840467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859080 0.804628 -0.296483 2 6 0 -0.793958 -0.651718 -0.316063 3 6 0 -1.986035 -1.392294 0.075629 4 6 0 -3.164929 -0.769380 0.346533 5 6 0 -3.247496 0.673506 0.327263 6 6 0 -2.144725 1.417519 0.051527 7 6 0 0.233594 1.618048 -0.425594 8 6 0 0.382330 -1.346340 -0.538157 9 1 0 -1.910274 -2.480142 0.099649 10 1 0 -4.067103 -1.333131 0.580323 11 1 0 -4.209094 1.136202 0.544943 12 1 0 -2.187709 2.507027 0.054252 13 1 0 1.108191 1.487195 -1.041575 14 1 0 0.997850 -1.218339 -1.427445 15 16 0 1.877817 -0.153383 0.572771 16 8 0 2.036787 -0.544574 1.932228 17 8 0 2.905490 0.012916 -0.410508 18 1 0 0.452025 -2.359736 -0.137410 19 1 0 0.181605 2.615302 0.006182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.496991 1.457026 0.000000 4 C 2.864945 2.464626 1.360589 0.000000 5 C 2.472000 2.861807 2.433544 1.445375 0.000000 6 C 1.466162 2.498287 2.814394 2.431126 1.358561 7 C 1.368304 2.493931 3.773610 4.224446 3.684690 8 C 2.495230 1.384008 2.447038 3.701162 4.243156 9 H 3.471548 2.182227 1.090747 2.135841 3.432997 10 H 3.953507 3.461404 2.142210 1.089216 2.182290 11 H 3.469947 3.949829 3.399345 2.181947 1.089102 12 H 2.187791 3.472369 3.904592 3.431505 2.135295 13 H 2.211609 2.952877 4.371937 5.027775 4.637652 14 H 2.969792 2.183301 3.345603 4.547228 4.968002 15 S 3.027209 2.859501 4.087958 5.085265 5.197389 16 O 3.895324 3.616547 4.510952 5.442685 5.655377 17 O 3.848610 3.759863 5.112529 6.167258 6.232168 18 H 3.428922 2.121725 2.631628 3.980676 4.806551 19 H 2.110254 3.424760 4.556788 4.771918 3.953783 6 7 8 9 10 6 C 0.000000 7 C 2.433980 0.000000 8 C 3.791128 2.970250 0.000000 9 H 3.905003 4.654805 2.635970 0.000000 10 H 3.397240 5.311998 4.587879 2.489698 0.000000 11 H 2.141079 4.572920 5.330788 4.308226 2.473665 12 H 1.090359 2.623594 4.669527 4.995087 4.307631 13 H 3.432374 1.077718 2.968033 5.114028 6.112975 14 H 4.360148 3.103689 1.089074 3.518714 5.449593 15 S 4.349744 2.614989 2.212191 4.470715 6.060853 16 O 4.987173 3.672569 3.079425 4.762779 6.301345 17 O 5.262229 3.117002 2.868833 5.446759 7.170121 18 H 4.587643 3.994186 1.091983 2.377215 4.689518 19 H 2.616974 1.087957 4.003898 5.508924 5.828489 11 12 13 14 15 11 H 0.000000 12 H 2.491172 0.000000 13 H 5.560015 3.619924 0.000000 14 H 6.045366 5.120700 2.735139 0.000000 15 S 6.222081 4.886220 2.426918 2.430913 0.000000 16 O 6.615180 5.539443 3.719392 3.580607 1.423525 17 O 7.265808 5.690102 2.408739 2.487818 1.431993 18 H 5.866278 5.539884 4.005864 1.806904 2.721256 19 H 4.664359 2.372274 1.796937 4.173529 3.296024 16 17 18 19 16 O 0.000000 17 O 2.560048 0.000000 18 H 3.176426 3.423967 0.000000 19 H 4.139585 3.790196 4.984451 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 -0.824334 0.861644 -0.301109 2 6 0 -0.678154 -0.569167 -0.539813 3 6 0 -1.801170 -1.434254 -0.203086 4 6 0 -2.995361 -0.934782 0.216005 5 6 0 -3.160461 0.487247 0.415216 6 6 0 -2.119795 1.333132 0.198002 7 6 0 0.211005 1.754133 -0.362702 8 6 0 0.520383 -1.146686 -0.921205 9 1 0 -1.662669 -2.506880 -0.344581 10 1 0 -3.848785 -1.583635 0.408484 11 1 0 -4.132161 0.850307 0.747073 12 1 0 -2.224142 2.405637 0.364515 13 1 0 1.053677 1.770851 -1.034342 14 1 0 1.074045 -0.851511 -1.811381 15 16 0 2.008976 -0.033293 0.278060 16 8 0 2.269887 -0.606429 1.554721 17 8 0 2.965687 0.339982 -0.719925 18 1 0 0.670885 -2.200841 -0.679272 19 1 0 0.128258 2.672739 0.214329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1134943 0.6260438 0.5637810 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 332.7727778394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.003393 0.005425 0.008354 Ang= -1.21 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) = 0.155476630866E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276519 -0.001443075 -0.001401175 2 6 -0.000541249 0.003175820 -0.000978953 3 6 -0.004584247 0.003059087 0.003872375 4 6 0.005243728 -0.002256507 -0.001176295 5 6 0.005150273 0.002752721 -0.000808514 6 6 -0.003687715 -0.004072132 0.003604085 7 6 0.000141550 -0.002410588 0.004335174 8 6 -0.000191747 -0.002716085 -0.000583862 9 1 0.000031239 0.000220761 0.000109713 10 1 0.000148382 0.000114636 0.000118052 11 1 0.000106220 -0.000105993 -0.000059332 12 1 -0.000046535 -0.000229517 -0.000387890 13 1 -0.001343363 -0.002768275 -0.001683942 14 1 0.001123874 0.004270285 0.001276363 15 16 -0.003953923 0.001623108 -0.000380433 16 8 -0.002103025 0.000081499 0.000027430 17 8 0.001522636 0.000392083 0.001913421 18 1 0.000720669 -0.001332230 -0.003706238 19 1 0.001986715 0.001644403 -0.004089978 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243728 RMS 0.002321773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006294955 RMS 0.001461448 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05035 0.00227 0.00498 0.01086 0.01169 Eigenvalues --- 0.01257 0.01431 0.01790 0.02024 0.02101 Eigenvalues --- 0.02180 0.02529 0.02735 0.02738 0.03018 Eigenvalues --- 0.03061 0.03474 0.03977 0.04290 0.05361 Eigenvalues --- 0.06172 0.06783 0.07250 0.08181 0.09022 Eigenvalues --- 0.10750 0.10930 0.10964 0.11684 0.12954 Eigenvalues --- 0.14767 0.15336 0.15580 0.24039 0.24115 Eigenvalues --- 0.24641 0.25063 0.25438 0.26418 0.26437 Eigenvalues --- 0.27724 0.28102 0.33466 0.35816 0.44704 Eigenvalues --- 0.46064 0.48001 0.51465 0.53665 0.54244 Eigenvalues --- 0.69046 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.64665 -0.49278 0.25042 0.24389 -0.17494 D19 A31 A22 D44 D23 1 -0.16769 0.16608 0.13762 -0.11105 -0.10159 RFO step: Lambda0=7.505307297D-07 Lambda=-9.60826066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.11797999 RMS(Int)= 0.00685453 Iteration 2 RMS(Cart)= 0.00905203 RMS(Int)= 0.00160946 Iteration 3 RMS(Cart)= 0.00002934 RMS(Int)= 0.00160938 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 -0.00290 0.00000 -0.02021 -0.02140 2.73369 R2 2.77064 -0.00107 0.00000 0.01420 0.01383 2.78448 R3 2.58572 -0.00130 0.00000 -0.00842 -0.00917 2.57655 R4 2.75338 -0.00028 0.00000 0.01598 0.01581 2.76919 R5 2.61540 0.00012 0.00000 -0.00507 -0.00492 2.61047 R6 2.57114 -0.00629 0.00000 -0.03187 -0.03147 2.53967 R7 2.06121 -0.00022 0.00000 0.00019 0.00019 2.06140 R8 2.73136 -0.00065 0.00000 0.02002 0.02058 2.75194 R9 2.05832 -0.00016 0.00000 0.00070 0.00070 2.05902 R10 2.56731 -0.00611 0.00000 -0.03163 -0.03147 2.53584 R11 2.05810 -0.00015 0.00000 0.00125 0.00125 2.05935 R12 2.06048 -0.00023 0.00000 0.00064 0.00064 2.06111 R13 2.03659 0.00021 0.00000 0.00402 0.00402 2.04061 R14 4.94161 -0.00344 0.00000 -0.22048 -0.21920 4.72241 R15 2.05594 -0.00021 0.00000 0.00175 0.00175 2.05769 R16 2.05805 0.00009 0.00000 0.00031 0.00031 2.05836 R17 4.18043 -0.00142 0.00000 0.01663 0.01598 4.19642 R18 2.06355 -0.00008 0.00000 -0.00442 -0.00442 2.05913 R19 2.69007 -0.00023 0.00000 -0.00001 -0.00001 2.69006 R20 2.70607 -0.00018 0.00000 0.00096 0.00096 2.70703 A1 2.04871 -0.00059 0.00000 -0.00244 -0.00143 2.04727 A2 2.16143 0.00072 0.00000 -0.01453 -0.01864 2.14279 A3 2.06478 -0.00016 0.00000 0.01760 0.02051 2.08529 A4 2.05734 -0.00027 0.00000 0.00488 0.00485 2.06219 A5 2.14297 0.00051 0.00000 -0.01926 -0.02248 2.12049 A6 2.07533 -0.00030 0.00000 0.01311 0.01625 2.09158 A7 2.12907 0.00002 0.00000 -0.00490 -0.00546 2.12361 A8 2.04432 -0.00003 0.00000 -0.00699 -0.00676 2.03756 A9 2.10878 0.00001 0.00000 0.01249 0.01272 2.12150 A10 2.09888 0.00018 0.00000 0.00148 0.00171 2.10059 A11 2.12169 -0.00005 0.00000 0.00913 0.00901 2.13070 A12 2.06261 -0.00012 0.00000 -0.01060 -0.01072 2.05189 A13 2.09791 0.00040 0.00000 0.00402 0.00398 2.10189 A14 2.06222 -0.00024 0.00000 -0.01167 -0.01165 2.05057 A15 2.12303 -0.00015 0.00000 0.00766 0.00768 2.13071 A16 2.13061 0.00027 0.00000 -0.00201 -0.00291 2.12770 A17 2.04077 -0.00018 0.00000 -0.00745 -0.00702 2.03374 A18 2.11147 -0.00009 0.00000 0.00961 0.01007 2.12154 A19 2.25210 -0.00079 0.00000 0.01875 0.01784 2.26994 A20 1.63422 -0.00175 0.00000 -0.03794 -0.04404 1.59018 A21 2.05930 0.00103 0.00000 0.01102 0.01204 2.07134 A22 1.18716 0.00187 0.00000 0.10608 0.10857 1.29573 A23 1.95725 -0.00036 0.00000 -0.03972 -0.04091 1.91635 A24 2.09378 0.00030 0.00000 -0.00685 -0.00453 2.08925 A25 2.15603 0.00032 0.00000 0.00920 0.00645 2.16248 A26 1.79602 -0.00272 0.00000 -0.10719 -0.10983 1.68618 A27 2.05006 0.00068 0.00000 0.02685 0.02779 2.07785 A28 1.53540 0.00024 0.00000 -0.00580 -0.00765 1.52774 A29 1.95268 -0.00020 0.00000 0.00000 -0.00067 1.95201 A30 1.84732 0.00115 0.00000 0.05176 0.05633 1.90365 A31 1.31659 0.00063 0.00000 0.01197 0.00621 1.32280 A32 2.24078 0.00000 0.00000 -0.00828 -0.00740 2.23338 A33 1.68144 -0.00034 0.00000 -0.00805 -0.00779 1.67365 A34 1.98984 0.00062 0.00000 0.03336 0.03615 2.02598 A35 1.77516 -0.00033 0.00000 0.00128 0.00137 1.77653 A36 2.22373 -0.00021 0.00000 -0.01357 -0.01520 2.20852 D1 -0.05310 0.00000 0.00000 -0.00918 -0.01014 -0.06324 D2 -3.06144 0.00051 0.00000 0.00088 0.00009 -3.06135 D3 2.94801 -0.00027 0.00000 -0.00242 -0.00470 2.94331 D4 -0.06033 0.00024 0.00000 0.00764 0.00553 -0.05480 D5 -0.01764 0.00014 0.00000 0.02138 0.02161 0.00397 D6 -3.13129 0.00016 0.00000 0.01545 0.01527 -3.11602 D7 -3.02675 0.00032 0.00000 0.01757 0.01953 -3.00722 D8 0.14279 0.00034 0.00000 0.01165 0.01319 0.15598 D9 0.64398 -0.00085 0.00000 -0.02481 -0.02518 0.61880 D10 -0.48082 -0.00206 0.00000 -0.12657 -0.12571 -0.60653 D11 -2.69576 -0.00168 0.00000 -0.09639 -0.09482 -2.79058 D12 -2.63930 -0.00116 0.00000 -0.01952 -0.02136 -2.66066 D13 2.51908 -0.00237 0.00000 -0.12129 -0.12188 2.39720 D14 0.30414 -0.00198 0.00000 -0.09111 -0.09099 0.21315 D15 0.09468 -0.00009 0.00000 -0.00779 -0.00675 0.08793 D16 -3.09504 0.00018 0.00000 0.00668 0.00719 -3.08785 D17 3.10833 -0.00052 0.00000 -0.01997 -0.01983 3.08850 D18 -0.08139 -0.00025 0.00000 -0.00550 -0.00589 -0.08728 D19 -0.99721 0.00311 0.00000 0.17936 0.17856 -0.81865 D20 0.68207 0.00163 0.00000 0.10085 0.09577 0.77783 D21 2.70258 0.00152 0.00000 0.10464 0.10238 2.80497 D22 2.27894 0.00363 0.00000 0.19015 0.18985 2.46879 D23 -2.32496 0.00215 0.00000 0.11164 0.10706 -2.21791 D24 -0.30445 0.00203 0.00000 0.11543 0.11367 -0.19078 D25 -0.06314 0.00009 0.00000 0.01377 0.01341 -0.04974 D26 3.07640 0.00018 0.00000 0.01792 0.01761 3.09400 D27 3.12833 -0.00019 0.00000 -0.00068 -0.00064 3.12769 D28 -0.01532 -0.00010 0.00000 0.00348 0.00356 -0.01176 D29 -0.01153 0.00001 0.00000 -0.00137 -0.00176 -0.01329 D30 3.13701 -0.00005 0.00000 -0.00346 -0.00332 3.13369 D31 3.13205 -0.00007 0.00000 -0.00541 -0.00580 3.12625 D32 -0.00260 -0.00013 0.00000 -0.00750 -0.00736 -0.00995 D33 0.05174 -0.00011 0.00000 -0.01626 -0.01584 0.03590 D34 -3.11892 -0.00013 0.00000 -0.01037 -0.00947 -3.12838 D35 -3.09705 -0.00004 0.00000 -0.01417 -0.01429 -3.11133 D36 0.01548 -0.00007 0.00000 -0.00829 -0.00791 0.00757 D37 0.60020 0.00221 0.00000 0.14161 0.14206 0.74226 D38 -1.30742 0.00096 0.00000 0.09011 0.09163 -1.21579 D39 2.35413 0.00199 0.00000 0.14567 0.14573 2.49986 D40 -1.68466 0.00274 0.00000 0.13080 0.13083 -1.55383 D41 2.69091 0.00149 0.00000 0.07930 0.08039 2.77130 D42 0.06927 0.00252 0.00000 0.13486 0.13450 0.20376 D43 2.78901 0.00232 0.00000 0.12352 0.12287 2.91188 D44 0.88139 0.00107 0.00000 0.07202 0.07243 0.95383 D45 -1.74025 0.00210 0.00000 0.12758 0.12654 -1.61371 D46 -0.63956 -0.00159 0.00000 -0.12685 -0.12798 -0.76754 D47 1.55813 -0.00137 0.00000 -0.13153 -0.13299 1.42514 D48 -2.27305 -0.00144 0.00000 -0.12036 -0.12067 -2.39372 D49 1.52436 -0.00150 0.00000 -0.13080 -0.13031 1.39405 D50 -2.56114 -0.00128 0.00000 -0.13547 -0.13531 -2.69645 D51 -0.10913 -0.00135 0.00000 -0.12431 -0.12299 -0.23213 D52 -2.80085 -0.00155 0.00000 -0.12848 -0.12864 -2.92949 D53 -0.60316 -0.00133 0.00000 -0.13316 -0.13364 -0.73681 D54 1.84884 -0.00140 0.00000 -0.12200 -0.12132 1.72752 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.643730 0.001800 NO RMS Displacement 0.121143 0.001200 NO Predicted change in Energy=-7.281319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837158 0.780590 -0.337049 2 6 0 -0.790019 -0.664799 -0.373152 3 6 0 -1.972664 -1.406528 0.072445 4 6 0 -3.112433 -0.780033 0.410950 5 6 0 -3.183339 0.674476 0.402048 6 6 0 -2.107804 1.405348 0.070728 7 6 0 0.268267 1.559651 -0.510522 8 6 0 0.381400 -1.341933 -0.651617 9 1 0 -1.893950 -2.494462 0.084709 10 1 0 -4.009063 -1.326783 0.701324 11 1 0 -4.132608 1.133501 0.677308 12 1 0 -2.136865 2.495655 0.069769 13 1 0 1.128588 1.413539 -1.146575 14 1 0 1.047424 -1.090164 -1.475912 15 16 0 1.698082 -0.124219 0.657889 16 8 0 1.696140 -0.466713 2.039592 17 8 0 2.849962 0.058435 -0.173897 18 1 0 0.467147 -2.390196 -0.366812 19 1 0 0.244179 2.587941 -0.153160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446608 0.000000 3 C 2.498108 1.465390 0.000000 4 C 2.858658 2.453916 1.343933 0.000000 5 C 2.462132 2.850013 2.430011 1.456263 0.000000 6 C 1.473481 2.493811 2.815122 2.429181 1.341910 7 C 1.363449 2.467188 3.762956 4.213356 3.678302 8 C 2.467577 1.381403 2.463748 3.694814 4.228886 9 H 3.467081 2.185398 1.090847 2.128474 3.435898 10 H 3.947179 3.457596 2.132785 1.089586 2.185503 11 H 3.466043 3.938305 3.388652 2.184791 1.089762 12 H 2.190020 3.463906 3.905637 3.434861 2.126549 13 H 2.218133 2.932359 4.365381 5.022341 4.640815 14 H 2.889356 2.184768 3.408581 4.578301 4.953791 15 S 2.869846 2.746983 3.932103 4.861288 4.952942 16 O 3.690770 3.470095 4.267674 5.086553 5.271924 17 O 3.760715 3.716481 5.046238 6.049399 6.091957 18 H 3.428699 2.134830 2.667063 4.001366 4.827982 19 H 2.114148 3.420275 4.573956 4.788352 3.964528 6 7 8 9 10 6 C 0.000000 7 C 2.450995 0.000000 8 C 3.776965 2.907214 0.000000 9 H 3.905694 4.633067 2.654754 0.000000 10 H 3.387768 5.300531 4.594219 2.493470 0.000000 11 H 2.131119 4.578236 5.316961 4.304053 2.463500 12 H 1.090695 2.645280 4.646411 4.996048 4.302908 13 H 3.457763 1.079844 2.897568 5.091588 6.108973 14 H 4.309888 2.925847 1.089238 3.613762 5.510391 15 S 4.143561 2.498993 2.220649 4.341576 5.832628 16 O 4.674508 3.556410 3.120442 4.563122 5.922840 17 O 5.143292 3.005347 2.878028 5.393409 7.052026 18 H 4.607381 3.957460 1.089643 2.406142 4.723158 19 H 2.642059 1.088884 3.963735 5.518967 5.843396 11 12 13 14 15 11 H 0.000000 12 H 2.491496 0.000000 13 H 5.575406 3.648787 0.000000 14 H 6.034382 5.038543 2.526575 0.000000 15 S 5.964828 4.681500 2.438260 2.430949 0.000000 16 O 6.196031 5.229508 3.742876 3.628814 1.423520 17 O 7.115939 5.555885 2.396985 2.502732 1.432501 18 H 5.887645 5.553649 3.938774 1.804691 2.774863 19 H 4.686292 2.393237 1.774337 3.990404 3.182364 16 17 18 19 16 O 0.000000 17 O 2.550807 0.000000 18 H 3.316774 3.422107 0.000000 19 H 4.030789 3.631657 4.987706 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 -0.744911 0.858928 -0.375391 2 6 0 -0.643755 -0.561267 -0.631296 3 6 0 -1.765281 -1.416937 -0.234590 4 6 0 -2.904433 -0.903126 0.259868 5 6 0 -3.032549 0.531583 0.474108 6 6 0 -2.010026 1.354465 0.194759 7 6 0 0.315722 1.707525 -0.493440 8 6 0 0.532809 -1.132447 -1.075957 9 1 0 -1.643487 -2.489650 -0.390793 10 1 0 -3.758398 -1.529435 0.516144 11 1 0 -3.979280 0.898507 0.869897 12 1 0 -2.081673 2.430249 0.359597 13 1 0 1.138243 1.698744 -1.193044 14 1 0 1.133888 -0.729743 -1.890188 15 16 0 1.882681 -0.059536 0.323325 16 8 0 1.983316 -0.602190 1.635503 17 8 0 2.970448 0.299458 -0.536874 18 1 0 0.677659 -2.205917 -0.957625 19 1 0 0.274587 2.669322 0.015405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0521634 0.6677425 0.6074698 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 335.5513903582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.001690 0.010491 0.008600 Ang= 1.57 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) = 0.970310704923E-02 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010253350 0.001692682 -0.000749177 2 6 -0.005939350 -0.006902547 -0.001325052 3 6 0.013462132 -0.003368916 -0.003140365 4 6 -0.009976797 0.009465099 0.003210200 5 6 -0.009662981 -0.010928040 0.003211503 6 6 0.014658023 0.005145304 -0.002311494 7 6 0.005454548 0.005610027 0.004991505 8 6 0.000495675 -0.001430998 0.001988993 9 1 0.000091506 -0.000022007 -0.000066866 10 1 -0.000079507 0.000083431 0.000152224 11 1 -0.000142483 -0.000098528 -0.000046494 12 1 0.000154952 0.000009966 -0.000200267 13 1 -0.001808419 -0.004061708 -0.002665648 14 1 -0.000197872 0.001846922 -0.000054800 15 16 0.003271140 0.002594920 -0.001473700 16 8 -0.003356789 0.000091551 0.000585334 17 8 0.001984525 -0.000229904 0.001613261 18 1 0.000600338 -0.000250598 -0.002249011 19 1 0.001244710 0.000753344 -0.001470146 ------------------------------------------------------------------- Cartesian Forces: Max 0.014658023 RMS 0.004655366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012429731 RMS 0.002076058 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05004 0.00175 0.00352 0.01101 0.01168 Eigenvalues --- 0.01261 0.01422 0.01786 0.01988 0.02139 Eigenvalues --- 0.02186 0.02519 0.02733 0.02737 0.03017 Eigenvalues --- 0.03088 0.03570 0.03963 0.04305 0.05391 Eigenvalues --- 0.06173 0.06607 0.07169 0.08152 0.09248 Eigenvalues --- 0.10742 0.10913 0.10967 0.11283 0.13065 Eigenvalues --- 0.14727 0.15338 0.15563 0.24039 0.24108 Eigenvalues --- 0.24951 0.25165 0.25431 0.26433 0.26456 Eigenvalues --- 0.27739 0.28102 0.33025 0.35895 0.44704 Eigenvalues --- 0.45923 0.48002 0.51461 0.53662 0.54237 Eigenvalues --- 0.69079 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.64987 -0.48835 0.25097 0.24711 -0.17369 A31 D19 A22 D44 D23 1 0.17047 -0.16942 0.13539 -0.10904 -0.10464 RFO step: Lambda0=1.247351783D-05 Lambda=-8.19386969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.09778287 RMS(Int)= 0.00429296 Iteration 2 RMS(Cart)= 0.00489894 RMS(Int)= 0.00113512 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00113509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73369 0.00380 0.00000 0.03433 0.03432 2.76802 R2 2.78448 -0.00459 0.00000 -0.04320 -0.04345 2.74103 R3 2.57655 0.00622 0.00000 0.03378 0.03249 2.60904 R4 2.76919 -0.00384 0.00000 -0.03810 -0.03802 2.73117 R5 2.61047 0.00129 0.00000 -0.00080 0.00071 2.61119 R6 2.53967 0.01160 0.00000 0.05377 0.05403 2.59369 R7 2.06140 0.00003 0.00000 -0.00260 -0.00260 2.05881 R8 2.75194 -0.00439 0.00000 -0.03785 -0.03768 2.71426 R9 2.05902 0.00006 0.00000 -0.00125 -0.00125 2.05777 R10 2.53584 0.01243 0.00000 0.05631 0.05622 2.59206 R11 2.05935 0.00007 0.00000 -0.00133 -0.00133 2.05802 R12 2.06111 0.00001 0.00000 -0.00274 -0.00274 2.05837 R13 2.04061 0.00068 0.00000 0.00904 0.00904 2.04965 R14 4.72241 -0.00073 0.00000 -0.17018 -0.16934 4.55307 R15 2.05769 0.00020 0.00000 -0.00342 -0.00342 2.05427 R16 2.05836 0.00035 0.00000 -0.00176 -0.00176 2.05660 R17 4.19642 0.00208 0.00000 0.13413 0.13302 4.32944 R18 2.05913 -0.00030 0.00000 -0.00923 -0.00923 2.04990 R19 2.69006 0.00055 0.00000 0.00129 0.00129 2.69135 R20 2.70703 0.00063 0.00000 -0.00023 -0.00023 2.70680 A1 2.04727 0.00119 0.00000 0.00859 0.00977 2.05705 A2 2.14279 -0.00095 0.00000 -0.02289 -0.02556 2.11724 A3 2.08529 -0.00034 0.00000 0.01355 0.01494 2.10022 A4 2.06219 0.00078 0.00000 0.00327 0.00245 2.06464 A5 2.12049 -0.00083 0.00000 -0.03494 -0.03509 2.08540 A6 2.09158 -0.00008 0.00000 0.02810 0.02873 2.12031 A7 2.12361 -0.00018 0.00000 -0.00593 -0.00589 2.11772 A8 2.03756 -0.00003 0.00000 0.01779 0.01772 2.05528 A9 2.12150 0.00021 0.00000 -0.01137 -0.01146 2.11004 A10 2.10059 -0.00070 0.00000 0.00157 0.00176 2.10236 A11 2.13070 0.00048 0.00000 -0.01631 -0.01641 2.11428 A12 2.05189 0.00022 0.00000 0.01473 0.01462 2.06652 A13 2.10189 -0.00070 0.00000 0.00174 0.00156 2.10345 A14 2.05057 0.00021 0.00000 0.01520 0.01529 2.06586 A15 2.13071 0.00049 0.00000 -0.01695 -0.01685 2.11386 A16 2.12770 -0.00040 0.00000 -0.00814 -0.00870 2.11900 A17 2.03374 -0.00002 0.00000 0.02058 0.02086 2.05460 A18 2.12154 0.00041 0.00000 -0.01239 -0.01209 2.10944 A19 2.26994 -0.00189 0.00000 -0.04528 -0.04829 2.22165 A20 1.59018 0.00004 0.00000 -0.00469 -0.00739 1.58279 A21 2.07134 0.00070 0.00000 0.01972 0.02067 2.09201 A22 1.29573 0.00012 0.00000 0.07454 0.07911 1.37483 A23 1.91635 0.00102 0.00000 0.01158 0.01187 1.92822 A24 2.08925 -0.00031 0.00000 -0.03633 -0.03576 2.05349 A25 2.16248 0.00048 0.00000 0.00931 0.00814 2.17062 A26 1.68618 0.00050 0.00000 -0.05729 -0.05709 1.62910 A27 2.07785 -0.00072 0.00000 0.01842 0.01780 2.09565 A28 1.52774 -0.00077 0.00000 -0.01834 -0.02002 1.50773 A29 1.95201 0.00009 0.00000 -0.00322 -0.00321 1.94880 A30 1.90365 0.00073 0.00000 0.02514 0.02742 1.93108 A31 1.32280 0.00092 0.00000 -0.01040 -0.01399 1.30880 A32 2.23338 -0.00114 0.00000 -0.06090 -0.05909 2.17429 A33 1.67365 0.00066 0.00000 0.05028 0.05030 1.72395 A34 2.02598 -0.00058 0.00000 0.01929 0.01929 2.04527 A35 1.77653 0.00049 0.00000 0.02180 0.02264 1.79917 A36 2.20852 0.00013 0.00000 -0.01020 -0.01130 2.19722 D1 -0.06324 0.00013 0.00000 0.00730 0.00643 -0.05680 D2 -3.06135 0.00122 0.00000 0.03333 0.03184 -3.02951 D3 2.94331 -0.00068 0.00000 0.00213 0.00070 2.94401 D4 -0.05480 0.00041 0.00000 0.02816 0.02610 -0.02870 D5 0.00397 -0.00030 0.00000 0.00398 0.00443 0.00840 D6 -3.11602 -0.00023 0.00000 0.00132 0.00131 -3.11471 D7 -3.00722 0.00053 0.00000 0.01191 0.01337 -2.99385 D8 0.15598 0.00060 0.00000 0.00925 0.01025 0.16623 D9 0.61880 0.00041 0.00000 0.00095 -0.00035 0.61845 D10 -0.60653 -0.00032 0.00000 -0.10730 -0.10795 -0.71448 D11 -2.79058 -0.00026 0.00000 -0.06816 -0.06771 -2.85829 D12 -2.66066 -0.00029 0.00000 -0.00478 -0.00671 -2.66737 D13 2.39720 -0.00103 0.00000 -0.11302 -0.11431 2.28289 D14 0.21315 -0.00097 0.00000 -0.07388 -0.07407 0.13908 D15 0.08793 0.00000 0.00000 -0.01645 -0.01561 0.07232 D16 -3.08785 0.00027 0.00000 -0.00036 0.00017 -3.08768 D17 3.08850 -0.00114 0.00000 -0.04735 -0.04701 3.04149 D18 -0.08728 -0.00087 0.00000 -0.03127 -0.03123 -0.11851 D19 -0.81865 -0.00015 0.00000 0.08443 0.08375 -0.73490 D20 0.77783 -0.00068 0.00000 0.02476 0.02148 0.79932 D21 2.80497 0.00025 0.00000 0.02394 0.02282 2.82779 D22 2.46879 0.00089 0.00000 0.11301 0.11233 2.58112 D23 -2.21791 0.00036 0.00000 0.05334 0.05006 -2.16784 D24 -0.19078 0.00129 0.00000 0.05251 0.05140 -0.13938 D25 -0.04974 -0.00007 0.00000 0.01253 0.01230 -0.03744 D26 3.09400 0.00011 0.00000 0.01914 0.01875 3.11276 D27 3.12769 -0.00035 0.00000 -0.00490 -0.00454 3.12314 D28 -0.01176 -0.00017 0.00000 0.00171 0.00191 -0.00985 D29 -0.01329 0.00000 0.00000 -0.00024 -0.00055 -0.01384 D30 3.13369 0.00007 0.00000 0.00003 0.00009 3.13378 D31 3.12625 -0.00017 0.00000 -0.00659 -0.00687 3.11939 D32 -0.00995 -0.00011 0.00000 -0.00633 -0.00623 -0.01619 D33 0.03590 0.00017 0.00000 -0.00837 -0.00814 0.02776 D34 -3.12838 0.00008 0.00000 -0.00518 -0.00451 -3.13289 D35 -3.11133 0.00010 0.00000 -0.00855 -0.00869 -3.12002 D36 0.00757 0.00001 0.00000 -0.00535 -0.00506 0.00251 D37 0.74226 0.00024 0.00000 0.09054 0.08991 0.83217 D38 -1.21579 0.00035 0.00000 0.07647 0.07690 -1.13889 D39 2.49986 0.00064 0.00000 0.10049 0.10015 2.60001 D40 -1.55383 0.00229 0.00000 0.15371 0.15237 -1.40146 D41 2.77130 0.00240 0.00000 0.13963 0.13936 2.91066 D42 0.20376 0.00269 0.00000 0.16366 0.16262 0.36638 D43 2.91188 0.00099 0.00000 0.09636 0.09575 3.00763 D44 0.95383 0.00110 0.00000 0.08228 0.08274 1.03657 D45 -1.61371 0.00140 0.00000 0.10631 0.10599 -1.50771 D46 -0.76754 -0.00106 0.00000 -0.08525 -0.08629 -0.85383 D47 1.42514 -0.00196 0.00000 -0.15671 -0.15803 1.26711 D48 -2.39372 -0.00182 0.00000 -0.13073 -0.13090 -2.52462 D49 1.39405 -0.00065 0.00000 -0.07938 -0.07920 1.31485 D50 -2.69645 -0.00156 0.00000 -0.15084 -0.15094 -2.84739 D51 -0.23213 -0.00141 0.00000 -0.12486 -0.12381 -0.35594 D52 -2.92949 -0.00076 0.00000 -0.08694 -0.08756 -3.01705 D53 -0.73681 -0.00167 0.00000 -0.15840 -0.15930 -0.89610 D54 1.72752 -0.00152 0.00000 -0.13242 -0.13217 1.59535 Item Value Threshold Converged? Maximum Force 0.012430 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.497974 0.001800 NO RMS Displacement 0.098412 0.001200 NO Predicted change in Energy=-5.644882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837293 0.764057 -0.362736 2 6 0 -0.808461 -0.698875 -0.430232 3 6 0 -1.966295 -1.429032 0.033562 4 6 0 -3.101600 -0.778456 0.447870 5 6 0 -3.149950 0.656826 0.473461 6 6 0 -2.057472 1.397353 0.099883 7 6 0 0.303591 1.514313 -0.566888 8 6 0 0.375214 -1.342341 -0.737124 9 1 0 -1.915815 -2.517318 0.027500 10 1 0 -3.981569 -1.332208 0.771551 11 1 0 -4.070479 1.137748 0.801165 12 1 0 -2.085295 2.485954 0.124840 13 1 0 1.115032 1.302508 -1.254726 14 1 0 1.070574 -1.014959 -1.507645 15 16 0 1.603247 -0.060948 0.711613 16 8 0 1.432624 -0.308055 2.103798 17 8 0 2.855600 0.086709 0.032260 18 1 0 0.495253 -2.396508 -0.511235 19 1 0 0.328378 2.556537 -0.258852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464772 0.000000 3 C 2.498266 1.445273 0.000000 4 C 2.857187 2.456804 1.372523 0.000000 5 C 2.461525 2.852571 2.438310 1.436324 0.000000 6 C 1.450489 2.497043 2.828632 2.438327 1.371658 7 C 1.380644 2.480632 3.765129 4.228693 3.707364 8 C 2.459116 1.381781 2.466604 3.716237 4.229535 9 H 3.476048 2.177725 1.089473 2.146262 3.434700 10 H 3.945555 3.451667 2.148332 1.088924 2.176397 11 H 3.456560 3.940848 3.406635 2.176093 1.089059 12 H 2.181782 3.475852 3.917857 3.434180 2.144932 13 H 2.212950 2.895713 4.314577 5.000923 4.646892 14 H 2.848801 2.188950 3.430648 4.613785 4.953026 15 S 2.791253 2.743555 3.882401 4.766547 4.812982 16 O 3.519337 3.405364 4.134623 4.850007 4.958727 17 O 3.775219 3.775763 5.054517 6.034027 6.048663 18 H 3.433205 2.142005 2.700376 4.058981 4.855922 19 H 2.140693 3.452460 4.608230 4.835947 4.030378 6 7 8 9 10 6 C 0.000000 7 C 2.456192 0.000000 8 C 3.758253 2.862618 0.000000 9 H 3.917901 4.640378 2.685896 0.000000 10 H 3.406433 5.315702 4.610614 2.495082 0.000000 11 H 2.147414 4.598462 5.318022 4.312846 2.471733 12 H 1.089243 2.670084 4.631731 5.007087 4.311896 13 H 3.450905 1.084629 2.794722 5.041945 6.084642 14 H 4.264747 2.805442 1.088305 3.678624 5.551534 15 S 3.987696 2.409381 2.291041 4.345752 5.727989 16 O 4.370911 3.424661 3.202920 4.517067 5.668973 17 O 5.085336 2.984926 2.964194 5.435750 7.021877 18 H 4.613377 3.915910 1.084759 2.473475 4.777050 19 H 2.676692 1.087075 3.928382 5.555394 5.895736 11 12 13 14 15 11 H 0.000000 12 H 2.493197 0.000000 13 H 5.580624 3.680467 0.000000 14 H 6.032841 4.988076 2.331651 0.000000 15 S 5.799660 4.520659 2.442101 2.473658 0.000000 16 O 5.837066 4.909024 3.738243 3.697744 1.424202 17 O 7.047444 5.493395 2.482756 2.602172 1.432379 18 H 5.921086 5.558979 3.823562 1.797917 2.859694 19 H 4.741998 2.444999 1.784146 3.855635 3.068928 16 17 18 19 16 O 0.000000 17 O 2.544006 0.000000 18 H 3.475442 3.468861 0.000000 19 H 3.873933 3.545652 4.962277 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 -0.695623 0.823666 -0.482092 2 6 0 -0.657027 -0.627956 -0.674081 3 6 0 -1.773764 -1.411954 -0.197573 4 6 0 -2.884926 -0.815708 0.344300 5 6 0 -2.945545 0.611550 0.493595 6 6 0 -1.888040 1.397365 0.111990 7 6 0 0.421491 1.605825 -0.697635 8 6 0 0.509557 -1.225310 -1.111764 9 1 0 -1.713114 -2.495053 -0.298425 10 1 0 -3.735612 -1.407987 0.677908 11 1 0 -3.846595 1.049272 0.920864 12 1 0 -1.924815 2.479554 0.230152 13 1 0 1.186807 1.464538 -1.453115 14 1 0 1.148193 -0.824255 -1.896435 15 16 0 1.819722 -0.050114 0.354951 16 8 0 1.745687 -0.414812 1.729675 17 8 0 3.021965 0.172870 -0.391106 18 1 0 0.654891 -2.292639 -0.983742 19 1 0 0.456725 2.619060 -0.305406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067871 0.6861816 0.6348712 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 336.4657567948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 0.039101 0.008867 0.011700 Ang= 4.79 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) = 0.663540087282E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003676068 -0.003531358 -0.005072412 2 6 0.002958838 0.009806587 -0.001800623 3 6 -0.014851812 0.005904190 0.006080028 4 6 0.012922128 -0.009859432 -0.004184546 5 6 0.011990085 0.010896451 -0.004126102 6 6 -0.013665478 -0.008009402 0.006013365 7 6 -0.002261592 -0.004743231 0.005395896 8 6 0.002091394 0.001299482 0.004671267 9 1 -0.000283002 0.000170254 -0.000344125 10 1 0.000139106 -0.000076770 -0.000221692 11 1 0.000147664 0.000053773 -0.000173426 12 1 -0.000038501 -0.000217489 0.000025347 13 1 -0.002676661 -0.001785206 -0.001625132 14 1 -0.000921525 0.001215266 0.000458200 15 16 0.003862367 0.001057107 -0.005332618 16 8 -0.004068501 0.000353191 -0.000130433 17 8 0.000071245 -0.000600882 0.001086200 18 1 0.000289261 -0.000976802 -0.000992288 19 1 0.000618913 -0.000955729 0.000273092 ------------------------------------------------------------------- Cartesian Forces: Max 0.014851812 RMS 0.005073514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015422458 RMS 0.002455633 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05002 -0.00091 0.00354 0.01125 0.01168 Eigenvalues --- 0.01265 0.01426 0.01786 0.01969 0.02130 Eigenvalues --- 0.02193 0.02522 0.02736 0.02738 0.03017 Eigenvalues --- 0.03087 0.03557 0.03952 0.04318 0.05476 Eigenvalues --- 0.06215 0.06505 0.07120 0.08152 0.09603 Eigenvalues --- 0.10705 0.10862 0.10969 0.11060 0.13209 Eigenvalues --- 0.14665 0.15350 0.15545 0.24040 0.24105 Eigenvalues --- 0.24938 0.25431 0.26027 0.26428 0.26784 Eigenvalues --- 0.27821 0.28103 0.32810 0.36076 0.44704 Eigenvalues --- 0.45929 0.48003 0.51451 0.53657 0.54232 Eigenvalues --- 0.69474 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.66650 0.47458 -0.24871 -0.24653 -0.16810 D22 D19 A22 D23 D20 1 0.16576 0.16420 -0.14758 0.10431 0.10275 RFO step: Lambda0=1.154426979D-04 Lambda=-7.32111798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.10805730 RMS(Int)= 0.00683657 Iteration 2 RMS(Cart)= 0.00754334 RMS(Int)= 0.00113091 Iteration 3 RMS(Cart)= 0.00003693 RMS(Int)= 0.00113038 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76802 -0.00789 0.00000 -0.03990 -0.04038 2.72763 R2 2.74103 0.00175 0.00000 0.02751 0.02725 2.76828 R3 2.60904 -0.00510 0.00000 -0.01682 -0.01789 2.59115 R4 2.73117 0.00266 0.00000 0.03463 0.03455 2.76572 R5 2.61119 0.00009 0.00000 0.00472 0.00563 2.61681 R6 2.59369 -0.01542 0.00000 -0.06065 -0.06037 2.53333 R7 2.05881 -0.00018 0.00000 0.00155 0.00155 2.06036 R8 2.71426 0.00286 0.00000 0.03674 0.03710 2.75136 R9 2.05777 -0.00014 0.00000 0.00197 0.00197 2.05974 R10 2.59206 -0.01527 0.00000 -0.06050 -0.06042 2.53164 R11 2.05802 -0.00015 0.00000 0.00187 0.00187 2.05989 R12 2.05837 -0.00022 0.00000 0.00169 0.00169 2.06006 R13 2.04965 -0.00062 0.00000 0.00624 0.00624 2.05589 R14 4.55307 -0.00275 0.00000 -0.10190 -0.10113 4.45194 R15 2.05427 -0.00082 0.00000 -0.00487 -0.00487 2.04940 R16 2.05660 -0.00055 0.00000 -0.00394 -0.00394 2.05266 R17 4.32944 -0.00341 0.00000 0.10757 0.10696 4.43640 R18 2.04990 0.00077 0.00000 -0.00447 -0.00447 2.04542 R19 2.69135 0.00030 0.00000 0.00160 0.00160 2.69296 R20 2.70680 -0.00051 0.00000 -0.00437 -0.00437 2.70244 A1 2.05705 -0.00081 0.00000 0.00434 0.00515 2.06220 A2 2.11724 -0.00053 0.00000 -0.03223 -0.03504 2.08219 A3 2.10022 0.00127 0.00000 0.02531 0.02706 2.12728 A4 2.06464 -0.00092 0.00000 -0.00435 -0.00499 2.05965 A5 2.08540 0.00119 0.00000 0.00241 0.00119 2.08659 A6 2.12031 -0.00032 0.00000 -0.00217 -0.00060 2.11971 A7 2.11772 0.00019 0.00000 -0.00043 -0.00073 2.11699 A8 2.05528 0.00004 0.00000 -0.01510 -0.01497 2.04031 A9 2.11004 -0.00023 0.00000 0.01566 0.01580 2.12584 A10 2.10236 0.00059 0.00000 0.00317 0.00333 2.10569 A11 2.11428 -0.00047 0.00000 0.01394 0.01386 2.12814 A12 2.06652 -0.00012 0.00000 -0.01712 -0.01720 2.04932 A13 2.10345 0.00062 0.00000 0.00213 0.00208 2.10553 A14 2.06586 -0.00017 0.00000 -0.01646 -0.01644 2.04942 A15 2.11386 -0.00045 0.00000 0.01435 0.01437 2.12823 A16 2.11900 0.00035 0.00000 -0.00277 -0.00339 2.11560 A17 2.05460 -0.00012 0.00000 -0.01387 -0.01357 2.04103 A18 2.10944 -0.00023 0.00000 0.01658 0.01690 2.12635 A19 2.22165 -0.00089 0.00000 -0.03366 -0.03604 2.18561 A20 1.58279 0.00177 0.00000 -0.00883 -0.01165 1.57114 A21 2.09201 -0.00031 0.00000 0.02107 0.02131 2.11332 A22 1.37483 -0.00006 0.00000 0.09025 0.09419 1.46902 A23 1.92822 0.00093 0.00000 0.00298 0.00483 1.93305 A24 2.05349 -0.00137 0.00000 -0.06488 -0.06419 1.98930 A25 2.17062 -0.00083 0.00000 -0.02151 -0.02378 2.14684 A26 1.62910 0.00034 0.00000 -0.05656 -0.05671 1.57239 A27 2.09565 0.00037 0.00000 0.03132 0.03155 2.12721 A28 1.50773 -0.00045 0.00000 -0.03234 -0.03439 1.47334 A29 1.94880 0.00029 0.00000 0.01030 0.01071 1.95951 A30 1.93108 0.00034 0.00000 0.03584 0.03716 1.96824 A31 1.30880 -0.00149 0.00000 -0.03186 -0.03483 1.27397 A32 2.17429 -0.00228 0.00000 -0.11719 -0.11625 2.05804 A33 1.72395 0.00217 0.00000 0.10304 0.10367 1.82762 A34 2.04527 -0.00023 0.00000 0.00368 -0.00137 2.04390 A35 1.79917 0.00053 0.00000 0.03334 0.03483 1.83400 A36 2.19722 0.00064 0.00000 0.00604 0.00669 2.20391 D1 -0.05680 0.00060 0.00000 0.03876 0.03800 -0.01880 D2 -3.02951 0.00093 0.00000 0.06578 0.06459 -2.96492 D3 2.94401 0.00010 0.00000 0.02011 0.01944 2.96345 D4 -0.02870 0.00043 0.00000 0.04714 0.04603 0.01733 D5 0.00840 -0.00048 0.00000 -0.02132 -0.02111 -0.01271 D6 -3.11471 -0.00029 0.00000 -0.01794 -0.01815 -3.13286 D7 -2.99385 0.00017 0.00000 0.00196 0.00323 -2.99061 D8 0.16623 0.00035 0.00000 0.00533 0.00619 0.17242 D9 0.61845 0.00143 0.00000 0.00177 0.00071 0.61916 D10 -0.71448 -0.00003 0.00000 -0.11164 -0.11270 -0.82718 D11 -2.85829 0.00054 0.00000 -0.03478 -0.03437 -2.89265 D12 -2.66737 0.00075 0.00000 -0.01916 -0.02058 -2.68794 D13 2.28289 -0.00071 0.00000 -0.13257 -0.13399 2.14890 D14 0.13908 -0.00014 0.00000 -0.05571 -0.05565 0.08343 D15 0.07232 -0.00030 0.00000 -0.03458 -0.03403 0.03829 D16 -3.08768 -0.00032 0.00000 -0.02622 -0.02613 -3.11381 D17 3.04149 -0.00049 0.00000 -0.06171 -0.06098 2.98051 D18 -0.11851 -0.00051 0.00000 -0.05335 -0.05308 -0.17159 D19 -0.73490 0.00002 0.00000 0.08971 0.08880 -0.64610 D20 0.79932 -0.00032 0.00000 0.01121 0.01013 0.80945 D21 2.82779 0.00045 0.00000 0.02733 0.02687 2.85465 D22 2.58112 0.00041 0.00000 0.11782 0.11675 2.69788 D23 -2.16784 0.00007 0.00000 0.03932 0.03808 -2.12976 D24 -0.13938 0.00084 0.00000 0.05544 0.05482 -0.08455 D25 -0.03744 -0.00004 0.00000 0.01153 0.01145 -0.02599 D26 3.11276 -0.00006 0.00000 0.01303 0.01280 3.12556 D27 3.12314 -0.00002 0.00000 0.00323 0.00348 3.12663 D28 -0.00985 -0.00004 0.00000 0.00473 0.00484 -0.00501 D29 -0.01384 0.00009 0.00000 0.00725 0.00688 -0.00696 D30 3.13378 0.00005 0.00000 0.00478 0.00469 3.13847 D31 3.11939 0.00012 0.00000 0.00594 0.00573 3.12512 D32 -0.01619 0.00007 0.00000 0.00347 0.00354 -0.01264 D33 0.02776 0.00020 0.00000 -0.00150 -0.00143 0.02633 D34 -3.13289 0.00002 0.00000 -0.00531 -0.00487 -3.13776 D35 -3.12002 0.00025 0.00000 0.00093 0.00074 -3.11928 D36 0.00251 0.00007 0.00000 -0.00288 -0.00270 -0.00018 D37 0.83217 -0.00011 0.00000 0.08613 0.08670 0.91887 D38 -1.13889 0.00111 0.00000 0.10195 0.10022 -1.03868 D39 2.60001 -0.00024 0.00000 0.09251 0.09201 2.69201 D40 -1.40146 0.00123 0.00000 0.13124 0.13109 -1.27037 D41 2.91066 0.00245 0.00000 0.14706 0.14460 3.05526 D42 0.36638 0.00109 0.00000 0.13762 0.13639 0.50277 D43 3.00763 0.00014 0.00000 0.08107 0.08273 3.09036 D44 1.03657 0.00137 0.00000 0.09689 0.09625 1.13281 D45 -1.50771 0.00001 0.00000 0.08745 0.08804 -1.41968 D46 -0.85383 0.00196 0.00000 -0.05135 -0.05189 -0.90572 D47 1.26711 -0.00125 0.00000 -0.19705 -0.19765 1.06946 D48 -2.52462 0.00011 0.00000 -0.14534 -0.14579 -2.67041 D49 1.31485 0.00110 0.00000 -0.07173 -0.07081 1.24403 D50 -2.84739 -0.00211 0.00000 -0.21743 -0.21657 -3.06397 D51 -0.35594 -0.00075 0.00000 -0.16572 -0.16472 -0.52066 D52 -3.01705 0.00127 0.00000 -0.07002 -0.07019 -3.08724 D53 -0.89610 -0.00194 0.00000 -0.21573 -0.21595 -1.11206 D54 1.59535 -0.00058 0.00000 -0.16402 -0.16410 1.43125 Item Value Threshold Converged? Maximum Force 0.015422 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.601371 0.001800 NO RMS Displacement 0.110048 0.001200 NO Predicted change in Energy=-5.176672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832942 0.747623 -0.398279 2 6 0 -0.808442 -0.692666 -0.489798 3 6 0 -1.973871 -1.432205 -0.003119 4 6 0 -3.053302 -0.795748 0.473225 5 6 0 -3.084061 0.657857 0.550022 6 6 0 -2.031052 1.384916 0.153396 7 6 0 0.315047 1.455386 -0.645915 8 6 0 0.376034 -1.336950 -0.805188 9 1 0 -1.925197 -2.520117 -0.056222 10 1 0 -3.932559 -1.335620 0.824605 11 1 0 -3.989270 1.120780 0.943093 12 1 0 -2.031724 2.473798 0.205648 13 1 0 1.068623 1.190398 -1.384492 14 1 0 1.095994 -0.938060 -1.514001 15 16 0 1.519487 -0.006512 0.754900 16 8 0 1.114392 -0.110057 2.117231 17 8 0 2.865056 0.056605 0.274739 18 1 0 0.513816 -2.396628 -0.632934 19 1 0 0.399256 2.500507 -0.368846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443401 0.000000 3 C 2.491891 1.463557 0.000000 4 C 2.841040 2.444879 1.340579 0.000000 5 C 2.444355 2.843163 2.430400 1.455956 0.000000 6 C 1.464908 2.494959 2.822045 2.429522 1.339685 7 C 1.371179 2.429141 3.740390 4.203076 3.690563 8 C 2.443899 1.384759 2.484842 3.699673 4.217595 9 H 3.462390 2.185110 1.090294 2.127530 3.436570 10 H 3.929755 3.449804 2.128594 1.089965 2.183871 11 H 3.449773 3.931847 3.387459 2.184007 1.090048 12 H 2.186662 3.465048 3.912006 3.435862 2.126887 13 H 2.187376 2.805313 4.247706 4.938233 4.612020 14 H 2.794128 2.176255 3.457024 4.602822 4.927474 15 S 2.726254 2.727515 3.848473 4.648939 4.655751 16 O 3.294771 3.291402 3.972572 4.532394 4.546740 17 O 3.821733 3.826292 5.070402 5.982713 5.985756 18 H 3.428576 2.161560 2.741417 4.063340 4.865592 19 H 2.142844 3.416067 4.607788 4.847116 4.046378 6 7 8 9 10 6 C 0.000000 7 C 2.479525 0.000000 8 C 3.757858 2.797540 0.000000 9 H 3.912087 4.601201 2.693788 0.000000 10 H 3.386379 5.290964 4.606538 2.491664 0.000000 11 H 2.127911 4.600440 5.305921 4.302924 2.459910 12 H 1.090136 2.696231 4.619620 5.001911 4.302087 13 H 3.465677 1.087930 2.683796 4.949260 6.022681 14 H 4.237315 2.663087 1.086219 3.708856 5.559988 15 S 3.860597 2.355866 2.347642 4.340734 5.612147 16 O 3.998176 3.274834 3.254377 4.446503 5.352065 17 O 5.074545 3.050694 3.050159 5.449362 6.960475 18 H 4.625445 3.857161 1.082392 2.509308 4.797958 19 H 2.724642 1.084498 3.862255 5.541433 5.908030 11 12 13 14 15 11 H 0.000000 12 H 2.491279 0.000000 13 H 5.568193 3.713194 0.000000 14 H 6.011325 4.937670 2.132569 0.000000 15 S 5.626065 4.366317 2.492564 2.488983 0.000000 16 O 5.379677 4.497611 3.735685 3.724483 1.425051 17 O 6.968568 5.461323 2.695497 2.705278 1.430067 18 H 5.927377 5.559141 3.706670 1.800731 2.941107 19 H 4.783721 2.498083 1.787729 3.690605 2.966963 16 17 18 19 16 O 0.000000 17 O 2.547033 0.000000 18 H 3.626639 3.517180 0.000000 19 H 3.675193 3.530868 4.905589 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 -0.649299 0.734276 -0.639072 2 6 0 -0.647323 -0.708775 -0.670835 3 6 0 -1.784914 -1.410916 -0.075113 4 6 0 -2.821949 -0.740032 0.446062 5 6 0 -2.831028 0.715797 0.463011 6 6 0 -1.799557 1.410802 -0.034776 7 6 0 0.486913 1.414856 -0.993985 8 6 0 0.505443 -1.382269 -1.038383 9 1 0 -1.752227 -2.500674 -0.085182 10 1 0 -3.681082 -1.252365 0.878993 11 1 0 -3.701918 1.207393 0.896704 12 1 0 -1.784404 2.500816 -0.028859 13 1 0 1.185091 1.108781 -1.770166 14 1 0 1.179591 -1.023394 -1.810785 15 16 0 1.767978 -0.004396 0.382495 16 8 0 1.456029 -0.045485 1.772376 17 8 0 3.078114 0.019705 -0.190266 18 1 0 0.642778 -2.435709 -0.831076 19 1 0 0.601652 2.469300 -0.767887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9840673 0.7095992 0.6670833 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 338.3095503970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997378 0.071008 0.011514 0.007852 Ang= 8.30 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) = 0.542576195824E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007321893 0.007150229 -0.001437881 2 6 0.002447419 -0.015901404 -0.000100457 3 6 0.016050901 -0.006726109 -0.007215798 4 6 -0.013371009 0.010267684 0.006348859 5 6 -0.013752617 -0.011948043 0.004945577 6 6 0.016430161 0.008105472 -0.006719548 7 6 0.004438284 0.005551898 0.002298919 8 6 -0.006545419 0.004971494 0.004737006 9 1 0.000185819 -0.000218070 -0.000393672 10 1 -0.000385897 0.000142987 0.000008148 11 1 -0.000322593 -0.000199377 0.000206599 12 1 0.000512912 0.000248472 0.000052355 13 1 -0.001104949 -0.000880086 0.000393352 14 1 0.000577567 -0.000877646 -0.000380167 15 16 0.007288675 -0.000040242 -0.002554835 16 8 -0.003089448 0.000075228 -0.000485726 17 8 -0.001173080 -0.000005485 -0.000194176 18 1 -0.000945860 -0.000025924 -0.000159534 19 1 0.000081027 0.000308921 0.000650980 ------------------------------------------------------------------- Cartesian Forces: Max 0.016430161 RMS 0.005930428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017813336 RMS 0.002826777 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04990 0.00002 0.00406 0.01125 0.01168 Eigenvalues --- 0.01265 0.01427 0.01790 0.01929 0.02120 Eigenvalues --- 0.02194 0.02528 0.02732 0.02737 0.03016 Eigenvalues --- 0.03080 0.03573 0.03887 0.04322 0.05501 Eigenvalues --- 0.06226 0.06421 0.07056 0.08172 0.09800 Eigenvalues --- 0.10579 0.10805 0.10969 0.10991 0.13357 Eigenvalues --- 0.14590 0.15347 0.15522 0.24042 0.24101 Eigenvalues --- 0.24876 0.25430 0.26247 0.26421 0.27461 Eigenvalues --- 0.28100 0.28319 0.32796 0.36121 0.44705 Eigenvalues --- 0.45996 0.48004 0.51440 0.53649 0.54223 Eigenvalues --- 0.70092 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.67042 0.47192 -0.24732 -0.24633 -0.16544 D22 D19 A22 D23 D20 1 0.16492 0.16416 -0.15383 0.10748 0.10672 RFO step: Lambda0=4.120187164D-05 Lambda=-4.52363159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05525089 RMS(Int)= 0.00330749 Iteration 2 RMS(Cart)= 0.00306204 RMS(Int)= 0.00083178 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00083173 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72763 0.00993 0.00000 0.05782 0.05754 2.78517 R2 2.76828 -0.00325 0.00000 -0.03953 -0.03954 2.72874 R3 2.59115 0.00494 0.00000 0.02469 0.02426 2.61541 R4 2.76572 -0.00289 0.00000 -0.03369 -0.03373 2.73200 R5 2.61681 -0.00669 0.00000 -0.04120 -0.04100 2.57582 R6 2.53333 0.01686 0.00000 0.05830 0.05832 2.59164 R7 2.06036 0.00025 0.00000 -0.00202 -0.00202 2.05833 R8 2.75136 -0.00273 0.00000 -0.03760 -0.03755 2.71381 R9 2.05974 0.00024 0.00000 -0.00135 -0.00135 2.05839 R10 2.53164 0.01781 0.00000 0.06222 0.06226 2.59390 R11 2.05989 0.00026 0.00000 -0.00172 -0.00172 2.05817 R12 2.06006 0.00025 0.00000 -0.00171 -0.00171 2.05835 R13 2.05589 -0.00082 0.00000 -0.00019 -0.00019 2.05569 R14 4.45194 0.00031 0.00000 -0.02203 -0.02183 4.43011 R15 2.04940 0.00047 0.00000 -0.00417 -0.00417 2.04523 R16 2.05266 0.00031 0.00000 0.00519 0.00519 2.05785 R17 4.43640 0.00041 0.00000 0.09143 0.09152 4.52792 R18 2.04542 -0.00012 0.00000 -0.00254 -0.00254 2.04289 R19 2.69296 0.00041 0.00000 0.00020 0.00020 2.69316 R20 2.70244 -0.00104 0.00000 -0.00944 -0.00944 2.69299 A1 2.06220 0.00076 0.00000 -0.00092 -0.00107 2.06113 A2 2.08219 -0.00056 0.00000 -0.00687 -0.00811 2.07409 A3 2.12728 -0.00032 0.00000 -0.00075 -0.00094 2.12635 A4 2.05965 0.00111 0.00000 0.00063 0.00055 2.06020 A5 2.08659 -0.00030 0.00000 -0.01424 -0.01444 2.07215 A6 2.11971 -0.00086 0.00000 0.01527 0.01557 2.13528 A7 2.11699 -0.00016 0.00000 0.00048 0.00034 2.11732 A8 2.04031 -0.00024 0.00000 0.01136 0.01143 2.05174 A9 2.12584 0.00040 0.00000 -0.01188 -0.01181 2.11403 A10 2.10569 -0.00078 0.00000 -0.00054 -0.00059 2.10510 A11 2.12814 0.00069 0.00000 -0.01238 -0.01236 2.11578 A12 2.04932 0.00008 0.00000 0.01296 0.01298 2.06230 A13 2.10553 -0.00076 0.00000 -0.00035 -0.00037 2.10516 A14 2.04942 0.00003 0.00000 0.01301 0.01301 2.06243 A15 2.12823 0.00073 0.00000 -0.01268 -0.01267 2.11556 A16 2.11560 -0.00018 0.00000 0.00142 0.00135 2.11695 A17 2.04103 -0.00038 0.00000 0.01112 0.01115 2.05218 A18 2.12635 0.00057 0.00000 -0.01244 -0.01241 2.11394 A19 2.18561 -0.00152 0.00000 -0.05807 -0.05895 2.12666 A20 1.57114 0.00008 0.00000 0.02188 0.02277 1.59391 A21 2.11332 0.00088 0.00000 0.02129 0.02172 2.13504 A22 1.46902 -0.00124 0.00000 0.02346 0.02546 1.49447 A23 1.93305 0.00065 0.00000 0.02960 0.02989 1.96294 A24 1.98930 0.00065 0.00000 -0.04368 -0.04435 1.94495 A25 2.14684 0.00124 0.00000 -0.00991 -0.01025 2.13659 A26 1.57239 0.00247 0.00000 0.00709 0.00732 1.57971 A27 2.12721 -0.00179 0.00000 0.02724 0.02640 2.15360 A28 1.47334 -0.00171 0.00000 -0.06146 -0.06144 1.41190 A29 1.95951 0.00017 0.00000 -0.01270 -0.01185 1.94766 A30 1.96824 0.00055 0.00000 0.03320 0.03188 2.00012 A31 1.27397 0.00186 0.00000 -0.01124 -0.01213 1.26184 A32 2.05804 -0.00197 0.00000 -0.13069 -0.13227 1.92577 A33 1.82762 0.00009 0.00000 0.10257 0.10233 1.92995 A34 2.04390 -0.00279 0.00000 -0.04295 -0.04765 1.99625 A35 1.83400 0.00096 0.00000 0.03852 0.03811 1.87210 A36 2.20391 0.00183 0.00000 0.03178 0.03438 2.23829 D1 -0.01880 0.00018 0.00000 0.03566 0.03564 0.01684 D2 -2.96492 0.00055 0.00000 0.02457 0.02428 -2.94064 D3 2.96345 -0.00072 0.00000 -0.02308 -0.02276 2.94069 D4 0.01733 -0.00035 0.00000 -0.03418 -0.03412 -0.01679 D5 -0.01271 -0.00031 0.00000 -0.02252 -0.02229 -0.03500 D6 -3.13286 -0.00045 0.00000 -0.02741 -0.02728 3.12305 D7 -2.99061 0.00063 0.00000 0.03841 0.03864 -2.95197 D8 0.17242 0.00049 0.00000 0.03353 0.03366 0.20608 D9 0.61916 0.00082 0.00000 0.05533 0.05437 0.67352 D10 -0.82718 0.00214 0.00000 0.00586 0.00541 -0.82177 D11 -2.89265 0.00101 0.00000 0.03689 0.03636 -2.85629 D12 -2.68794 -0.00001 0.00000 -0.00573 -0.00635 -2.69430 D13 2.14890 0.00132 0.00000 -0.05520 -0.05531 2.09359 D14 0.08343 0.00018 0.00000 -0.02417 -0.02436 0.05907 D15 0.03829 0.00002 0.00000 -0.03174 -0.03163 0.00666 D16 -3.11381 -0.00009 0.00000 -0.03563 -0.03561 3.13376 D17 2.98051 -0.00028 0.00000 -0.02393 -0.02345 2.95707 D18 -0.17159 -0.00040 0.00000 -0.02782 -0.02743 -0.19901 D19 -0.64610 -0.00122 0.00000 0.07715 0.07715 -0.56895 D20 0.80945 -0.00174 0.00000 0.00909 0.00959 0.81904 D21 2.85465 0.00009 0.00000 0.06333 0.06394 2.91859 D22 2.69788 -0.00107 0.00000 0.06750 0.06720 2.76508 D23 -2.12976 -0.00159 0.00000 -0.00056 -0.00035 -2.13011 D24 -0.08455 0.00024 0.00000 0.05368 0.05399 -0.03056 D25 -0.02599 -0.00011 0.00000 0.01243 0.01261 -0.01338 D26 3.12556 -0.00010 0.00000 0.00759 0.00772 3.13328 D27 3.12663 0.00001 0.00000 0.01636 0.01659 -3.13997 D28 -0.00501 0.00002 0.00000 0.01152 0.01170 0.00669 D29 -0.00696 0.00003 0.00000 0.00232 0.00234 -0.00462 D30 3.13847 0.00017 0.00000 0.00735 0.00742 -3.13729 D31 3.12512 0.00002 0.00000 0.00680 0.00694 3.13206 D32 -0.01264 0.00016 0.00000 0.01184 0.01202 -0.00062 D33 0.02633 0.00017 0.00000 0.00292 0.00299 0.02932 D34 -3.13776 0.00030 0.00000 0.00834 0.00845 -3.12931 D35 -3.11928 0.00003 0.00000 -0.00229 -0.00218 -3.12146 D36 -0.00018 0.00015 0.00000 0.00314 0.00327 0.00309 D37 0.91887 -0.00254 0.00000 -0.01017 -0.00923 0.90964 D38 -1.03868 -0.00042 0.00000 0.02875 0.02662 -1.01206 D39 2.69201 -0.00115 0.00000 0.00208 0.00298 2.69500 D40 -1.27037 -0.00109 0.00000 0.05279 0.05345 -1.21692 D41 3.05526 0.00103 0.00000 0.09171 0.08930 -3.13862 D42 0.50277 0.00030 0.00000 0.06503 0.06567 0.56844 D43 3.09036 -0.00130 0.00000 0.01250 0.01342 3.10378 D44 1.13281 0.00082 0.00000 0.05142 0.04927 1.18208 D45 -1.41968 0.00009 0.00000 0.02474 0.02563 -1.39404 D46 -0.90572 -0.00027 0.00000 -0.01876 -0.01918 -0.92490 D47 1.06946 -0.00139 0.00000 -0.16623 -0.16477 0.90469 D48 -2.67041 -0.00051 0.00000 -0.11587 -0.11655 -2.78696 D49 1.24403 0.00080 0.00000 -0.02574 -0.02590 1.21813 D50 -3.06397 -0.00032 0.00000 -0.17322 -0.17149 3.04773 D51 -0.52066 0.00056 0.00000 -0.12286 -0.12327 -0.64393 D52 -3.08724 0.00032 0.00000 -0.06284 -0.06377 3.13217 D53 -1.11206 -0.00080 0.00000 -0.21031 -0.20936 -1.32142 D54 1.43125 0.00008 0.00000 -0.15995 -0.16114 1.27011 Item Value Threshold Converged? Maximum Force 0.017813 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.284634 0.001800 NO RMS Displacement 0.055723 0.001200 NO Predicted change in Energy=-2.900530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840728 0.750695 -0.427278 2 6 0 -0.814137 -0.720791 -0.506337 3 6 0 -1.964140 -1.448497 -0.018471 4 6 0 -3.054680 -0.795726 0.496751 5 6 0 -3.076593 0.637726 0.580862 6 6 0 -2.004287 1.379634 0.152084 7 6 0 0.329101 1.452906 -0.659452 8 6 0 0.358275 -1.338634 -0.825185 9 1 0 -1.939232 -2.535242 -0.087553 10 1 0 -3.923536 -1.345156 0.856868 11 1 0 -3.961226 1.114667 1.000590 12 1 0 -2.007538 2.466581 0.222545 13 1 0 1.037182 1.150575 -1.427947 14 1 0 1.091381 -0.890241 -1.494026 15 16 0 1.531928 0.024442 0.757761 16 8 0 0.963770 0.029812 2.064758 17 8 0 2.909869 0.002749 0.394946 18 1 0 0.520819 -2.401356 -0.711741 19 1 0 0.449054 2.489161 -0.371109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473848 0.000000 3 C 2.503122 1.445710 0.000000 4 C 2.854265 2.455979 1.371438 0.000000 5 C 2.455240 2.854169 2.439073 1.436084 0.000000 6 C 1.443986 2.502351 2.833553 2.440145 1.372632 7 C 1.384017 2.460771 3.753391 4.224112 3.715057 8 C 2.441563 1.363064 2.460989 3.700071 4.204912 9 H 3.481308 2.175650 1.089224 2.147453 3.436291 10 H 3.942756 3.452032 2.148518 1.089252 2.173778 11 H 3.450912 3.942576 3.405385 2.173771 1.089137 12 H 2.174392 3.480634 3.922729 3.437199 2.148483 13 H 2.165130 2.789043 4.213043 4.922995 4.606677 14 H 2.750212 2.152961 3.438768 4.600212 4.900189 15 S 2.749774 2.767189 3.872283 4.666666 4.652513 16 O 3.160084 3.214792 3.885601 4.391822 4.346958 17 O 3.911835 3.899236 5.102253 6.018618 6.022914 18 H 3.445308 2.156060 2.750197 4.101548 4.883464 19 H 2.165400 3.452206 4.631739 4.880555 4.094417 6 7 8 9 10 6 C 0.000000 7 C 2.471570 0.000000 8 C 3.731720 2.796607 0.000000 9 H 3.922743 4.623605 2.693420 0.000000 10 H 3.406569 5.311619 4.600354 2.499140 0.000000 11 H 2.149367 4.612705 5.292469 4.312117 2.464306 12 H 1.089233 2.695428 4.601572 5.011892 4.313091 13 H 3.435040 1.087827 2.649603 4.923510 6.004813 14 H 4.176742 2.601523 1.088967 3.724085 5.557252 15 S 3.835129 2.344312 2.396071 4.394939 5.625630 16 O 3.780173 3.138363 3.254388 4.431632 5.218745 17 O 5.109181 3.142463 3.130281 5.494359 6.980376 18 H 4.627984 3.859381 1.081049 2.541532 4.829947 19 H 2.742930 1.082292 3.855702 5.570363 5.943859 11 12 13 14 15 11 H 0.000000 12 H 2.499985 0.000000 13 H 5.557262 3.704904 0.000000 14 H 5.980937 4.880386 2.042605 0.000000 15 S 5.605560 4.333396 2.508040 2.470074 0.000000 16 O 5.154120 4.261486 3.668853 3.678005 1.425158 17 O 6.986781 5.502825 2.854365 2.769936 1.425070 18 H 5.948380 5.564376 3.660026 1.794708 3.011024 19 H 4.818855 2.527405 1.804054 3.618547 2.919213 16 17 18 19 16 O 0.000000 17 O 2.564430 0.000000 18 H 3.716951 3.565394 0.000000 19 H 3.499539 3.581158 4.902890 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 -0.645276 0.679517 -0.728368 2 6 0 -0.656871 -0.790980 -0.629711 3 6 0 -1.787434 -1.419948 0.015502 4 6 0 -2.826069 -0.677524 0.516387 5 6 0 -2.810317 0.755693 0.427054 6 6 0 -1.752969 1.408177 -0.156382 7 6 0 0.521674 1.313190 -1.118482 8 6 0 0.477403 -1.477715 -0.945562 9 1 0 -1.791459 -2.507403 0.077433 10 1 0 -3.680800 -1.153373 0.995419 11 1 0 -3.653897 1.305976 0.841519 12 1 0 -1.727244 2.495341 -0.218358 13 1 0 1.169606 0.899778 -1.888314 14 1 0 1.173729 -1.134975 -1.709439 15 16 0 1.784855 0.028902 0.381776 16 8 0 1.306055 0.207847 1.712116 17 8 0 3.134479 -0.077722 -0.063165 18 1 0 0.623468 -2.523645 -0.714559 19 1 0 0.683803 2.372402 -0.966368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852352 0.7130064 0.6682704 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 338.3879400431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998905 0.046314 0.005413 0.003742 Ang= 5.36 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) = 0.572769459245E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010237568 -0.003599870 0.000816373 2 6 -0.004830943 0.013713311 0.001414518 3 6 -0.017418253 0.004808399 0.007069363 4 6 0.012438604 -0.012071953 -0.006522875 5 6 0.012804452 0.013534842 -0.004461589 6 6 -0.017131672 -0.006634721 0.005855498 7 6 -0.006307451 -0.005281031 -0.001173159 8 6 0.010088919 -0.002799679 -0.005059033 9 1 -0.000245727 0.000087269 0.000320190 10 1 0.000280571 -0.000294895 -0.000242713 11 1 0.000331154 0.000356836 -0.000124249 12 1 -0.000470025 -0.000105850 0.000158467 13 1 0.001277689 0.001258284 0.000995425 14 1 0.000892532 -0.002452351 -0.000966418 15 16 -0.000110797 0.000213323 0.000770210 16 8 0.000488962 -0.000498043 -0.000016555 17 8 -0.000141142 0.000548810 -0.000697334 18 1 -0.000945237 -0.000397992 0.001718066 19 1 -0.001239204 -0.000384690 0.000145815 ------------------------------------------------------------------- Cartesian Forces: Max 0.017418253 RMS 0.005945584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016416980 RMS 0.002760043 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05026 0.00020 0.00407 0.01125 0.01168 Eigenvalues --- 0.01265 0.01432 0.01785 0.01916 0.02145 Eigenvalues --- 0.02224 0.02526 0.02735 0.02738 0.03017 Eigenvalues --- 0.03086 0.03530 0.03866 0.04324 0.05572 Eigenvalues --- 0.06279 0.06415 0.07050 0.08193 0.09903 Eigenvalues --- 0.10553 0.10796 0.10968 0.10984 0.13436 Eigenvalues --- 0.14521 0.15341 0.15509 0.24044 0.24102 Eigenvalues --- 0.24876 0.25434 0.26290 0.26415 0.27602 Eigenvalues --- 0.28101 0.29279 0.33896 0.36194 0.44706 Eigenvalues --- 0.46658 0.48005 0.51434 0.53636 0.54245 Eigenvalues --- 0.70585 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D19 1 0.66730 0.47804 -0.24469 -0.24012 0.17000 D22 A31 A22 D20 D23 1 0.16985 -0.16553 -0.15611 0.10825 0.10809 RFO step: Lambda0=2.033526192D-05 Lambda=-2.86002154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03974473 RMS(Int)= 0.00102624 Iteration 2 RMS(Cart)= 0.00103033 RMS(Int)= 0.00019469 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78517 -0.00601 0.00000 -0.02457 -0.02459 2.76058 R2 2.72874 0.00481 0.00000 0.02155 0.02154 2.75028 R3 2.61541 -0.00571 0.00000 -0.01300 -0.01317 2.60225 R4 2.73200 0.00533 0.00000 0.01800 0.01800 2.75000 R5 2.57582 0.01051 0.00000 0.02371 0.02386 2.59968 R6 2.59164 -0.01587 0.00000 -0.02856 -0.02854 2.56310 R7 2.05833 -0.00011 0.00000 0.00104 0.00104 2.05937 R8 2.71381 0.00536 0.00000 0.01945 0.01946 2.73326 R9 2.05839 -0.00016 0.00000 0.00056 0.00056 2.05895 R10 2.59390 -0.01642 0.00000 -0.03036 -0.03037 2.56353 R11 2.05817 -0.00016 0.00000 0.00073 0.00073 2.05890 R12 2.05835 -0.00009 0.00000 0.00105 0.00105 2.05941 R13 2.05569 -0.00022 0.00000 -0.00139 -0.00139 2.05431 R14 4.43011 0.00011 0.00000 0.03197 0.03212 4.46223 R15 2.04523 -0.00047 0.00000 0.00190 0.00190 2.04713 R16 2.05785 0.00018 0.00000 -0.00361 -0.00361 2.05424 R17 4.52792 0.00010 0.00000 -0.04142 -0.04155 4.48637 R18 2.04289 0.00043 0.00000 0.00296 0.00296 2.04585 R19 2.69316 -0.00021 0.00000 -0.00041 -0.00041 2.69275 R20 2.69299 0.00003 0.00000 0.00271 0.00271 2.69570 A1 2.06113 -0.00129 0.00000 -0.00213 -0.00208 2.05905 A2 2.07409 0.00145 0.00000 0.01339 0.01304 2.08713 A3 2.12635 -0.00003 0.00000 -0.00579 -0.00586 2.12049 A4 2.06020 -0.00098 0.00000 0.00028 0.00019 2.06038 A5 2.07215 -0.00049 0.00000 0.00987 0.00987 2.08202 A6 2.13528 0.00154 0.00000 -0.01038 -0.01028 2.12499 A7 2.11732 -0.00006 0.00000 0.00066 0.00066 2.11799 A8 2.05174 0.00039 0.00000 -0.00606 -0.00606 2.04568 A9 2.11403 -0.00033 0.00000 0.00539 0.00539 2.11941 A10 2.10510 0.00091 0.00000 -0.00008 -0.00008 2.10502 A11 2.11578 -0.00090 0.00000 0.00588 0.00587 2.12165 A12 2.06230 0.00000 0.00000 -0.00580 -0.00580 2.05650 A13 2.10516 0.00105 0.00000 0.00002 0.00000 2.10516 A14 2.06243 -0.00003 0.00000 -0.00590 -0.00589 2.05654 A15 2.11556 -0.00101 0.00000 0.00591 0.00592 2.12147 A16 2.11695 0.00038 0.00000 0.00141 0.00137 2.11832 A17 2.05218 0.00032 0.00000 -0.00628 -0.00627 2.04591 A18 2.11394 -0.00070 0.00000 0.00485 0.00488 2.11881 A19 2.12666 0.00182 0.00000 0.02577 0.02537 2.15203 A20 1.59391 0.00123 0.00000 -0.00060 -0.00072 1.59319 A21 2.13504 -0.00173 0.00000 -0.01052 -0.01051 2.12453 A22 1.49447 -0.00081 0.00000 -0.03809 -0.03739 1.45709 A23 1.96294 -0.00011 0.00000 -0.00964 -0.00935 1.95359 A24 1.94495 0.00004 0.00000 0.02758 0.02759 1.97254 A25 2.13659 0.00004 0.00000 0.02052 0.02002 2.15661 A26 1.57971 -0.00180 0.00000 0.01066 0.01044 1.59015 A27 2.15360 0.00063 0.00000 -0.02438 -0.02462 2.12898 A28 1.41190 0.00165 0.00000 0.04122 0.04074 1.45263 A29 1.94766 -0.00064 0.00000 -0.00149 -0.00101 1.94666 A30 2.00012 0.00025 0.00000 -0.02553 -0.02562 1.97450 A31 1.26184 -0.00048 0.00000 0.01093 0.01067 1.27251 A32 1.92577 -0.00084 0.00000 0.04891 0.04904 1.97481 A33 1.92995 0.00092 0.00000 -0.04144 -0.04145 1.88850 A34 1.99625 0.00025 0.00000 0.00450 0.00383 2.00008 A35 1.87210 -0.00013 0.00000 -0.00797 -0.00777 1.86433 A36 2.23829 0.00006 0.00000 -0.00745 -0.00727 2.23102 D1 0.01684 -0.00028 0.00000 -0.01477 -0.01486 0.00198 D2 -2.94064 -0.00082 0.00000 -0.01223 -0.01239 -2.95303 D3 2.94069 0.00039 0.00000 0.01159 0.01158 2.95227 D4 -0.01679 -0.00014 0.00000 0.01413 0.01406 -0.00273 D5 -0.03500 0.00036 0.00000 0.01010 0.01017 -0.02483 D6 3.12305 0.00033 0.00000 0.01149 0.01148 3.13452 D7 -2.95197 -0.00053 0.00000 -0.01964 -0.01930 -2.97127 D8 0.20608 -0.00055 0.00000 -0.01824 -0.01799 0.18808 D9 0.67352 -0.00041 0.00000 -0.02847 -0.02872 0.64481 D10 -0.82177 -0.00018 0.00000 0.01737 0.01716 -0.80461 D11 -2.85629 -0.00051 0.00000 -0.01258 -0.01259 -2.86887 D12 -2.69430 0.00014 0.00000 -0.00048 -0.00071 -2.69501 D13 2.09359 0.00037 0.00000 0.04536 0.04517 2.13876 D14 0.05907 0.00004 0.00000 0.01542 0.01542 0.07449 D15 0.00666 0.00007 0.00000 0.01335 0.01349 0.02015 D16 3.13376 0.00002 0.00000 0.01242 0.01248 -3.13695 D17 2.95707 0.00038 0.00000 0.01303 0.01323 2.97030 D18 -0.19901 0.00033 0.00000 0.01210 0.01222 -0.18679 D19 -0.56895 -0.00050 0.00000 -0.07020 -0.07046 -0.63942 D20 0.81904 0.00031 0.00000 -0.01652 -0.01668 0.80236 D21 2.91859 -0.00051 0.00000 -0.05017 -0.05013 2.86846 D22 2.76508 -0.00076 0.00000 -0.06885 -0.06916 2.69592 D23 -2.13011 0.00004 0.00000 -0.01517 -0.01538 -2.14549 D24 -0.03056 -0.00077 0.00000 -0.04882 -0.04883 -0.07939 D25 -0.01338 -0.00002 0.00000 -0.00683 -0.00682 -0.02020 D26 3.13328 -0.00007 0.00000 -0.00600 -0.00602 3.12726 D27 -3.13997 0.00003 0.00000 -0.00577 -0.00567 3.13755 D28 0.00669 -0.00002 0.00000 -0.00494 -0.00486 0.00183 D29 -0.00462 0.00008 0.00000 0.00153 0.00148 -0.00314 D30 -3.13729 -0.00009 0.00000 -0.00154 -0.00152 -3.13881 D31 3.13206 0.00013 0.00000 0.00075 0.00074 3.13280 D32 -0.00062 -0.00004 0.00000 -0.00232 -0.00226 -0.00288 D33 0.02932 -0.00026 0.00000 -0.00344 -0.00338 0.02594 D34 -3.12931 -0.00023 0.00000 -0.00499 -0.00485 -3.13416 D35 -3.12146 -0.00008 0.00000 -0.00034 -0.00034 -3.12180 D36 0.00309 -0.00005 0.00000 -0.00189 -0.00180 0.00129 D37 0.90964 0.00132 0.00000 -0.01775 -0.01763 0.89201 D38 -1.01206 0.00101 0.00000 -0.01569 -0.01591 -1.02797 D39 2.69500 0.00081 0.00000 -0.01290 -0.01290 2.68210 D40 -1.21692 -0.00043 0.00000 -0.04442 -0.04448 -1.26140 D41 -3.13862 -0.00074 0.00000 -0.04236 -0.04276 3.10180 D42 0.56844 -0.00095 0.00000 -0.03957 -0.03974 0.52869 D43 3.10378 0.00001 0.00000 -0.02124 -0.02100 3.08278 D44 1.18208 -0.00030 0.00000 -0.01918 -0.01928 1.16280 D45 -1.39404 -0.00051 0.00000 -0.01639 -0.01626 -1.41031 D46 -0.92490 0.00183 0.00000 0.02989 0.02964 -0.89526 D47 0.90469 0.00066 0.00000 0.08782 0.08768 0.99238 D48 -2.78696 0.00092 0.00000 0.07000 0.06979 -2.71717 D49 1.21813 0.00205 0.00000 0.04497 0.04524 1.26337 D50 3.04773 0.00088 0.00000 0.10289 0.10328 -3.13217 D51 -0.64393 0.00114 0.00000 0.08507 0.08539 -0.55854 D52 3.13217 0.00205 0.00000 0.06118 0.06091 -3.09011 D53 -1.32142 0.00088 0.00000 0.11910 0.11895 -1.20247 D54 1.27011 0.00114 0.00000 0.10128 0.10106 1.37117 Item Value Threshold Converged? Maximum Force 0.016417 0.000450 NO RMS Force 0.002760 0.000300 NO Maximum Displacement 0.197209 0.001800 NO RMS Displacement 0.039694 0.001200 NO Predicted change in Energy=-1.574171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837933 0.751801 -0.409293 2 6 0 -0.812164 -0.706442 -0.492362 3 6 0 -1.973727 -1.439879 -0.012200 4 6 0 -3.062170 -0.795626 0.477570 5 6 0 -3.088414 0.648193 0.559513 6 6 0 -2.023530 1.382824 0.151345 7 6 0 0.316303 1.466405 -0.640258 8 6 0 0.367405 -1.342091 -0.803957 9 1 0 -1.938037 -2.527167 -0.076526 10 1 0 -3.938881 -1.340860 0.825734 11 1 0 -3.984628 1.118581 0.962746 12 1 0 -2.026896 2.470822 0.213746 13 1 0 1.053198 1.184624 -1.388159 14 1 0 1.093800 -0.948514 -1.510458 15 16 0 1.557948 0.009685 0.742518 16 8 0 1.068129 -0.046763 2.079437 17 8 0 2.916737 0.033921 0.308905 18 1 0 0.508390 -2.402637 -0.638348 19 1 0 0.409754 2.506426 -0.351891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460834 0.000000 3 C 2.500234 1.455237 0.000000 4 C 2.851015 2.451785 1.356336 0.000000 5 C 2.452343 2.850051 2.435042 1.446381 0.000000 6 C 1.455386 2.499360 2.827876 2.435332 1.356563 7 C 1.377049 2.452871 3.753023 4.216682 3.701489 8 C 2.448056 1.375690 2.473326 3.701746 4.214613 9 H 3.474564 2.180723 1.089773 2.137506 3.436688 10 H 3.939594 3.451988 2.138637 1.089550 2.179564 11 H 3.452349 3.938601 3.397052 2.179567 1.089523 12 H 2.181020 3.474071 3.917584 3.436725 2.137371 13 H 2.172991 2.803241 4.235984 4.933416 4.608051 14 H 2.799148 2.174355 3.449049 4.609525 4.932056 15 S 2.760009 2.766802 3.891473 4.697256 4.693598 16 O 3.234896 3.253433 3.945707 4.492899 4.479953 17 O 3.889563 3.885211 5.117795 6.038536 6.041686 18 H 3.437372 2.154589 2.734935 4.071444 4.866152 19 H 2.153770 3.440252 4.622737 4.862695 4.064587 6 7 8 9 10 6 C 0.000000 7 C 2.471526 0.000000 8 C 3.748911 2.813726 0.000000 9 H 3.917559 4.620440 2.692327 0.000000 10 H 3.397326 5.304381 4.604345 2.494949 0.000000 11 H 2.138715 4.603109 5.302484 4.308143 2.463679 12 H 1.089791 2.688635 4.615918 5.007200 4.308031 13 H 3.446101 1.087093 2.682516 4.944215 6.016664 14 H 4.232550 2.682086 1.087059 3.706797 5.562338 15 S 3.880977 2.361310 2.374083 4.396403 5.660920 16 O 3.914028 3.201821 3.237723 4.453944 5.321334 17 O 5.123534 3.116918 3.103379 5.502414 7.011178 18 H 4.622116 3.873808 1.082618 2.513197 4.800950 19 H 2.727012 1.083297 3.875208 5.561026 5.924443 11 12 13 14 15 11 H 0.000000 12 H 2.494448 0.000000 13 H 5.559749 3.702348 0.000000 14 H 6.014986 4.939988 2.137028 0.000000 15 S 5.656704 4.380400 2.484963 2.491883 0.000000 16 O 5.304279 4.404340 3.679777 3.701508 1.424943 17 O 7.016611 5.512444 2.770726 2.756512 1.426504 18 H 5.928717 5.559167 3.705061 1.793810 2.971137 19 H 4.792178 2.501694 1.798619 3.707669 2.958006 16 17 18 19 16 O 0.000000 17 O 2.560985 0.000000 18 H 3.640028 3.554467 0.000000 19 H 3.586584 3.582582 4.918403 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 -0.655292 0.713794 -0.673656 2 6 0 -0.659087 -0.746757 -0.645176 3 6 0 -1.798150 -1.416382 -0.035379 4 6 0 -2.840960 -0.713471 0.472667 5 6 0 -2.837950 0.732627 0.444214 6 6 0 -1.790544 1.410999 -0.087777 7 6 0 0.492682 1.383767 -1.033597 8 6 0 0.486596 -1.429490 -0.982536 9 1 0 -1.784701 -2.505927 -0.017589 10 1 0 -3.701496 -1.211651 0.918103 11 1 0 -3.697581 1.251498 0.867144 12 1 0 -1.771861 2.500410 -0.109634 13 1 0 1.173606 1.030108 -1.803687 14 1 0 1.170903 -1.106531 -1.762995 15 16 0 1.799181 0.010145 0.374241 16 8 0 1.398262 0.066149 1.740474 17 8 0 3.126428 -0.027909 -0.147182 18 1 0 0.620786 -2.477143 -0.744885 19 1 0 0.622155 2.440467 -0.833212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949232 0.7041676 0.6593039 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8492346792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.026059 -0.003869 -0.001981 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.411924423923E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001740749 0.000642368 0.000640410 2 6 0.002117415 0.000467222 0.000002465 3 6 -0.001225525 0.000122940 0.000344535 4 6 0.000819962 -0.001177053 -0.000476904 5 6 0.001000372 0.001372060 -0.000211836 6 6 -0.001640887 -0.000389221 0.000040606 7 6 -0.001133163 -0.001886954 -0.000490133 8 6 -0.000484692 0.001032871 -0.000127970 9 1 0.000025923 -0.000023450 0.000058234 10 1 -0.000041794 -0.000017655 -0.000098850 11 1 0.000001802 0.000020379 0.000010259 12 1 0.000013211 0.000020403 0.000051725 13 1 0.000217704 0.000671211 0.000268979 14 1 0.000151351 -0.000270453 0.000431511 15 16 0.000627524 -0.000255308 -0.000355027 16 8 -0.000474986 -0.000157324 -0.000500750 17 8 -0.000496109 0.000255466 -0.000455892 18 1 -0.000769352 -0.000185367 0.000543273 19 1 -0.000449504 -0.000242135 0.000325364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117415 RMS 0.000706096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673390 RMS 0.000363459 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05026 0.00141 0.00458 0.01121 0.01169 Eigenvalues --- 0.01265 0.01423 0.01786 0.01936 0.02151 Eigenvalues --- 0.02191 0.02569 0.02733 0.02736 0.03017 Eigenvalues --- 0.03103 0.03576 0.03828 0.04325 0.05566 Eigenvalues --- 0.06120 0.06352 0.06910 0.08133 0.09948 Eigenvalues --- 0.10640 0.10814 0.10969 0.11000 0.13436 Eigenvalues --- 0.14571 0.15345 0.15519 0.24045 0.24104 Eigenvalues --- 0.24900 0.25438 0.26291 0.26419 0.27603 Eigenvalues --- 0.28101 0.29325 0.33934 0.36134 0.44706 Eigenvalues --- 0.46725 0.48003 0.51443 0.53641 0.54252 Eigenvalues --- 0.70606 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.66131 -0.48021 0.24449 0.23896 -0.17731 D19 A31 A22 D23 D20 1 -0.17685 0.16703 0.14879 -0.11008 -0.10963 RFO step: Lambda0=4.449217362D-06 Lambda=-4.11756427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05848212 RMS(Int)= 0.00215916 Iteration 2 RMS(Cart)= 0.00222486 RMS(Int)= 0.00036615 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00036614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76058 -0.00028 0.00000 0.00236 0.00237 2.76295 R2 2.75028 0.00055 0.00000 0.00227 0.00221 2.75249 R3 2.60225 -0.00167 0.00000 -0.01086 -0.01124 2.59101 R4 2.75000 0.00048 0.00000 0.00007 0.00006 2.75006 R5 2.59968 -0.00135 0.00000 -0.01517 -0.01473 2.58495 R6 2.56310 -0.00101 0.00000 0.00504 0.00511 2.56821 R7 2.05937 0.00002 0.00000 0.00032 0.00032 2.05969 R8 2.73326 0.00076 0.00000 -0.00225 -0.00219 2.73107 R9 2.05895 0.00001 0.00000 -0.00024 -0.00024 2.05871 R10 2.56353 -0.00122 0.00000 0.00361 0.00361 2.56714 R11 2.05890 0.00001 0.00000 -0.00014 -0.00014 2.05876 R12 2.05941 0.00002 0.00000 0.00005 0.00005 2.05946 R13 2.05431 -0.00021 0.00000 -0.00429 -0.00429 2.05001 R14 4.46223 -0.00047 0.00000 0.08843 0.08874 4.55097 R15 2.04713 -0.00018 0.00000 0.00280 0.00280 2.04993 R16 2.05424 -0.00028 0.00000 -0.00008 -0.00008 2.05417 R17 4.48637 -0.00091 0.00000 -0.08618 -0.08659 4.39978 R18 2.04585 0.00016 0.00000 0.00541 0.00541 2.05126 R19 2.69275 -0.00030 0.00000 -0.00192 -0.00192 2.69083 R20 2.69570 -0.00033 0.00000 0.00227 0.00227 2.69798 A1 2.05905 -0.00003 0.00000 -0.00052 -0.00028 2.05877 A2 2.08713 -0.00006 0.00000 0.00926 0.00859 2.09572 A3 2.12049 0.00012 0.00000 -0.00546 -0.00521 2.11528 A4 2.06038 -0.00011 0.00000 -0.00267 -0.00300 2.05739 A5 2.08202 0.00050 0.00000 0.01828 0.01837 2.10039 A6 2.12499 -0.00036 0.00000 -0.01604 -0.01579 2.10921 A7 2.11799 0.00001 0.00000 0.00340 0.00335 2.12134 A8 2.04568 0.00000 0.00000 -0.00073 -0.00070 2.04498 A9 2.11941 0.00000 0.00000 -0.00272 -0.00270 2.11671 A10 2.10502 0.00006 0.00000 -0.00136 -0.00133 2.10369 A11 2.12165 -0.00005 0.00000 0.00051 0.00050 2.12215 A12 2.05650 -0.00001 0.00000 0.00085 0.00083 2.05733 A13 2.10516 0.00005 0.00000 -0.00158 -0.00163 2.10353 A14 2.05654 -0.00001 0.00000 0.00059 0.00061 2.05715 A15 2.12147 -0.00004 0.00000 0.00100 0.00102 2.12250 A16 2.11832 0.00002 0.00000 0.00234 0.00219 2.12051 A17 2.04591 0.00000 0.00000 -0.00177 -0.00170 2.04421 A18 2.11881 -0.00002 0.00000 -0.00060 -0.00052 2.11829 A19 2.15203 0.00047 0.00000 0.04179 0.04070 2.19273 A20 1.59319 -0.00001 0.00000 -0.00572 -0.00582 1.58737 A21 2.12453 -0.00038 0.00000 -0.01990 -0.01961 2.10493 A22 1.45709 -0.00003 0.00000 -0.04804 -0.04629 1.41080 A23 1.95359 -0.00006 0.00000 -0.01145 -0.01110 1.94249 A24 1.97254 0.00013 0.00000 0.03424 0.03405 2.00659 A25 2.15661 0.00006 0.00000 -0.00304 -0.00304 2.15357 A26 1.59015 -0.00017 0.00000 0.02501 0.02527 1.61542 A27 2.12898 -0.00021 0.00000 -0.01834 -0.01849 2.11050 A28 1.45263 -0.00012 0.00000 -0.00259 -0.00299 1.44964 A29 1.94666 0.00019 0.00000 0.01769 0.01774 1.96439 A30 1.97450 0.00023 0.00000 -0.01281 -0.01236 1.96214 A31 1.27251 0.00002 0.00000 0.01421 0.01324 1.28575 A32 1.97481 -0.00052 0.00000 0.08053 0.08110 2.05591 A33 1.88850 0.00008 0.00000 -0.07515 -0.07510 1.81339 A34 2.00008 -0.00056 0.00000 -0.00009 -0.00161 1.99847 A35 1.86433 0.00016 0.00000 -0.01840 -0.01799 1.84634 A36 2.23102 0.00054 0.00000 0.00132 0.00168 2.23270 D1 0.00198 -0.00001 0.00000 -0.02264 -0.02290 -0.02092 D2 -2.95303 -0.00012 0.00000 -0.01831 -0.01873 -2.97176 D3 2.95227 0.00019 0.00000 -0.00447 -0.00472 2.94755 D4 -0.00273 0.00008 0.00000 -0.00015 -0.00055 -0.00328 D5 -0.02483 0.00005 0.00000 0.00668 0.00689 -0.01794 D6 3.13452 0.00003 0.00000 0.00872 0.00876 -3.13991 D7 -2.97127 -0.00013 0.00000 -0.01356 -0.01311 -2.98438 D8 0.18808 -0.00016 0.00000 -0.01151 -0.01124 0.17684 D9 0.64481 0.00000 0.00000 -0.01819 -0.01878 0.62603 D10 -0.80461 0.00007 0.00000 0.04554 0.04507 -0.75954 D11 -2.86887 0.00005 0.00000 0.01467 0.01458 -2.85430 D12 -2.69501 0.00019 0.00000 0.00127 0.00063 -2.69438 D13 2.13876 0.00025 0.00000 0.06499 0.06448 2.20323 D14 0.07449 0.00023 0.00000 0.03413 0.03398 0.10847 D15 0.02015 -0.00001 0.00000 0.02812 0.02832 0.04847 D16 -3.13695 -0.00004 0.00000 0.02496 0.02499 -3.11196 D17 2.97030 0.00020 0.00000 0.02759 0.02799 2.99830 D18 -0.18679 0.00017 0.00000 0.02443 0.02466 -0.16213 D19 -0.63942 0.00020 0.00000 -0.01775 -0.01787 -0.65729 D20 0.80236 -0.00006 0.00000 -0.00399 -0.00457 0.79778 D21 2.86846 0.00002 0.00000 -0.00835 -0.00852 2.85993 D22 2.69592 0.00005 0.00000 -0.01492 -0.01514 2.68078 D23 -2.14549 -0.00021 0.00000 -0.00116 -0.00184 -2.14733 D24 -0.07939 -0.00013 0.00000 -0.00553 -0.00579 -0.08518 D25 -0.02020 -0.00002 0.00000 -0.01663 -0.01664 -0.03685 D26 3.12726 -0.00005 0.00000 -0.01707 -0.01717 3.11010 D27 3.13755 0.00002 0.00000 -0.01336 -0.01319 3.12436 D28 0.00183 -0.00002 0.00000 -0.01379 -0.01371 -0.01189 D29 -0.00314 0.00006 0.00000 -0.00054 -0.00069 -0.00383 D30 -3.13881 -0.00001 0.00000 -0.00303 -0.00307 3.14131 D31 3.13280 0.00009 0.00000 -0.00012 -0.00019 3.13261 D32 -0.00288 0.00003 0.00000 -0.00261 -0.00256 -0.00544 D33 0.02594 -0.00007 0.00000 0.00534 0.00535 0.03129 D34 -3.13416 -0.00005 0.00000 0.00320 0.00340 -3.13076 D35 -3.12180 -0.00001 0.00000 0.00791 0.00782 -3.11398 D36 0.00129 0.00002 0.00000 0.00577 0.00586 0.00715 D37 0.89201 -0.00007 0.00000 -0.03212 -0.03206 0.85994 D38 -1.02797 0.00045 0.00000 -0.02308 -0.02354 -1.05151 D39 2.68210 0.00009 0.00000 -0.03001 -0.03001 2.65210 D40 -1.26140 -0.00054 0.00000 -0.07726 -0.07748 -1.33889 D41 3.10180 -0.00002 0.00000 -0.06822 -0.06896 3.03285 D42 0.52869 -0.00038 0.00000 -0.07515 -0.07543 0.45327 D43 3.08278 -0.00047 0.00000 -0.04647 -0.04629 3.03649 D44 1.16280 0.00005 0.00000 -0.03743 -0.03777 1.12503 D45 -1.41031 -0.00031 0.00000 -0.04437 -0.04424 -1.45455 D46 -0.89526 0.00038 0.00000 0.03370 0.03355 -0.86171 D47 0.99238 -0.00010 0.00000 0.12879 0.12871 1.12109 D48 -2.71717 0.00032 0.00000 0.10652 0.10643 -2.61074 D49 1.26337 0.00047 0.00000 0.02753 0.02750 1.29087 D50 -3.13217 -0.00001 0.00000 0.12262 0.12266 -3.00951 D51 -0.55854 0.00042 0.00000 0.10035 0.10038 -0.45815 D52 -3.09011 0.00064 0.00000 0.04528 0.04513 -3.04497 D53 -1.20247 0.00016 0.00000 0.14037 0.14029 -1.06217 D54 1.37117 0.00058 0.00000 0.11810 0.11802 1.48918 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.282202 0.001800 NO RMS Displacement 0.058571 0.001200 NO Predicted change in Energy=-2.387767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838984 0.765173 -0.396771 2 6 0 -0.802247 -0.694596 -0.470421 3 6 0 -1.962281 -1.429671 0.011035 4 6 0 -3.072337 -0.789202 0.463321 5 6 0 -3.114796 0.654232 0.521303 6 6 0 -2.044023 1.392308 0.128708 7 6 0 0.301206 1.493333 -0.619653 8 6 0 0.365877 -1.342466 -0.765203 9 1 0 -1.911147 -2.517882 -0.022909 10 1 0 -3.952069 -1.338482 0.796795 11 1 0 -4.026477 1.122419 0.890809 12 1 0 -2.057380 2.481015 0.176033 13 1 0 1.078763 1.246963 -1.334875 14 1 0 1.092069 -0.969616 -1.483002 15 16 0 1.588246 -0.035477 0.724229 16 8 0 1.217463 -0.193025 2.089974 17 8 0 2.903886 0.050300 0.176430 18 1 0 0.478488 -2.404779 -0.572647 19 1 0 0.361028 2.532759 -0.315091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462088 0.000000 3 C 2.499088 1.455271 0.000000 4 C 2.853718 2.456447 1.359039 0.000000 5 C 2.456520 2.854950 2.435429 1.445222 0.000000 6 C 1.456553 2.501227 2.825614 2.434827 1.358471 7 C 1.371104 2.454977 3.750345 4.214687 3.697965 8 C 2.455519 1.367898 2.455701 3.692788 4.213904 9 H 3.473868 2.180435 1.089941 2.138484 3.436167 10 H 3.942241 3.455691 2.141259 1.089423 2.178951 11 H 3.456241 3.943368 3.398245 2.178859 1.089448 12 H 2.180988 3.475309 3.915320 3.436131 2.138803 13 H 2.188587 2.838156 4.268933 4.960958 4.624140 14 H 2.813957 2.165500 3.431158 4.600326 4.934758 15 S 2.790901 2.752469 3.880550 4.728341 4.757676 16 O 3.366158 3.299459 3.995255 4.626425 4.684767 17 O 3.853398 3.835194 5.088934 6.041714 6.058729 18 H 3.437334 2.139032 2.692373 4.036295 4.844168 19 H 2.138004 3.434117 4.604886 4.840387 4.038536 6 7 8 9 10 6 C 0.000000 7 C 2.463808 0.000000 8 C 3.753090 2.840268 0.000000 9 H 3.915384 4.619573 2.667853 0.000000 10 H 3.397675 5.302438 4.591787 2.495648 0.000000 11 H 2.140972 4.598686 5.301963 4.308282 2.463820 12 H 1.089817 2.677977 4.623539 5.004991 4.308567 13 H 3.451810 1.084821 2.745519 4.983460 6.044651 14 H 4.243980 2.727078 1.087017 3.680802 5.547690 15 S 3.947987 2.408268 2.328264 4.355032 5.691940 16 O 4.122759 3.320454 3.193501 4.433671 5.450546 17 O 5.126896 3.080590 3.044332 5.460754 7.022655 18 H 4.612248 3.902424 1.085480 2.454661 4.758382 19 H 2.698492 1.084778 3.901281 5.545911 5.901322 11 12 13 14 15 11 H 0.000000 12 H 2.496804 0.000000 13 H 5.570696 3.693389 0.000000 14 H 6.017566 4.957649 2.221563 0.000000 15 S 5.735294 4.463613 2.478736 2.447585 0.000000 16 O 5.537807 4.640933 3.717848 3.658548 1.423925 17 O 7.049093 5.524720 2.654641 2.660192 1.427707 18 H 5.905721 5.555370 3.778431 1.806909 2.920110 19 H 4.763765 2.468314 1.791194 3.763651 3.030197 16 17 18 19 16 O 0.000000 17 O 2.562202 0.000000 18 H 3.539420 3.531443 0.000000 19 H 3.734665 3.587523 4.945647 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 -0.679718 0.793469 -0.574405 2 6 0 -0.647403 -0.664022 -0.685656 3 6 0 -1.773444 -1.412701 -0.147767 4 6 0 -2.851930 -0.785442 0.391121 5 6 0 -2.890970 0.656086 0.486717 6 6 0 -1.848223 1.405450 0.043350 7 6 0 0.443340 1.528948 -0.853220 8 6 0 0.499275 -1.302378 -1.071372 9 1 0 -1.724293 -2.499676 -0.211335 10 1 0 -3.707944 -1.344277 0.767665 11 1 0 -3.776833 1.113489 0.925950 12 1 0 -1.858806 2.492668 0.117823 13 1 0 1.172811 1.301402 -1.623240 14 1 0 1.177133 -0.910920 -1.825611 15 16 0 1.815524 -0.029475 0.366690 16 8 0 1.534397 -0.220687 1.749429 17 8 0 3.092725 0.071994 -0.263238 18 1 0 0.624496 -2.368821 -0.912355 19 1 0 0.522524 2.560820 -0.528082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0007265 0.6957169 0.6483676 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2953465307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998357 -0.056756 -0.005449 -0.005659 Ang= -6.57 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) = 0.447243589423E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884822 -0.002248631 -0.000826305 2 6 -0.006810026 0.004180740 0.002985906 3 6 -0.005787257 0.001397845 0.001778497 4 6 0.003719683 -0.003315927 -0.001465083 5 6 0.003238024 0.003431174 -0.001399913 6 6 -0.003967946 -0.001764628 0.001600695 7 6 0.000116625 0.001558802 0.000627937 8 6 0.005830264 -0.002723307 -0.002837762 9 1 -0.000276328 0.000005620 -0.000125980 10 1 0.000192375 -0.000120780 0.000093796 11 1 0.000163594 0.000137883 0.000072521 12 1 -0.000165809 -0.000055740 0.000038891 13 1 -0.000668561 -0.001067870 -0.000028392 14 1 0.000672516 -0.001201257 -0.001008797 15 16 0.003069763 0.001378000 0.001632774 16 8 -0.001376193 0.000292848 -0.000558265 17 8 -0.000155948 -0.000248744 0.000189831 18 1 0.000809209 0.000192691 -0.000672708 19 1 0.000511194 0.000171279 -0.000097643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006810026 RMS 0.002157812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008492457 RMS 0.001149749 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04765 0.00448 0.00461 0.01135 0.01166 Eigenvalues --- 0.01256 0.01376 0.01739 0.01950 0.02071 Eigenvalues --- 0.02176 0.02530 0.02733 0.02737 0.03017 Eigenvalues --- 0.03071 0.03404 0.03904 0.04334 0.05447 Eigenvalues --- 0.05865 0.06327 0.06866 0.07937 0.10076 Eigenvalues --- 0.10691 0.10839 0.10970 0.11026 0.13377 Eigenvalues --- 0.14609 0.15346 0.15524 0.24044 0.24108 Eigenvalues --- 0.24927 0.25464 0.26299 0.26422 0.27623 Eigenvalues --- 0.28101 0.29680 0.34765 0.36180 0.44705 Eigenvalues --- 0.47327 0.48030 0.51446 0.53647 0.54311 Eigenvalues --- 0.70850 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.65646 -0.48372 0.24848 0.24443 -0.17499 D22 A31 A22 D20 D23 1 -0.17092 0.16754 0.14838 -0.10977 -0.10570 RFO step: Lambda0=1.113643887D-05 Lambda=-8.88261693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02884375 RMS(Int)= 0.00071415 Iteration 2 RMS(Cart)= 0.00069857 RMS(Int)= 0.00014538 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00014537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76295 -0.00117 0.00000 -0.00724 -0.00728 2.75567 R2 2.75249 0.00091 0.00000 0.00390 0.00389 2.75638 R3 2.59101 0.00118 0.00000 0.00622 0.00612 2.59714 R4 2.75006 0.00207 0.00000 0.00474 0.00474 2.75480 R5 2.58495 0.00849 0.00000 0.01603 0.01611 2.60106 R6 2.56821 -0.00465 0.00000 -0.01072 -0.01070 2.55751 R7 2.05969 -0.00001 0.00000 0.00015 0.00015 2.05984 R8 2.73107 0.00142 0.00000 0.00658 0.00660 2.73767 R9 2.05871 -0.00007 0.00000 0.00026 0.00026 2.05897 R10 2.56714 -0.00419 0.00000 -0.00975 -0.00975 2.55739 R11 2.05876 -0.00005 0.00000 0.00022 0.00022 2.05898 R12 2.05946 -0.00005 0.00000 0.00032 0.00032 2.05978 R13 2.05001 -0.00022 0.00000 0.00121 0.00121 2.05122 R14 4.55097 0.00017 0.00000 -0.04228 -0.04220 4.50877 R15 2.04993 0.00016 0.00000 -0.00146 -0.00146 2.04848 R16 2.05417 0.00070 0.00000 -0.00188 -0.00188 2.05229 R17 4.39978 0.00214 0.00000 0.05585 0.05579 4.45557 R18 2.05126 -0.00022 0.00000 -0.00259 -0.00259 2.04867 R19 2.69083 -0.00021 0.00000 -0.00028 -0.00028 2.69055 R20 2.69798 -0.00023 0.00000 -0.00312 -0.00312 2.69485 A1 2.05877 -0.00055 0.00000 -0.00133 -0.00128 2.05749 A2 2.09572 0.00106 0.00000 0.00165 0.00148 2.09720 A3 2.11528 -0.00052 0.00000 -0.00197 -0.00190 2.11338 A4 2.05739 -0.00018 0.00000 0.00273 0.00264 2.06003 A5 2.10039 -0.00155 0.00000 -0.01017 -0.01021 2.09018 A6 2.10921 0.00175 0.00000 0.00983 0.00988 2.11909 A7 2.12134 -0.00013 0.00000 -0.00196 -0.00199 2.11935 A8 2.04498 0.00028 0.00000 -0.00068 -0.00067 2.04431 A9 2.11671 -0.00015 0.00000 0.00264 0.00266 2.11937 A10 2.10369 0.00023 0.00000 0.00060 0.00060 2.10429 A11 2.12215 -0.00030 0.00000 0.00083 0.00084 2.12299 A12 2.05733 0.00006 0.00000 -0.00143 -0.00143 2.05590 A13 2.10353 0.00044 0.00000 0.00107 0.00106 2.10459 A14 2.05715 -0.00004 0.00000 -0.00147 -0.00146 2.05569 A15 2.12250 -0.00041 0.00000 0.00039 0.00040 2.12290 A16 2.12051 0.00019 0.00000 -0.00040 -0.00044 2.12007 A17 2.04421 0.00008 0.00000 -0.00041 -0.00039 2.04382 A18 2.11829 -0.00027 0.00000 0.00086 0.00088 2.11917 A19 2.19273 -0.00022 0.00000 -0.02332 -0.02359 2.16914 A20 1.58737 0.00060 0.00000 0.00839 0.00853 1.59590 A21 2.10493 -0.00011 0.00000 0.00825 0.00833 2.11326 A22 1.41080 -0.00041 0.00000 0.01690 0.01739 1.42818 A23 1.94249 0.00034 0.00000 0.01147 0.01159 1.95408 A24 2.00659 -0.00036 0.00000 -0.02232 -0.02245 1.98414 A25 2.15357 0.00068 0.00000 0.01395 0.01401 2.16758 A26 1.61542 -0.00064 0.00000 -0.01238 -0.01225 1.60317 A27 2.11050 0.00014 0.00000 0.00277 0.00272 2.11322 A28 1.44964 0.00068 0.00000 0.01098 0.01097 1.46062 A29 1.96439 -0.00087 0.00000 -0.01593 -0.01595 1.94844 A30 1.96214 0.00030 0.00000 0.00315 0.00315 1.96529 A31 1.28575 0.00035 0.00000 -0.00598 -0.00629 1.27946 A32 2.05591 -0.00099 0.00000 -0.05931 -0.05943 1.99648 A33 1.81339 0.00040 0.00000 0.04829 0.04827 1.86166 A34 1.99847 -0.00012 0.00000 -0.01337 -0.01425 1.98423 A35 1.84634 -0.00040 0.00000 0.01608 0.01607 1.86241 A36 2.23270 0.00060 0.00000 0.00983 0.01023 2.24293 D1 -0.02092 0.00009 0.00000 0.01442 0.01436 -0.00656 D2 -2.97176 -0.00022 0.00000 -0.00066 -0.00070 -2.97246 D3 2.94755 -0.00006 0.00000 0.00363 0.00359 2.95114 D4 -0.00328 -0.00038 0.00000 -0.01144 -0.01148 -0.01476 D5 -0.01794 0.00001 0.00000 -0.00254 -0.00247 -0.02041 D6 -3.13991 -0.00001 0.00000 -0.00537 -0.00534 3.13794 D7 -2.98438 0.00001 0.00000 0.00800 0.00806 -2.97632 D8 0.17684 -0.00002 0.00000 0.00517 0.00518 0.18203 D9 0.62603 0.00002 0.00000 0.01758 0.01740 0.64344 D10 -0.75954 0.00006 0.00000 -0.01213 -0.01224 -0.77178 D11 -2.85430 0.00012 0.00000 0.00624 0.00617 -2.84813 D12 -2.69438 -0.00014 0.00000 0.00652 0.00636 -2.68803 D13 2.20323 -0.00010 0.00000 -0.02319 -0.02329 2.17994 D14 0.10847 -0.00004 0.00000 -0.00482 -0.00488 0.10359 D15 0.04847 -0.00015 0.00000 -0.01926 -0.01925 0.02922 D16 -3.11196 -0.00010 0.00000 -0.01915 -0.01919 -3.13115 D17 2.99830 -0.00022 0.00000 -0.00640 -0.00624 2.99205 D18 -0.16213 -0.00016 0.00000 -0.00629 -0.00618 -0.16831 D19 -0.65729 -0.00044 0.00000 0.00001 0.00002 -0.65727 D20 0.79778 -0.00007 0.00000 0.00457 0.00451 0.80229 D21 2.85993 -0.00010 0.00000 0.00075 0.00076 2.86069 D22 2.68078 -0.00053 0.00000 -0.01465 -0.01467 2.66611 D23 -2.14733 -0.00017 0.00000 -0.01009 -0.01018 -2.15751 D24 -0.08518 -0.00019 0.00000 -0.01391 -0.01393 -0.09911 D25 -0.03685 0.00012 0.00000 0.01161 0.01162 -0.02522 D26 3.11010 0.00015 0.00000 0.00953 0.00950 3.11960 D27 3.12436 0.00005 0.00000 0.01154 0.01160 3.13595 D28 -0.01189 0.00009 0.00000 0.00945 0.00947 -0.00241 D29 -0.00383 -0.00002 0.00000 0.00122 0.00118 -0.00265 D30 3.14131 0.00005 0.00000 0.00299 0.00296 -3.13891 D31 3.13261 -0.00005 0.00000 0.00323 0.00323 3.13583 D32 -0.00544 0.00001 0.00000 0.00501 0.00501 -0.00043 D33 0.03129 -0.00003 0.00000 -0.00558 -0.00560 0.02569 D34 -3.13076 0.00000 0.00000 -0.00265 -0.00262 -3.13338 D35 -3.11398 -0.00009 0.00000 -0.00743 -0.00747 -3.12144 D36 0.00715 -0.00007 0.00000 -0.00449 -0.00448 0.00267 D37 0.85994 0.00054 0.00000 0.00744 0.00757 0.86751 D38 -1.05151 0.00040 0.00000 0.01802 0.01767 -1.03384 D39 2.65210 0.00009 0.00000 0.01153 0.01166 2.66375 D40 -1.33889 0.00084 0.00000 0.03437 0.03441 -1.30448 D41 3.03285 0.00069 0.00000 0.04495 0.04451 3.07736 D42 0.45327 0.00038 0.00000 0.03846 0.03850 0.49176 D43 3.03649 0.00064 0.00000 0.01416 0.01432 3.05081 D44 1.12503 0.00049 0.00000 0.02474 0.02442 1.14946 D45 -1.45455 0.00019 0.00000 0.01825 0.01841 -1.43614 D46 -0.86171 0.00006 0.00000 -0.01239 -0.01246 -0.87417 D47 1.12109 -0.00088 0.00000 -0.07857 -0.07838 1.04271 D48 -2.61074 -0.00055 0.00000 -0.05860 -0.05869 -2.66943 D49 1.29087 0.00081 0.00000 0.00281 0.00271 1.29358 D50 -3.00951 -0.00014 0.00000 -0.06336 -0.06321 -3.07273 D51 -0.45815 0.00020 0.00000 -0.04340 -0.04352 -0.50168 D52 -3.04497 0.00014 0.00000 -0.00999 -0.01007 -3.05505 D53 -1.06217 -0.00081 0.00000 -0.07616 -0.07599 -1.13817 D54 1.48918 -0.00047 0.00000 -0.05619 -0.05630 1.43288 Item Value Threshold Converged? Maximum Force 0.008492 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.147339 0.001800 NO RMS Displacement 0.028875 0.001200 NO Predicted change in Energy=-4.602197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837770 0.755818 -0.400753 2 6 0 -0.807268 -0.700233 -0.474513 3 6 0 -1.972571 -1.434912 0.002379 4 6 0 -3.068777 -0.793254 0.469532 5 6 0 -3.102429 0.653457 0.537819 6 6 0 -2.037289 1.386598 0.138524 7 6 0 0.307175 1.482640 -0.623585 8 6 0 0.368899 -1.344052 -0.785426 9 1 0 -1.930051 -2.522829 -0.050264 10 1 0 -3.949327 -1.338475 0.807917 11 1 0 -4.006839 1.122768 0.923751 12 1 0 -2.044997 2.475292 0.191080 13 1 0 1.063857 1.221961 -1.356864 14 1 0 1.093106 -0.977426 -1.506922 15 16 0 1.588893 -0.008992 0.727318 16 8 0 1.140159 -0.115057 2.074362 17 8 0 2.927656 0.044982 0.239021 18 1 0 0.492610 -2.404738 -0.598518 19 1 0 0.380250 2.519757 -0.316792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458236 0.000000 3 C 2.499917 1.457777 0.000000 4 C 2.852089 2.452407 1.353375 0.000000 5 C 2.453584 2.850449 2.434042 1.448712 0.000000 6 C 1.458612 2.498726 2.825534 2.434192 1.353313 7 C 1.374345 2.455430 3.755154 4.215644 3.696188 8 C 2.452239 1.376422 2.472119 3.700799 4.217954 9 H 3.473535 2.182312 1.090019 2.135021 3.436437 10 H 3.940651 3.453190 2.136763 1.089559 2.181280 11 H 3.454267 3.939001 3.395423 2.181150 1.089566 12 H 2.182717 3.472599 3.915424 3.436430 2.134824 13 H 2.178904 2.823912 4.257512 4.947270 4.612045 14 H 2.820643 2.180396 3.447559 4.611027 4.944013 15 S 2.783195 2.768356 3.904204 4.730265 4.741650 16 O 3.285851 3.260623 3.965377 4.555280 4.577240 17 O 3.884975 3.874807 5.124287 6.059124 6.068068 18 H 3.434841 2.147184 2.716387 4.052295 4.854701 19 H 2.145252 3.435609 4.612705 4.846663 4.042585 6 7 8 9 10 6 C 0.000000 7 C 2.467093 0.000000 8 C 3.754980 2.831994 0.000000 9 H 3.915452 4.623597 2.686102 0.000000 10 H 3.395586 5.303366 4.602808 2.493320 0.000000 11 H 2.136659 4.597224 5.305993 4.307218 2.464639 12 H 1.089989 2.679879 4.622537 5.005264 4.307178 13 H 3.446795 1.085458 2.719178 4.969319 6.031096 14 H 4.253878 2.729450 1.086024 3.694537 5.560123 15 S 3.929828 2.385939 2.357789 4.393970 5.696130 16 O 4.012307 3.244289 3.206814 4.442700 5.385490 17 O 5.143998 3.110927 3.086446 5.502241 7.037790 18 H 4.617126 3.891879 1.084110 2.486728 4.779726 19 H 2.708479 1.084008 3.892142 5.553035 5.907298 11 12 13 14 15 11 H 0.000000 12 H 2.492980 0.000000 13 H 5.560845 3.692146 0.000000 14 H 6.027307 4.965094 2.204694 0.000000 15 S 5.712414 4.434453 2.476837 2.485055 0.000000 16 O 5.417352 4.516843 3.683307 3.683950 1.423776 17 O 7.051078 5.534978 2.721374 2.731155 1.426056 18 H 5.916557 5.556762 3.748914 1.795275 2.949454 19 H 4.768341 2.478253 1.798150 3.762294 2.990911 16 17 18 19 16 O 0.000000 17 O 2.566951 0.000000 18 H 3.578581 3.554159 0.000000 19 H 3.638313 3.594818 4.933826 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 -0.668253 0.750501 -0.624181 2 6 0 -0.655618 -0.707304 -0.657346 3 6 0 -1.794453 -1.415461 -0.085785 4 6 0 -2.852607 -0.748943 0.431602 5 6 0 -2.868820 0.699404 0.459779 6 6 0 -1.824971 1.409316 -0.027930 7 6 0 0.466504 1.458255 -0.940779 8 6 0 0.492338 -1.372400 -1.023925 9 1 0 -1.765165 -2.504831 -0.109364 10 1 0 -3.714477 -1.274754 0.841287 11 1 0 -3.742342 1.189268 0.888903 12 1 0 -1.819518 2.499084 -0.006685 13 1 0 1.172184 1.168641 -1.713021 14 1 0 1.171999 -1.034313 -1.800589 15 16 0 1.818856 -0.008108 0.368277 16 8 0 1.456583 -0.070932 1.743758 17 8 0 3.123944 0.017458 -0.205942 18 1 0 0.618268 -2.428613 -0.814524 19 1 0 0.568428 2.502832 -0.669587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055302 0.6971819 0.6507744 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4277890418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.029850 0.002891 0.003082 Ang= 3.46 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) = 0.405501840942E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476917 0.001537886 0.000951959 2 6 0.001909372 -0.001440235 -0.001049579 3 6 0.001720637 -0.000753943 -0.000625963 4 6 -0.001359867 0.000972150 0.000467891 5 6 -0.001203687 -0.000999154 0.000526976 6 6 0.001287901 0.000787924 -0.000381477 7 6 -0.000488366 -0.001036114 0.000011507 8 6 -0.001770503 0.000226159 0.000388044 9 1 0.000116185 -0.000008997 0.000014814 10 1 -0.000055174 0.000062971 0.000050921 11 1 -0.000073496 -0.000068558 -0.000004104 12 1 0.000051649 0.000029224 -0.000045318 13 1 -0.000054527 0.000063578 -0.000001161 14 1 -0.000021470 0.000513485 0.000408343 15 16 -0.000150172 0.000125293 -0.000331048 16 8 -0.000252747 0.000069336 -0.000165346 17 8 -0.000145189 0.000006550 0.000069482 18 1 -0.000077835 -0.000064096 -0.000000748 19 1 0.000090374 -0.000023458 -0.000285193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909372 RMS 0.000699623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155967 RMS 0.000362069 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04775 0.00194 0.00470 0.01120 0.01164 Eigenvalues --- 0.01265 0.01419 0.01849 0.01952 0.02031 Eigenvalues --- 0.02182 0.02582 0.02730 0.02736 0.03017 Eigenvalues --- 0.03194 0.03360 0.03881 0.04334 0.05406 Eigenvalues --- 0.05872 0.06330 0.06885 0.07953 0.10080 Eigenvalues --- 0.10720 0.10870 0.10970 0.11069 0.13485 Eigenvalues --- 0.14613 0.15354 0.15530 0.24049 0.24110 Eigenvalues --- 0.24925 0.25507 0.26304 0.26422 0.27633 Eigenvalues --- 0.28102 0.29843 0.35330 0.36488 0.44705 Eigenvalues --- 0.47797 0.48078 0.51457 0.53658 0.54369 Eigenvalues --- 0.71093 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.65720 -0.47624 0.24951 0.24396 -0.17936 D22 A31 A22 D20 D23 1 -0.17800 0.16611 0.15022 -0.11010 -0.10874 RFO step: Lambda0=1.311144217D-06 Lambda=-3.41958385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05807849 RMS(Int)= 0.00176034 Iteration 2 RMS(Cart)= 0.00195382 RMS(Int)= 0.00028607 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00028607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75567 0.00088 0.00000 0.01168 0.01142 2.76709 R2 2.75638 -0.00005 0.00000 -0.00817 -0.00825 2.74813 R3 2.59714 -0.00093 0.00000 -0.00853 -0.00889 2.58825 R4 2.75480 -0.00037 0.00000 -0.00486 -0.00490 2.74990 R5 2.60106 -0.00216 0.00000 -0.01799 -0.01777 2.58329 R6 2.55751 0.00173 0.00000 0.01134 0.01143 2.56894 R7 2.05984 0.00001 0.00000 -0.00059 -0.00059 2.05925 R8 2.73767 -0.00022 0.00000 -0.00497 -0.00485 2.73282 R9 2.05897 0.00003 0.00000 -0.00017 -0.00017 2.05879 R10 2.55739 0.00159 0.00000 0.01076 0.01081 2.56820 R11 2.05898 0.00003 0.00000 -0.00021 -0.00021 2.05877 R12 2.05978 0.00003 0.00000 -0.00037 -0.00037 2.05941 R13 2.05122 -0.00005 0.00000 0.00298 0.00298 2.05420 R14 4.50877 -0.00049 0.00000 -0.05793 -0.05779 4.45098 R15 2.04848 -0.00010 0.00000 -0.00130 -0.00130 2.04718 R16 2.05229 -0.00011 0.00000 -0.00217 -0.00217 2.05012 R17 4.45557 -0.00034 0.00000 0.05686 0.05688 4.51246 R18 2.04867 0.00005 0.00000 -0.00012 -0.00012 2.04855 R19 2.69055 -0.00008 0.00000 0.00113 0.00113 2.69167 R20 2.69485 -0.00016 0.00000 -0.00286 -0.00286 2.69199 A1 2.05749 0.00015 0.00000 0.00452 0.00471 2.06220 A2 2.09720 -0.00032 0.00000 -0.02164 -0.02259 2.07462 A3 2.11338 0.00019 0.00000 0.01849 0.01920 2.13257 A4 2.06003 0.00005 0.00000 -0.00296 -0.00314 2.05689 A5 2.09018 0.00049 0.00000 0.00139 0.00096 2.09114 A6 2.11909 -0.00056 0.00000 -0.00016 0.00041 2.11950 A7 2.11935 0.00000 0.00000 -0.00008 -0.00024 2.11910 A8 2.04431 -0.00010 0.00000 -0.00022 -0.00014 2.04417 A9 2.11937 0.00010 0.00000 0.00036 0.00044 2.11981 A10 2.10429 -0.00003 0.00000 0.00119 0.00119 2.10549 A11 2.12299 0.00011 0.00000 -0.00094 -0.00094 2.12205 A12 2.05590 -0.00008 0.00000 -0.00025 -0.00026 2.05565 A13 2.10459 -0.00010 0.00000 0.00014 0.00009 2.10468 A14 2.05569 -0.00005 0.00000 0.00036 0.00038 2.05607 A15 2.12290 0.00014 0.00000 -0.00049 -0.00046 2.12243 A16 2.12007 -0.00008 0.00000 -0.00233 -0.00258 2.11748 A17 2.04382 -0.00003 0.00000 0.00145 0.00157 2.04539 A18 2.11917 0.00011 0.00000 0.00087 0.00099 2.12017 A19 2.16914 0.00007 0.00000 -0.01653 -0.01690 2.15224 A20 1.59590 -0.00025 0.00000 -0.00831 -0.00933 1.58658 A21 2.11326 0.00005 0.00000 0.01622 0.01652 2.12978 A22 1.42818 0.00027 0.00000 0.03922 0.03997 1.46815 A23 1.95408 -0.00012 0.00000 -0.00544 -0.00539 1.94869 A24 1.98414 0.00005 0.00000 -0.01766 -0.01722 1.96692 A25 2.16758 -0.00010 0.00000 -0.00179 -0.00233 2.16525 A26 1.60317 -0.00021 0.00000 -0.02069 -0.02066 1.58251 A27 2.11322 0.00001 0.00000 0.00581 0.00568 2.11890 A28 1.46062 -0.00022 0.00000 -0.01813 -0.01842 1.44220 A29 1.94844 0.00019 0.00000 0.00868 0.00859 1.95704 A30 1.96529 0.00016 0.00000 0.00306 0.00332 1.96861 A31 1.27946 0.00006 0.00000 -0.01291 -0.01374 1.26572 A32 1.99648 -0.00012 0.00000 -0.06346 -0.06354 1.93294 A33 1.86166 -0.00002 0.00000 0.05305 0.05314 1.91480 A34 1.98423 -0.00004 0.00000 -0.01367 -0.01484 1.96939 A35 1.86241 -0.00005 0.00000 0.02633 0.02654 1.88895 A36 2.24293 0.00013 0.00000 0.00501 0.00532 2.24825 D1 -0.00656 -0.00002 0.00000 0.03106 0.03096 0.02441 D2 -2.97246 0.00011 0.00000 0.04190 0.04173 -2.93073 D3 2.95114 0.00016 0.00000 0.04140 0.04114 2.99228 D4 -0.01476 0.00029 0.00000 0.05224 0.05191 0.03715 D5 -0.02041 0.00002 0.00000 -0.01337 -0.01332 -0.03373 D6 3.13794 0.00005 0.00000 -0.01221 -0.01221 3.12572 D7 -2.97632 -0.00010 0.00000 -0.01936 -0.01918 -2.99550 D8 0.18203 -0.00008 0.00000 -0.01820 -0.01807 0.16395 D9 0.64344 -0.00017 0.00000 -0.02939 -0.02960 0.61384 D10 -0.77178 -0.00031 0.00000 -0.07261 -0.07268 -0.84446 D11 -2.84813 -0.00021 0.00000 -0.05106 -0.05081 -2.89894 D12 -2.68803 0.00001 0.00000 -0.02039 -0.02078 -2.70880 D13 2.17994 -0.00013 0.00000 -0.06361 -0.06386 2.11608 D14 0.10359 -0.00003 0.00000 -0.04206 -0.04199 0.06160 D15 0.02922 0.00002 0.00000 -0.02765 -0.02750 0.00172 D16 -3.13115 0.00004 0.00000 -0.02409 -0.02400 3.12804 D17 2.99205 -0.00001 0.00000 -0.03852 -0.03840 2.95365 D18 -0.16831 0.00002 0.00000 -0.03496 -0.03490 -0.20321 D19 -0.65727 0.00031 0.00000 0.01783 0.01769 -0.63958 D20 0.80229 -0.00009 0.00000 -0.01810 -0.01851 0.78379 D21 2.86069 -0.00005 0.00000 -0.02676 -0.02691 2.83378 D22 2.66611 0.00039 0.00000 0.02932 0.02921 2.69532 D23 -2.15751 -0.00002 0.00000 -0.00660 -0.00698 -2.16449 D24 -0.09911 0.00003 0.00000 -0.01527 -0.01538 -0.11449 D25 -0.02522 -0.00002 0.00000 0.00517 0.00521 -0.02001 D26 3.11960 0.00001 0.00000 0.00563 0.00562 3.12522 D27 3.13595 -0.00004 0.00000 0.00147 0.00156 3.13751 D28 -0.00241 -0.00001 0.00000 0.00193 0.00198 -0.00044 D29 -0.00265 0.00002 0.00000 0.01394 0.01390 0.01125 D30 -3.13891 -0.00002 0.00000 0.01059 0.01058 -3.12834 D31 3.13583 -0.00001 0.00000 0.01349 0.01350 -3.13385 D32 -0.00043 -0.00004 0.00000 0.01014 0.01017 0.00975 D33 0.02569 -0.00002 0.00000 -0.00941 -0.00940 0.01629 D34 -3.13338 -0.00005 0.00000 -0.01062 -0.01055 3.13925 D35 -3.12144 0.00001 0.00000 -0.00592 -0.00594 -3.12739 D36 0.00267 -0.00002 0.00000 -0.00713 -0.00709 -0.00442 D37 0.86751 0.00015 0.00000 0.04531 0.04537 0.91288 D38 -1.03384 0.00015 0.00000 0.05509 0.05459 -0.97925 D39 2.66375 0.00012 0.00000 0.05775 0.05771 2.72146 D40 -1.30448 0.00006 0.00000 0.06341 0.06351 -1.24097 D41 3.07736 0.00006 0.00000 0.07320 0.07272 -3.13310 D42 0.49176 0.00003 0.00000 0.07585 0.07585 0.56761 D43 3.05081 0.00008 0.00000 0.05327 0.05345 3.10426 D44 1.14946 0.00009 0.00000 0.06305 0.06267 1.21213 D45 -1.43614 0.00005 0.00000 0.06571 0.06579 -1.37035 D46 -0.87417 -0.00004 0.00000 -0.02172 -0.02182 -0.89599 D47 1.04271 -0.00014 0.00000 -0.09420 -0.09408 0.94862 D48 -2.66943 -0.00004 0.00000 -0.06915 -0.06925 -2.73868 D49 1.29358 -0.00011 0.00000 -0.02055 -0.02046 1.27312 D50 -3.07273 -0.00021 0.00000 -0.09303 -0.09273 3.11773 D51 -0.50168 -0.00011 0.00000 -0.06799 -0.06790 -0.56957 D52 -3.05505 0.00002 0.00000 -0.01833 -0.01844 -3.07349 D53 -1.13817 -0.00009 0.00000 -0.09081 -0.09071 -1.22888 D54 1.43288 0.00001 0.00000 -0.06577 -0.06587 1.36701 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.278994 0.001800 NO RMS Displacement 0.058379 0.001200 NO Predicted change in Energy=-1.920961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832303 0.754271 -0.402615 2 6 0 -0.805121 -0.706506 -0.500111 3 6 0 -1.972616 -1.440667 -0.035866 4 6 0 -3.058074 -0.798325 0.471295 5 6 0 -3.073748 0.643066 0.587447 6 6 0 -2.008264 1.381405 0.179323 7 6 0 0.314352 1.455925 -0.664885 8 6 0 0.364047 -1.345645 -0.805547 9 1 0 -1.944949 -2.526293 -0.125918 10 1 0 -3.939557 -1.344307 0.805702 11 1 0 -3.962314 1.109051 1.011964 12 1 0 -2.005459 2.468339 0.258164 13 1 0 1.038111 1.156770 -1.418756 14 1 0 1.103119 -0.961138 -1.500442 15 16 0 1.553119 0.030032 0.742238 16 8 0 0.992521 0.001307 2.051337 17 8 0 2.924877 0.049525 0.358552 18 1 0 0.495840 -2.404406 -0.613669 19 1 0 0.421702 2.500900 -0.400146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464280 0.000000 3 C 2.500514 1.455184 0.000000 4 C 2.851022 2.455170 1.359424 0.000000 5 C 2.452889 2.854960 2.437817 1.446148 0.000000 6 C 1.454247 2.503709 2.830489 2.436918 1.359031 7 C 1.369642 2.440590 3.743813 4.212576 3.702471 8 C 2.450154 1.367019 2.461998 3.693344 4.208781 9 H 3.475147 2.179646 1.089707 2.140464 3.439174 10 H 3.939428 3.454943 2.141583 1.089467 2.178741 11 H 3.453096 3.943411 3.399692 2.179004 1.089452 12 H 2.179668 3.477850 3.920186 3.438679 2.140395 13 H 2.166333 2.777267 4.209934 4.916647 4.603925 14 H 2.809575 2.169534 3.440215 4.607579 4.937506 15 S 2.743254 2.765359 3.898616 4.692833 4.669867 16 O 3.149416 3.200376 3.902274 4.420776 4.369139 17 O 3.897748 3.901509 5.134363 6.043779 6.032262 18 H 3.433038 2.142022 2.712181 4.048079 4.844762 19 H 2.150173 3.435482 4.626165 4.873718 4.079835 6 7 8 9 10 6 C 0.000000 7 C 2.472405 0.000000 8 C 3.746282 2.805539 0.000000 9 H 3.920114 4.610097 2.680912 0.000000 10 H 3.398787 5.300912 4.595338 2.498693 0.000000 11 H 2.141443 4.606735 5.295873 4.310483 2.462119 12 H 1.089793 2.694165 4.614381 5.009744 4.310082 13 H 3.447423 1.087035 2.663169 4.912743 5.998398 14 H 4.241441 2.676286 1.084875 3.691849 5.558210 15 S 3.850524 2.355357 2.387889 4.418707 5.662360 16 O 3.796554 3.154947 3.220410 4.444990 5.261908 17 O 5.112917 3.136914 3.139981 5.530350 7.018773 18 H 4.607791 3.864935 1.084049 2.492029 4.776104 19 H 2.737479 1.083320 3.868279 5.563174 5.938036 11 12 13 14 15 11 H 0.000000 12 H 2.499032 0.000000 13 H 5.560120 3.714242 0.000000 14 H 6.021335 4.951491 2.120479 0.000000 15 S 5.626458 4.340869 2.490917 2.492896 0.000000 16 O 5.182450 4.276634 3.657693 3.681531 1.424372 17 O 6.998782 5.492627 2.818634 2.792150 1.424541 18 H 5.904422 5.546191 3.691097 1.799494 2.980404 19 H 4.811537 2.515063 1.795609 3.696036 2.947937 16 17 18 19 16 O 0.000000 17 O 2.569406 0.000000 18 H 3.624418 3.587090 0.000000 19 H 3.547333 3.584794 4.910510 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 -0.637924 0.686395 -0.699304 2 6 0 -0.653491 -0.775920 -0.625091 3 6 0 -1.806684 -1.413019 -0.007180 4 6 0 -2.840957 -0.681336 0.485721 5 6 0 -2.813194 0.763532 0.431587 6 6 0 -1.758061 1.414600 -0.124983 7 6 0 0.506645 1.315386 -1.111922 8 6 0 0.477335 -1.483668 -0.923530 9 1 0 -1.811935 -2.502075 0.030081 10 1 0 -3.712469 -1.155969 0.935308 11 1 0 -3.660752 1.304177 0.851414 12 1 0 -1.723097 2.502666 -0.175365 13 1 0 1.172784 0.907374 -1.867851 14 1 0 1.179586 -1.206651 -1.702671 15 16 0 1.797331 0.023539 0.375682 16 8 0 1.321468 0.165365 1.710701 17 8 0 3.141660 -0.046035 -0.090426 18 1 0 0.594748 -2.516633 -0.616351 19 1 0 0.656803 2.380040 -0.979466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0007118 0.7101634 0.6637681 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 338.3525134144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998788 0.048635 0.005648 0.005067 Ang= 5.64 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) = 0.441603640127E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112092 -0.003472131 -0.001463231 2 6 -0.005405713 0.003602751 0.002414339 3 6 -0.005578683 0.001640541 0.002824016 4 6 0.004049282 -0.003296720 -0.001937141 5 6 0.003531320 0.003224401 -0.001455567 6 6 -0.004508847 -0.001745301 0.001407475 7 6 0.002788770 0.004013459 -0.002236917 8 6 0.004830016 -0.003480137 -0.001330383 9 1 -0.000295146 0.000049463 0.000205093 10 1 0.000180369 -0.000142701 -0.000100364 11 1 0.000157802 0.000157444 -0.000094449 12 1 -0.000093596 -0.000125138 0.000243362 13 1 0.000665059 0.000587521 0.000133928 14 1 0.000940787 -0.000305384 0.000029113 15 16 0.000645608 -0.000377052 0.001467607 16 8 0.000795445 -0.000306864 0.000581488 17 8 -0.000009932 0.000246605 -0.000441992 18 1 -0.000198059 -0.000281535 -0.000982804 19 1 -0.000382390 0.000010778 0.000736429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578683 RMS 0.002151557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007160671 RMS 0.001158559 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04946 0.00451 0.00591 0.01106 0.01171 Eigenvalues --- 0.01267 0.01385 0.01819 0.01907 0.01986 Eigenvalues --- 0.02372 0.02722 0.02733 0.02778 0.03017 Eigenvalues --- 0.03187 0.03233 0.03874 0.04332 0.05340 Eigenvalues --- 0.05860 0.06322 0.06836 0.08003 0.10069 Eigenvalues --- 0.10682 0.10840 0.10969 0.11030 0.13503 Eigenvalues --- 0.14598 0.15364 0.15530 0.24050 0.24110 Eigenvalues --- 0.24917 0.25554 0.26305 0.26422 0.27642 Eigenvalues --- 0.28102 0.29900 0.35686 0.36992 0.44705 Eigenvalues --- 0.47991 0.48869 0.51458 0.53697 0.54450 Eigenvalues --- 0.71299 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.64899 -0.48923 0.25597 0.24522 -0.17403 D22 A31 A22 D44 D20 1 -0.16934 0.16440 0.14596 -0.11056 -0.09767 RFO step: Lambda0=4.407414192D-05 Lambda=-8.44535128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03992598 RMS(Int)= 0.00083984 Iteration 2 RMS(Cart)= 0.00092879 RMS(Int)= 0.00014279 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76709 -0.00041 0.00000 -0.00723 -0.00736 2.75973 R2 2.74813 0.00098 0.00000 0.00584 0.00580 2.75393 R3 2.58825 0.00457 0.00000 0.00872 0.00854 2.59679 R4 2.74990 0.00187 0.00000 0.00374 0.00372 2.75362 R5 2.58329 0.00716 0.00000 0.01508 0.01519 2.59848 R6 2.56894 -0.00526 0.00000 -0.00857 -0.00853 2.56041 R7 2.05925 -0.00007 0.00000 0.00034 0.00034 2.05958 R8 2.73282 0.00117 0.00000 0.00331 0.00338 2.73620 R9 2.05879 -0.00011 0.00000 0.00013 0.00013 2.05893 R10 2.56820 -0.00451 0.00000 -0.00792 -0.00790 2.56030 R11 2.05877 -0.00010 0.00000 0.00016 0.00016 2.05893 R12 2.05941 -0.00011 0.00000 0.00019 0.00019 2.05960 R13 2.05420 0.00019 0.00000 -0.00225 -0.00225 2.05195 R14 4.45098 0.00202 0.00000 0.03265 0.03273 4.48371 R15 2.04718 0.00015 0.00000 0.00078 0.00078 2.04796 R16 2.05012 0.00051 0.00000 0.00214 0.00214 2.05226 R17 4.51246 0.00153 0.00000 -0.03967 -0.03966 4.47280 R18 2.04855 0.00008 0.00000 -0.00061 -0.00061 2.04794 R19 2.69167 0.00023 0.00000 -0.00072 -0.00072 2.69095 R20 2.69199 0.00011 0.00000 0.00186 0.00186 2.69385 A1 2.06220 -0.00076 0.00000 -0.00340 -0.00330 2.05890 A2 2.07462 0.00102 0.00000 0.01698 0.01651 2.09112 A3 2.13257 -0.00029 0.00000 -0.01422 -0.01387 2.11871 A4 2.05689 -0.00027 0.00000 0.00215 0.00207 2.05895 A5 2.09114 -0.00110 0.00000 0.00044 0.00023 2.09137 A6 2.11950 0.00139 0.00000 -0.00148 -0.00121 2.11829 A7 2.11910 -0.00010 0.00000 0.00018 0.00010 2.11920 A8 2.04417 0.00041 0.00000 0.00019 0.00023 2.04440 A9 2.11981 -0.00031 0.00000 -0.00040 -0.00036 2.11945 A10 2.10549 0.00041 0.00000 -0.00065 -0.00064 2.10485 A11 2.12205 -0.00044 0.00000 0.00065 0.00065 2.12270 A12 2.05565 0.00003 0.00000 -0.00001 -0.00001 2.05564 A13 2.10468 0.00060 0.00000 0.00014 0.00011 2.10479 A14 2.05607 -0.00008 0.00000 -0.00041 -0.00040 2.05567 A15 2.12243 -0.00053 0.00000 0.00027 0.00028 2.12271 A16 2.11748 0.00011 0.00000 0.00182 0.00170 2.11918 A17 2.04539 0.00014 0.00000 -0.00110 -0.00104 2.04436 A18 2.12017 -0.00025 0.00000 -0.00070 -0.00063 2.11953 A19 2.15224 0.00027 0.00000 0.01242 0.01226 2.16450 A20 1.58658 -0.00010 0.00000 0.00634 0.00587 1.59245 A21 2.12978 -0.00016 0.00000 -0.01238 -0.01222 2.11756 A22 1.46815 -0.00040 0.00000 -0.02450 -0.02416 1.44400 A23 1.94869 -0.00001 0.00000 0.00313 0.00314 1.95183 A24 1.96692 0.00030 0.00000 0.01161 0.01181 1.97873 A25 2.16525 0.00006 0.00000 -0.00356 -0.00371 2.16154 A26 1.58251 -0.00002 0.00000 0.01315 0.01314 1.59565 A27 2.11890 0.00016 0.00000 -0.00117 -0.00130 2.11759 A28 1.44220 -0.00021 0.00000 0.00492 0.00484 1.44704 A29 1.95704 -0.00032 0.00000 -0.00295 -0.00301 1.95403 A30 1.96861 0.00056 0.00000 0.00494 0.00505 1.97365 A31 1.26572 0.00085 0.00000 0.01311 0.01272 1.27844 A32 1.93294 0.00042 0.00000 0.04441 0.04439 1.97733 A33 1.91480 -0.00058 0.00000 -0.03916 -0.03911 1.87569 A34 1.96939 -0.00014 0.00000 0.00968 0.00902 1.97841 A35 1.88895 -0.00005 0.00000 -0.01717 -0.01699 1.87195 A36 2.24825 -0.00008 0.00000 -0.00371 -0.00354 2.24471 D1 0.02441 0.00001 0.00000 -0.02014 -0.02019 0.00421 D2 -2.93073 -0.00029 0.00000 -0.02652 -0.02661 -2.95733 D3 2.99228 -0.00026 0.00000 -0.02565 -0.02576 2.96652 D4 0.03715 -0.00056 0.00000 -0.03202 -0.03217 0.00498 D5 -0.03373 -0.00010 0.00000 0.00754 0.00757 -0.02616 D6 3.12572 -0.00012 0.00000 0.00606 0.00605 3.13178 D7 -2.99550 0.00004 0.00000 0.00992 0.01001 -2.98549 D8 0.16395 0.00002 0.00000 0.00843 0.00850 0.17245 D9 0.61384 0.00027 0.00000 0.02299 0.02289 0.63674 D10 -0.84446 0.00084 0.00000 0.04889 0.04883 -0.79563 D11 -2.89894 0.00060 0.00000 0.03437 0.03447 -2.86447 D12 -2.70880 -0.00005 0.00000 0.01855 0.01837 -2.69043 D13 2.11608 0.00052 0.00000 0.04445 0.04431 2.16039 D14 0.06160 0.00028 0.00000 0.02993 0.02995 0.09155 D15 0.00172 0.00006 0.00000 0.01930 0.01938 0.02110 D16 3.12804 0.00003 0.00000 0.01695 0.01700 -3.13815 D17 2.95365 0.00008 0.00000 0.02601 0.02607 2.97972 D18 -0.20321 0.00005 0.00000 0.02366 0.02368 -0.17952 D19 -0.63958 0.00023 0.00000 -0.00680 -0.00683 -0.64641 D20 0.78379 -0.00004 0.00000 0.00843 0.00820 0.79199 D21 2.83378 0.00068 0.00000 0.02318 0.02311 2.85689 D22 2.69532 0.00011 0.00000 -0.01381 -0.01383 2.68149 D23 -2.16449 -0.00016 0.00000 0.00142 0.00120 -2.16329 D24 -0.11449 0.00056 0.00000 0.01617 0.01611 -0.09839 D25 -0.02001 -0.00006 0.00000 -0.00525 -0.00523 -0.02525 D26 3.12522 -0.00003 0.00000 -0.00515 -0.00516 3.12006 D27 3.13751 -0.00003 0.00000 -0.00280 -0.00275 3.13476 D28 -0.00044 -0.00001 0.00000 -0.00270 -0.00268 -0.00312 D29 0.01125 -0.00003 0.00000 -0.00837 -0.00838 0.00286 D30 -3.12834 0.00005 0.00000 -0.00604 -0.00604 -3.13438 D31 -3.13385 -0.00005 0.00000 -0.00845 -0.00845 3.14088 D32 0.00975 0.00002 0.00000 -0.00613 -0.00611 0.00363 D33 0.01629 0.00013 0.00000 0.00695 0.00695 0.02324 D34 3.13925 0.00016 0.00000 0.00849 0.00853 -3.13540 D35 -3.12739 0.00005 0.00000 0.00453 0.00452 -3.12287 D36 -0.00442 0.00008 0.00000 0.00608 0.00610 0.00168 D37 0.91288 -0.00032 0.00000 -0.03183 -0.03177 0.88111 D38 -0.97925 -0.00033 0.00000 -0.03709 -0.03738 -1.01663 D39 2.72146 0.00001 0.00000 -0.03740 -0.03745 2.68401 D40 -1.24097 -0.00061 0.00000 -0.04481 -0.04471 -1.28568 D41 -3.13310 -0.00063 0.00000 -0.05008 -0.05032 3.09977 D42 0.56761 -0.00029 0.00000 -0.05038 -0.05039 0.51722 D43 3.10426 -0.00045 0.00000 -0.03878 -0.03866 3.06560 D44 1.21213 -0.00046 0.00000 -0.04405 -0.04426 1.16786 D45 -1.37035 -0.00012 0.00000 -0.04435 -0.04434 -1.41469 D46 -0.89599 -0.00006 0.00000 0.01689 0.01687 -0.87912 D47 0.94862 0.00073 0.00000 0.06852 0.06861 1.01724 D48 -2.73868 0.00034 0.00000 0.05177 0.05177 -2.68691 D49 1.27312 0.00002 0.00000 0.01098 0.01096 1.28408 D50 3.11773 0.00081 0.00000 0.06260 0.06271 -3.10275 D51 -0.56957 0.00042 0.00000 0.04585 0.04586 -0.52371 D52 -3.07349 -0.00040 0.00000 0.00987 0.00978 -3.06371 D53 -1.22888 0.00039 0.00000 0.06149 0.06153 -1.16735 D54 1.36701 0.00000 0.00000 0.04474 0.04468 1.41169 Item Value Threshold Converged? Maximum Force 0.007161 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.192916 0.001800 NO RMS Displacement 0.040018 0.001200 NO Predicted change in Energy=-4.247039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835433 0.754052 -0.400042 2 6 0 -0.806928 -0.703776 -0.481559 3 6 0 -1.974093 -1.437578 -0.009794 4 6 0 -3.066804 -0.794800 0.468332 5 6 0 -3.093384 0.650394 0.553310 6 6 0 -2.027269 1.384433 0.153051 7 6 0 0.310796 1.474081 -0.636772 8 6 0 0.367938 -1.348738 -0.788968 9 1 0 -1.936946 -2.524944 -0.073845 10 1 0 -3.948900 -1.339490 0.803460 11 1 0 -3.992772 1.119245 0.951268 12 1 0 -2.030220 2.472488 0.216254 13 1 0 1.055544 1.203706 -1.379270 14 1 0 1.097891 -0.970467 -1.498540 15 16 0 1.577385 0.005103 0.729774 16 8 0 1.094608 -0.076730 2.066927 17 8 0 2.926750 0.051938 0.272451 18 1 0 0.493203 -2.409423 -0.605353 19 1 0 0.393921 2.513811 -0.342617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460384 0.000000 3 C 2.500416 1.457155 0.000000 4 C 2.851672 2.453084 1.354912 0.000000 5 C 2.453155 2.851774 2.435062 1.447935 0.000000 6 C 1.457315 2.500516 2.827205 2.434973 1.354851 7 C 1.374163 2.452847 3.753875 4.216309 3.699080 8 C 2.453791 1.375058 2.469841 3.699339 4.216514 9 H 3.474413 2.181702 1.089884 2.136337 3.437070 10 H 3.940179 3.453606 2.137958 1.089537 2.180395 11 H 3.453722 3.940305 3.396476 2.180416 1.089537 12 H 2.181824 3.474484 3.916996 3.437037 2.136340 13 H 2.176436 2.813037 4.246239 4.939779 4.610274 14 H 2.813966 2.175709 3.445526 4.609136 4.940048 15 S 2.767508 2.766728 3.904009 4.719819 4.718434 16 O 3.240555 3.240958 3.947354 4.515361 4.512098 17 O 3.885774 3.883297 5.129969 6.056239 6.056324 18 H 3.437295 2.148231 2.717853 4.053820 4.854749 19 H 2.147408 3.437181 4.618629 4.856044 4.054171 6 7 8 9 10 6 C 0.000000 7 C 2.469495 0.000000 8 C 3.754283 2.827496 0.000000 9 H 3.916997 4.621843 2.684651 0.000000 10 H 3.396388 5.304287 4.601196 2.494579 0.000000 11 H 2.137914 4.600921 5.304258 4.307829 2.463564 12 H 1.089893 2.684180 4.622055 5.006714 4.307821 13 H 3.447377 1.085844 2.708547 4.956003 6.023007 14 H 4.247344 2.708870 1.086008 3.695456 5.559270 15 S 3.902396 2.372676 2.366902 4.404255 5.687986 16 O 3.942593 3.213932 3.209702 4.446007 5.350504 17 O 5.131483 3.113262 3.104195 5.515050 7.035099 18 H 4.617499 3.887912 1.083724 2.490275 4.781401 19 H 2.717231 1.083732 3.888340 5.558258 5.917898 11 12 13 14 15 11 H 0.000000 12 H 2.494619 0.000000 13 H 5.560939 3.698302 0.000000 14 H 6.023563 4.957775 2.177854 0.000000 15 S 5.684806 4.400738 2.481337 2.479322 0.000000 16 O 5.343827 4.437122 3.676590 3.675776 1.423990 17 O 7.034183 5.516681 2.748848 2.743437 1.425527 18 H 5.915956 5.556595 3.737630 1.798340 2.964447 19 H 4.781425 2.488071 1.796878 3.737904 2.973925 16 17 18 19 16 O 0.000000 17 O 2.567770 0.000000 18 H 3.597808 3.570852 0.000000 19 H 3.606628 3.585298 4.931239 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 -0.656719 0.729815 -0.647784 2 6 0 -0.655576 -0.730567 -0.646173 3 6 0 -1.801391 -1.414220 -0.060488 4 6 0 -2.851621 -0.724812 0.446976 5 6 0 -2.850815 0.723120 0.449425 6 6 0 -1.801285 1.412984 -0.058704 7 6 0 0.482936 1.413505 -0.997181 8 6 0 0.487452 -1.413975 -0.988557 9 1 0 -1.784893 -2.503976 -0.063517 10 1 0 -3.718793 -1.232840 0.867703 11 1 0 -3.715870 1.230712 0.875008 12 1 0 -1.783702 2.502736 -0.058700 13 1 0 1.174792 1.087312 -1.767889 14 1 0 1.176479 -1.090536 -1.763181 15 16 0 1.811395 0.001202 0.370367 16 8 0 1.413407 0.004771 1.737605 17 8 0 3.129517 -0.003478 -0.172459 18 1 0 0.608028 -2.464645 -0.751888 19 1 0 0.600357 2.466557 -0.769650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047896 0.7012960 0.6547872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7125787124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 -0.032707 -0.003753 -0.003036 Ang= -3.79 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) = 0.400871327298E-02 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327048 -0.000082844 -0.000092975 2 6 0.000600247 -0.000356025 0.000098231 3 6 -0.000037066 -0.000021187 0.000059999 4 6 -0.000020377 -0.000087360 -0.000056038 5 6 -0.000018168 0.000070842 -0.000028490 6 6 -0.000007344 0.000032704 0.000026721 7 6 -0.000180852 -0.000342213 -0.000196993 8 6 -0.000735181 0.000883477 -0.000073275 9 1 0.000015704 -0.000013696 0.000038895 10 1 0.000013164 -0.000006270 0.000041348 11 1 -0.000014071 0.000003578 -0.000020849 12 1 0.000001303 0.000006431 0.000008489 13 1 0.000102082 0.000126041 0.000013238 14 1 0.000216368 -0.000249287 0.000048267 15 16 -0.000145007 -0.000002815 0.000244163 16 8 0.000100636 -0.000004292 0.000021562 17 8 -0.000005226 0.000048962 -0.000094168 18 1 -0.000146314 0.000006707 -0.000116631 19 1 -0.000066947 -0.000012752 0.000078507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883477 RMS 0.000207306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776925 RMS 0.000102044 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04931 0.00458 0.00576 0.01138 0.01175 Eigenvalues --- 0.01268 0.01426 0.01835 0.01965 0.02044 Eigenvalues --- 0.02377 0.02729 0.02741 0.02780 0.03019 Eigenvalues --- 0.03172 0.03401 0.03949 0.04342 0.05325 Eigenvalues --- 0.05833 0.06333 0.06868 0.08019 0.10093 Eigenvalues --- 0.10719 0.10874 0.10970 0.11088 0.13471 Eigenvalues --- 0.14612 0.15367 0.15530 0.24050 0.24115 Eigenvalues --- 0.24940 0.25598 0.26308 0.26422 0.27645 Eigenvalues --- 0.28102 0.30042 0.35812 0.37309 0.44707 Eigenvalues --- 0.47996 0.49241 0.51460 0.53713 0.54498 Eigenvalues --- 0.71415 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.64859 -0.48624 0.26133 0.24444 -0.17231 D22 A31 A22 D44 D38 1 -0.16925 0.16241 0.14580 -0.11540 -0.09753 RFO step: Lambda0=3.203192343D-07 Lambda=-2.16474997D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00689734 RMS(Int)= 0.00002105 Iteration 2 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75973 -0.00018 0.00000 -0.00097 -0.00097 2.75875 R2 2.75393 0.00005 0.00000 0.00042 0.00042 2.75434 R3 2.59679 -0.00028 0.00000 -0.00142 -0.00143 2.59536 R4 2.75362 0.00007 0.00000 0.00005 0.00005 2.75367 R5 2.59848 -0.00078 0.00000 -0.00418 -0.00418 2.59431 R6 2.56041 -0.00001 0.00000 0.00030 0.00030 2.56071 R7 2.05958 0.00001 0.00000 0.00004 0.00004 2.05962 R8 2.73620 0.00008 0.00000 0.00026 0.00026 2.73646 R9 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05890 R10 2.56030 0.00002 0.00000 0.00034 0.00034 2.56064 R11 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05891 R12 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R13 2.05195 0.00003 0.00000 -0.00041 -0.00041 2.05154 R14 4.48371 -0.00006 0.00000 0.00603 0.00603 4.48974 R15 2.04796 0.00000 0.00000 0.00063 0.00063 2.04858 R16 2.05226 0.00003 0.00000 -0.00002 -0.00002 2.05224 R17 4.47280 0.00004 0.00000 -0.00785 -0.00785 4.46495 R18 2.04794 -0.00004 0.00000 0.00131 0.00131 2.04925 R19 2.69095 -0.00001 0.00000 -0.00024 -0.00024 2.69071 R20 2.69385 0.00003 0.00000 0.00034 0.00034 2.69419 A1 2.05890 0.00001 0.00000 -0.00034 -0.00034 2.05857 A2 2.09112 0.00003 0.00000 0.00068 0.00067 2.09179 A3 2.11871 -0.00003 0.00000 -0.00058 -0.00057 2.11813 A4 2.05895 0.00005 0.00000 0.00065 0.00064 2.05960 A5 2.09137 -0.00004 0.00000 -0.00192 -0.00192 2.08945 A6 2.11829 0.00000 0.00000 0.00146 0.00148 2.11977 A7 2.11920 -0.00001 0.00000 -0.00020 -0.00020 2.11900 A8 2.04440 0.00001 0.00000 0.00001 0.00002 2.04441 A9 2.11945 0.00000 0.00000 0.00018 0.00018 2.11963 A10 2.10485 -0.00003 0.00000 -0.00023 -0.00023 2.10461 A11 2.12270 0.00001 0.00000 0.00014 0.00014 2.12284 A12 2.05564 0.00002 0.00000 0.00009 0.00009 2.05573 A13 2.10479 -0.00001 0.00000 -0.00004 -0.00004 2.10475 A14 2.05567 0.00000 0.00000 -0.00004 -0.00004 2.05563 A15 2.12271 0.00000 0.00000 0.00008 0.00008 2.12279 A16 2.11918 0.00000 0.00000 0.00011 0.00010 2.11928 A17 2.04436 0.00000 0.00000 -0.00006 -0.00006 2.04430 A18 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A19 2.16450 0.00007 0.00000 0.00509 0.00508 2.16958 A20 1.59245 -0.00004 0.00000 -0.00007 -0.00008 1.59237 A21 2.11756 -0.00002 0.00000 -0.00349 -0.00349 2.11407 A22 1.44400 0.00008 0.00000 -0.00240 -0.00239 1.44160 A23 1.95183 -0.00003 0.00000 -0.00037 -0.00038 1.95146 A24 1.97873 -0.00004 0.00000 0.00034 0.00034 1.97907 A25 2.16154 0.00022 0.00000 0.00885 0.00884 2.17038 A26 1.59565 0.00007 0.00000 0.00116 0.00115 1.59680 A27 2.11759 -0.00015 0.00000 -0.00382 -0.00382 2.11378 A28 1.44704 0.00004 0.00000 0.00736 0.00734 1.45438 A29 1.95403 -0.00009 0.00000 -0.00648 -0.00648 1.94755 A30 1.97365 0.00002 0.00000 -0.00175 -0.00175 1.97191 A31 1.27844 -0.00020 0.00000 -0.00154 -0.00154 1.27690 A32 1.97733 0.00012 0.00000 0.00797 0.00797 1.98530 A33 1.87569 -0.00005 0.00000 -0.00592 -0.00593 1.86976 A34 1.97841 0.00006 0.00000 0.00358 0.00357 1.98198 A35 1.87195 0.00004 0.00000 -0.00409 -0.00409 1.86786 A36 2.24471 -0.00004 0.00000 -0.00064 -0.00064 2.24408 D1 0.00421 -0.00002 0.00000 -0.00645 -0.00645 -0.00224 D2 -2.95733 -0.00008 0.00000 -0.00781 -0.00781 -2.96514 D3 2.96652 0.00001 0.00000 -0.00801 -0.00801 2.95851 D4 0.00498 -0.00005 0.00000 -0.00937 -0.00937 -0.00439 D5 -0.02616 0.00001 0.00000 0.00236 0.00236 -0.02380 D6 3.13178 0.00001 0.00000 0.00290 0.00289 3.13467 D7 -2.98549 -0.00003 0.00000 0.00380 0.00380 -2.98168 D8 0.17245 -0.00002 0.00000 0.00434 0.00434 0.17679 D9 0.63674 -0.00004 0.00000 0.00317 0.00316 0.63990 D10 -0.79563 -0.00010 0.00000 0.00649 0.00649 -0.78914 D11 -2.86447 -0.00002 0.00000 0.00737 0.00737 -2.85710 D12 -2.69043 0.00000 0.00000 0.00159 0.00158 -2.68885 D13 2.16039 -0.00007 0.00000 0.00491 0.00491 2.16530 D14 0.09155 0.00002 0.00000 0.00579 0.00579 0.09734 D15 0.02110 0.00002 0.00000 0.00575 0.00575 0.02685 D16 -3.13815 0.00002 0.00000 0.00553 0.00553 -3.13262 D17 2.97972 0.00007 0.00000 0.00676 0.00676 2.98648 D18 -0.17952 0.00007 0.00000 0.00654 0.00654 -0.17298 D19 -0.64641 0.00006 0.00000 -0.00075 -0.00076 -0.64717 D20 0.79199 0.00014 0.00000 0.00835 0.00836 0.80035 D21 2.85689 0.00016 0.00000 0.00567 0.00567 2.86257 D22 2.68149 0.00000 0.00000 -0.00205 -0.00206 2.67943 D23 -2.16329 0.00008 0.00000 0.00705 0.00706 -2.15623 D24 -0.09839 0.00010 0.00000 0.00437 0.00437 -0.09401 D25 -0.02525 0.00000 0.00000 -0.00071 -0.00071 -0.02596 D26 3.12006 0.00001 0.00000 0.00001 0.00001 3.12007 D27 3.13476 0.00000 0.00000 -0.00048 -0.00048 3.13428 D28 -0.00312 0.00001 0.00000 0.00024 0.00024 -0.00288 D29 0.00286 -0.00002 0.00000 -0.00369 -0.00369 -0.00083 D30 -3.13438 -0.00001 0.00000 -0.00338 -0.00338 -3.13776 D31 3.14088 -0.00003 0.00000 -0.00439 -0.00438 3.13649 D32 0.00363 -0.00002 0.00000 -0.00407 -0.00407 -0.00044 D33 0.02324 0.00002 0.00000 0.00276 0.00276 0.02600 D34 -3.13540 0.00001 0.00000 0.00220 0.00220 -3.13320 D35 -3.12287 0.00001 0.00000 0.00243 0.00244 -3.12043 D36 0.00168 0.00000 0.00000 0.00187 0.00187 0.00355 D37 0.88111 -0.00002 0.00000 -0.00145 -0.00146 0.87965 D38 -1.01663 0.00001 0.00000 -0.00349 -0.00349 -1.02012 D39 2.68401 -0.00002 0.00000 -0.00484 -0.00483 2.67918 D40 -1.28568 -0.00008 0.00000 -0.00675 -0.00675 -1.29243 D41 3.09977 -0.00006 0.00000 -0.00878 -0.00878 3.09098 D42 0.51722 -0.00008 0.00000 -0.01013 -0.01013 0.50709 D43 3.06560 -0.00008 0.00000 -0.00535 -0.00536 3.06024 D44 1.16786 -0.00005 0.00000 -0.00739 -0.00739 1.16047 D45 -1.41469 -0.00008 0.00000 -0.00874 -0.00873 -1.42342 D46 -0.87912 -0.00014 0.00000 -0.00316 -0.00316 -0.88228 D47 1.01724 -0.00009 0.00000 0.00448 0.00448 1.02171 D48 -2.68691 -0.00003 0.00000 0.00262 0.00261 -2.68430 D49 1.28408 0.00007 0.00000 0.00522 0.00523 1.28931 D50 -3.10275 0.00012 0.00000 0.01286 0.01287 -3.08988 D51 -0.52371 0.00018 0.00000 0.01100 0.01100 -0.51271 D52 -3.06371 -0.00001 0.00000 0.00113 0.00113 -3.06257 D53 -1.16735 0.00003 0.00000 0.00876 0.00877 -1.15858 D54 1.41169 0.00010 0.00000 0.00690 0.00690 1.41859 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.028399 0.001800 NO RMS Displacement 0.006902 0.001200 NO Predicted change in Energy=-1.068601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835672 0.755155 -0.401334 2 6 0 -0.806333 -0.702288 -0.480163 3 6 0 -1.970961 -1.436904 -0.003342 4 6 0 -3.065557 -0.794367 0.471229 5 6 0 -3.095851 0.651364 0.547795 6 6 0 -2.029864 1.385674 0.147083 7 6 0 0.310332 1.475529 -0.633683 8 6 0 0.366966 -1.343494 -0.791511 9 1 0 -1.930434 -2.524539 -0.060819 10 1 0 -3.945916 -1.339467 0.810198 11 1 0 -3.997667 1.120302 0.940093 12 1 0 -2.034843 2.473982 0.205905 13 1 0 1.060285 1.210734 -1.372626 14 1 0 1.097856 -0.972302 -1.503838 15 16 0 1.576492 -0.000947 0.730723 16 8 0 1.102929 -0.091758 2.070452 17 8 0 2.923173 0.048039 0.265231 18 1 0 0.490334 -2.405487 -0.610087 19 1 0 0.390015 2.514075 -0.333240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459869 0.000000 3 C 2.500480 1.457181 0.000000 4 C 2.852152 2.453104 1.355069 0.000000 5 C 2.453574 2.851484 2.435157 1.448074 0.000000 6 C 1.457536 2.500011 2.827197 2.435223 1.355031 7 C 1.373407 2.452223 3.752851 4.215433 3.698272 8 C 2.450082 1.372848 2.468975 3.698413 4.214771 9 H 3.474313 2.181754 1.089906 2.136604 3.437291 10 H 3.940669 3.453694 2.138174 1.089525 2.180567 11 H 3.454124 3.939996 3.396602 2.180508 1.089529 12 H 2.181998 3.473991 3.917000 3.437276 2.136483 13 H 2.178442 2.817872 4.251279 4.943966 4.612415 14 H 2.817473 2.178705 3.447460 4.611568 4.942941 15 S 2.769798 2.763328 3.896825 4.716510 4.721203 16 O 3.253484 3.244020 3.944469 4.519673 4.527744 17 O 3.882427 3.876574 5.121498 6.051196 6.055782 18 H 3.433879 2.144554 2.713718 4.050841 4.852396 19 H 2.144934 3.434797 4.614464 4.851179 4.049342 6 7 8 9 10 6 C 0.000000 7 C 2.468640 0.000000 8 C 3.751548 2.824005 0.000000 9 H 3.916998 4.620578 2.684552 0.000000 10 H 3.396670 5.303266 4.600699 2.495042 0.000000 11 H 2.138115 4.600197 5.302712 4.308148 2.463739 12 H 1.089907 2.683590 4.619160 5.006720 4.308104 13 H 3.448063 1.085626 2.709698 4.961602 6.027461 14 H 4.250674 2.714634 1.086000 3.696253 5.561403 15 S 3.907577 2.375868 2.362749 4.392447 5.682864 16 O 3.961887 3.224429 3.209254 4.434189 5.351247 17 O 5.131843 3.110099 3.096331 5.502906 7.028979 18 H 4.614933 3.885259 1.084418 2.485153 4.778485 19 H 2.712898 1.084064 3.884763 5.553947 5.912489 11 12 13 14 15 11 H 0.000000 12 H 2.494827 0.000000 13 H 5.562349 3.696940 0.000000 14 H 6.026288 4.961239 2.187298 0.000000 15 S 5.689664 4.409359 2.481677 2.483120 0.000000 16 O 5.363103 4.461520 3.681452 3.681159 1.423861 17 O 7.035852 5.520022 2.739487 2.739066 1.425704 18 H 5.914084 5.554419 3.739433 1.794963 2.959615 19 H 4.776582 2.484395 1.796743 3.745152 2.977429 16 17 18 19 16 O 0.000000 17 O 2.567422 0.000000 18 H 3.593592 3.564362 0.000000 19 H 3.616123 3.585581 4.928367 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 -0.659115 0.738751 -0.640021 2 6 0 -0.653359 -0.721046 -0.653240 3 6 0 -1.794456 -1.415099 -0.070519 4 6 0 -2.848336 -0.734769 0.442025 5 6 0 -2.855339 0.713241 0.453588 6 6 0 -1.807827 1.411969 -0.047019 7 6 0 0.478798 1.429924 -0.977186 8 6 0 0.489477 -1.393891 -1.008085 9 1 0 -1.771482 -2.504720 -0.080213 10 1 0 -3.712147 -1.250190 0.860640 11 1 0 -3.724293 1.213444 0.879954 12 1 0 -1.795234 2.501768 -0.038257 13 1 0 1.176707 1.120322 -1.748971 14 1 0 1.178132 -1.066734 -1.781466 15 16 0 1.810508 -0.002899 0.371263 16 8 0 1.422184 -0.025636 1.740959 17 8 0 3.125295 0.003983 -0.180028 18 1 0 0.610671 -2.448388 -0.786019 19 1 0 0.590642 2.479627 -0.730588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039263 0.7011552 0.6549404 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7136360611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006542 -0.000335 -0.000793 Ang= -0.76 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) = 0.401040105857E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335854 0.000063038 0.000288485 2 6 -0.000932885 0.000740089 -0.000044506 3 6 -0.000322830 0.000040011 0.000111918 4 6 0.000202696 -0.000104070 -0.000124301 5 6 0.000210737 0.000136207 -0.000086973 6 6 -0.000267335 -0.000075677 0.000127801 7 6 0.000202835 0.000441609 0.000047314 8 6 0.001052423 -0.001671732 -0.000425275 9 1 -0.000014256 0.000009598 0.000029229 10 1 0.000018644 -0.000001306 0.000010458 11 1 0.000016816 0.000001892 0.000007371 12 1 -0.000024453 -0.000013552 -0.000010136 13 1 -0.000012807 -0.000072699 0.000032975 14 1 -0.000032991 0.000346207 0.000193131 15 16 0.000254900 0.000112067 0.000018394 16 8 -0.000077022 0.000013405 0.000023296 17 8 -0.000010906 0.000025637 -0.000022514 18 1 0.000022272 -0.000048945 -0.000026756 19 1 0.000050017 0.000058221 -0.000149913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671732 RMS 0.000339677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418004 RMS 0.000173701 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04880 -0.00011 0.00480 0.01123 0.01154 Eigenvalues --- 0.01277 0.01430 0.01869 0.01961 0.02329 Eigenvalues --- 0.02437 0.02723 0.02730 0.02847 0.03027 Eigenvalues --- 0.03329 0.03401 0.04200 0.04363 0.05171 Eigenvalues --- 0.05788 0.06326 0.06865 0.08032 0.10111 Eigenvalues --- 0.10736 0.10895 0.10971 0.11159 0.13486 Eigenvalues --- 0.14612 0.15371 0.15529 0.24050 0.24127 Eigenvalues --- 0.24966 0.25669 0.26311 0.26422 0.27649 Eigenvalues --- 0.28102 0.30175 0.35928 0.37813 0.44707 Eigenvalues --- 0.48002 0.50083 0.51464 0.53757 0.54628 Eigenvalues --- 0.71549 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.65631 -0.47552 0.25628 0.24053 -0.17546 D22 A31 A22 D44 D38 1 -0.17205 0.16384 0.14487 -0.11193 -0.10186 RFO step: Lambda0=3.086054346D-07 Lambda=-1.64735591D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.13136092 RMS(Int)= 0.01118388 Iteration 2 RMS(Cart)= 0.01273331 RMS(Int)= 0.00150444 Iteration 3 RMS(Cart)= 0.00018165 RMS(Int)= 0.00149571 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00149571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 0.00032 0.00000 -0.00231 -0.00405 2.75470 R2 2.75434 0.00007 0.00000 0.00373 0.00329 2.75764 R3 2.59536 0.00047 0.00000 -0.00416 -0.00596 2.58941 R4 2.75367 0.00012 0.00000 -0.00052 -0.00099 2.75268 R5 2.59431 0.00142 0.00000 0.04830 0.04928 2.64359 R6 2.56071 -0.00025 0.00000 0.00112 0.00160 2.56231 R7 2.05962 -0.00001 0.00000 0.00047 0.00047 2.06010 R8 2.73646 0.00003 0.00000 -0.00615 -0.00523 2.73124 R9 2.05890 -0.00001 0.00000 -0.00027 -0.00027 2.05864 R10 2.56064 -0.00027 0.00000 -0.00181 -0.00140 2.55924 R11 2.05891 -0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05963 -0.00001 0.00000 -0.00016 -0.00016 2.05947 R13 2.05154 -0.00001 0.00000 -0.00328 -0.00328 2.04825 R14 4.48974 0.00015 0.00000 0.08621 0.08768 4.57742 R15 2.04858 0.00002 0.00000 0.00276 0.00276 2.05134 R16 2.05224 -0.00003 0.00000 -0.00699 -0.00699 2.04526 R17 4.46495 0.00029 0.00000 -0.07162 -0.07211 4.39284 R18 2.04925 0.00005 0.00000 -0.00326 -0.00326 2.04599 R19 2.69071 0.00005 0.00000 -0.00422 -0.00422 2.68649 R20 2.69419 0.00000 0.00000 0.00398 0.00398 2.69817 A1 2.05857 -0.00004 0.00000 -0.00151 -0.00186 2.05670 A2 2.09179 0.00001 0.00000 0.03184 0.02783 2.11962 A3 2.11813 0.00003 0.00000 -0.02306 -0.01965 2.09848 A4 2.05960 -0.00010 0.00000 -0.00494 -0.00719 2.05241 A5 2.08945 0.00007 0.00000 0.04066 0.03941 2.12885 A6 2.11977 0.00002 0.00000 -0.03840 -0.03496 2.08481 A7 2.11900 -0.00001 0.00000 0.00516 0.00324 2.12224 A8 2.04441 0.00003 0.00000 0.00008 0.00104 2.04546 A9 2.11963 -0.00002 0.00000 -0.00519 -0.00425 2.11538 A10 2.10461 0.00008 0.00000 -0.00193 -0.00242 2.10220 A11 2.12284 -0.00005 0.00000 -0.00023 -0.00004 2.12280 A12 2.05573 -0.00003 0.00000 0.00209 0.00227 2.05800 A13 2.10475 0.00007 0.00000 -0.00248 -0.00302 2.10173 A14 2.05563 -0.00003 0.00000 0.00191 0.00217 2.05780 A15 2.12279 -0.00004 0.00000 0.00059 0.00086 2.12365 A16 2.11928 -0.00001 0.00000 0.00412 0.00234 2.12162 A17 2.04430 0.00002 0.00000 -0.00030 0.00058 2.04488 A18 2.11948 -0.00002 0.00000 -0.00389 -0.00298 2.11650 A19 2.16958 -0.00001 0.00000 0.02621 0.02376 2.19334 A20 1.59237 0.00001 0.00000 0.02531 0.02218 1.61455 A21 2.11407 0.00000 0.00000 -0.01404 -0.01370 2.10037 A22 1.44160 -0.00009 0.00000 -0.11068 -0.10692 1.33468 A23 1.95146 0.00000 0.00000 -0.00152 0.00016 1.95161 A24 1.97907 0.00010 0.00000 0.05618 0.05607 2.03514 A25 2.17038 -0.00024 0.00000 -0.02716 -0.02673 2.14366 A26 1.59680 -0.00023 0.00000 0.02107 0.02017 1.61697 A27 2.11378 0.00019 0.00000 -0.01794 -0.01830 2.09548 A28 1.45438 -0.00017 0.00000 -0.02310 -0.02398 1.43040 A29 1.94755 0.00011 0.00000 0.04263 0.04266 1.99021 A30 1.97191 0.00019 0.00000 0.00291 0.00497 1.97688 A31 1.27690 0.00033 0.00000 0.04838 0.04473 1.32163 A32 1.98530 -0.00015 0.00000 0.12889 0.12942 2.11472 A33 1.86976 -0.00003 0.00000 -0.13915 -0.13892 1.73084 A34 1.98198 -0.00004 0.00000 0.02159 0.01452 1.99651 A35 1.86786 -0.00011 0.00000 -0.06577 -0.06332 1.80454 A36 2.24408 0.00010 0.00000 0.01444 0.01611 2.26019 D1 -0.00224 0.00000 0.00000 -0.12420 -0.12483 -0.12707 D2 -2.96514 0.00004 0.00000 -0.10360 -0.10455 -3.06969 D3 2.95851 0.00003 0.00000 -0.08243 -0.08250 2.87601 D4 -0.00439 0.00007 0.00000 -0.06183 -0.06222 -0.06661 D5 -0.02380 0.00000 0.00000 0.05353 0.05415 0.03035 D6 3.13467 0.00001 0.00000 0.05798 0.05795 -3.09056 D7 -2.98168 -0.00002 0.00000 0.00507 0.00720 -2.97448 D8 0.17679 -0.00001 0.00000 0.00952 0.01100 0.18779 D9 0.63990 -0.00002 0.00000 0.00931 0.00837 0.64827 D10 -0.78914 0.00008 0.00000 0.12818 0.12632 -0.66282 D11 -2.85710 -0.00005 0.00000 0.04689 0.04705 -2.81005 D12 -2.68885 0.00000 0.00000 0.05509 0.05374 -2.63510 D13 2.16530 0.00010 0.00000 0.17396 0.17169 2.33699 D14 0.09734 -0.00003 0.00000 0.09266 0.09242 0.18976 D15 0.02685 0.00000 0.00000 0.11445 0.11519 0.14204 D16 -3.13262 0.00002 0.00000 0.11752 0.11766 -3.01496 D17 2.98648 -0.00004 0.00000 0.10206 0.10338 3.08986 D18 -0.17298 -0.00002 0.00000 0.10513 0.10584 -0.06714 D19 -0.64717 0.00014 0.00000 -0.00420 -0.00463 -0.65180 D20 0.80035 -0.00021 0.00000 -0.01618 -0.01868 0.78167 D21 2.86257 -0.00007 0.00000 -0.00424 -0.00529 2.85728 D22 2.67943 0.00020 0.00000 0.01324 0.01292 2.69235 D23 -2.15623 -0.00015 0.00000 0.00126 -0.00113 -2.15736 D24 -0.09401 -0.00001 0.00000 0.01320 0.01226 -0.08175 D25 -0.02596 -0.00001 0.00000 -0.02876 -0.02886 -0.05482 D26 3.12007 0.00001 0.00000 -0.01162 -0.01196 3.10811 D27 3.13428 -0.00003 0.00000 -0.03202 -0.03148 3.10280 D28 -0.00288 -0.00001 0.00000 -0.01488 -0.01458 -0.01746 D29 -0.00083 0.00001 0.00000 -0.04794 -0.04841 -0.04923 D30 -3.13776 0.00001 0.00000 -0.05202 -0.05202 3.09340 D31 3.13649 -0.00001 0.00000 -0.06444 -0.06470 3.07180 D32 -0.00044 -0.00001 0.00000 -0.06852 -0.06831 -0.06875 D33 0.02600 0.00000 0.00000 0.03370 0.03395 0.05995 D34 -3.13320 -0.00001 0.00000 0.02910 0.03003 -3.10317 D35 -3.12043 -0.00001 0.00000 0.03795 0.03771 -3.08273 D36 0.00355 -0.00002 0.00000 0.03334 0.03379 0.03734 D37 0.87965 0.00008 0.00000 -0.09175 -0.09202 0.78763 D38 -1.02012 -0.00002 0.00000 -0.11125 -0.11434 -1.13446 D39 2.67918 0.00004 0.00000 -0.11718 -0.11835 2.56082 D40 -1.29243 0.00008 0.00000 -0.12159 -0.12153 -1.41397 D41 3.09098 -0.00002 0.00000 -0.14109 -0.14385 2.94713 D42 0.50709 0.00005 0.00000 -0.14702 -0.14786 0.35923 D43 3.06024 0.00012 0.00000 -0.07553 -0.07390 2.98634 D44 1.16047 0.00002 0.00000 -0.09504 -0.09622 1.06425 D45 -1.42342 0.00009 0.00000 -0.10097 -0.10023 -1.52365 D46 -0.88228 0.00018 0.00000 0.08686 0.08579 -0.79648 D47 1.02171 0.00014 0.00000 0.24276 0.24295 1.26467 D48 -2.68430 0.00011 0.00000 0.20866 0.20835 -2.47595 D49 1.28931 -0.00002 0.00000 0.05799 0.05719 1.34651 D50 -3.08988 -0.00007 0.00000 0.21389 0.21435 -2.87553 D51 -0.51271 -0.00010 0.00000 0.17979 0.17975 -0.33296 D52 -3.06257 0.00003 0.00000 0.09498 0.09397 -2.96860 D53 -1.15858 -0.00001 0.00000 0.25087 0.25113 -0.90745 D54 1.41859 -0.00004 0.00000 0.21677 0.21653 1.63512 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.648794 0.001800 NO RMS Displacement 0.135932 0.001200 NO Predicted change in Energy=-8.190643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839184 0.775942 -0.352833 2 6 0 -0.802876 -0.679021 -0.434817 3 6 0 -1.954577 -1.412377 0.072752 4 6 0 -3.090214 -0.776667 0.453162 5 6 0 -3.165298 0.666467 0.427889 6 6 0 -2.084110 1.403366 0.078438 7 6 0 0.294255 1.529377 -0.511739 8 6 0 0.368054 -1.373902 -0.755853 9 1 0 -1.872024 -2.498335 0.120920 10 1 0 -3.962722 -1.326693 0.803820 11 1 0 -4.112276 1.132580 0.698159 12 1 0 -2.114670 2.492710 0.088893 13 1 0 1.101163 1.318909 -1.204137 14 1 0 1.084855 -1.011844 -1.481449 15 16 0 1.658450 -0.078834 0.679901 16 8 0 1.446255 -0.344033 2.060362 17 8 0 2.883055 0.087376 -0.035198 18 1 0 0.440786 -2.435516 -0.556078 19 1 0 0.326361 2.553801 -0.154129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457724 0.000000 3 C 2.492782 1.456657 0.000000 4 C 2.850852 2.455596 1.355917 0.000000 5 C 2.456077 2.852304 2.431781 1.445307 0.000000 6 C 1.459279 2.498264 2.818726 2.430063 1.354290 7 C 1.370256 2.467111 3.748705 4.207553 3.687278 8 C 2.498335 1.398928 2.466309 3.711876 4.248403 9 H 3.465847 2.182161 1.090157 2.135067 3.432603 10 H 3.938960 3.455188 2.138796 1.089385 2.179425 11 H 3.456140 3.939247 3.394644 2.179418 1.089530 12 H 2.183867 3.472024 3.908400 3.431210 2.133987 13 H 2.187345 2.865125 4.292774 4.970484 4.614312 14 H 2.858650 2.183973 3.437166 4.607519 4.952383 15 S 2.834671 2.767842 3.898837 4.805017 4.887487 16 O 3.507291 3.375904 4.081374 4.832165 4.995248 17 O 3.798694 3.785914 5.065924 6.055163 6.093633 18 H 3.463105 2.155615 2.679553 4.029678 4.857400 19 H 2.135126 3.435855 4.580908 4.809761 4.011540 6 7 8 9 10 6 C 0.000000 7 C 2.453734 0.000000 8 C 3.797679 2.914458 0.000000 9 H 3.907692 4.616870 2.655378 0.000000 10 H 3.392430 5.292417 4.603306 2.492010 0.000000 11 H 2.137952 4.586810 5.335725 4.305285 2.466080 12 H 1.089823 2.663023 4.672066 4.997043 4.302819 13 H 3.434835 1.083887 2.826594 5.016669 6.055908 14 H 4.278881 2.832524 1.082303 3.677007 5.549741 15 S 4.070065 2.422267 2.324589 4.316329 5.759347 16 O 4.409638 3.384150 3.186569 4.406068 5.639286 17 O 5.139793 3.001390 2.996650 5.414892 7.040469 18 H 4.638397 3.967848 1.082694 2.410677 4.740221 19 H 2.681037 1.085523 3.973746 5.516578 5.862775 11 12 13 14 15 11 H 0.000000 12 H 2.492306 0.000000 13 H 5.552783 3.659414 0.000000 14 H 6.029878 4.998483 2.347248 0.000000 15 S 5.896537 4.604190 2.411193 2.423005 0.000000 16 O 5.910437 4.961249 3.679867 3.622293 1.421630 17 O 7.110902 5.547818 2.461347 2.556061 1.427812 18 H 5.919020 5.588717 3.866754 1.816034 2.926483 19 H 4.737908 2.453859 1.796606 3.879551 3.066078 16 17 18 19 16 O 0.000000 17 O 2.577184 0.000000 18 H 3.497289 3.549786 0.000000 19 H 3.815177 3.554445 5.006789 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 -0.710733 0.833376 -0.456820 2 6 0 -0.651652 -0.607114 -0.672356 3 6 0 -1.756261 -1.410880 -0.166738 4 6 0 -2.878712 -0.839715 0.335640 5 6 0 -2.982762 0.597631 0.445745 6 6 0 -1.939013 1.389069 0.101774 7 6 0 0.396389 1.625533 -0.612923 8 6 0 0.510748 -1.241637 -1.123139 9 1 0 -1.650199 -2.494450 -0.222139 10 1 0 -3.717702 -1.440079 0.685522 11 1 0 -3.920366 1.014393 0.812194 12 1 0 -1.989702 2.472045 0.212716 13 1 0 1.163746 1.497604 -1.367648 14 1 0 1.175226 -0.798744 -1.853683 15 16 0 1.860757 -0.048820 0.346003 16 8 0 1.737685 -0.441426 1.706791 17 8 0 3.036392 0.210569 -0.421622 18 1 0 0.615729 -2.314754 -1.025037 19 1 0 0.430510 2.614383 -0.166414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0225306 0.6804829 0.6256566 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 336.1906752860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996749 -0.078757 -0.012169 -0.011856 Ang= -9.24 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) = 0.704430082777E-02 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162264 -0.002469153 -0.001971294 2 6 0.017592532 -0.012582086 -0.002098868 3 6 -0.001519784 0.000066231 -0.000637175 4 6 0.001030759 -0.001991792 0.000665191 5 6 -0.000725571 0.001372457 -0.000597866 6 6 -0.000419677 -0.000144172 0.002064728 7 6 0.001498899 -0.001116269 -0.000059567 8 6 -0.020301643 0.017898420 0.006591245 9 1 -0.000351641 -0.000164909 -0.000848145 10 1 -0.000127624 -0.000081441 -0.000241689 11 1 0.000153027 0.000059754 0.000707017 12 1 0.000128516 0.000098720 -0.000376388 13 1 -0.000631436 0.000119756 -0.001626439 14 1 0.000260326 -0.001423304 -0.003102722 15 16 0.000280389 0.000327277 0.001254021 16 8 -0.000651369 0.000494843 -0.000205735 17 8 0.001714753 -0.000921548 0.002169634 18 1 0.001268191 0.000424424 -0.000649841 19 1 0.000639089 0.000032793 -0.001036110 ------------------------------------------------------------------- Cartesian Forces: Max 0.020301643 RMS 0.004790665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021660910 RMS 0.002360968 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04947 0.00169 0.00550 0.00661 0.01134 Eigenvalues --- 0.01268 0.01442 0.01866 0.01938 0.02331 Eigenvalues --- 0.02455 0.02701 0.02732 0.02828 0.03025 Eigenvalues --- 0.03337 0.03399 0.04286 0.04850 0.05085 Eigenvalues --- 0.05706 0.06336 0.06878 0.08031 0.10132 Eigenvalues --- 0.10750 0.10922 0.10972 0.11512 0.13260 Eigenvalues --- 0.14659 0.15352 0.15540 0.24050 0.24148 Eigenvalues --- 0.25122 0.25769 0.26310 0.26425 0.27649 Eigenvalues --- 0.28101 0.30438 0.36442 0.38229 0.44708 Eigenvalues --- 0.48006 0.50467 0.51451 0.53744 0.54747 Eigenvalues --- 0.71811 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.64385 -0.49286 0.24659 0.22435 -0.18112 D22 A31 A22 D44 D38 1 -0.17969 0.16434 0.13996 -0.11869 -0.10866 RFO step: Lambda0=5.566242427D-05 Lambda=-4.27134413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07633231 RMS(Int)= 0.00332102 Iteration 2 RMS(Cart)= 0.00366038 RMS(Int)= 0.00053786 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00053783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 -0.00183 0.00000 0.00008 -0.00039 2.75431 R2 2.75764 0.00110 0.00000 -0.00007 -0.00020 2.75743 R3 2.58941 0.00047 0.00000 0.01011 0.00940 2.59881 R4 2.75268 0.00084 0.00000 0.00389 0.00378 2.75646 R5 2.64359 -0.02166 0.00000 -0.05276 -0.05222 2.59137 R6 2.56231 -0.00078 0.00000 -0.00423 -0.00408 2.55823 R7 2.06010 0.00010 0.00000 -0.00008 -0.00008 2.06001 R8 2.73124 0.00150 0.00000 0.00533 0.00559 2.73683 R9 2.05864 0.00007 0.00000 0.00026 0.00026 2.05890 R10 2.55924 0.00040 0.00000 -0.00135 -0.00124 2.55800 R11 2.05891 0.00007 0.00000 -0.00010 -0.00010 2.05882 R12 2.05947 0.00009 0.00000 0.00026 0.00026 2.05973 R13 2.04825 0.00055 0.00000 0.00300 0.00300 2.05125 R14 4.57742 -0.00063 0.00000 -0.06308 -0.06249 4.51493 R15 2.05134 -0.00029 0.00000 -0.00276 -0.00276 2.04858 R16 2.04526 0.00178 0.00000 0.00768 0.00768 2.05293 R17 4.39284 0.00088 0.00000 0.04361 0.04326 4.43610 R18 2.04599 -0.00045 0.00000 0.00424 0.00424 2.05023 R19 2.68649 -0.00019 0.00000 0.00249 0.00249 2.68898 R20 2.69817 0.00028 0.00000 -0.00201 -0.00201 2.69617 A1 2.05670 -0.00005 0.00000 0.00179 0.00187 2.05857 A2 2.11962 -0.00057 0.00000 -0.01383 -0.01530 2.10432 A3 2.09848 0.00061 0.00000 0.00895 0.01003 2.10851 A4 2.05241 0.00044 0.00000 0.00435 0.00363 2.05603 A5 2.12885 0.00032 0.00000 -0.02529 -0.02554 2.10331 A6 2.08481 -0.00067 0.00000 0.02267 0.02362 2.10843 A7 2.12224 0.00026 0.00000 -0.00043 -0.00091 2.12133 A8 2.04546 -0.00010 0.00000 -0.00255 -0.00231 2.04315 A9 2.11538 -0.00016 0.00000 0.00301 0.00325 2.11863 A10 2.10220 -0.00025 0.00000 0.00152 0.00142 2.10362 A11 2.12280 0.00008 0.00000 0.00117 0.00121 2.12401 A12 2.05800 0.00018 0.00000 -0.00256 -0.00252 2.05548 A13 2.10173 -0.00038 0.00000 0.00138 0.00123 2.10297 A14 2.05780 0.00020 0.00000 -0.00216 -0.00209 2.05572 A15 2.12365 0.00018 0.00000 0.00078 0.00085 2.12450 A16 2.12162 0.00009 0.00000 -0.00035 -0.00086 2.12075 A17 2.04488 -0.00029 0.00000 -0.00252 -0.00226 2.04262 A18 2.11650 0.00020 0.00000 0.00285 0.00312 2.11962 A19 2.19334 -0.00080 0.00000 -0.01883 -0.02012 2.17322 A20 1.61455 -0.00145 0.00000 -0.01104 -0.01181 1.60274 A21 2.10037 0.00121 0.00000 0.01007 0.01024 2.11061 A22 1.33468 0.00263 0.00000 0.06887 0.07031 1.40499 A23 1.95161 -0.00062 0.00000 0.00031 0.00099 1.95260 A24 2.03514 -0.00072 0.00000 -0.03420 -0.03432 2.00082 A25 2.14366 0.00262 0.00000 0.02883 0.02909 2.17275 A26 1.61697 0.00317 0.00000 -0.00895 -0.00949 1.60749 A27 2.09548 -0.00228 0.00000 0.00741 0.00716 2.10264 A28 1.43040 0.00115 0.00000 0.02571 0.02534 1.45574 A29 1.99021 -0.00090 0.00000 -0.03559 -0.03553 1.95468 A30 1.97688 -0.00213 0.00000 -0.01238 -0.01157 1.96531 A31 1.32163 -0.00392 0.00000 -0.02750 -0.02863 1.29300 A32 2.11472 0.00148 0.00000 -0.07338 -0.07293 2.04179 A33 1.73084 0.00099 0.00000 0.08428 0.08427 1.81511 A34 1.99651 0.00060 0.00000 -0.00338 -0.00596 1.99055 A35 1.80454 0.00190 0.00000 0.03788 0.03893 1.84348 A36 2.26019 -0.00178 0.00000 -0.01513 -0.01468 2.24551 D1 -0.12707 0.00081 0.00000 0.06219 0.06190 -0.06517 D2 -3.06969 0.00036 0.00000 0.04946 0.04915 -3.02054 D3 2.87601 0.00080 0.00000 0.03751 0.03736 2.91337 D4 -0.06661 0.00035 0.00000 0.02478 0.02461 -0.04200 D5 0.03035 -0.00023 0.00000 -0.02568 -0.02547 0.00488 D6 -3.09056 -0.00016 0.00000 -0.02512 -0.02512 -3.11569 D7 -2.97448 -0.00013 0.00000 0.00057 0.00123 -2.97325 D8 0.18779 -0.00005 0.00000 0.00113 0.00157 0.18937 D9 0.64827 0.00007 0.00000 0.01158 0.01117 0.65944 D10 -0.66282 -0.00225 0.00000 -0.06846 -0.06914 -0.73197 D11 -2.81005 -0.00084 0.00000 -0.02250 -0.02254 -2.83260 D12 -2.63510 0.00000 0.00000 -0.01431 -0.01479 -2.64990 D13 2.33699 -0.00232 0.00000 -0.09435 -0.09511 2.24188 D14 0.18976 -0.00090 0.00000 -0.04839 -0.04851 0.14125 D15 0.14204 -0.00089 0.00000 -0.06061 -0.06036 0.08167 D16 -3.01496 -0.00084 0.00000 -0.05820 -0.05816 -3.07312 D17 3.08986 -0.00034 0.00000 -0.05384 -0.05338 3.03648 D18 -0.06714 -0.00028 0.00000 -0.05142 -0.05118 -0.11832 D19 -0.65180 -0.00148 0.00000 -0.00308 -0.00328 -0.65508 D20 0.78167 0.00182 0.00000 0.02053 0.01963 0.80130 D21 2.85728 0.00057 0.00000 0.00212 0.00168 2.85896 D22 2.69235 -0.00207 0.00000 -0.01388 -0.01400 2.67836 D23 -2.15736 0.00123 0.00000 0.00973 0.00891 -2.14845 D24 -0.08175 -0.00002 0.00000 -0.00868 -0.00904 -0.09079 D25 -0.05482 0.00045 0.00000 0.01927 0.01923 -0.03559 D26 3.10811 0.00022 0.00000 0.01187 0.01174 3.11986 D27 3.10280 0.00039 0.00000 0.01680 0.01698 3.11978 D28 -0.01746 0.00016 0.00000 0.00941 0.00949 -0.00796 D29 -0.04923 0.00023 0.00000 0.02083 0.02066 -0.02857 D30 3.09340 0.00021 0.00000 0.02144 0.02142 3.11482 D31 3.07180 0.00046 0.00000 0.02800 0.02790 3.09970 D32 -0.06875 0.00043 0.00000 0.02861 0.02866 -0.04009 D33 0.05995 -0.00030 0.00000 -0.01676 -0.01670 0.04325 D34 -3.10317 -0.00039 0.00000 -0.01741 -0.01713 -3.12030 D35 -3.08273 -0.00028 0.00000 -0.01740 -0.01749 -3.10022 D36 0.03734 -0.00037 0.00000 -0.01805 -0.01792 0.01942 D37 0.78763 -0.00119 0.00000 0.05026 0.05001 0.83764 D38 -1.13446 0.00034 0.00000 0.06574 0.06463 -1.06983 D39 2.56082 0.00012 0.00000 0.06738 0.06690 2.62772 D40 -1.41397 -0.00043 0.00000 0.07519 0.07495 -1.33901 D41 2.94713 0.00110 0.00000 0.09067 0.08957 3.03670 D42 0.35923 0.00088 0.00000 0.09231 0.09184 0.45107 D43 2.98634 -0.00098 0.00000 0.04082 0.04132 3.02766 D44 1.06425 0.00054 0.00000 0.05630 0.05594 1.12019 D45 -1.52365 0.00033 0.00000 0.05794 0.05821 -1.46544 D46 -0.79648 -0.00289 0.00000 -0.05647 -0.05708 -0.85356 D47 1.26467 -0.00277 0.00000 -0.14735 -0.14739 1.11727 D48 -2.47595 -0.00267 0.00000 -0.13071 -0.13086 -2.60681 D49 1.34651 -0.00073 0.00000 -0.02702 -0.02743 1.31908 D50 -2.87553 -0.00061 0.00000 -0.11790 -0.11775 -2.99327 D51 -0.33296 -0.00050 0.00000 -0.10127 -0.10121 -0.43417 D52 -2.96860 -0.00130 0.00000 -0.05564 -0.05615 -3.02476 D53 -0.90745 -0.00118 0.00000 -0.14652 -0.14647 -1.05392 D54 1.63512 -0.00107 0.00000 -0.12989 -0.12994 1.50518 Item Value Threshold Converged? Maximum Force 0.021661 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.381326 0.001800 NO RMS Displacement 0.076823 0.001200 NO Predicted change in Energy=-2.598742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835900 0.762570 -0.381266 2 6 0 -0.803088 -0.692312 -0.462526 3 6 0 -1.960941 -1.427716 0.033692 4 6 0 -3.072778 -0.788965 0.467833 5 6 0 -3.127535 0.658055 0.492606 6 6 0 -2.055709 1.392545 0.113079 7 6 0 0.308425 1.499941 -0.576353 8 6 0 0.359119 -1.345660 -0.783233 9 1 0 -1.897035 -2.515939 0.028001 10 1 0 -3.946534 -1.336137 0.820277 11 1 0 -4.053302 1.125598 0.826256 12 1 0 -2.073074 2.481924 0.144245 13 1 0 1.076982 1.261609 -1.304892 14 1 0 1.085570 -0.988833 -1.507894 15 16 0 1.609289 -0.035962 0.710900 16 8 0 1.244467 -0.205431 2.075806 17 8 0 2.914490 0.055867 0.142015 18 1 0 0.463015 -2.408800 -0.593431 19 1 0 0.369824 2.530951 -0.247047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457519 0.000000 3 C 2.497050 1.458655 0.000000 4 C 2.851640 2.454873 1.353759 0.000000 5 C 2.454825 2.852862 2.433513 1.448268 0.000000 6 C 1.459171 2.499402 2.822970 2.432954 1.353634 7 C 1.375229 2.460567 3.754111 4.214492 3.695573 8 C 2.456477 1.371292 2.461052 3.694995 4.218933 9 H 3.470176 2.182418 1.090112 2.135009 3.435728 10 H 3.940091 3.455625 2.137682 1.089525 2.180581 11 H 3.455658 3.940767 3.394929 2.180698 1.089479 12 H 2.182416 3.472292 3.912810 3.435524 2.135354 13 H 2.182027 2.839375 4.272382 4.956603 4.612292 14 H 2.833505 2.178933 3.442431 4.608178 4.946159 15 S 2.794535 2.761754 3.891289 4.748457 4.792370 16 O 3.361867 3.297372 3.992349 4.643779 4.729326 17 O 3.852100 3.840004 5.097311 6.055351 6.082073 18 H 3.433625 2.136933 2.689120 4.031374 4.845319 19 H 2.144518 3.436798 4.602426 4.835742 4.035634 6 7 8 9 10 6 C 0.000000 7 C 2.464950 0.000000 8 C 3.759327 2.853562 0.000000 9 H 3.912629 4.621319 2.667936 0.000000 10 H 3.394268 5.300810 4.594560 2.494009 0.000000 11 H 2.137817 4.596967 5.307262 4.306680 2.464057 12 H 1.089963 2.674900 4.628842 5.002313 4.306328 13 H 3.441153 1.085473 2.754144 4.989113 6.041551 14 H 4.262177 2.768704 1.086366 3.686049 5.555454 15 S 3.978722 2.389198 2.347481 4.348671 5.706977 16 O 4.158964 3.289136 3.202822 4.404655 5.459060 17 O 5.146885 3.064797 3.057824 5.456918 7.033588 18 H 4.614472 3.911834 1.084935 2.442845 4.753240 19 H 2.703492 1.084064 3.913531 5.539440 5.892750 11 12 13 14 15 11 H 0.000000 12 H 2.495207 0.000000 13 H 5.556987 3.675870 0.000000 14 H 6.027195 4.975214 2.259596 0.000000 15 S 5.781649 4.496738 2.455700 2.470888 0.000000 16 O 5.603514 4.686031 3.689089 3.671766 1.422949 17 O 7.082559 5.546310 2.631310 2.675546 1.426749 18 H 5.908011 5.558335 3.788804 1.800034 2.940337 19 H 4.763511 2.474523 1.797314 3.806693 3.007155 16 17 18 19 16 O 0.000000 17 O 2.568424 0.000000 18 H 3.548285 3.553195 0.000000 19 H 3.694379 3.571098 4.952758 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 -0.680242 0.790339 -0.555310 2 6 0 -0.650654 -0.661948 -0.675087 3 6 0 -1.774079 -1.412925 -0.125883 4 6 0 -2.857313 -0.788493 0.393111 5 6 0 -2.912339 0.657286 0.457707 6 6 0 -1.867443 1.404175 0.030302 7 6 0 0.448587 1.535699 -0.803174 8 6 0 0.489993 -1.303666 -1.084433 9 1 0 -1.709203 -2.500472 -0.162979 10 1 0 -3.706481 -1.346868 0.785786 11 1 0 -3.815952 1.113623 0.860453 12 1 0 -1.884272 2.492375 0.089924 13 1 0 1.170198 1.317935 -1.584269 14 1 0 1.169029 -0.926681 -1.844026 15 16 0 1.829767 -0.028174 0.360832 16 8 0 1.551599 -0.232848 1.741236 17 8 0 3.096546 0.081682 -0.286327 18 1 0 0.607022 -2.370920 -0.928361 19 1 0 0.529166 2.558310 -0.452506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138730 0.6920653 0.6431408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1129870428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 0.038290 0.006932 0.007157 Ang= 4.54 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) = 0.447066848506E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660155 0.002834626 -0.000303133 2 6 -0.002929319 0.001043571 0.001300134 3 6 0.000389663 -0.000560416 -0.000344030 4 6 -0.000633007 0.000460106 0.000747797 5 6 -0.000900091 -0.000527722 -0.000087868 6 6 0.001193728 0.000371962 0.000438469 7 6 -0.001368315 -0.002606670 -0.000194283 8 6 0.002928561 -0.001410207 -0.000572144 9 1 -0.000238255 -0.000052944 -0.000447466 10 1 -0.000090666 -0.000039794 -0.000237512 11 1 0.000132679 0.000031227 0.000388562 12 1 -0.000039309 0.000011190 -0.000068250 13 1 -0.000128418 -0.000055566 -0.000118238 14 1 -0.000305411 0.000233422 -0.000163089 15 16 0.000674723 0.000483141 -0.000063255 16 8 -0.000723586 0.000291923 -0.000066304 17 8 0.000334594 -0.000269517 0.000653946 18 1 0.000940746 -0.000255950 -0.000486396 19 1 0.000101529 0.000017616 -0.000376940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929319 RMS 0.000918579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716362 RMS 0.000521411 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04820 0.00283 0.00429 0.00802 0.01130 Eigenvalues --- 0.01268 0.01432 0.01821 0.01918 0.02316 Eigenvalues --- 0.02446 0.02695 0.02732 0.02817 0.03026 Eigenvalues --- 0.03365 0.03638 0.04294 0.04849 0.05077 Eigenvalues --- 0.05811 0.06365 0.06872 0.08012 0.10143 Eigenvalues --- 0.10748 0.10920 0.10973 0.11442 0.13387 Eigenvalues --- 0.14653 0.15373 0.15541 0.24056 0.24150 Eigenvalues --- 0.25208 0.25823 0.26312 0.26425 0.27652 Eigenvalues --- 0.28103 0.30635 0.36704 0.38696 0.44707 Eigenvalues --- 0.48010 0.50525 0.51483 0.53767 0.54926 Eigenvalues --- 0.71870 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.63858 -0.49864 0.24854 0.22152 -0.18402 D22 A31 A22 D44 D38 1 -0.18170 0.16294 0.14254 -0.11712 -0.10373 RFO step: Lambda0=3.918258248D-07 Lambda=-1.50537818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08657531 RMS(Int)= 0.00456870 Iteration 2 RMS(Cart)= 0.00506408 RMS(Int)= 0.00075495 Iteration 3 RMS(Cart)= 0.00001603 RMS(Int)= 0.00075483 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75431 0.00045 0.00000 0.01136 0.01072 2.76503 R2 2.75743 -0.00013 0.00000 -0.00920 -0.00937 2.74807 R3 2.59881 -0.00188 0.00000 -0.01880 -0.01922 2.57958 R4 2.75646 0.00038 0.00000 -0.00691 -0.00709 2.74936 R5 2.59137 0.00372 0.00000 0.02868 0.02884 2.62020 R6 2.55823 0.00094 0.00000 0.01042 0.01061 2.56885 R7 2.06001 0.00004 0.00000 -0.00075 -0.00075 2.05926 R8 2.73683 0.00006 0.00000 -0.00403 -0.00366 2.73317 R9 2.05890 0.00002 0.00000 -0.00029 -0.00029 2.05862 R10 2.55800 0.00104 0.00000 0.01010 0.01029 2.56828 R11 2.05882 0.00002 0.00000 -0.00006 -0.00006 2.05875 R12 2.05973 0.00001 0.00000 -0.00042 -0.00042 2.05932 R13 2.05125 0.00000 0.00000 0.00036 0.00036 2.05161 R14 4.51493 -0.00009 0.00000 -0.04195 -0.04134 4.47359 R15 2.04858 -0.00009 0.00000 0.00278 0.00278 2.05136 R16 2.05293 -0.00002 0.00000 -0.00498 -0.00498 2.04795 R17 4.43610 0.00032 0.00000 0.07395 0.07365 4.50974 R18 2.05023 0.00026 0.00000 -0.00238 -0.00238 2.04785 R19 2.68898 0.00009 0.00000 0.00168 0.00168 2.69066 R20 2.69617 0.00003 0.00000 -0.00507 -0.00507 2.69109 A1 2.05857 0.00001 0.00000 0.00184 0.00156 2.06013 A2 2.10432 -0.00012 0.00000 -0.02831 -0.02952 2.07479 A3 2.10851 0.00008 0.00000 0.02234 0.02344 2.13194 A4 2.05603 0.00017 0.00000 0.00537 0.00454 2.06057 A5 2.10331 -0.00070 0.00000 -0.01683 -0.01763 2.08568 A6 2.10843 0.00054 0.00000 0.01311 0.01476 2.12318 A7 2.12133 -0.00013 0.00000 -0.00366 -0.00442 2.11691 A8 2.04315 0.00012 0.00000 0.00470 0.00508 2.04823 A9 2.11863 0.00001 0.00000 -0.00110 -0.00073 2.11790 A10 2.10362 -0.00007 0.00000 0.00187 0.00166 2.10528 A11 2.12401 0.00000 0.00000 -0.00441 -0.00433 2.11968 A12 2.05548 0.00007 0.00000 0.00267 0.00275 2.05823 A13 2.10297 0.00003 0.00000 0.00262 0.00242 2.10538 A14 2.05572 0.00001 0.00000 0.00222 0.00232 2.05804 A15 2.12450 -0.00004 0.00000 -0.00485 -0.00475 2.11975 A16 2.12075 0.00003 0.00000 -0.00248 -0.00319 2.11756 A17 2.04262 0.00000 0.00000 0.00458 0.00493 2.04754 A18 2.11962 -0.00003 0.00000 -0.00208 -0.00171 2.11791 A19 2.17322 0.00063 0.00000 0.01314 0.01167 2.18489 A20 1.60274 0.00072 0.00000 0.00527 0.00338 1.60612 A21 2.11061 -0.00068 0.00000 -0.00556 -0.00558 2.10503 A22 1.40499 0.00007 0.00000 0.07117 0.07234 1.47733 A23 1.95260 -0.00003 0.00000 -0.01238 -0.01103 1.94157 A24 2.00082 -0.00037 0.00000 -0.05755 -0.05782 1.94299 A25 2.17275 -0.00010 0.00000 -0.00617 -0.00670 2.16605 A26 1.60749 -0.00039 0.00000 -0.02075 -0.02084 1.58665 A27 2.10264 0.00039 0.00000 0.01621 0.01641 2.11905 A28 1.45574 0.00022 0.00000 -0.01256 -0.01311 1.44263 A29 1.95468 -0.00025 0.00000 -0.00433 -0.00419 1.95048 A30 1.96531 0.00001 0.00000 0.01574 0.01628 1.98159 A31 1.29300 -0.00017 0.00000 -0.02924 -0.03065 1.26236 A32 2.04179 -0.00036 0.00000 -0.10921 -0.10963 1.93216 A33 1.81511 0.00043 0.00000 0.09639 0.09664 1.91175 A34 1.99055 0.00032 0.00000 -0.01851 -0.02256 1.96799 A35 1.84348 -0.00015 0.00000 0.03985 0.04052 1.88399 A36 2.24551 -0.00009 0.00000 0.00930 0.01048 2.25599 D1 -0.06517 0.00046 0.00000 0.08150 0.08122 0.01605 D2 -3.02054 0.00036 0.00000 0.07007 0.06945 -2.95109 D3 2.91337 0.00032 0.00000 0.05532 0.05542 2.96879 D4 -0.04200 0.00021 0.00000 0.04389 0.04365 0.00165 D5 0.00488 -0.00024 0.00000 -0.03924 -0.03890 -0.03402 D6 -3.11569 -0.00018 0.00000 -0.04012 -0.04011 3.12739 D7 -2.97325 -0.00007 0.00000 -0.00804 -0.00696 -2.98021 D8 0.18937 -0.00001 0.00000 -0.00892 -0.00816 0.18120 D9 0.65944 0.00011 0.00000 0.00784 0.00768 0.66712 D10 -0.73197 -0.00041 0.00000 -0.08122 -0.08225 -0.81422 D11 -2.83260 -0.00019 0.00000 -0.01211 -0.01215 -2.84475 D12 -2.64990 -0.00005 0.00000 -0.02120 -0.02156 -2.67146 D13 2.24188 -0.00057 0.00000 -0.11026 -0.11149 2.13039 D14 0.14125 -0.00035 0.00000 -0.04115 -0.04139 0.09986 D15 0.08167 -0.00040 0.00000 -0.07108 -0.07065 0.01103 D16 -3.07312 -0.00040 0.00000 -0.07607 -0.07596 3.13410 D17 3.03648 -0.00043 0.00000 -0.06298 -0.06226 2.97422 D18 -0.11832 -0.00043 0.00000 -0.06796 -0.06757 -0.18589 D19 -0.65508 0.00004 0.00000 0.03184 0.03164 -0.62344 D20 0.80130 0.00005 0.00000 0.00258 0.00190 0.80320 D21 2.85896 -0.00007 0.00000 0.01317 0.01302 2.87199 D22 2.67836 -0.00002 0.00000 0.02103 0.02070 2.69906 D23 -2.14845 -0.00002 0.00000 -0.00823 -0.00904 -2.15749 D24 -0.09079 -0.00013 0.00000 0.00236 0.00208 -0.08870 D25 -0.03559 0.00008 0.00000 0.01412 0.01409 -0.02150 D26 3.11986 0.00002 0.00000 0.00163 0.00150 3.12136 D27 3.11978 0.00008 0.00000 0.01928 0.01957 3.13935 D28 -0.00796 0.00002 0.00000 0.00679 0.00699 -0.00098 D29 -0.02857 0.00018 0.00000 0.03241 0.03219 0.00361 D30 3.11482 0.00020 0.00000 0.03496 0.03498 -3.13338 D31 3.09970 0.00024 0.00000 0.04437 0.04429 -3.13920 D32 -0.04009 0.00026 0.00000 0.04692 0.04708 0.00699 D33 0.04325 -0.00009 0.00000 -0.01870 -0.01854 0.02471 D34 -3.12030 -0.00015 0.00000 -0.01770 -0.01721 -3.13751 D35 -3.10022 -0.00011 0.00000 -0.02135 -0.02143 -3.12165 D36 0.01942 -0.00017 0.00000 -0.02035 -0.02010 -0.00068 D37 0.83764 0.00103 0.00000 0.06684 0.06788 0.90552 D38 -1.06983 0.00071 0.00000 0.08707 0.08557 -0.98426 D39 2.62772 0.00074 0.00000 0.08057 0.08074 2.70846 D40 -1.33901 0.00053 0.00000 0.05993 0.06016 -1.27885 D41 3.03670 0.00020 0.00000 0.08015 0.07785 3.11455 D42 0.45107 0.00023 0.00000 0.07365 0.07302 0.52409 D43 3.02766 0.00053 0.00000 0.04241 0.04394 3.07160 D44 1.12019 0.00020 0.00000 0.06264 0.06163 1.18182 D45 -1.46544 0.00023 0.00000 0.05614 0.05680 -1.40864 D46 -0.85356 0.00006 0.00000 -0.03740 -0.03743 -0.89099 D47 1.11727 -0.00043 0.00000 -0.16612 -0.16539 0.95188 D48 -2.60681 -0.00039 0.00000 -0.12382 -0.12392 -2.73073 D49 1.31908 0.00000 0.00000 -0.04080 -0.04080 1.27828 D50 -2.99327 -0.00049 0.00000 -0.16952 -0.16876 3.12115 D51 -0.43417 -0.00045 0.00000 -0.12722 -0.12729 -0.56146 D52 -3.02476 -0.00018 0.00000 -0.04996 -0.05021 -3.07497 D53 -1.05392 -0.00067 0.00000 -0.17868 -0.17817 -1.23210 D54 1.50518 -0.00063 0.00000 -0.13637 -0.13670 1.36848 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.411357 0.001800 NO RMS Displacement 0.087055 0.001200 NO Predicted change in Energy=-9.804238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839199 0.755006 -0.408246 2 6 0 -0.810807 -0.705730 -0.488090 3 6 0 -1.973893 -1.439839 -0.013695 4 6 0 -3.064001 -0.793863 0.478528 5 6 0 -3.086642 0.649465 0.568910 6 6 0 -2.020155 1.385708 0.159466 7 6 0 0.309168 1.451067 -0.653468 8 6 0 0.375202 -1.349164 -0.807310 9 1 0 -1.943340 -2.526778 -0.085145 10 1 0 -3.943582 -1.340142 0.817126 11 1 0 -3.979721 1.121001 0.977511 12 1 0 -2.023158 2.473427 0.225770 13 1 0 1.044423 1.197963 -1.411099 14 1 0 1.108205 -0.961382 -1.505022 15 16 0 1.575987 0.015562 0.738911 16 8 0 1.026786 -0.025696 2.051916 17 8 0 2.940843 0.041379 0.333367 18 1 0 0.504663 -2.411671 -0.637977 19 1 0 0.404506 2.486993 -0.343385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463192 0.000000 3 C 2.502109 1.454901 0.000000 4 C 2.852211 2.453365 1.359376 0.000000 5 C 2.452952 2.851881 2.437792 1.446332 0.000000 6 C 1.454214 2.501192 2.831226 2.437610 1.359078 7 C 1.365057 2.435871 3.738852 4.207065 3.697066 8 C 2.462022 1.386552 2.481188 3.713469 4.227630 9 H 3.477590 2.182020 1.089713 2.139299 3.438524 10 H 3.940606 3.452585 2.140065 1.089372 2.180480 11 H 3.452123 3.940425 3.400550 2.180420 1.089446 12 H 2.180987 3.476554 3.920896 3.438376 2.139061 13 H 2.179439 2.813871 4.245112 4.941377 4.613782 14 H 2.818030 2.186806 3.457211 4.622752 4.949016 15 S 2.774143 2.778953 3.909765 4.717251 4.708592 16 O 3.184932 3.207931 3.907765 4.449737 4.424414 17 O 3.917648 3.912523 5.144812 6.064391 6.062657 18 H 3.447693 2.159436 2.734489 4.074217 4.870790 19 H 2.133258 3.419270 4.602770 4.844595 4.049309 6 7 8 9 10 6 C 0.000000 7 C 2.467971 0.000000 8 C 3.761903 2.805231 0.000000 9 H 3.920878 4.606521 2.698876 0.000000 10 H 3.400345 5.295222 4.614192 2.494628 0.000000 11 H 2.139899 4.600393 5.315323 4.310729 2.466628 12 H 1.089743 2.694072 4.629426 5.010498 4.310573 13 H 3.448704 1.085664 2.701902 4.955661 6.023882 14 H 4.250410 2.680208 1.083730 3.711933 5.572826 15 S 3.891695 2.367324 2.386454 4.419075 5.684162 16 O 3.854514 3.164634 3.217344 4.432165 5.287441 17 O 5.142855 3.144324 3.133252 5.534061 7.038318 18 H 4.629331 3.867712 1.083676 2.512289 4.801290 19 H 2.710105 1.085534 3.864219 5.542290 5.907590 11 12 13 14 15 11 H 0.000000 12 H 2.494456 0.000000 13 H 5.563579 3.703539 0.000000 14 H 6.032105 4.959737 2.162328 0.000000 15 S 5.669640 4.388424 2.510612 2.491681 0.000000 16 O 5.247321 4.345410 3.672890 3.678851 1.423835 17 O 7.033826 5.528810 2.824404 2.782762 1.424065 18 H 5.932898 5.567775 3.730752 1.794259 2.989149 19 H 4.778300 2.493527 1.791956 3.706196 2.941378 16 17 18 19 16 O 0.000000 17 O 2.573231 0.000000 18 H 3.633320 3.591091 0.000000 19 H 3.526798 3.587760 4.908536 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 -0.655784 0.704932 -0.684572 2 6 0 -0.658450 -0.757257 -0.630459 3 6 0 -1.801766 -1.417441 -0.019132 4 6 0 -2.846652 -0.703772 0.477652 5 6 0 -2.837885 0.741913 0.435268 6 6 0 -1.786778 1.412421 -0.105737 7 6 0 0.486779 1.348497 -1.063719 8 6 0 0.493200 -1.454862 -0.961481 9 1 0 -1.795111 -2.506781 0.008587 10 1 0 -3.712410 -1.196024 0.919107 11 1 0 -3.694599 1.269652 0.852912 12 1 0 -1.766258 2.501420 -0.140346 13 1 0 1.167639 1.010077 -1.838682 14 1 0 1.186999 -1.149729 -1.736083 15 16 0 1.814121 0.016659 0.374541 16 8 0 1.349089 0.108338 1.717168 17 8 0 3.150592 -0.026760 -0.115277 18 1 0 0.614329 -2.500231 -0.702855 19 1 0 0.620046 2.405870 -0.857351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045286 0.7029363 0.6572010 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8186525301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997711 0.066874 0.007933 0.006134 Ang= 7.75 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) = 0.459611003379E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004134768 -0.009816984 0.001066892 2 6 0.011119852 -0.005745078 -0.003902694 3 6 -0.003270624 0.001949743 0.001527208 4 6 0.003600040 -0.002564779 -0.001911365 5 6 0.003404292 0.002717945 -0.001144270 6 6 -0.004802212 -0.001733291 0.001627859 7 6 0.007734685 0.010097136 -0.001052469 8 6 -0.012112174 0.005212750 0.003652926 9 1 0.000121142 0.000144472 0.000137837 10 1 0.000065633 0.000084522 0.000075792 11 1 0.000032442 -0.000084868 -0.000048647 12 1 0.000035984 -0.000080612 0.000083470 13 1 -0.000077464 -0.001528408 0.000834591 14 1 -0.000052678 0.000395792 -0.000038889 15 16 -0.002433873 -0.000380604 -0.001063303 16 8 0.001211427 -0.000293404 0.000479667 17 8 0.000078010 0.000210204 -0.000036357 18 1 -0.000786796 0.000732725 0.000388754 19 1 0.000267084 0.000682740 -0.000677003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012112174 RMS 0.003603751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013360428 RMS 0.001831358 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04897 -0.00635 0.00601 0.00652 0.00864 Eigenvalues --- 0.01216 0.01298 0.01520 0.01910 0.02223 Eigenvalues --- 0.02549 0.02706 0.02733 0.02979 0.03027 Eigenvalues --- 0.03323 0.03824 0.04298 0.04866 0.05054 Eigenvalues --- 0.05808 0.06372 0.06907 0.08046 0.10284 Eigenvalues --- 0.10754 0.10925 0.10973 0.11499 0.13651 Eigenvalues --- 0.14651 0.15378 0.15542 0.24074 0.24152 Eigenvalues --- 0.25506 0.25938 0.26313 0.26424 0.27655 Eigenvalues --- 0.28105 0.31809 0.37306 0.41652 0.44708 Eigenvalues --- 0.48012 0.50742 0.51514 0.53790 0.55710 Eigenvalues --- 0.72074 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.62838 -0.50994 0.24558 0.21858 -0.19464 D22 A31 A22 D44 D38 1 -0.18719 0.15918 0.13863 -0.11859 -0.10231 RFO step: Lambda0=1.699180680D-05 Lambda=-6.39799846D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05848619 RMS(Int)= 0.00287716 Iteration 2 RMS(Cart)= 0.00316669 RMS(Int)= 0.00095823 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00095821 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76503 -0.00073 0.00000 -0.01515 -0.01547 2.74956 R2 2.74807 0.00131 0.00000 0.01323 0.01322 2.76128 R3 2.57958 0.00882 0.00000 0.04524 0.04538 2.62496 R4 2.74936 -0.00037 0.00000 0.01830 0.01841 2.76777 R5 2.62020 -0.01336 0.00000 -0.07095 -0.07157 2.54864 R6 2.56885 -0.00444 0.00000 -0.02416 -0.02417 2.54467 R7 2.05926 -0.00015 0.00000 0.00066 0.00066 2.05992 R8 2.73317 0.00045 0.00000 0.01429 0.01418 2.74735 R9 2.05862 -0.00007 0.00000 0.00061 0.00061 2.05923 R10 2.56828 -0.00436 0.00000 -0.02301 -0.02312 2.54517 R11 2.05875 -0.00008 0.00000 0.00025 0.00025 2.05900 R12 2.05932 -0.00008 0.00000 0.00087 0.00087 2.06019 R13 2.05161 -0.00028 0.00000 -0.01716 -0.01716 2.03445 R14 4.47359 -0.00057 0.00000 -0.03719 -0.03728 4.43632 R15 2.05136 0.00048 0.00000 0.00805 0.00805 2.05941 R16 2.04795 0.00013 0.00000 -0.00878 -0.00878 2.03917 R17 4.50974 -0.00008 0.00000 0.09959 0.10021 4.60996 R18 2.04785 -0.00075 0.00000 0.00096 0.00096 2.04881 R19 2.69066 -0.00002 0.00000 -0.00518 -0.00518 2.68548 R20 2.69109 0.00009 0.00000 -0.01110 -0.01110 2.67999 A1 2.06013 -0.00044 0.00000 0.00183 0.00205 2.06218 A2 2.07479 0.00029 0.00000 0.02127 0.02096 2.09575 A3 2.13194 0.00020 0.00000 -0.02240 -0.02227 2.10968 A4 2.06057 -0.00046 0.00000 -0.00665 -0.00703 2.05354 A5 2.08568 0.00178 0.00000 0.02805 0.02580 2.11148 A6 2.12318 -0.00132 0.00000 -0.00717 -0.00824 2.11495 A7 2.11691 0.00033 0.00000 0.00385 0.00403 2.12093 A8 2.04823 -0.00023 0.00000 -0.00788 -0.00803 2.04020 A9 2.11790 -0.00010 0.00000 0.00379 0.00367 2.12157 A10 2.10528 0.00047 0.00000 0.00019 0.00009 2.10536 A11 2.11968 -0.00017 0.00000 0.00550 0.00543 2.12511 A12 2.05823 -0.00030 0.00000 -0.00566 -0.00572 2.05250 A13 2.10538 0.00024 0.00000 -0.00108 -0.00120 2.10418 A14 2.05804 -0.00018 0.00000 -0.00520 -0.00513 2.05291 A15 2.11975 -0.00006 0.00000 0.00627 0.00633 2.12608 A16 2.11756 -0.00014 0.00000 0.00133 0.00129 2.11885 A17 2.04754 0.00007 0.00000 -0.00534 -0.00532 2.04223 A18 2.11791 0.00007 0.00000 0.00396 0.00397 2.12188 A19 2.18489 -0.00234 0.00000 0.01527 0.01454 2.19943 A20 1.60612 -0.00329 0.00000 0.01901 0.01858 1.62470 A21 2.10503 0.00266 0.00000 -0.03015 -0.03142 2.07360 A22 1.47733 0.00058 0.00000 0.04347 0.04296 1.52030 A23 1.94157 0.00001 0.00000 0.02248 0.02406 1.96563 A24 1.94299 0.00140 0.00000 -0.08220 -0.08279 1.86020 A25 2.16605 0.00057 0.00000 0.02857 0.02721 2.19326 A26 1.58665 0.00119 0.00000 -0.00562 -0.00499 1.58166 A27 2.11905 -0.00115 0.00000 -0.02454 -0.02455 2.09450 A28 1.44263 -0.00062 0.00000 -0.05643 -0.05530 1.38733 A29 1.95048 0.00051 0.00000 0.01355 0.01334 1.96382 A30 1.98159 -0.00023 0.00000 0.01751 0.01683 1.99842 A31 1.26236 0.00054 0.00000 0.01262 0.01089 1.27325 A32 1.93216 0.00138 0.00000 -0.13532 -0.13832 1.79384 A33 1.91175 -0.00113 0.00000 0.06962 0.06820 1.97995 A34 1.96799 -0.00072 0.00000 -0.12424 -0.12674 1.84125 A35 1.88399 0.00091 0.00000 0.06964 0.06776 1.95175 A36 2.25599 -0.00048 0.00000 0.07459 0.07790 2.33389 D1 0.01605 -0.00033 0.00000 0.01929 0.01946 0.03551 D2 -2.95109 -0.00016 0.00000 -0.06934 -0.06984 -3.02094 D3 2.96879 0.00001 0.00000 0.02075 0.02126 2.99005 D4 0.00165 0.00018 0.00000 -0.06788 -0.06804 -0.06640 D5 -0.03402 0.00030 0.00000 -0.01821 -0.01850 -0.05252 D6 3.12739 0.00015 0.00000 -0.01542 -0.01550 3.11189 D7 -2.98021 -0.00005 0.00000 -0.02483 -0.02529 -3.00551 D8 0.18120 -0.00021 0.00000 -0.02204 -0.02229 0.15891 D9 0.66712 -0.00153 0.00000 0.11994 0.12020 0.78732 D10 -0.81422 0.00001 0.00000 0.05377 0.05401 -0.76020 D11 -2.84475 -0.00033 0.00000 0.15024 0.14994 -2.69481 D12 -2.67146 -0.00125 0.00000 0.12447 0.12497 -2.54649 D13 2.13039 0.00029 0.00000 0.05830 0.05878 2.18917 D14 0.09986 -0.00005 0.00000 0.15478 0.15471 0.25457 D15 0.01103 0.00016 0.00000 -0.00434 -0.00430 0.00673 D16 3.13410 0.00013 0.00000 -0.01888 -0.01858 3.11552 D17 2.97422 0.00032 0.00000 0.09000 0.08877 3.06299 D18 -0.18589 0.00029 0.00000 0.07545 0.07449 -0.11139 D19 -0.62344 -0.00022 0.00000 0.07359 0.07433 -0.54912 D20 0.80320 -0.00020 0.00000 -0.00091 -0.00003 0.80317 D21 2.87199 -0.00005 0.00000 0.00796 0.00857 2.88056 D22 2.69906 -0.00015 0.00000 -0.01855 -0.01843 2.68063 D23 -2.15749 -0.00013 0.00000 -0.09305 -0.09278 -2.25027 D24 -0.08870 0.00002 0.00000 -0.08418 -0.08418 -0.17288 D25 -0.02150 0.00002 0.00000 -0.01266 -0.01287 -0.03437 D26 3.12136 0.00001 0.00000 -0.03670 -0.03676 3.08460 D27 3.13935 0.00006 0.00000 0.00259 0.00220 3.14155 D28 -0.00098 0.00005 0.00000 -0.02145 -0.02169 -0.02266 D29 0.00361 -0.00007 0.00000 0.01435 0.01451 0.01812 D30 -3.13338 -0.00006 0.00000 0.01547 0.01559 -3.11780 D31 -3.13920 -0.00006 0.00000 0.03757 0.03743 -3.10177 D32 0.00699 -0.00005 0.00000 0.03868 0.03851 0.04550 D33 0.02471 -0.00010 0.00000 0.00154 0.00160 0.02630 D34 -3.13751 0.00006 0.00000 -0.00147 -0.00165 -3.13916 D35 -3.12165 -0.00011 0.00000 0.00035 0.00044 -3.12120 D36 -0.00068 0.00005 0.00000 -0.00266 -0.00280 -0.00348 D37 0.90552 -0.00293 0.00000 -0.06734 -0.06626 0.83926 D38 -0.98426 -0.00201 0.00000 0.03582 0.03399 -0.95027 D39 2.70846 -0.00151 0.00000 -0.00483 -0.00322 2.70524 D40 -1.27885 -0.00086 0.00000 -0.07999 -0.07993 -1.35879 D41 3.11455 0.00006 0.00000 0.02317 0.02032 3.13487 D42 0.52409 0.00056 0.00000 -0.01748 -0.01690 0.50719 D43 3.07160 -0.00117 0.00000 -0.11683 -0.11517 2.95643 D44 1.18182 -0.00024 0.00000 -0.01367 -0.01492 1.16690 D45 -1.40864 0.00025 0.00000 -0.05432 -0.05213 -1.46078 D46 -0.89099 -0.00176 0.00000 0.02100 0.02068 -0.87031 D47 0.95188 0.00011 0.00000 -0.09764 -0.09569 0.85619 D48 -2.73073 -0.00045 0.00000 -0.04041 -0.04184 -2.77257 D49 1.27828 -0.00131 0.00000 0.05457 0.05452 1.33280 D50 3.12115 0.00055 0.00000 -0.06407 -0.06185 3.05930 D51 -0.56146 0.00000 0.00000 -0.00684 -0.00801 -0.56946 D52 -3.07497 -0.00101 0.00000 0.04629 0.04602 -3.02894 D53 -1.23210 0.00085 0.00000 -0.07235 -0.07035 -1.30245 D54 1.36848 0.00029 0.00000 -0.01513 -0.01650 1.35197 Item Value Threshold Converged? Maximum Force 0.013360 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.280015 0.001800 NO RMS Displacement 0.058980 0.001200 NO Predicted change in Energy=-1.640481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825403 0.731593 -0.382842 2 6 0 -0.788262 -0.721969 -0.435897 3 6 0 -1.975204 -1.449486 0.019142 4 6 0 -3.069210 -0.803133 0.464861 5 6 0 -3.089521 0.648175 0.548126 6 6 0 -2.021277 1.371337 0.160983 7 6 0 0.327219 1.466866 -0.628503 8 6 0 0.335472 -1.374993 -0.796061 9 1 0 -1.943428 -2.536925 -0.049442 10 1 0 -3.973094 -1.338159 0.755001 11 1 0 -3.991721 1.119299 0.937046 12 1 0 -2.017741 2.460020 0.218419 13 1 0 1.026280 1.299250 -1.429907 14 1 0 1.078532 -1.013069 -1.489815 15 16 0 1.664516 0.045336 0.676142 16 8 0 0.987455 0.035948 1.925548 17 8 0 3.032603 0.057887 0.302724 18 1 0 0.430910 -2.437436 -0.602254 19 1 0 0.417159 2.462764 -0.195207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455004 0.000000 3 C 2.498148 1.464641 0.000000 4 C 2.847570 2.453706 1.346583 0.000000 5 C 2.449468 2.853312 2.433457 1.453837 0.000000 6 C 1.461209 2.501703 2.824763 2.432864 1.346844 7 C 1.389069 2.464223 3.771698 4.228957 3.705243 8 C 2.440510 1.348680 2.451393 3.675433 4.198885 9 H 3.470497 2.185822 1.090062 2.130241 3.437365 10 H 3.935292 3.455587 2.132005 1.089697 2.183809 11 H 3.452244 3.941750 3.392278 2.183971 1.089578 12 H 2.184180 3.473443 3.914813 3.437221 2.130774 13 H 2.201661 2.892395 4.320208 4.978273 4.612628 14 H 2.809663 2.163424 3.434052 4.590054 4.928043 15 S 2.791432 2.800270 3.989199 4.813804 4.793816 16 O 3.016462 3.050251 3.823382 4.392516 4.346706 17 O 3.975939 3.968974 5.237435 6.164395 6.155410 18 H 3.416023 2.111133 2.674241 4.007558 4.820561 19 H 2.139187 3.413722 4.590757 4.822505 4.017722 6 7 8 9 10 6 C 0.000000 7 C 2.479485 0.000000 8 C 3.743331 2.846807 0.000000 9 H 3.914696 4.639126 2.664753 0.000000 10 H 3.391728 5.317419 4.579399 2.490725 0.000000 11 H 2.132709 4.607059 5.286753 4.305419 2.464262 12 H 1.090203 2.683742 4.612387 5.004671 4.305518 13 H 3.438565 1.076583 2.833823 5.043916 6.059991 14 H 4.244919 2.730642 1.079084 3.678186 5.537491 15 S 3.950789 2.347597 2.439483 4.495754 5.805422 16 O 3.734892 3.001103 3.134166 4.371537 5.278769 17 O 5.223691 3.189281 3.245765 5.622985 7.157744 18 H 4.593746 3.905767 1.084183 2.439873 4.737700 19 H 2.695191 1.089792 3.885368 5.530869 5.884236 11 12 13 14 15 11 H 0.000000 12 H 2.492099 0.000000 13 H 5.551143 3.651087 0.000000 14 H 6.011998 4.956543 2.313685 0.000000 15 S 5.763201 4.427102 2.532802 2.480921 0.000000 16 O 5.190663 4.221566 3.585599 3.573994 1.421096 17 O 7.132328 5.593151 2.927170 2.859814 1.418189 18 H 5.880432 5.536648 3.873280 1.798889 3.052907 19 H 4.746064 2.469784 1.802575 3.767604 2.856415 16 17 18 19 16 O 0.000000 17 O 2.610875 0.000000 18 H 3.580105 3.716777 0.000000 19 H 3.272962 3.587746 4.917097 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 -0.641877 0.679883 -0.656298 2 6 0 -0.651967 -0.772009 -0.561717 3 6 0 -1.836349 -1.407217 0.020453 4 6 0 -2.886354 -0.680688 0.448159 5 6 0 -2.858020 0.771414 0.383041 6 6 0 -1.788863 1.413364 -0.125675 7 6 0 0.518969 1.345154 -1.029615 8 6 0 0.431795 -1.497594 -0.905117 9 1 0 -1.841361 -2.496464 0.062316 10 1 0 -3.790531 -1.151218 0.833524 11 1 0 -3.724760 1.311166 0.763318 12 1 0 -1.749121 2.501467 -0.180391 13 1 0 1.171555 1.072761 -1.841380 14 1 0 1.149912 -1.234186 -1.666266 15 16 0 1.875771 0.015898 0.350014 16 8 0 1.262164 0.156733 1.624049 17 8 0 3.223182 -0.057961 -0.086210 18 1 0 0.504242 -2.537771 -0.608070 19 1 0 0.660950 2.375865 -0.705387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0798213 0.6970762 0.6417433 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 338.0797252194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009550 0.002500 0.004056 Ang= 1.22 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) = 0.845988224665E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012660208 0.013285016 -0.001160499 2 6 -0.021434225 0.007284647 -0.002999546 3 6 0.005837079 -0.003073255 -0.000604496 4 6 -0.006557181 0.004953422 0.001249839 5 6 -0.006203675 -0.005821281 0.002744377 6 6 0.008789373 0.003510921 -0.001340514 7 6 -0.014012753 -0.001451782 0.007356665 8 6 0.016739969 -0.013903911 -0.004451733 9 1 0.000307491 -0.000121264 0.000262481 10 1 0.000188393 0.000156925 0.001129426 11 1 -0.000308439 -0.000185351 -0.000266755 12 1 0.000265421 0.000068967 0.000023900 13 1 0.001528830 -0.004082010 0.000047556 14 1 0.001905144 0.000696306 -0.001365845 15 16 -0.008541344 -0.000124525 -0.000297165 16 8 0.006764587 -0.000520752 0.004714561 17 8 0.000932824 0.000392019 0.001466442 18 1 0.002318931 -0.001617646 -0.001371184 19 1 -0.001180633 0.000553553 -0.005137509 ------------------------------------------------------------------- Cartesian Forces: Max 0.021434225 RMS 0.006068393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021460846 RMS 0.003244666 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04873 0.00334 0.00637 0.00813 0.00919 Eigenvalues --- 0.01263 0.01399 0.01717 0.01939 0.02240 Eigenvalues --- 0.02640 0.02727 0.02737 0.03025 0.03265 Eigenvalues --- 0.03500 0.03810 0.04293 0.04938 0.05016 Eigenvalues --- 0.05917 0.06330 0.06855 0.08122 0.10308 Eigenvalues --- 0.10755 0.10931 0.10971 0.11731 0.13619 Eigenvalues --- 0.14799 0.15380 0.15608 0.24077 0.24154 Eigenvalues --- 0.25568 0.25966 0.26312 0.26434 0.27658 Eigenvalues --- 0.28106 0.32451 0.37456 0.43687 0.44713 Eigenvalues --- 0.48013 0.50706 0.51544 0.53804 0.56453 Eigenvalues --- 0.72313 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.62913 -0.51287 0.23964 0.21193 -0.19979 D22 A31 A22 D44 D38 1 -0.18528 0.16195 0.13641 -0.11097 -0.09747 RFO step: Lambda0=2.279220125D-05 Lambda=-7.25357528D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04622692 RMS(Int)= 0.00261070 Iteration 2 RMS(Cart)= 0.00250005 RMS(Int)= 0.00089348 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00089347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74956 0.00517 0.00000 0.01028 0.00981 2.75937 R2 2.76128 -0.00177 0.00000 -0.00784 -0.00786 2.75343 R3 2.62496 -0.01368 0.00000 -0.02695 -0.02697 2.59799 R4 2.76777 0.00038 0.00000 -0.01318 -0.01315 2.75462 R5 2.54864 0.02146 0.00000 0.04499 0.04453 2.59316 R6 2.54467 0.00740 0.00000 0.01514 0.01515 2.55982 R7 2.05992 0.00011 0.00000 -0.00037 -0.00037 2.05955 R8 2.74735 -0.00156 0.00000 -0.01060 -0.01061 2.73675 R9 2.05923 0.00007 0.00000 -0.00032 -0.00032 2.05891 R10 2.54517 0.00852 0.00000 0.01521 0.01519 2.56036 R11 2.05900 0.00008 0.00000 -0.00015 -0.00015 2.05885 R12 2.06019 0.00007 0.00000 -0.00054 -0.00054 2.05965 R13 2.03445 0.00159 0.00000 0.01553 0.01553 2.04997 R14 4.43632 0.00318 0.00000 0.01585 0.01606 4.45237 R15 2.05941 -0.00163 0.00000 -0.00921 -0.00921 2.05020 R16 2.03917 0.00242 0.00000 0.01089 0.01089 2.05006 R17 4.60996 0.00250 0.00000 -0.08006 -0.07970 4.53026 R18 2.04881 0.00154 0.00000 -0.00176 -0.00176 2.04705 R19 2.68548 0.00093 0.00000 0.00496 0.00496 2.69044 R20 2.67999 0.00052 0.00000 0.01107 0.01107 2.69106 A1 2.06218 -0.00041 0.00000 -0.00343 -0.00341 2.05877 A2 2.09575 0.00254 0.00000 -0.00220 -0.00242 2.09334 A3 2.10968 -0.00210 0.00000 0.00660 0.00683 2.11650 A4 2.05354 0.00093 0.00000 0.00577 0.00567 2.05921 A5 2.11148 -0.00396 0.00000 -0.01617 -0.01725 2.09423 A6 2.11495 0.00294 0.00000 0.00598 0.00566 2.12060 A7 2.12093 -0.00047 0.00000 -0.00207 -0.00209 2.11885 A8 2.04020 0.00005 0.00000 0.00379 0.00376 2.04396 A9 2.12157 0.00043 0.00000 -0.00135 -0.00137 2.12020 A10 2.10536 -0.00042 0.00000 -0.00048 -0.00057 2.10479 A11 2.12511 0.00052 0.00000 -0.00215 -0.00218 2.12293 A12 2.05250 -0.00008 0.00000 0.00298 0.00295 2.05546 A13 2.10418 0.00007 0.00000 0.00068 0.00062 2.10480 A14 2.05291 -0.00030 0.00000 0.00254 0.00257 2.05548 A15 2.12608 0.00024 0.00000 -0.00323 -0.00319 2.12289 A16 2.11885 0.00032 0.00000 0.00049 0.00041 2.11926 A17 2.04223 -0.00040 0.00000 0.00217 0.00221 2.04443 A18 2.12188 0.00009 0.00000 -0.00256 -0.00253 2.11935 A19 2.19943 -0.00026 0.00000 -0.03023 -0.03125 2.16818 A20 1.62470 0.00236 0.00000 -0.01767 -0.01759 1.60711 A21 2.07360 -0.00081 0.00000 0.03503 0.03394 2.10755 A22 1.52030 -0.00250 0.00000 -0.04820 -0.04916 1.47114 A23 1.96563 0.00057 0.00000 -0.00996 -0.00834 1.95729 A24 1.86020 0.00164 0.00000 0.08104 0.07972 1.93992 A25 2.19326 -0.00247 0.00000 -0.02843 -0.02899 2.16427 A26 1.58166 -0.00300 0.00000 0.00142 0.00177 1.58343 A27 2.09450 0.00380 0.00000 0.02688 0.02683 2.12133 A28 1.38733 0.00129 0.00000 0.03726 0.03822 1.42555 A29 1.96382 -0.00117 0.00000 -0.00881 -0.00899 1.95483 A30 1.99842 0.00035 0.00000 -0.01186 -0.01246 1.98596 A31 1.27325 0.00068 0.00000 0.00448 0.00338 1.27663 A32 1.79384 0.00411 0.00000 0.13515 0.13192 1.92575 A33 1.97995 -0.00054 0.00000 -0.06573 -0.06673 1.91322 A34 1.84125 0.00659 0.00000 0.12191 0.11861 1.95986 A35 1.95175 -0.00308 0.00000 -0.06386 -0.06494 1.88681 A36 2.33389 -0.00460 0.00000 -0.07927 -0.07621 2.25767 D1 0.03551 -0.00064 0.00000 -0.02793 -0.02781 0.00770 D2 -3.02094 0.00038 0.00000 0.03004 0.02980 -2.99114 D3 2.99005 -0.00071 0.00000 -0.02149 -0.02106 2.96899 D4 -0.06640 0.00030 0.00000 0.03648 0.03656 -0.02984 D5 -0.05252 0.00042 0.00000 0.02061 0.02046 -0.03207 D6 3.11189 0.00024 0.00000 0.01557 0.01555 3.12745 D7 -3.00551 -0.00003 0.00000 0.01511 0.01466 -2.99085 D8 0.15891 -0.00021 0.00000 0.01007 0.00975 0.16867 D9 0.78732 -0.00170 0.00000 -0.09575 -0.09528 0.69204 D10 -0.76020 -0.00031 0.00000 -0.02218 -0.02270 -0.78291 D11 -2.69481 -0.00345 0.00000 -0.11577 -0.11642 -2.81124 D12 -2.54649 -0.00157 0.00000 -0.09025 -0.08944 -2.63593 D13 2.18917 -0.00018 0.00000 -0.01668 -0.01687 2.17230 D14 0.25457 -0.00332 0.00000 -0.11027 -0.11059 0.14397 D15 0.00673 0.00053 0.00000 0.01623 0.01618 0.02290 D16 3.11552 0.00086 0.00000 0.02872 0.02882 -3.13884 D17 3.06299 -0.00085 0.00000 -0.04300 -0.04354 3.01946 D18 -0.11139 -0.00052 0.00000 -0.03051 -0.03089 -0.14228 D19 -0.54912 0.00016 0.00000 -0.05358 -0.05301 -0.60212 D20 0.80317 -0.00007 0.00000 -0.00214 -0.00135 0.80182 D21 2.88056 -0.00039 0.00000 -0.00650 -0.00607 2.87449 D22 2.68063 0.00132 0.00000 0.00650 0.00674 2.68737 D23 -2.25027 0.00110 0.00000 0.05794 0.05840 -2.19187 D24 -0.17288 0.00078 0.00000 0.05358 0.05367 -0.11921 D25 -0.03437 -0.00012 0.00000 0.00425 0.00423 -0.03014 D26 3.08460 0.00049 0.00000 0.02311 0.02313 3.10773 D27 3.14155 -0.00046 0.00000 -0.00892 -0.00907 3.13248 D28 -0.02266 0.00016 0.00000 0.00994 0.00983 -0.01283 D29 0.01812 -0.00012 0.00000 -0.01282 -0.01273 0.00539 D30 -3.11780 -0.00003 0.00000 -0.01214 -0.01213 -3.12993 D31 -3.10177 -0.00072 0.00000 -0.03085 -0.03086 -3.13263 D32 0.04550 -0.00063 0.00000 -0.03017 -0.03026 0.01524 D33 0.02630 -0.00001 0.00000 0.00001 -0.00005 0.02626 D34 -3.13916 0.00017 0.00000 0.00534 0.00513 -3.13403 D35 -3.12120 -0.00010 0.00000 -0.00069 -0.00065 -3.12186 D36 -0.00348 0.00008 0.00000 0.00464 0.00453 0.00104 D37 0.83926 0.00393 0.00000 0.03093 0.03173 0.87099 D38 -0.95027 -0.00208 0.00000 -0.06325 -0.06516 -1.01543 D39 2.70524 0.00088 0.00000 -0.02570 -0.02444 2.68080 D40 -1.35879 0.00432 0.00000 0.06224 0.06214 -1.29665 D41 3.13487 -0.00169 0.00000 -0.03193 -0.03475 3.10012 D42 0.50719 0.00126 0.00000 0.00562 0.00598 0.51317 D43 2.95643 0.00437 0.00000 0.08151 0.08299 3.03942 D44 1.16690 -0.00164 0.00000 -0.01266 -0.01389 1.15301 D45 -1.46078 0.00131 0.00000 0.02489 0.02683 -1.43395 D46 -0.87031 0.00172 0.00000 -0.00963 -0.01039 -0.88069 D47 0.85619 0.00452 0.00000 0.10369 0.10552 0.96171 D48 -2.77257 0.00152 0.00000 0.04890 0.04763 -2.72494 D49 1.33280 -0.00031 0.00000 -0.04363 -0.04422 1.28859 D50 3.05930 0.00249 0.00000 0.06969 0.07169 3.13100 D51 -0.56946 -0.00051 0.00000 0.01490 0.01380 -0.55566 D52 -3.02894 -0.00107 0.00000 -0.03740 -0.03800 -3.06694 D53 -1.30245 0.00173 0.00000 0.07592 0.07791 -1.22454 D54 1.35197 -0.00126 0.00000 0.02113 0.02002 1.37199 Item Value Threshold Converged? Maximum Force 0.021461 0.000450 NO RMS Force 0.003245 0.000300 NO Maximum Displacement 0.214977 0.001800 NO RMS Displacement 0.045818 0.001200 NO Predicted change in Energy=-4.277866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831615 0.746332 -0.391093 2 6 0 -0.803480 -0.711807 -0.463316 3 6 0 -1.975026 -1.442503 0.004008 4 6 0 -3.071456 -0.796059 0.467573 5 6 0 -3.096166 0.649783 0.546843 6 6 0 -2.025365 1.380439 0.152845 7 6 0 0.315249 1.467198 -0.625888 8 6 0 0.358516 -1.359612 -0.799718 9 1 0 -1.937693 -2.530191 -0.053907 10 1 0 -3.960847 -1.337318 0.788651 11 1 0 -3.997405 1.121445 0.937108 12 1 0 -2.026615 2.468687 0.213147 13 1 0 1.041640 1.224966 -1.394307 14 1 0 1.087739 -0.971546 -1.502946 15 16 0 1.602174 0.019955 0.715934 16 8 0 1.078977 -0.023859 2.039309 17 8 0 2.958050 0.044228 0.281288 18 1 0 0.485333 -2.421650 -0.628178 19 1 0 0.403277 2.494816 -0.289286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460198 0.000000 3 C 2.500899 1.457680 0.000000 4 C 2.851870 2.453033 1.354600 0.000000 5 C 2.453006 2.851449 2.435013 1.448224 0.000000 6 C 1.457052 2.500031 2.827311 2.435262 1.354883 7 C 1.374799 2.454800 3.756127 4.217554 3.698813 8 C 2.453240 1.372243 2.469467 3.699774 4.217313 9 H 3.474580 2.181875 1.089869 2.136487 3.437324 10 H 3.940240 3.453644 2.137806 1.089527 2.180531 11 H 3.453557 3.939944 3.396251 2.180520 1.089497 12 H 2.181659 3.474076 3.917117 3.437294 2.136283 13 H 2.178213 2.832366 4.262740 4.946584 4.606554 14 H 2.805574 2.173707 3.445757 4.605718 4.933093 15 S 2.770643 2.777278 3.929628 4.750829 4.743382 16 O 3.185971 3.206251 3.934709 4.504746 4.484760 17 O 3.912366 3.908340 5.159699 6.090626 6.090218 18 H 3.438993 2.147506 2.722454 4.061276 4.862254 19 H 2.143017 3.430595 4.609212 4.845252 4.043435 6 7 8 9 10 6 C 0.000000 7 C 2.468284 0.000000 8 C 3.754750 2.832480 0.000000 9 H 3.917073 4.624071 2.683108 0.000000 10 H 3.396549 5.305773 4.602207 2.495196 0.000000 11 H 2.138010 4.600162 5.305305 4.308013 2.463512 12 H 1.089918 2.681657 4.622836 5.006796 4.307915 13 H 3.438659 1.084798 2.738656 4.977379 6.029551 14 H 4.238502 2.704338 1.084845 3.698963 5.556386 15 S 3.914975 2.356093 2.397309 4.430187 5.726664 16 O 3.894578 3.147985 3.219220 4.445621 5.356225 17 O 5.161045 3.135635 3.145936 5.541506 7.073699 18 H 4.622714 3.892566 1.083251 2.492513 4.790793 19 H 2.708435 1.084919 3.888336 5.548535 5.907011 11 12 13 14 15 11 H 0.000000 12 H 2.494633 0.000000 13 H 5.553214 3.680345 0.000000 14 H 6.016076 4.947664 2.199680 0.000000 15 S 5.711172 4.406494 2.493865 2.484179 0.000000 16 O 5.319419 4.380908 3.653857 3.666846 1.423719 17 O 7.068865 5.543422 2.806133 2.777292 1.424046 18 H 5.924406 5.561753 3.767524 1.797474 3.002566 19 H 4.770346 2.481431 1.800305 3.735924 2.927927 16 17 18 19 16 O 0.000000 17 O 2.574139 0.000000 18 H 3.635560 3.608602 0.000000 19 H 3.496090 3.585777 4.928815 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 -0.652371 0.704200 -0.657946 2 6 0 -0.657878 -0.755079 -0.606443 3 6 0 -1.813174 -1.414074 -0.009916 4 6 0 -2.866174 -0.703479 0.460392 5 6 0 -2.857065 0.744059 0.416750 6 6 0 -1.797841 1.411731 -0.100903 7 6 0 0.492261 1.373641 -1.020908 8 6 0 0.468270 -1.457948 -0.954030 9 1 0 -1.801217 -2.503364 0.023519 10 1 0 -3.745011 -1.193201 0.878585 11 1 0 -3.723238 1.269460 0.817625 12 1 0 -1.773633 2.500873 -0.134141 13 1 0 1.165505 1.049269 -1.807237 14 1 0 1.160926 -1.149041 -1.729718 15 16 0 1.829301 0.012879 0.361780 16 8 0 1.386911 0.094027 1.712588 17 8 0 3.156399 -0.033682 -0.152565 18 1 0 0.584018 -2.504578 -0.699861 19 1 0 0.621180 2.423455 -0.779414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0230709 0.6985455 0.6499281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6415725345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.012515 -0.004067 -0.003056 Ang= -1.55 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) = 0.428544045616E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311354 0.000001413 0.000799833 2 6 -0.000626190 -0.000251271 -0.003148669 3 6 0.000162926 -0.000106119 0.000704305 4 6 -0.000183410 -0.000045096 -0.000411885 5 6 0.000088201 0.000080029 0.000162657 6 6 -0.000041045 -0.000061547 0.000835303 7 6 0.000138324 0.000843731 0.000419791 8 6 0.000413198 0.000520861 0.000520144 9 1 -0.000017838 0.000004163 0.000004346 10 1 0.000143043 -0.000018278 0.000361474 11 1 -0.000059178 0.000012282 -0.000149823 12 1 -0.000020185 0.000003710 0.000015124 13 1 0.000547074 -0.000721592 0.000542963 14 1 0.000358862 -0.000279657 -0.000120265 15 16 -0.002193090 -0.000407952 0.000339421 16 8 0.001323652 -0.000233421 0.000646644 17 8 0.000084138 0.000267611 -0.000104760 18 1 -0.000147979 -0.000007139 0.000024892 19 1 -0.000281858 0.000398271 -0.001441494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148669 RMS 0.000668434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040202 RMS 0.000310066 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04813 0.00271 0.00608 0.00865 0.00946 Eigenvalues --- 0.01259 0.01403 0.01734 0.01948 0.02215 Eigenvalues --- 0.02625 0.02721 0.02731 0.03025 0.03268 Eigenvalues --- 0.03423 0.03837 0.04304 0.04939 0.05139 Eigenvalues --- 0.05877 0.06389 0.06898 0.08102 0.10315 Eigenvalues --- 0.10756 0.10929 0.10974 0.11634 0.13650 Eigenvalues --- 0.14746 0.15384 0.15577 0.24078 0.24156 Eigenvalues --- 0.25582 0.25984 0.26315 0.26429 0.27660 Eigenvalues --- 0.28106 0.32838 0.37465 0.44396 0.44728 Eigenvalues --- 0.48014 0.50924 0.51548 0.53815 0.56828 Eigenvalues --- 0.72511 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.62915 -0.50902 0.24285 0.21022 -0.19808 D22 A31 A22 D44 D38 1 -0.18411 0.15862 0.14258 -0.11761 -0.10085 RFO step: Lambda0=5.243027510D-06 Lambda=-8.57017789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04484541 RMS(Int)= 0.00102301 Iteration 2 RMS(Cart)= 0.00131808 RMS(Int)= 0.00024900 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00024900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75937 0.00024 0.00000 0.00090 0.00090 2.76028 R2 2.75343 0.00030 0.00000 0.00227 0.00226 2.75569 R3 2.59799 0.00029 0.00000 0.01206 0.01193 2.60993 R4 2.75462 0.00015 0.00000 0.00130 0.00138 2.75599 R5 2.59316 -0.00021 0.00000 -0.00071 -0.00065 2.59252 R6 2.55982 0.00005 0.00000 -0.00441 -0.00439 2.55543 R7 2.05955 0.00000 0.00000 -0.00015 -0.00015 2.05941 R8 2.73675 0.00012 0.00000 0.00200 0.00193 2.73867 R9 2.05891 0.00000 0.00000 0.00016 0.00016 2.05906 R10 2.56036 -0.00001 0.00000 -0.00521 -0.00529 2.55507 R11 2.05885 0.00000 0.00000 0.00024 0.00024 2.05909 R12 2.05965 0.00000 0.00000 -0.00012 -0.00012 2.05953 R13 2.04997 0.00014 0.00000 -0.00024 -0.00024 2.04973 R14 4.45237 0.00026 0.00000 0.02592 0.02592 4.47829 R15 2.05020 -0.00009 0.00000 -0.00254 -0.00254 2.04766 R16 2.05006 0.00022 0.00000 0.00353 0.00353 2.05359 R17 4.53026 -0.00005 0.00000 -0.10748 -0.10739 4.42286 R18 2.04705 -0.00001 0.00000 0.00418 0.00418 2.05122 R19 2.69044 0.00012 0.00000 0.00106 0.00106 2.69150 R20 2.69106 0.00012 0.00000 0.00290 0.00290 2.69396 A1 2.05877 -0.00005 0.00000 0.00074 0.00098 2.05975 A2 2.09334 -0.00013 0.00000 -0.01103 -0.01148 2.08186 A3 2.11650 0.00020 0.00000 0.00744 0.00750 2.12400 A4 2.05921 0.00001 0.00000 -0.00116 -0.00169 2.05752 A5 2.09423 -0.00010 0.00000 -0.00678 -0.00784 2.08639 A6 2.12060 0.00004 0.00000 -0.00137 -0.00218 2.11842 A7 2.11885 -0.00003 0.00000 -0.00007 0.00008 2.11893 A8 2.04396 0.00003 0.00000 0.00198 0.00191 2.04586 A9 2.12020 0.00000 0.00000 -0.00193 -0.00201 2.11819 A10 2.10479 0.00005 0.00000 0.00116 0.00114 2.10593 A11 2.12293 -0.00002 0.00000 -0.00143 -0.00145 2.12148 A12 2.05546 -0.00002 0.00000 0.00031 0.00028 2.05574 A13 2.10480 0.00005 0.00000 0.00094 0.00083 2.10564 A14 2.05548 -0.00002 0.00000 0.00034 0.00039 2.05587 A15 2.12289 -0.00003 0.00000 -0.00126 -0.00121 2.12167 A16 2.11926 -0.00003 0.00000 -0.00122 -0.00126 2.11799 A17 2.04443 0.00004 0.00000 0.00096 0.00098 2.04541 A18 2.11935 -0.00001 0.00000 0.00029 0.00031 2.11966 A19 2.16818 -0.00015 0.00000 0.00230 0.00160 2.16979 A20 1.60711 -0.00024 0.00000 -0.03018 -0.03056 1.57656 A21 2.10755 0.00017 0.00000 0.01049 0.01073 2.11828 A22 1.47114 -0.00024 0.00000 -0.02160 -0.02134 1.44980 A23 1.95729 -0.00007 0.00000 -0.01401 -0.01356 1.94373 A24 1.93992 0.00061 0.00000 0.05842 0.05857 1.99849 A25 2.16427 0.00010 0.00000 0.01361 0.01257 2.17684 A26 1.58343 0.00003 0.00000 0.02187 0.02176 1.60519 A27 2.12133 0.00001 0.00000 -0.01437 -0.01451 2.10683 A28 1.42555 0.00019 0.00000 0.03943 0.03905 1.46460 A29 1.95483 -0.00012 0.00000 -0.01368 -0.01373 1.94111 A30 1.98596 -0.00014 0.00000 -0.01144 -0.01130 1.97467 A31 1.27663 -0.00010 0.00000 0.00393 0.00345 1.28009 A32 1.92575 0.00096 0.00000 0.05626 0.05631 1.98207 A33 1.91322 -0.00047 0.00000 -0.04438 -0.04429 1.86892 A34 1.95986 0.00092 0.00000 0.01027 0.00981 1.96967 A35 1.88681 -0.00039 0.00000 -0.00475 -0.00473 1.88208 A36 2.25767 -0.00063 0.00000 -0.01330 -0.01305 2.24462 D1 0.00770 -0.00024 0.00000 0.02302 0.02301 0.03071 D2 -2.99114 0.00019 0.00000 0.09528 0.09518 -2.89596 D3 2.96899 -0.00009 0.00000 0.00638 0.00642 2.97541 D4 -0.02984 0.00034 0.00000 0.07863 0.07858 0.04874 D5 -0.03207 0.00014 0.00000 -0.00554 -0.00560 -0.03767 D6 3.12745 0.00010 0.00000 -0.00741 -0.00747 3.11997 D7 -2.99085 0.00003 0.00000 0.01335 0.01349 -2.97735 D8 0.16867 -0.00002 0.00000 0.01148 0.01162 0.18029 D9 0.69204 -0.00086 0.00000 -0.08681 -0.08681 0.60523 D10 -0.78291 -0.00041 0.00000 -0.04009 -0.03996 -0.82286 D11 -2.81124 -0.00104 0.00000 -0.09374 -0.09370 -2.90494 D12 -2.63593 -0.00073 0.00000 -0.10480 -0.10482 -2.74076 D13 2.17230 -0.00028 0.00000 -0.05808 -0.05797 2.11433 D14 0.14397 -0.00091 0.00000 -0.11174 -0.11172 0.03226 D15 0.02290 0.00019 0.00000 -0.02781 -0.02774 -0.00484 D16 -3.13884 0.00023 0.00000 -0.02887 -0.02880 3.11554 D17 3.01946 -0.00025 0.00000 -0.10168 -0.10179 2.91767 D18 -0.14228 -0.00022 0.00000 -0.10274 -0.10285 -0.24513 D19 -0.60212 -0.00019 0.00000 -0.08769 -0.08779 -0.68992 D20 0.80182 0.00005 0.00000 -0.02642 -0.02633 0.77549 D21 2.87449 -0.00009 0.00000 -0.03003 -0.03005 2.84444 D22 2.68737 0.00025 0.00000 -0.01283 -0.01306 2.67431 D23 -2.19187 0.00050 0.00000 0.04843 0.04840 -2.14347 D24 -0.11921 0.00035 0.00000 0.04483 0.04468 -0.07452 D25 -0.03014 -0.00004 0.00000 0.01415 0.01411 -0.01603 D26 3.10773 0.00014 0.00000 0.02746 0.02745 3.13518 D27 3.13248 -0.00008 0.00000 0.01520 0.01517 -3.13554 D28 -0.01283 0.00010 0.00000 0.02852 0.02850 0.01568 D29 0.00539 -0.00007 0.00000 0.00456 0.00456 0.00995 D30 -3.12993 -0.00005 0.00000 0.00280 0.00283 -3.12710 D31 -3.13263 -0.00024 0.00000 -0.00825 -0.00828 -3.14091 D32 0.01524 -0.00022 0.00000 -0.01001 -0.01001 0.00523 D33 0.02626 0.00001 0.00000 -0.00867 -0.00862 0.01764 D34 -3.13403 0.00006 0.00000 -0.00671 -0.00666 -3.14069 D35 -3.12186 -0.00001 0.00000 -0.00683 -0.00682 -3.12868 D36 0.00104 0.00004 0.00000 -0.00488 -0.00486 -0.00381 D37 0.87099 0.00030 0.00000 0.02720 0.02756 0.89855 D38 -1.01543 -0.00047 0.00000 0.02604 0.02611 -0.98932 D39 2.68080 -0.00004 0.00000 0.03318 0.03350 2.71430 D40 -1.29665 0.00042 0.00000 0.02146 0.02121 -1.27543 D41 3.10012 -0.00035 0.00000 0.02031 0.01976 3.11989 D42 0.51317 0.00008 0.00000 0.02744 0.02715 0.54031 D43 3.03942 0.00056 0.00000 0.04198 0.04216 3.08159 D44 1.15301 -0.00021 0.00000 0.04082 0.04071 1.19372 D45 -1.43395 0.00021 0.00000 0.04796 0.04810 -1.38585 D46 -0.88069 -0.00030 0.00000 -0.00480 -0.00515 -0.88584 D47 0.96171 0.00053 0.00000 0.05633 0.05609 1.01780 D48 -2.72494 0.00015 0.00000 0.04087 0.04053 -2.68442 D49 1.28859 -0.00023 0.00000 0.00199 0.00229 1.29087 D50 3.13100 0.00061 0.00000 0.06312 0.06352 -3.08867 D51 -0.55566 0.00022 0.00000 0.04766 0.04796 -0.50770 D52 -3.06694 -0.00028 0.00000 0.00334 0.00326 -3.06368 D53 -1.22454 0.00056 0.00000 0.06447 0.06449 -1.16004 D54 1.37199 0.00017 0.00000 0.04901 0.04893 1.42093 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.223276 0.001800 NO RMS Displacement 0.045077 0.001200 NO Predicted change in Energy=-4.914585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838953 0.756251 -0.420138 2 6 0 -0.808751 -0.701478 -0.507807 3 6 0 -1.976465 -1.437506 -0.036992 4 6 0 -3.054463 -0.798476 0.471152 5 6 0 -3.072935 0.646431 0.581649 6 6 0 -2.017085 1.382790 0.168025 7 6 0 0.315765 1.472000 -0.668750 8 6 0 0.375839 -1.338454 -0.778212 9 1 0 -1.952505 -2.523016 -0.130481 10 1 0 -3.930498 -1.345666 0.818131 11 1 0 -3.959832 1.111867 1.010668 12 1 0 -2.016644 2.469869 0.245756 13 1 0 1.066770 1.187239 -1.397731 14 1 0 1.120755 -0.985684 -1.486450 15 16 0 1.540784 0.010797 0.738451 16 8 0 1.023080 -0.071306 2.062768 17 8 0 2.901553 0.066816 0.317201 18 1 0 0.492105 -2.399635 -0.581734 19 1 0 0.396765 2.520469 -0.407438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460675 0.000000 3 C 2.500661 1.458410 0.000000 4 C 2.849572 2.451732 1.352276 0.000000 5 C 2.450778 2.851368 2.434699 1.449244 0.000000 6 C 1.458246 2.502197 2.828030 2.434329 1.352083 7 C 1.381114 2.452437 3.757480 4.220530 3.705179 8 C 2.447800 1.371901 2.468310 3.690455 4.205120 9 H 3.475269 2.183701 1.089792 2.133146 3.436261 10 H 3.938150 3.452303 2.134928 1.089610 2.181694 11 H 3.451602 3.939961 3.395680 2.181784 1.089621 12 H 2.183314 3.476249 3.917799 3.436561 2.133894 13 H 2.184770 2.806564 4.242897 4.941695 4.620344 14 H 2.830515 2.182089 3.449325 4.615159 4.952562 15 S 2.749759 2.753327 3.882001 4.673614 4.659938 16 O 3.211983 3.218785 3.908039 4.437158 4.414317 17 O 3.874322 3.877792 5.116981 6.020511 6.008361 18 H 3.428912 2.140427 2.704860 4.031181 4.831302 19 H 2.153979 3.441553 4.629797 4.868089 4.065603 6 7 8 9 10 6 C 0.000000 7 C 2.479988 0.000000 8 C 3.745213 2.813226 0.000000 9 H 3.917729 4.625466 2.691455 0.000000 10 H 3.395329 5.308560 4.592701 2.489674 0.000000 11 H 2.134880 4.607697 5.291711 4.306270 2.465238 12 H 1.089855 2.696701 4.612571 5.007452 4.306828 13 H 3.464101 1.084671 2.690784 4.948530 6.024811 14 H 4.265325 2.712351 1.086715 3.694181 5.563798 15 S 3.855669 2.369810 2.340478 4.402081 5.637488 16 O 3.866142 3.216097 3.177381 4.435688 5.264129 17 O 5.093824 3.103698 3.090945 5.519921 6.994495 18 H 4.600533 3.876625 1.085461 2.488970 4.757088 19 H 2.729862 1.083574 3.876751 5.570684 5.930787 11 12 13 14 15 11 H 0.000000 12 H 2.491032 0.000000 13 H 5.574298 3.722047 0.000000 14 H 6.037192 4.978419 2.175403 0.000000 15 S 5.616337 4.352595 2.484347 2.473779 0.000000 16 O 5.228406 4.358788 3.682513 3.666412 1.424280 17 O 6.975073 5.474344 2.750049 2.744477 1.425581 18 H 5.889493 5.539912 3.723138 1.792476 2.941563 19 H 4.793237 2.500753 1.790834 3.739189 2.986687 16 17 18 19 16 O 0.000000 17 O 2.568024 0.000000 18 H 3.563207 3.563271 0.000000 19 H 3.634761 3.580430 4.924113 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 -0.646611 0.726237 -0.675631 2 6 0 -0.650918 -0.734423 -0.670289 3 6 0 -1.800956 -1.411027 -0.081581 4 6 0 -2.831849 -0.715508 0.449609 5 6 0 -2.814652 0.733528 0.467111 6 6 0 -1.772616 1.416760 -0.057755 7 6 0 0.504082 1.397023 -1.040912 8 6 0 0.501379 -1.415343 -0.971405 9 1 0 -1.804478 -2.500544 -0.105785 10 1 0 -3.694919 -1.218524 0.884735 11 1 0 -3.663299 1.246274 0.918956 12 1 0 -1.745711 2.506261 -0.050852 13 1 0 1.201786 1.048737 -1.794846 14 1 0 1.206960 -1.126104 -1.745643 15 16 0 1.786250 -0.000703 0.379794 16 8 0 1.351633 0.013790 1.736065 17 8 0 3.118563 -0.004000 -0.127369 18 1 0 0.608744 -2.464382 -0.714081 19 1 0 0.622190 2.457734 -0.853633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938798 0.7113055 0.6655929 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 338.3368539627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013635 0.002339 -0.000084 Ang= -1.59 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) = 0.432914586713E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005405484 0.002190708 -0.001357895 2 6 -0.004372784 0.003934468 0.003797845 3 6 0.002627517 -0.000856196 -0.002315640 4 6 -0.002557424 0.002161686 0.001541048 5 6 -0.002643811 -0.002519594 0.001050941 6 6 0.003665042 0.001537800 -0.003107914 7 6 -0.005850505 -0.003118140 0.002294604 8 6 0.004330585 -0.003691464 -0.001754980 9 1 0.000495496 -0.000135906 0.000324557 10 1 -0.000301763 0.000189235 -0.000178554 11 1 -0.000174615 -0.000178494 0.000048486 12 1 0.000276214 0.000084689 -0.000030668 13 1 -0.000494621 -0.000125650 -0.000890488 14 1 -0.000497131 0.000548443 0.000022153 15 16 -0.000646233 0.000667626 -0.001119279 16 8 0.000380697 0.000048578 0.000256581 17 8 0.000215445 -0.000165720 0.000162002 18 1 0.000206333 -0.000054433 -0.000010959 19 1 -0.000063926 -0.000517637 0.001268161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850505 RMS 0.002063403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006759040 RMS 0.001042743 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04864 0.00282 0.00651 0.00793 0.00997 Eigenvalues --- 0.01269 0.01493 0.01695 0.01936 0.02219 Eigenvalues --- 0.02646 0.02713 0.02733 0.03022 0.03151 Eigenvalues --- 0.03342 0.03810 0.04308 0.04929 0.05192 Eigenvalues --- 0.05806 0.06444 0.06947 0.08131 0.10321 Eigenvalues --- 0.10755 0.10923 0.10974 0.11470 0.13645 Eigenvalues --- 0.14592 0.15366 0.15528 0.24076 0.24159 Eigenvalues --- 0.25618 0.25999 0.26317 0.26420 0.27658 Eigenvalues --- 0.28106 0.33042 0.37582 0.44695 0.44990 Eigenvalues --- 0.48016 0.51193 0.51562 0.53836 0.56974 Eigenvalues --- 0.72626 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.60424 -0.53064 0.23292 -0.22182 -0.20332 D12 A31 A22 D44 D20 1 0.19113 0.16237 0.12737 -0.11405 -0.10534 RFO step: Lambda0=3.610180159D-05 Lambda=-6.81804931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03323885 RMS(Int)= 0.00039648 Iteration 2 RMS(Cart)= 0.00054843 RMS(Int)= 0.00006855 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76028 -0.00111 0.00000 -0.00197 -0.00200 2.75827 R2 2.75569 -0.00160 0.00000 -0.00158 -0.00158 2.75411 R3 2.60993 -0.00676 0.00000 -0.01535 -0.01540 2.59452 R4 2.75599 -0.00068 0.00000 -0.00220 -0.00219 2.75381 R5 2.59252 0.00465 0.00000 0.00616 0.00618 2.59869 R6 2.55543 0.00327 0.00000 0.00584 0.00584 2.56127 R7 2.05941 0.00012 0.00000 0.00020 0.00020 2.05961 R8 2.73867 -0.00108 0.00000 -0.00257 -0.00258 2.73609 R9 2.05906 0.00009 0.00000 -0.00017 -0.00017 2.05890 R10 2.55507 0.00354 0.00000 0.00624 0.00623 2.56130 R11 2.05909 0.00008 0.00000 -0.00019 -0.00019 2.05890 R12 2.05953 0.00008 0.00000 0.00005 0.00005 2.05958 R13 2.04973 0.00029 0.00000 0.00217 0.00217 2.05190 R14 4.47829 -0.00060 0.00000 0.00568 0.00570 4.48399 R15 2.04766 -0.00020 0.00000 0.00101 0.00101 2.04867 R16 2.05359 -0.00018 0.00000 -0.00205 -0.00205 2.05154 R17 4.42286 -0.00018 0.00000 0.04456 0.04459 4.46746 R18 2.05122 0.00007 0.00000 -0.00255 -0.00255 2.04867 R19 2.69150 0.00010 0.00000 -0.00052 -0.00052 2.69098 R20 2.69396 0.00015 0.00000 0.00024 0.00024 2.69420 A1 2.05975 0.00031 0.00000 -0.00079 -0.00079 2.05895 A2 2.08186 0.00130 0.00000 0.01169 0.01151 2.09337 A3 2.12400 -0.00158 0.00000 -0.00726 -0.00728 2.11672 A4 2.05752 0.00061 0.00000 0.00209 0.00191 2.05942 A5 2.08639 -0.00096 0.00000 0.00499 0.00471 2.09110 A6 2.11842 0.00046 0.00000 0.00008 -0.00009 2.11834 A7 2.11893 -0.00006 0.00000 0.00015 0.00015 2.11908 A8 2.04586 -0.00029 0.00000 -0.00161 -0.00161 2.04426 A9 2.11819 0.00036 0.00000 0.00152 0.00152 2.11971 A10 2.10593 -0.00062 0.00000 -0.00129 -0.00132 2.10461 A11 2.12148 0.00057 0.00000 0.00158 0.00159 2.12306 A12 2.05574 0.00005 0.00000 -0.00024 -0.00024 2.05550 A13 2.10564 -0.00044 0.00000 -0.00095 -0.00099 2.10465 A14 2.05587 -0.00003 0.00000 -0.00039 -0.00037 2.05549 A15 2.12167 0.00046 0.00000 0.00134 0.00136 2.12303 A16 2.11799 0.00021 0.00000 0.00119 0.00116 2.11915 A17 2.04541 -0.00038 0.00000 -0.00124 -0.00123 2.04418 A18 2.11966 0.00017 0.00000 0.00005 0.00007 2.11973 A19 2.16979 0.00002 0.00000 -0.00196 -0.00193 2.16786 A20 1.57656 0.00134 0.00000 0.01582 0.01562 1.59218 A21 2.11828 -0.00060 0.00000 -0.00306 -0.00296 2.11532 A22 1.44980 -0.00046 0.00000 -0.00905 -0.00900 1.44080 A23 1.94373 0.00049 0.00000 0.00781 0.00769 1.95141 A24 1.99849 -0.00072 0.00000 -0.01750 -0.01736 1.98113 A25 2.17684 -0.00105 0.00000 -0.00828 -0.00842 2.16842 A26 1.60519 -0.00075 0.00000 -0.00746 -0.00749 1.59771 A27 2.10683 0.00097 0.00000 0.00536 0.00531 2.11214 A28 1.46460 0.00021 0.00000 -0.01553 -0.01570 1.44890 A29 1.94111 0.00012 0.00000 0.01027 0.01025 1.95135 A30 1.97467 0.00017 0.00000 0.00074 0.00084 1.97551 A31 1.28009 -0.00027 0.00000 -0.00011 -0.00025 1.27983 A32 1.98207 -0.00023 0.00000 0.00600 0.00604 1.98811 A33 1.86892 0.00061 0.00000 -0.00453 -0.00452 1.86441 A34 1.96967 0.00048 0.00000 0.00281 0.00285 1.97252 A35 1.88208 -0.00017 0.00000 -0.00494 -0.00494 1.87714 A36 2.24462 -0.00035 0.00000 0.00032 0.00030 2.24492 D1 0.03071 -0.00004 0.00000 -0.02383 -0.02385 0.00686 D2 -2.89596 -0.00061 0.00000 -0.06018 -0.06025 -2.95621 D3 2.97541 -0.00009 0.00000 -0.00458 -0.00454 2.97087 D4 0.04874 -0.00067 0.00000 -0.04093 -0.04094 0.00780 D5 -0.03767 0.00007 0.00000 0.00987 0.00983 -0.02784 D6 3.11997 0.00006 0.00000 0.01012 0.01006 3.13004 D7 -2.97735 -0.00022 0.00000 -0.01215 -0.01200 -2.98935 D8 0.18029 -0.00024 0.00000 -0.01190 -0.01176 0.16852 D9 0.60523 0.00082 0.00000 0.02836 0.02834 0.63357 D10 -0.82286 0.00046 0.00000 0.02826 0.02837 -0.79450 D11 -2.90494 0.00061 0.00000 0.03960 0.03966 -2.86528 D12 -2.74076 0.00100 0.00000 0.04921 0.04915 -2.69161 D13 2.11433 0.00064 0.00000 0.04911 0.04918 2.16352 D14 0.03226 0.00079 0.00000 0.06045 0.06048 0.09273 D15 -0.00484 -0.00001 0.00000 0.02368 0.02374 0.01890 D16 3.11554 0.00011 0.00000 0.02671 0.02675 -3.14090 D17 2.91767 0.00039 0.00000 0.06137 0.06136 2.97903 D18 -0.24513 0.00051 0.00000 0.06440 0.06437 -0.18076 D19 -0.68992 0.00045 0.00000 0.03704 0.03697 -0.65295 D20 0.77549 0.00023 0.00000 0.01327 0.01317 0.78866 D21 2.84444 0.00027 0.00000 0.01094 0.01089 2.85533 D22 2.67431 -0.00016 0.00000 -0.00090 -0.00097 2.67334 D23 -2.14347 -0.00038 0.00000 -0.02466 -0.02476 -2.16823 D24 -0.07452 -0.00034 0.00000 -0.02700 -0.02705 -0.10157 D25 -0.01603 0.00005 0.00000 -0.00854 -0.00855 -0.02459 D26 3.13518 -0.00010 0.00000 -0.01452 -0.01453 3.12065 D27 -3.13554 -0.00007 0.00000 -0.01166 -0.01166 3.13599 D28 0.01568 -0.00022 0.00000 -0.01764 -0.01763 -0.00196 D29 0.00995 -0.00001 0.00000 -0.00665 -0.00666 0.00329 D30 -3.12710 -0.00007 0.00000 -0.00613 -0.00611 -3.13321 D31 -3.14091 0.00013 0.00000 -0.00088 -0.00090 3.14138 D32 0.00523 0.00007 0.00000 -0.00036 -0.00035 0.00488 D33 0.01764 -0.00006 0.00000 0.00568 0.00572 0.02335 D34 -3.14069 -0.00005 0.00000 0.00541 0.00546 -3.13522 D35 -3.12868 0.00001 0.00000 0.00513 0.00514 -3.12353 D36 -0.00381 0.00002 0.00000 0.00486 0.00489 0.00108 D37 0.89855 0.00039 0.00000 -0.01997 -0.01991 0.87864 D38 -0.98932 -0.00008 0.00000 -0.02199 -0.02194 -1.01126 D39 2.71430 0.00000 0.00000 -0.02424 -0.02421 2.69009 D40 -1.27543 0.00053 0.00000 -0.01641 -0.01635 -1.29178 D41 3.11989 0.00005 0.00000 -0.01844 -0.01838 3.10151 D42 0.54031 0.00014 0.00000 -0.02068 -0.02065 0.51967 D43 3.08159 0.00022 0.00000 -0.02032 -0.02036 3.06122 D44 1.19372 -0.00025 0.00000 -0.02235 -0.02239 1.17133 D45 -1.38585 -0.00017 0.00000 -0.02459 -0.02466 -1.41051 D46 -0.88584 0.00123 0.00000 0.00975 0.00969 -0.87615 D47 1.01780 0.00080 0.00000 0.01582 0.01576 1.03356 D48 -2.68442 0.00061 0.00000 0.01350 0.01346 -2.67095 D49 1.29087 0.00025 0.00000 0.00271 0.00275 1.29362 D50 -3.08867 -0.00018 0.00000 0.00878 0.00881 -3.07985 D51 -0.50770 -0.00037 0.00000 0.00646 0.00652 -0.50119 D52 -3.06368 0.00048 0.00000 0.00745 0.00743 -3.05625 D53 -1.16004 0.00005 0.00000 0.01353 0.01350 -1.14654 D54 1.42093 -0.00014 0.00000 0.01120 0.01120 1.43213 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.156614 0.001800 NO RMS Displacement 0.033189 0.001200 NO Predicted change in Energy=-3.362062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834433 0.753048 -0.398553 2 6 0 -0.806595 -0.704082 -0.479018 3 6 0 -1.975563 -1.437494 -0.010822 4 6 0 -3.069053 -0.793988 0.465828 5 6 0 -3.094341 0.651121 0.551698 6 6 0 -2.026398 1.384493 0.153304 7 6 0 0.309293 1.474455 -0.636227 8 6 0 0.368746 -1.349612 -0.783908 9 1 0 -1.939324 -2.524792 -0.076779 10 1 0 -3.952420 -1.337869 0.798868 11 1 0 -3.993655 1.120382 0.949301 12 1 0 -2.027970 2.472497 0.217218 13 1 0 1.057201 1.206657 -1.376441 14 1 0 1.101435 -0.980966 -1.495146 15 16 0 1.579798 0.006026 0.727532 16 8 0 1.105957 -0.092812 2.066747 17 8 0 2.925875 0.071926 0.262369 18 1 0 0.488417 -2.410565 -0.595888 19 1 0 0.388317 2.514881 -0.342017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459615 0.000000 3 C 2.500197 1.457253 0.000000 4 C 2.852017 2.453474 1.355365 0.000000 5 C 2.453680 2.851795 2.435242 1.447879 0.000000 6 C 1.457412 2.499979 2.827212 2.435278 1.355379 7 C 1.372962 2.452742 3.753817 4.215872 3.697805 8 C 2.453022 1.375170 2.470055 3.699868 4.216603 9 H 3.473982 2.181709 1.089900 2.136912 3.437364 10 H 3.940506 3.454113 2.138571 1.089522 2.180246 11 H 3.454320 3.940319 3.396654 2.180240 1.089523 12 H 2.181791 3.473782 3.916986 3.437381 2.136922 13 H 2.177224 2.816030 4.249012 4.941914 4.611034 14 H 2.820798 2.179394 3.446672 4.612304 4.945484 15 S 2.766699 2.766747 3.907622 4.724440 4.721720 16 O 3.249354 3.242287 3.952243 4.526069 4.526733 17 O 3.878229 3.883706 5.135861 6.060558 6.054929 18 H 3.434723 2.145413 2.712999 4.049216 4.850467 19 H 2.145313 3.436321 4.617237 4.853311 4.049843 6 7 8 9 10 6 C 0.000000 7 C 2.467165 0.000000 8 C 3.753719 2.828550 0.000000 9 H 3.917018 4.622038 2.684822 0.000000 10 H 3.396699 5.303853 4.601934 2.495616 0.000000 11 H 2.138566 4.599416 5.304284 4.308179 2.463194 12 H 1.089881 2.680906 4.621149 5.006714 4.308214 13 H 3.446785 1.085817 2.712854 4.959032 6.025187 14 H 4.253953 2.719250 1.085629 3.693424 5.561594 15 S 3.903147 2.372827 2.364076 4.408648 5.693556 16 O 3.956683 3.224449 3.201447 4.447805 5.361423 17 O 5.124425 3.101784 3.107149 5.525226 7.041753 18 H 4.613897 3.889356 1.084110 2.485246 4.776720 19 H 2.711820 1.084108 3.889724 5.557568 5.915005 11 12 13 14 15 11 H 0.000000 12 H 2.495612 0.000000 13 H 5.561265 3.695995 0.000000 14 H 6.029173 4.965055 2.191288 0.000000 15 S 5.688088 4.399988 2.478170 2.478565 0.000000 16 O 5.359717 4.452311 3.680563 3.670956 1.424006 17 O 7.032142 5.505030 2.732262 2.743360 1.425707 18 H 5.911359 5.553165 3.743939 1.796722 2.963523 19 H 4.776380 2.480521 1.796910 3.749558 2.976225 16 17 18 19 16 O 0.000000 17 O 2.568077 0.000000 18 H 3.583707 3.583374 0.000000 19 H 3.621770 3.573865 4.933000 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 -0.655539 0.734068 -0.640077 2 6 0 -0.656830 -0.725524 -0.648195 3 6 0 -1.805701 -1.411784 -0.071368 4 6 0 -2.856068 -0.724143 0.439411 5 6 0 -2.852087 0.723663 0.453366 6 6 0 -1.799604 1.415322 -0.047574 7 6 0 0.482548 1.420253 -0.984944 8 6 0 0.486058 -1.408284 -0.992779 9 1 0 -1.791606 -2.501516 -0.084287 10 1 0 -3.725393 -1.233435 0.854085 11 1 0 -3.716567 1.229585 0.882059 12 1 0 -1.779225 2.504978 -0.038892 13 1 0 1.177559 1.101509 -1.755891 14 1 0 1.178189 -1.089754 -1.766139 15 16 0 1.812556 -0.003457 0.369469 16 8 0 1.422935 -0.026535 1.738941 17 8 0 3.127366 0.012916 -0.181574 18 1 0 0.599927 -2.460765 -0.759086 19 1 0 0.597156 2.472224 -0.749333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063833 0.7006881 0.6539724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6826995791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007514 -0.003428 -0.001193 Ang= -0.96 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) = 0.401442656204E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939550 -0.000316231 -0.000015232 2 6 0.000572620 -0.000362713 -0.000154844 3 6 -0.000280330 0.000244544 0.000246467 4 6 0.000402838 -0.000231500 -0.000252920 5 6 0.000499170 0.000330221 -0.000124244 6 6 -0.000648844 -0.000333686 0.000284630 7 6 0.000980473 0.000365492 -0.000092958 8 6 -0.000654564 0.000137486 0.000100757 9 1 -0.000009298 0.000022953 0.000100099 10 1 0.000048591 -0.000037661 0.000002245 11 1 0.000017017 0.000040690 -0.000069513 12 1 -0.000070780 -0.000018996 0.000012849 13 1 -0.000025373 0.000106989 -0.000110134 14 1 0.000006289 0.000175985 0.000047889 15 16 -0.000130379 -0.000032177 0.000198622 16 8 0.000100604 0.000123516 -0.000050150 17 8 -0.000048753 -0.000118855 0.000006822 18 1 0.000070953 -0.000057338 -0.000129825 19 1 0.000109314 -0.000038718 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980473 RMS 0.000287709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002539 RMS 0.000158280 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04858 0.00530 0.00670 0.00736 0.01012 Eigenvalues --- 0.01269 0.01537 0.01674 0.01927 0.02201 Eigenvalues --- 0.02597 0.02707 0.02733 0.03013 0.03069 Eigenvalues --- 0.03339 0.03868 0.04305 0.04937 0.05143 Eigenvalues --- 0.05870 0.06415 0.06907 0.08120 0.10315 Eigenvalues --- 0.10758 0.10930 0.10975 0.11704 0.13620 Eigenvalues --- 0.14703 0.15380 0.15559 0.24084 0.24161 Eigenvalues --- 0.25634 0.26019 0.26319 0.26428 0.27663 Eigenvalues --- 0.28106 0.33386 0.37694 0.44703 0.45584 Eigenvalues --- 0.48019 0.51373 0.51669 0.53898 0.57342 Eigenvalues --- 0.72965 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.59523 -0.53862 0.23020 -0.22502 -0.20092 D12 A31 D44 A22 D38 1 0.18016 0.16063 -0.12424 0.12101 -0.11062 RFO step: Lambda0=1.338349018D-07 Lambda=-2.50693766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607224 RMS(Int)= 0.00001946 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75827 0.00007 0.00000 0.00068 0.00068 2.75896 R2 2.75411 0.00017 0.00000 -0.00025 -0.00025 2.75386 R3 2.59452 0.00100 0.00000 0.00321 0.00321 2.59773 R4 2.75381 -0.00010 0.00000 -0.00007 -0.00007 2.75374 R5 2.59869 -0.00057 0.00000 -0.00130 -0.00129 2.59740 R6 2.56127 -0.00054 0.00000 -0.00084 -0.00084 2.56043 R7 2.05961 -0.00003 0.00000 -0.00003 -0.00003 2.05958 R8 2.73609 0.00005 0.00000 0.00008 0.00008 2.73618 R9 2.05890 -0.00002 0.00000 0.00001 0.00001 2.05891 R10 2.56130 -0.00066 0.00000 -0.00090 -0.00090 2.56040 R11 2.05890 -0.00002 0.00000 0.00001 0.00001 2.05891 R12 2.05958 -0.00002 0.00000 0.00000 0.00000 2.05958 R13 2.05190 0.00003 0.00000 0.00002 0.00002 2.05191 R14 4.48399 0.00003 0.00000 -0.00714 -0.00714 4.47685 R15 2.04867 -0.00003 0.00000 -0.00033 -0.00033 2.04834 R16 2.05154 0.00003 0.00000 0.00062 0.00062 2.05216 R17 4.46746 0.00003 0.00000 0.00480 0.00479 4.47225 R18 2.04867 0.00004 0.00000 -0.00013 -0.00013 2.04854 R19 2.69098 -0.00009 0.00000 -0.00009 -0.00009 2.69089 R20 2.69420 -0.00005 0.00000 -0.00004 -0.00004 2.69416 A1 2.05895 -0.00006 0.00000 0.00009 0.00008 2.05904 A2 2.09337 -0.00031 0.00000 -0.00232 -0.00233 2.09104 A3 2.11672 0.00036 0.00000 0.00205 0.00206 2.11878 A4 2.05942 -0.00009 0.00000 -0.00032 -0.00033 2.05909 A5 2.09110 0.00022 0.00000 0.00006 0.00005 2.09115 A6 2.11834 -0.00013 0.00000 0.00014 0.00015 2.11849 A7 2.11908 0.00003 0.00000 -0.00004 -0.00005 2.11903 A8 2.04426 0.00003 0.00000 0.00032 0.00033 2.04458 A9 2.11971 -0.00006 0.00000 -0.00026 -0.00026 2.11945 A10 2.10461 0.00009 0.00000 0.00018 0.00018 2.10479 A11 2.12306 -0.00010 0.00000 -0.00038 -0.00038 2.12269 A12 2.05550 0.00001 0.00000 0.00019 0.00019 2.05569 A13 2.10465 0.00005 0.00000 0.00014 0.00014 2.10479 A14 2.05549 0.00003 0.00000 0.00020 0.00020 2.05569 A15 2.12303 -0.00008 0.00000 -0.00034 -0.00034 2.12269 A16 2.11915 -0.00002 0.00000 -0.00011 -0.00012 2.11904 A17 2.04418 0.00008 0.00000 0.00037 0.00037 2.04456 A18 2.11973 -0.00006 0.00000 -0.00027 -0.00027 2.11946 A19 2.16786 -0.00005 0.00000 -0.00099 -0.00101 2.16685 A20 1.59218 -0.00009 0.00000 0.00174 0.00174 1.59391 A21 2.11532 0.00012 0.00000 0.00018 0.00018 2.11550 A22 1.44080 0.00013 0.00000 0.00493 0.00494 1.44574 A23 1.95141 -0.00007 0.00000 -0.00048 -0.00047 1.95094 A24 1.98113 -0.00004 0.00000 -0.00315 -0.00315 1.97797 A25 2.16842 0.00002 0.00000 -0.00176 -0.00177 2.16665 A26 1.59771 0.00008 0.00000 -0.00285 -0.00285 1.59485 A27 2.11214 -0.00004 0.00000 0.00300 0.00300 2.11514 A28 1.44890 -0.00008 0.00000 -0.00138 -0.00138 1.44752 A29 1.95135 0.00002 0.00000 -0.00032 -0.00032 1.95104 A30 1.97551 -0.00001 0.00000 0.00104 0.00105 1.97656 A31 1.27983 0.00001 0.00000 -0.00058 -0.00058 1.27925 A32 1.98811 0.00009 0.00000 -0.00452 -0.00452 1.98359 A33 1.86441 -0.00007 0.00000 0.00495 0.00496 1.86936 A34 1.97252 0.00009 0.00000 0.00804 0.00804 1.98057 A35 1.87714 -0.00008 0.00000 -0.00645 -0.00643 1.87070 A36 2.24492 -0.00003 0.00000 -0.00119 -0.00119 2.24374 D1 0.00686 -0.00004 0.00000 -0.00759 -0.00759 -0.00073 D2 -2.95621 -0.00001 0.00000 -0.00682 -0.00683 -2.96303 D3 2.97087 -0.00003 0.00000 -0.00850 -0.00850 2.96237 D4 0.00780 0.00000 0.00000 -0.00773 -0.00774 0.00007 D5 -0.02784 0.00000 0.00000 0.00243 0.00244 -0.02540 D6 3.13004 0.00001 0.00000 0.00328 0.00328 3.13331 D7 -2.98935 0.00006 0.00000 0.00383 0.00383 -2.98552 D8 0.16852 0.00007 0.00000 0.00467 0.00467 0.17319 D9 0.63357 0.00008 0.00000 0.00912 0.00912 0.64268 D10 -0.79450 -0.00002 0.00000 0.00188 0.00188 -0.79262 D11 -2.86528 0.00005 0.00000 0.00445 0.00445 -2.86083 D12 -2.69161 0.00004 0.00000 0.00795 0.00795 -2.68365 D13 2.16352 -0.00006 0.00000 0.00072 0.00071 2.16423 D14 0.09273 0.00002 0.00000 0.00328 0.00328 0.09602 D15 0.01890 0.00006 0.00000 0.00763 0.00763 0.02653 D16 -3.14090 0.00006 0.00000 0.00877 0.00877 -3.13213 D17 2.97903 0.00006 0.00000 0.00684 0.00684 2.98587 D18 -0.18076 0.00006 0.00000 0.00799 0.00799 -0.17278 D19 -0.65295 0.00006 0.00000 0.00844 0.00844 -0.64451 D20 0.78866 0.00002 0.00000 0.00493 0.00493 0.79360 D21 2.85533 0.00005 0.00000 0.00529 0.00528 2.86061 D22 2.67334 0.00009 0.00000 0.00928 0.00927 2.68262 D23 -2.16823 0.00005 0.00000 0.00577 0.00577 -2.16246 D24 -0.10157 0.00008 0.00000 0.00612 0.00612 -0.09545 D25 -0.02459 -0.00003 0.00000 -0.00223 -0.00224 -0.02682 D26 3.12065 -0.00001 0.00000 -0.00082 -0.00082 3.11982 D27 3.13599 -0.00003 0.00000 -0.00343 -0.00343 3.13256 D28 -0.00196 -0.00001 0.00000 -0.00202 -0.00202 -0.00398 D29 0.00329 -0.00002 0.00000 -0.00330 -0.00330 -0.00001 D30 -3.13321 -0.00002 0.00000 -0.00360 -0.00360 -3.13681 D31 3.14138 -0.00004 0.00000 -0.00466 -0.00466 3.13672 D32 0.00488 -0.00003 0.00000 -0.00496 -0.00496 -0.00008 D33 0.02335 0.00004 0.00000 0.00310 0.00310 0.02645 D34 -3.13522 0.00003 0.00000 0.00223 0.00223 -3.13299 D35 -3.12353 0.00003 0.00000 0.00341 0.00341 -3.12013 D36 0.00108 0.00002 0.00000 0.00254 0.00254 0.00361 D37 0.87864 -0.00002 0.00000 0.00108 0.00108 0.87972 D38 -1.01126 -0.00012 0.00000 -0.00836 -0.00836 -1.01962 D39 2.69009 -0.00009 0.00000 -0.00712 -0.00712 2.68297 D40 -1.29178 0.00003 0.00000 0.00265 0.00264 -1.28914 D41 3.10151 -0.00006 0.00000 -0.00680 -0.00680 3.09471 D42 0.51967 -0.00003 0.00000 -0.00555 -0.00556 0.51411 D43 3.06122 0.00005 0.00000 0.00119 0.00119 3.06242 D44 1.17133 -0.00004 0.00000 -0.00825 -0.00825 1.16308 D45 -1.41051 -0.00001 0.00000 -0.00700 -0.00701 -1.41752 D46 -0.87615 -0.00015 0.00000 -0.00361 -0.00361 -0.87976 D47 1.03356 -0.00006 0.00000 -0.01014 -0.01014 1.02342 D48 -2.67095 -0.00009 0.00000 -0.01030 -0.01030 -2.68125 D49 1.29362 -0.00013 0.00000 -0.00495 -0.00495 1.28867 D50 -3.07985 -0.00005 0.00000 -0.01147 -0.01147 -3.09133 D51 -0.50119 -0.00008 0.00000 -0.01164 -0.01164 -0.51282 D52 -3.05625 -0.00014 0.00000 -0.00583 -0.00583 -3.06208 D53 -1.14654 -0.00005 0.00000 -0.01235 -0.01236 -1.15890 D54 1.43213 -0.00008 0.00000 -0.01252 -0.01252 1.41961 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.027412 0.001800 NO RMS Displacement 0.006075 0.001200 NO Predicted change in Energy=-1.250003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835168 0.753792 -0.398360 2 6 0 -0.806881 -0.703634 -0.479851 3 6 0 -1.973198 -1.437573 -0.006015 4 6 0 -3.067457 -0.794538 0.468240 5 6 0 -3.095744 0.650875 0.548627 6 6 0 -2.028434 1.384688 0.150963 7 6 0 0.312287 1.473683 -0.632445 8 6 0 0.366852 -1.348081 -0.790089 9 1 0 -1.933942 -2.525165 -0.064715 10 1 0 -3.949030 -1.339235 0.804708 11 1 0 -3.997189 1.120118 0.941415 12 1 0 -2.031888 2.472803 0.212883 13 1 0 1.057483 1.208039 -1.376174 14 1 0 1.098892 -0.973268 -1.499267 15 16 0 1.577444 0.004252 0.728634 16 8 0 1.103599 -0.083572 2.068563 17 8 0 2.924267 0.057420 0.264061 18 1 0 0.489159 -2.409853 -0.608912 19 1 0 0.394235 2.512552 -0.334201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459977 0.000000 3 C 2.500226 1.457217 0.000000 4 C 2.851568 2.453028 1.354923 0.000000 5 C 2.453075 2.851553 2.435026 1.447924 0.000000 6 C 1.457282 2.500242 2.827163 2.435008 1.354905 7 C 1.374661 2.452862 3.753834 4.216516 3.699543 8 C 2.452789 1.374485 2.469537 3.699227 4.216344 9 H 3.474217 2.181875 1.089881 2.136344 3.437034 10 H 3.940085 3.453575 2.137956 1.089530 2.180416 11 H 3.453632 3.940068 3.396461 2.180414 1.089530 12 H 2.181916 3.474231 3.916939 3.437024 2.136337 13 H 2.178207 2.816690 4.249897 4.942399 4.611354 14 H 2.816970 2.178046 3.447190 4.611019 4.942335 15 S 2.766337 2.765238 3.902003 4.720273 4.721144 16 O 3.247416 3.244816 3.950174 4.523740 4.525937 17 O 3.880346 3.879958 5.127680 6.055434 6.055881 18 H 3.436106 2.146523 2.715146 4.052039 4.853811 19 H 2.146808 3.436240 4.616918 4.854284 4.052799 6 7 8 9 10 6 C 0.000000 7 C 2.469944 0.000000 8 C 3.753798 2.826691 0.000000 9 H 3.916937 4.621542 2.684278 0.000000 10 H 3.396443 5.304407 4.601119 2.494575 0.000000 11 H 2.137945 4.601481 5.304241 4.307827 2.463620 12 H 1.089881 2.684768 4.621586 5.006630 4.307821 13 H 3.447642 1.085826 2.711865 4.960379 6.025780 14 H 4.250104 2.712508 1.085956 3.696540 5.560913 15 S 3.904057 2.369047 2.366612 4.399680 5.687940 16 O 3.955074 3.216623 3.211490 4.442850 5.357526 17 O 5.128711 3.103541 3.102746 5.511808 7.034568 18 H 4.616733 3.887633 1.084040 2.486135 4.779338 19 H 2.716024 1.083934 3.887552 5.556223 5.915854 11 12 13 14 15 11 H 0.000000 12 H 2.494579 0.000000 13 H 5.561354 3.697154 0.000000 14 H 6.025715 4.960711 2.185169 0.000000 15 S 5.689197 4.403069 2.479854 2.479535 0.000000 16 O 5.360725 4.450830 3.679212 3.677090 1.423957 17 O 7.035246 5.513634 2.738463 2.739276 1.425688 18 H 5.915364 5.556200 3.741767 1.796742 2.966698 19 H 4.780238 2.487359 1.796486 3.742306 2.970044 16 17 18 19 16 O 0.000000 17 O 2.567282 0.000000 18 H 3.599722 3.574810 0.000000 19 H 3.607815 3.575842 4.930978 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 -0.656613 0.732472 -0.642701 2 6 0 -0.655666 -0.727499 -0.646977 3 6 0 -1.800581 -1.413569 -0.062204 4 6 0 -2.852675 -0.726147 0.444121 5 6 0 -2.853873 0.721771 0.447946 6 6 0 -1.802925 1.413583 -0.054718 7 6 0 0.484474 1.417558 -0.986605 8 6 0 0.486114 -1.409121 -0.994740 9 1 0 -1.781632 -2.503283 -0.064426 10 1 0 -3.719293 -1.235825 0.863973 11 1 0 -3.721367 1.227785 0.870414 12 1 0 -1.785936 2.503328 -0.051554 13 1 0 1.176881 1.099140 -1.760039 14 1 0 1.177301 -1.086016 -1.767504 15 16 0 1.810973 -0.000968 0.370071 16 8 0 1.421792 -0.008932 1.739789 17 8 0 3.126269 0.002546 -0.179993 18 1 0 0.603543 -2.461898 -0.764492 19 1 0 0.600926 2.469060 -0.750605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057434 0.7010354 0.6544928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7050602257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002046 0.000091 -0.000339 Ang= 0.24 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) = 0.400221236237E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280255 0.000035306 -0.000117016 2 6 0.000070338 0.000133598 0.000002420 3 6 0.000025443 -0.000003021 -0.000004680 4 6 -0.000027613 0.000000783 0.000006672 5 6 -0.000036133 -0.000009557 -0.000009193 6 6 0.000104131 0.000013771 -0.000010562 7 6 -0.000255397 -0.000295709 0.000176230 8 6 0.000018255 0.000093725 0.000067255 9 1 -0.000006660 -0.000007842 -0.000020480 10 1 0.000001378 -0.000003057 0.000016641 11 1 -0.000000485 0.000001478 0.000012236 12 1 0.000001837 0.000005937 -0.000011214 13 1 -0.000006153 -0.000011796 -0.000003783 14 1 -0.000024086 -0.000004977 0.000019231 15 16 -0.000100817 0.000011660 -0.000069905 16 8 -0.000011320 0.000026555 0.000009952 17 8 0.000027703 -0.000003964 -0.000033766 18 1 -0.000019077 0.000012638 -0.000027648 19 1 -0.000041599 0.000004471 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295709 RMS 0.000078489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400356 RMS 0.000048373 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04830 0.00482 0.00631 0.00713 0.01002 Eigenvalues --- 0.01269 0.01500 0.01675 0.01932 0.02186 Eigenvalues --- 0.02463 0.02700 0.02732 0.02939 0.03030 Eigenvalues --- 0.03332 0.03884 0.04291 0.04922 0.05067 Eigenvalues --- 0.05854 0.06408 0.06890 0.08082 0.10314 Eigenvalues --- 0.10758 0.10931 0.10975 0.11747 0.13659 Eigenvalues --- 0.14701 0.15379 0.15558 0.24086 0.24164 Eigenvalues --- 0.25674 0.26023 0.26321 0.26428 0.27663 Eigenvalues --- 0.28106 0.33404 0.38013 0.44707 0.45835 Eigenvalues --- 0.48023 0.51461 0.51984 0.54008 0.57569 Eigenvalues --- 0.73042 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.59946 -0.52494 0.24155 -0.21787 -0.19875 D12 A31 D44 D38 A22 1 0.18372 0.15826 -0.13437 -0.12633 0.11502 RFO step: Lambda0=1.950546200D-07 Lambda=-1.01991929D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084081 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 -0.00016 0.00000 -0.00026 -0.00026 2.75870 R2 2.75386 -0.00006 0.00000 0.00010 0.00010 2.75397 R3 2.59773 -0.00040 0.00000 -0.00115 -0.00115 2.59659 R4 2.75374 0.00001 0.00000 0.00018 0.00018 2.75392 R5 2.59740 -0.00009 0.00000 -0.00049 -0.00049 2.59691 R6 2.56043 0.00003 0.00000 -0.00009 -0.00009 2.56035 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73618 0.00001 0.00000 0.00013 0.00013 2.73631 R9 2.05891 0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56040 0.00004 0.00000 -0.00005 -0.00005 2.56035 R11 2.05891 0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05958 0.00001 0.00000 0.00001 0.00001 2.05959 R13 2.05191 0.00000 0.00000 0.00012 0.00012 2.05203 R14 4.47685 -0.00012 0.00000 -0.00084 -0.00084 4.47601 R15 2.04834 0.00000 0.00000 0.00011 0.00011 2.04844 R16 2.05216 -0.00003 0.00000 -0.00011 -0.00011 2.05205 R17 4.47225 -0.00008 0.00000 0.00266 0.00266 4.47491 R18 2.04854 -0.00002 0.00000 -0.00019 -0.00019 2.04835 R19 2.69089 0.00001 0.00000 -0.00002 -0.00002 2.69087 R20 2.69416 0.00004 0.00000 0.00002 0.00002 2.69418 A1 2.05904 0.00003 0.00000 0.00005 0.00005 2.05909 A2 2.09104 0.00004 0.00000 0.00024 0.00024 2.09129 A3 2.11878 -0.00007 0.00000 -0.00039 -0.00040 2.11838 A4 2.05909 0.00002 0.00000 -0.00003 -0.00003 2.05907 A5 2.09115 -0.00002 0.00000 -0.00009 -0.00009 2.09106 A6 2.11849 0.00001 0.00000 0.00011 0.00011 2.11860 A7 2.11903 -0.00001 0.00000 0.00003 0.00003 2.11906 A8 2.04458 0.00000 0.00000 -0.00008 -0.00008 2.04451 A9 2.11945 0.00000 0.00000 0.00004 0.00004 2.11949 A10 2.10479 -0.00003 0.00000 -0.00002 -0.00002 2.10477 A11 2.12269 0.00001 0.00000 0.00006 0.00006 2.12274 A12 2.05569 0.00001 0.00000 -0.00003 -0.00003 2.05566 A13 2.10479 -0.00002 0.00000 -0.00004 -0.00004 2.10475 A14 2.05569 0.00001 0.00000 -0.00002 -0.00002 2.05567 A15 2.12269 0.00001 0.00000 0.00006 0.00006 2.12275 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A17 2.04456 -0.00001 0.00000 -0.00007 -0.00007 2.04448 A18 2.11946 0.00001 0.00000 0.00006 0.00006 2.11953 A19 2.16685 0.00000 0.00000 -0.00028 -0.00028 2.16657 A20 1.59391 0.00005 0.00000 0.00042 0.00043 1.59434 A21 2.11550 -0.00003 0.00000 0.00002 0.00002 2.11553 A22 1.44574 -0.00001 0.00000 -0.00030 -0.00030 1.44543 A23 1.95094 0.00002 0.00000 0.00026 0.00026 1.95120 A24 1.97797 -0.00001 0.00000 -0.00028 -0.00028 1.97769 A25 2.16665 -0.00002 0.00000 -0.00023 -0.00023 2.16642 A26 1.59485 -0.00001 0.00000 -0.00049 -0.00049 1.59437 A27 2.11514 0.00001 0.00000 0.00044 0.00044 2.11558 A28 1.44752 0.00001 0.00000 -0.00112 -0.00113 1.44639 A29 1.95104 0.00000 0.00000 0.00006 0.00006 1.95110 A30 1.97656 0.00001 0.00000 0.00074 0.00074 1.97730 A31 1.27925 -0.00007 0.00000 -0.00050 -0.00050 1.27875 A32 1.98359 -0.00001 0.00000 -0.00118 -0.00118 1.98241 A33 1.86936 0.00002 0.00000 0.00069 0.00069 1.87005 A34 1.98057 0.00003 0.00000 0.00060 0.00060 1.98116 A35 1.87070 -0.00001 0.00000 -0.00058 -0.00058 1.87012 A36 2.24374 0.00000 0.00000 0.00050 0.00049 2.24423 D1 -0.00073 0.00001 0.00000 -0.00001 -0.00001 -0.00074 D2 -2.96303 0.00000 0.00000 0.00002 0.00002 -2.96301 D3 2.96237 0.00000 0.00000 -0.00069 -0.00069 2.96168 D4 0.00007 -0.00001 0.00000 -0.00066 -0.00066 -0.00059 D5 -0.02540 0.00000 0.00000 -0.00004 -0.00004 -0.02544 D6 3.13331 0.00000 0.00000 0.00008 0.00008 3.13340 D7 -2.98552 -0.00001 0.00000 0.00059 0.00059 -2.98493 D8 0.17319 0.00000 0.00000 0.00071 0.00071 0.17390 D9 0.64268 0.00000 0.00000 -0.00036 -0.00036 0.64232 D10 -0.79262 -0.00002 0.00000 -0.00030 -0.00030 -0.79292 D11 -2.86083 -0.00003 0.00000 -0.00026 -0.00026 -2.86109 D12 -2.68365 0.00001 0.00000 -0.00102 -0.00102 -2.68468 D13 2.16423 -0.00002 0.00000 -0.00096 -0.00096 2.16327 D14 0.09602 -0.00003 0.00000 -0.00092 -0.00092 0.09509 D15 0.02653 -0.00001 0.00000 -0.00013 -0.00013 0.02640 D16 -3.13213 -0.00001 0.00000 -0.00022 -0.00022 -3.13234 D17 2.98587 -0.00001 0.00000 -0.00018 -0.00018 2.98570 D18 -0.17278 0.00000 0.00000 -0.00027 -0.00027 -0.17305 D19 -0.64451 0.00001 0.00000 0.00199 0.00199 -0.64253 D20 0.79360 0.00002 0.00000 0.00031 0.00031 0.79391 D21 2.86061 0.00003 0.00000 0.00103 0.00103 2.86164 D22 2.68262 0.00000 0.00000 0.00203 0.00203 2.68465 D23 -2.16246 0.00001 0.00000 0.00036 0.00036 -2.16210 D24 -0.09545 0.00002 0.00000 0.00108 0.00108 -0.09437 D25 -0.02682 0.00001 0.00000 0.00029 0.00029 -0.02653 D26 3.11982 0.00001 0.00000 0.00056 0.00056 3.12038 D27 3.13256 0.00001 0.00000 0.00039 0.00039 3.13295 D28 -0.00398 0.00001 0.00000 0.00065 0.00065 -0.00332 D29 -0.00001 0.00000 0.00000 -0.00033 -0.00033 -0.00035 D30 -3.13681 0.00000 0.00000 -0.00010 -0.00010 -3.13691 D31 3.13672 0.00000 0.00000 -0.00059 -0.00059 3.13613 D32 -0.00008 0.00000 0.00000 -0.00036 -0.00036 -0.00043 D33 0.02645 -0.00001 0.00000 0.00020 0.00020 0.02665 D34 -3.13299 -0.00001 0.00000 0.00007 0.00007 -3.13292 D35 -3.12013 -0.00001 0.00000 -0.00004 -0.00004 -3.12017 D36 0.00361 -0.00001 0.00000 -0.00017 -0.00017 0.00344 D37 0.87972 0.00001 0.00000 0.00001 0.00001 0.87973 D38 -1.01962 0.00000 0.00000 -0.00067 -0.00067 -1.02029 D39 2.68297 -0.00002 0.00000 -0.00090 -0.00090 2.68207 D40 -1.28914 0.00002 0.00000 0.00033 0.00033 -1.28882 D41 3.09471 0.00001 0.00000 -0.00035 -0.00035 3.09435 D42 0.51411 -0.00001 0.00000 -0.00058 -0.00058 0.51353 D43 3.06242 0.00000 0.00000 0.00017 0.00017 3.06259 D44 1.16308 -0.00001 0.00000 -0.00051 -0.00051 1.16257 D45 -1.41752 -0.00003 0.00000 -0.00073 -0.00073 -1.41825 D46 -0.87976 0.00003 0.00000 -0.00017 -0.00017 -0.87993 D47 1.02342 -0.00001 0.00000 -0.00175 -0.00175 1.02168 D48 -2.68125 0.00003 0.00000 -0.00091 -0.00091 -2.68217 D49 1.28867 0.00002 0.00000 -0.00027 -0.00027 1.28840 D50 -3.09133 -0.00002 0.00000 -0.00185 -0.00185 -3.09318 D51 -0.51282 0.00001 0.00000 -0.00102 -0.00102 -0.51384 D52 -3.06208 0.00002 0.00000 -0.00065 -0.00065 -3.06273 D53 -1.15890 -0.00002 0.00000 -0.00223 -0.00223 -1.16113 D54 1.41961 0.00002 0.00000 -0.00140 -0.00140 1.41821 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004592 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-4.124369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834967 0.753406 -0.398860 2 6 0 -0.806889 -0.703886 -0.480401 3 6 0 -1.973246 -1.437712 -0.006195 4 6 0 -3.067190 -0.794586 0.468537 5 6 0 -3.095318 0.650909 0.548784 6 6 0 -2.028004 1.384519 0.150853 7 6 0 0.312023 1.473085 -0.632313 8 6 0 0.366514 -1.348239 -0.790936 9 1 0 -1.934177 -2.525308 -0.065161 10 1 0 -3.948562 -1.339157 0.805749 11 1 0 -3.996576 1.120251 0.941895 12 1 0 -2.031211 2.472647 0.212684 13 1 0 1.057572 1.207136 -1.375673 14 1 0 1.099019 -0.972361 -1.498976 15 16 0 1.577195 0.004833 0.729247 16 8 0 1.102276 -0.081142 2.068904 17 8 0 2.924181 0.056950 0.264989 18 1 0 0.488925 -2.410093 -0.610921 19 1 0 0.393720 2.512052 -0.334141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500172 1.457312 0.000000 4 C 2.851574 2.453093 1.354878 0.000000 5 C 2.453105 2.851596 2.435033 1.447994 0.000000 6 C 1.457336 2.500208 2.827128 2.435022 1.354878 7 C 1.374054 2.452396 3.753294 4.215837 3.698775 8 C 2.452385 1.374226 2.469474 3.699071 4.216127 9 H 3.474130 2.181921 1.089894 2.136340 3.437082 10 H 3.940098 3.453673 2.137952 1.089535 2.180463 11 H 3.453690 3.940115 3.396456 2.180465 1.089533 12 H 2.181921 3.474147 3.916909 3.437081 2.136356 13 H 2.177553 2.815978 4.249300 4.941828 4.610794 14 H 2.815818 2.177627 3.447283 4.610858 4.941740 15 S 2.766136 2.765753 3.902235 4.719888 4.720419 16 O 3.246419 3.245256 3.950336 4.522679 4.523988 17 O 3.880327 3.880125 5.127606 6.055004 6.055386 18 H 3.435896 2.146465 2.715420 4.052288 4.854014 19 H 2.146322 3.435858 4.616353 4.853457 4.051765 6 7 8 9 10 6 C 0.000000 7 C 2.469194 0.000000 8 C 3.753485 2.826305 0.000000 9 H 3.916914 4.621063 2.684291 0.000000 10 H 3.396446 5.303707 4.601018 2.494631 0.000000 11 H 2.137957 4.600722 5.304027 4.307871 2.463641 12 H 1.089888 2.684006 4.621202 5.006613 4.307877 13 H 3.447104 1.085890 2.710982 4.959752 6.025246 14 H 4.249129 2.711213 1.085896 3.696992 5.560969 15 S 3.903272 2.368601 2.368018 4.400276 5.687367 16 O 3.952940 3.215073 3.213342 4.443898 5.356224 17 O 5.128314 3.103862 3.103417 5.511869 7.033927 18 H 4.616742 3.887264 1.083938 2.486474 4.779660 19 H 2.715013 1.083990 3.887320 5.555759 5.914945 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 H 5.560853 3.696617 0.000000 14 H 6.025111 4.959456 2.183376 0.000000 15 S 5.688259 4.401993 2.479159 2.479625 0.000000 16 O 5.358338 4.448161 3.677876 3.677506 1.423946 17 O 7.034606 5.513097 2.738417 2.739028 1.425701 18 H 5.915596 5.556128 3.740661 1.796644 2.968543 19 H 4.779129 2.486134 1.796746 3.741046 2.969437 16 17 18 19 16 O 0.000000 17 O 2.567590 0.000000 18 H 3.603009 3.575471 0.000000 19 H 3.605736 3.576271 4.930840 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 -0.656258 0.730939 -0.644469 2 6 0 -0.655814 -0.728901 -0.646339 3 6 0 -1.800824 -1.413625 -0.059939 4 6 0 -2.852385 -0.725033 0.445781 5 6 0 -2.853145 0.722961 0.447021 6 6 0 -1.802122 1.413501 -0.057160 7 6 0 0.484504 1.415051 -0.988962 8 6 0 0.485450 -1.411251 -0.993344 9 1 0 -1.782296 -2.503361 -0.060585 10 1 0 -3.718816 -1.233669 0.867294 11 1 0 -3.720288 1.229971 0.869024 12 1 0 -1.784675 2.503249 -0.055934 13 1 0 1.177145 1.094906 -1.761564 14 1 0 1.177181 -1.088466 -1.765671 15 16 0 1.810914 -0.000255 0.370381 16 8 0 1.420803 -0.003990 1.739841 17 8 0 3.126325 0.001037 -0.179452 18 1 0 0.602721 -2.463809 -0.762499 19 1 0 0.600935 2.467024 -0.754802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054321 0.7011373 0.6546503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7159706419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000954 0.000018 0.000064 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400189727384E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139556 -0.000003476 0.000061819 2 6 0.000008843 -0.000059754 0.000019977 3 6 -0.000001731 -0.000025614 -0.000019050 4 6 -0.000013994 -0.000008867 0.000013539 5 6 -0.000012666 0.000012738 0.000008338 6 6 -0.000023940 0.000010308 0.000000177 7 6 0.000139697 0.000077263 -0.000070767 8 6 -0.000007588 0.000008317 -0.000051131 9 1 -0.000002767 -0.000001027 -0.000009930 10 1 -0.000001120 -0.000000594 0.000001098 11 1 0.000001490 -0.000000259 0.000007265 12 1 -0.000005321 0.000002949 -0.000005296 13 1 0.000024833 0.000033330 -0.000006282 14 1 0.000025852 -0.000017901 0.000002268 15 16 0.000034645 -0.000031985 0.000085110 16 8 0.000010322 0.000014542 0.000000486 17 8 -0.000013517 0.000005535 -0.000015961 18 1 -0.000013382 -0.000022516 -0.000001291 19 1 -0.000010099 0.000007012 -0.000020370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139697 RMS 0.000036907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182035 RMS 0.000023285 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05325 0.00219 0.00600 0.00715 0.00984 Eigenvalues --- 0.01267 0.01416 0.01716 0.01919 0.02149 Eigenvalues --- 0.02353 0.02671 0.02732 0.02853 0.03029 Eigenvalues --- 0.03315 0.03886 0.04325 0.04892 0.05206 Eigenvalues --- 0.05850 0.06434 0.06886 0.08125 0.10294 Eigenvalues --- 0.10758 0.10932 0.10975 0.11827 0.13629 Eigenvalues --- 0.14702 0.15378 0.15558 0.24098 0.24167 Eigenvalues --- 0.25715 0.26037 0.26323 0.26430 0.27663 Eigenvalues --- 0.28106 0.33514 0.38555 0.44711 0.46234 Eigenvalues --- 0.48031 0.51488 0.52346 0.54235 0.57722 Eigenvalues --- 0.73222 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.57403 -0.54391 -0.25906 -0.23551 0.21678 D12 A31 A28 D44 D38 1 0.16789 0.15825 0.13015 -0.10910 -0.10665 RFO step: Lambda0=6.204068926D-08 Lambda=-3.74664302D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085259 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00007 0.00000 0.00005 0.00005 2.75875 R2 2.75397 0.00004 0.00000 -0.00014 -0.00014 2.75382 R3 2.59659 0.00018 0.00000 0.00074 0.00074 2.59732 R4 2.75392 0.00002 0.00000 -0.00009 -0.00009 2.75383 R5 2.59691 0.00003 0.00000 0.00015 0.00015 2.59706 R6 2.56035 0.00003 0.00000 0.00016 0.00016 2.56050 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73631 0.00002 0.00000 -0.00004 -0.00004 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 0.00002 0.00000 0.00014 0.00014 2.56049 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05203 0.00001 0.00000 0.00001 0.00001 2.05205 R14 4.47601 0.00006 0.00000 -0.00196 -0.00196 4.47404 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05205 0.00001 0.00000 -0.00003 -0.00003 2.05201 R17 4.47491 0.00005 0.00000 0.00093 0.00093 4.47583 R18 2.04835 0.00002 0.00000 0.00008 0.00008 2.04843 R19 2.69087 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69418 -0.00001 0.00000 -0.00002 -0.00002 2.69417 A1 2.05909 -0.00001 0.00000 0.00003 0.00003 2.05912 A2 2.09129 -0.00003 0.00000 -0.00039 -0.00039 2.09089 A3 2.11838 0.00004 0.00000 0.00036 0.00036 2.11874 A4 2.05907 0.00000 0.00000 0.00007 0.00007 2.05914 A5 2.09106 0.00002 0.00000 0.00001 0.00001 2.09108 A6 2.11860 -0.00001 0.00000 -0.00003 -0.00003 2.11857 A7 2.11906 0.00000 0.00000 -0.00007 -0.00007 2.11899 A8 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 A9 2.11949 0.00000 0.00000 0.00007 0.00007 2.11956 A10 2.10477 0.00001 0.00000 0.00001 0.00001 2.10478 A11 2.12274 0.00000 0.00000 0.00001 0.00001 2.12275 A12 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 A13 2.10475 0.00000 0.00000 0.00003 0.00003 2.10478 A14 2.05567 0.00000 0.00000 -0.00002 -0.00002 2.05564 A15 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12275 A16 2.11905 0.00000 0.00000 -0.00005 -0.00005 2.11900 A17 2.04448 0.00000 0.00000 0.00005 0.00005 2.04454 A18 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 A19 2.16657 0.00002 0.00000 0.00032 0.00032 2.16689 A20 1.59434 -0.00002 0.00000 0.00015 0.00015 1.59448 A21 2.11553 0.00000 0.00000 -0.00041 -0.00041 2.11512 A22 1.44543 0.00002 0.00000 0.00126 0.00126 1.44670 A23 1.95120 -0.00002 0.00000 -0.00029 -0.00029 1.95091 A24 1.97769 0.00002 0.00000 -0.00015 -0.00015 1.97754 A25 2.16642 0.00003 0.00000 0.00021 0.00021 2.16662 A26 1.59437 0.00000 0.00000 -0.00048 -0.00048 1.59389 A27 2.11558 -0.00002 0.00000 -0.00006 -0.00006 2.11552 A28 1.44639 -0.00001 0.00000 -0.00048 -0.00048 1.44591 A29 1.95110 -0.00001 0.00000 -0.00006 -0.00006 1.95104 A30 1.97730 0.00001 0.00000 0.00081 0.00081 1.97811 A31 1.27875 0.00002 0.00000 0.00007 0.00007 1.27882 A32 1.98241 0.00000 0.00000 -0.00111 -0.00111 1.98130 A33 1.87005 -0.00002 0.00000 0.00059 0.00059 1.87063 A34 1.98116 0.00001 0.00000 0.00155 0.00155 1.98271 A35 1.87012 -0.00001 0.00000 -0.00102 -0.00102 1.86911 A36 2.24423 0.00001 0.00000 -0.00004 -0.00004 2.24419 D1 -0.00074 0.00000 0.00000 0.00011 0.00011 -0.00062 D2 -2.96301 0.00000 0.00000 -0.00022 -0.00022 -2.96323 D3 2.96168 0.00001 0.00000 0.00015 0.00015 2.96183 D4 -0.00059 0.00001 0.00000 -0.00018 -0.00018 -0.00078 D5 -0.02544 0.00001 0.00000 0.00046 0.00046 -0.02497 D6 3.13340 0.00000 0.00000 0.00045 0.00045 3.13385 D7 -2.98493 0.00000 0.00000 0.00051 0.00051 -2.98442 D8 0.17390 0.00000 0.00000 0.00050 0.00050 0.17441 D9 0.64232 0.00000 0.00000 0.00118 0.00118 0.64350 D10 -0.79292 -0.00001 0.00000 -0.00043 -0.00043 -0.79334 D11 -2.86109 -0.00001 0.00000 -0.00021 -0.00021 -2.86130 D12 -2.68468 0.00000 0.00000 0.00118 0.00118 -2.68350 D13 2.16327 0.00000 0.00000 -0.00043 -0.00043 2.16284 D14 0.09509 -0.00001 0.00000 -0.00021 -0.00021 0.09488 D15 0.02640 -0.00001 0.00000 -0.00069 -0.00069 0.02571 D16 -3.13234 -0.00001 0.00000 -0.00067 -0.00067 -3.13301 D17 2.98570 0.00000 0.00000 -0.00035 -0.00035 2.98535 D18 -0.17305 0.00000 0.00000 -0.00033 -0.00033 -0.17338 D19 -0.64253 0.00000 0.00000 0.00091 0.00091 -0.64162 D20 0.79391 0.00000 0.00000 -0.00002 -0.00002 0.79389 D21 2.86164 0.00001 0.00000 0.00061 0.00061 2.86225 D22 2.68465 0.00000 0.00000 0.00055 0.00055 2.68520 D23 -2.16210 -0.00001 0.00000 -0.00037 -0.00037 -2.16248 D24 -0.09437 0.00000 0.00000 0.00025 0.00025 -0.09411 D25 -0.02653 0.00001 0.00000 0.00069 0.00069 -0.02584 D26 3.12038 0.00001 0.00000 0.00076 0.00076 3.12114 D27 3.13295 0.00001 0.00000 0.00067 0.00067 3.13362 D28 -0.00332 0.00000 0.00000 0.00074 0.00074 -0.00258 D29 -0.00035 0.00000 0.00000 -0.00009 -0.00009 -0.00044 D30 -3.13691 0.00000 0.00000 -0.00011 -0.00011 -3.13701 D31 3.13613 0.00000 0.00000 -0.00016 -0.00016 3.13597 D32 -0.00043 0.00000 0.00000 -0.00018 -0.00018 -0.00061 D33 0.02665 -0.00001 0.00000 -0.00049 -0.00049 0.02616 D34 -3.13292 -0.00001 0.00000 -0.00048 -0.00048 -3.13340 D35 -3.12017 -0.00001 0.00000 -0.00048 -0.00048 -3.12065 D36 0.00344 0.00000 0.00000 -0.00047 -0.00047 0.00298 D37 0.87973 0.00001 0.00000 0.00039 0.00039 0.88012 D38 -1.02029 -0.00001 0.00000 -0.00153 -0.00153 -1.02182 D39 2.68207 0.00000 0.00000 -0.00082 -0.00082 2.68125 D40 -1.28882 -0.00001 0.00000 0.00016 0.00016 -1.28866 D41 3.09435 -0.00002 0.00000 -0.00176 -0.00176 3.09259 D42 0.51353 -0.00001 0.00000 -0.00105 -0.00105 0.51247 D43 3.06259 0.00000 0.00000 -0.00004 -0.00004 3.06255 D44 1.16257 -0.00001 0.00000 -0.00196 -0.00196 1.16061 D45 -1.41825 0.00000 0.00000 -0.00125 -0.00125 -1.41951 D46 -0.87993 -0.00002 0.00000 -0.00042 -0.00042 -0.88034 D47 1.02168 -0.00002 0.00000 -0.00188 -0.00188 1.01979 D48 -2.68217 -0.00001 0.00000 -0.00131 -0.00131 -2.68347 D49 1.28840 0.00000 0.00000 -0.00012 -0.00012 1.28828 D50 -3.09318 0.00001 0.00000 -0.00158 -0.00158 -3.09476 D51 -0.51384 0.00002 0.00000 -0.00101 -0.00101 -0.51485 D52 -3.06273 -0.00001 0.00000 -0.00036 -0.00036 -3.06309 D53 -1.16113 0.00000 0.00000 -0.00182 -0.00182 -1.16295 D54 1.41821 0.00001 0.00000 -0.00124 -0.00124 1.41697 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006622 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.563360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834966 0.753309 -0.398723 2 6 0 -0.806951 -0.703996 -0.480483 3 6 0 -1.973359 -1.437896 -0.006667 4 6 0 -3.067123 -0.794763 0.468701 5 6 0 -3.095171 0.650702 0.549178 6 6 0 -2.027941 1.384411 0.150943 7 6 0 0.312665 1.472717 -0.632157 8 6 0 0.366448 -1.348399 -0.791278 9 1 0 -1.934521 -2.525454 -0.066419 10 1 0 -3.948335 -1.339348 0.806310 11 1 0 -3.996281 1.119992 0.942691 12 1 0 -2.031296 2.472556 0.212543 13 1 0 1.057808 1.207356 -1.376144 14 1 0 1.099376 -0.972244 -1.498707 15 16 0 1.576694 0.005249 0.729501 16 8 0 1.101567 -0.077637 2.069271 17 8 0 2.923778 0.055506 0.265346 18 1 0 0.488575 -2.410441 -0.611916 19 1 0 0.394317 2.511685 -0.333924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459866 0.000000 3 C 2.500205 1.457264 0.000000 4 C 2.851575 2.453073 1.354960 0.000000 5 C 2.453074 2.851553 2.435091 1.447975 0.000000 6 C 1.457261 2.500191 2.827231 2.435091 1.354954 7 C 1.374444 2.452473 3.753506 4.216198 3.699271 8 C 2.452483 1.374305 2.469478 3.699118 4.216163 9 H 3.474153 2.181874 1.089890 2.136453 3.437154 10 H 3.940099 3.453664 2.138030 1.089534 2.180436 11 H 3.453659 3.940074 3.396511 2.180433 1.089535 12 H 2.181893 3.474159 3.917019 3.437139 2.136424 13 H 2.178096 2.816522 4.249799 4.942366 4.611286 14 H 2.815880 2.177802 3.447422 4.611064 4.941863 15 S 2.765608 2.765656 3.902241 4.719436 4.719687 16 O 3.245247 3.245923 3.951581 4.522618 4.522585 17 O 3.880216 3.879619 5.127006 6.054355 6.054962 18 H 3.436063 2.146537 2.715380 4.052301 4.854067 19 H 2.146443 3.435858 4.616511 4.853697 4.052117 6 7 8 9 10 6 C 0.000000 7 C 2.469713 0.000000 8 C 3.753549 2.826112 0.000000 9 H 3.917016 4.621177 2.684276 0.000000 10 H 3.396509 5.304056 4.601056 2.494784 0.000000 11 H 2.138024 4.601258 5.304056 4.307950 2.463585 12 H 1.089892 2.684650 4.621312 5.006724 4.307923 13 H 3.447490 1.085896 2.711445 4.960169 6.025800 14 H 4.249150 2.710656 1.085879 3.697086 5.561228 15 S 3.902590 2.367561 2.368508 4.400748 5.686808 16 O 3.951125 3.213049 3.215272 4.446438 5.356164 17 O 5.128215 3.103532 3.102796 5.511306 7.033078 18 H 4.616894 3.887193 1.083982 2.486402 4.779621 19 H 2.715359 1.084004 3.887184 5.555881 5.915167 11 12 13 14 15 11 H 0.000000 12 H 2.494737 0.000000 13 H 5.561334 3.696919 0.000000 14 H 6.025247 4.959448 2.183439 0.000000 15 S 5.687368 4.401413 2.479525 2.479564 0.000000 16 O 5.356450 4.445869 3.677500 3.678423 1.423938 17 O 7.034141 5.513408 2.739177 2.737991 1.425693 18 H 5.915632 5.556360 3.741193 1.796632 2.969674 19 H 4.779530 2.486715 1.796584 3.740533 2.968351 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.606452 3.575010 0.000000 19 H 3.602796 3.576326 4.930870 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 -0.655996 0.729503 -0.645903 2 6 0 -0.655873 -0.730363 -0.645053 3 6 0 -1.801081 -1.413810 -0.057671 4 6 0 -2.852311 -0.723987 0.447278 5 6 0 -2.852732 0.723987 0.445835 6 6 0 -1.801690 1.413420 -0.060026 7 6 0 0.485522 1.412446 -0.991765 8 6 0 0.485257 -1.413666 -0.990933 9 1 0 -1.783017 -2.503550 -0.056898 10 1 0 -3.718646 -1.231624 0.870190 11 1 0 -3.719621 1.231958 0.867206 12 1 0 -1.784221 2.503171 -0.061211 13 1 0 1.177679 1.091192 -1.764348 14 1 0 1.177514 -1.092246 -1.763334 15 16 0 1.810560 0.000460 0.370555 16 8 0 1.420283 0.002636 1.739963 17 8 0 3.126051 -0.001426 -0.179064 18 1 0 0.602021 -2.465998 -0.758595 19 1 0 0.602087 2.464872 -0.759653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052189 0.7012343 0.6547616 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7187572606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001146 0.000038 0.000065 Ang= 0.13 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) = 0.400190550266E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118758 0.000031407 -0.000026049 2 6 0.000041571 -0.000007916 -0.000037259 3 6 -0.000057267 0.000019003 0.000011221 4 6 0.000044924 -0.000024443 -0.000000303 5 6 0.000031658 0.000016079 -0.000000951 6 6 -0.000016252 -0.000012943 0.000003375 7 6 -0.000110455 -0.000036040 0.000027543 8 6 -0.000030720 0.000043360 0.000032728 9 1 -0.000007549 0.000001831 0.000005384 10 1 -0.000001785 -0.000002538 -0.000015651 11 1 0.000002941 0.000003831 -0.000002603 12 1 -0.000001440 -0.000003311 0.000004076 13 1 -0.000007588 -0.000009750 0.000011781 14 1 0.000009821 -0.000022502 -0.000010869 15 16 -0.000013310 -0.000014304 -0.000008170 16 8 0.000007499 -0.000008449 0.000010366 17 8 0.000005655 0.000017301 -0.000009261 18 1 -0.000008192 0.000008547 0.000009491 19 1 -0.000008269 0.000000837 -0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118758 RMS 0.000029027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127413 RMS 0.000016219 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05348 0.00384 0.00609 0.00713 0.01011 Eigenvalues --- 0.01189 0.01282 0.01655 0.01896 0.02118 Eigenvalues --- 0.02298 0.02655 0.02732 0.02803 0.03025 Eigenvalues --- 0.03303 0.03845 0.04317 0.04860 0.05049 Eigenvalues --- 0.05848 0.06426 0.06838 0.08095 0.10281 Eigenvalues --- 0.10759 0.10933 0.10975 0.11891 0.13600 Eigenvalues --- 0.14703 0.15381 0.15559 0.24101 0.24171 Eigenvalues --- 0.25742 0.26037 0.26324 0.26430 0.27663 Eigenvalues --- 0.28106 0.33619 0.39058 0.44714 0.46407 Eigenvalues --- 0.48041 0.51494 0.52439 0.54357 0.57868 Eigenvalues --- 0.73460 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.57212 -0.54533 -0.25536 -0.23412 0.22883 D12 A31 A28 D10 D38 1 0.17502 0.15822 0.12892 0.10165 -0.10148 RFO step: Lambda0=8.312872612D-11 Lambda=-2.76453614D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065519 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 -0.00001 0.00000 -0.00006 -0.00006 2.75869 R2 2.75382 -0.00001 0.00000 0.00009 0.00009 2.75391 R3 2.59732 -0.00013 0.00000 -0.00031 -0.00031 2.59701 R4 2.75383 0.00002 0.00000 0.00005 0.00005 2.75388 R5 2.59706 -0.00005 0.00000 -0.00003 -0.00003 2.59703 R6 2.56050 -0.00005 0.00000 -0.00008 -0.00008 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00002 0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56049 -0.00004 0.00000 -0.00008 -0.00008 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R14 4.47404 0.00000 0.00000 0.00132 0.00132 4.47536 R15 2.04847 0.00000 0.00000 -0.00001 -0.00001 2.04846 R16 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R17 4.47583 -0.00001 0.00000 -0.00105 -0.00105 4.47478 R18 2.04843 -0.00001 0.00000 0.00002 0.00002 2.04845 R19 2.69085 0.00001 0.00000 0.00000 0.00000 2.69085 R20 2.69417 0.00001 0.00000 0.00003 0.00003 2.69420 A1 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09089 0.00003 0.00000 0.00021 0.00021 2.09111 A3 2.11874 -0.00003 0.00000 -0.00018 -0.00018 2.11856 A4 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A5 2.09108 -0.00001 0.00000 0.00007 0.00007 2.09115 A6 2.11857 0.00002 0.00000 -0.00007 -0.00007 2.11850 A7 2.11899 0.00000 0.00000 0.00005 0.00005 2.11904 A8 2.04451 0.00001 0.00000 0.00000 0.00000 2.04451 A9 2.11956 -0.00001 0.00000 -0.00005 -0.00005 2.11951 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 0.00000 0.00000 2.12275 A12 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 A13 2.10478 0.00000 0.00000 -0.00002 -0.00002 2.10476 A14 2.05564 0.00000 0.00000 0.00002 0.00002 2.05566 A15 2.12275 -0.00001 0.00000 0.00000 0.00000 2.12275 A16 2.11900 0.00000 0.00000 0.00003 0.00003 2.11903 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04451 A18 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11951 A19 2.16689 -0.00001 0.00000 0.00003 0.00003 2.16692 A20 1.59448 0.00000 0.00000 -0.00015 -0.00015 1.59433 A21 2.11512 0.00000 0.00000 0.00014 0.00014 2.11526 A22 1.44670 -0.00001 0.00000 -0.00082 -0.00082 1.44588 A23 1.95091 0.00001 0.00000 0.00001 0.00001 1.95092 A24 1.97754 0.00000 0.00000 0.00042 0.00042 1.97796 A25 2.16662 0.00000 0.00000 0.00011 0.00011 2.16673 A26 1.59389 0.00000 0.00000 0.00046 0.00046 1.59434 A27 2.11552 0.00000 0.00000 -0.00022 -0.00022 2.11529 A28 1.44591 0.00001 0.00000 0.00038 0.00038 1.44629 A29 1.95104 -0.00001 0.00000 -0.00003 -0.00003 1.95101 A30 1.97811 0.00000 0.00000 -0.00041 -0.00041 1.97769 A31 1.27882 -0.00001 0.00000 0.00007 0.00007 1.27889 A32 1.98130 0.00000 0.00000 0.00111 0.00111 1.98241 A33 1.87063 0.00000 0.00000 -0.00090 -0.00090 1.86973 A34 1.98271 0.00000 0.00000 -0.00068 -0.00068 1.98203 A35 1.86911 0.00001 0.00000 0.00042 0.00042 1.86953 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 -0.00062 0.00000 0.00000 0.00021 0.00021 -0.00041 D2 -2.96323 0.00000 0.00000 0.00044 0.00044 -2.96279 D3 2.96183 0.00000 0.00000 0.00030 0.00030 2.96213 D4 -0.00078 0.00000 0.00000 0.00052 0.00052 -0.00025 D5 -0.02497 0.00000 0.00000 -0.00024 -0.00024 -0.02522 D6 3.13385 0.00000 0.00000 -0.00026 -0.00026 3.13359 D7 -2.98442 -0.00001 0.00000 -0.00037 -0.00037 -2.98479 D8 0.17441 -0.00001 0.00000 -0.00039 -0.00039 0.17402 D9 0.64350 -0.00001 0.00000 -0.00089 -0.00089 0.64261 D10 -0.79334 0.00000 0.00000 0.00021 0.00021 -0.79314 D11 -2.86130 -0.00001 0.00000 -0.00024 -0.00024 -2.86154 D12 -2.68350 0.00000 0.00000 -0.00078 -0.00078 -2.68428 D13 2.16284 0.00000 0.00000 0.00032 0.00032 2.16316 D14 0.09488 -0.00001 0.00000 -0.00014 -0.00014 0.09475 D15 0.02571 0.00000 0.00000 0.00001 0.00001 0.02573 D16 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D17 2.98535 0.00000 0.00000 -0.00020 -0.00020 2.98515 D18 -0.17338 0.00000 0.00000 -0.00021 -0.00021 -0.17359 D19 -0.64162 -0.00001 0.00000 -0.00108 -0.00108 -0.64270 D20 0.79389 0.00000 0.00000 -0.00031 -0.00031 0.79358 D21 2.86225 0.00000 0.00000 -0.00057 -0.00057 2.86168 D22 2.68520 -0.00001 0.00000 -0.00085 -0.00085 2.68435 D23 -2.16248 0.00000 0.00000 -0.00008 -0.00008 -2.16256 D24 -0.09411 0.00000 0.00000 -0.00034 -0.00034 -0.09445 D25 -0.02584 0.00000 0.00000 -0.00022 -0.00022 -0.02606 D26 3.12114 -0.00001 0.00000 -0.00033 -0.00033 3.12081 D27 3.13362 0.00000 0.00000 -0.00021 -0.00021 3.13341 D28 -0.00258 -0.00001 0.00000 -0.00032 -0.00032 -0.00290 D29 -0.00044 0.00000 0.00000 0.00019 0.00019 -0.00024 D30 -3.13701 0.00000 0.00000 0.00014 0.00014 -3.13687 D31 3.13597 0.00001 0.00000 0.00030 0.00030 3.13627 D32 -0.00061 0.00000 0.00000 0.00025 0.00025 -0.00036 D33 0.02616 0.00000 0.00000 0.00004 0.00004 0.02620 D34 -3.13340 0.00000 0.00000 0.00006 0.00006 -3.13334 D35 -3.12065 0.00000 0.00000 0.00010 0.00010 -3.12055 D36 0.00298 0.00000 0.00000 0.00011 0.00011 0.00309 D37 0.88012 -0.00001 0.00000 -0.00029 -0.00029 0.87983 D38 -1.02182 -0.00001 0.00000 0.00062 0.00062 -1.02120 D39 2.68125 0.00000 0.00000 0.00040 0.00040 2.68164 D40 -1.28866 0.00000 0.00000 -0.00039 -0.00039 -1.28904 D41 3.09259 0.00000 0.00000 0.00053 0.00053 3.09312 D42 0.51247 0.00000 0.00000 0.00030 0.00030 0.51278 D43 3.06255 -0.00001 0.00000 -0.00007 -0.00007 3.06247 D44 1.16061 0.00000 0.00000 0.00084 0.00084 1.16145 D45 -1.41951 0.00000 0.00000 0.00061 0.00061 -1.41890 D46 -0.88034 0.00001 0.00000 0.00046 0.00046 -0.87989 D47 1.01979 0.00001 0.00000 0.00182 0.00182 1.02161 D48 -2.68347 0.00002 0.00000 0.00151 0.00151 -2.68197 D49 1.28828 0.00001 0.00000 0.00048 0.00048 1.28876 D50 -3.09476 0.00001 0.00000 0.00185 0.00185 -3.09292 D51 -0.51485 0.00002 0.00000 0.00153 0.00153 -0.51332 D52 -3.06309 0.00001 0.00000 0.00060 0.00060 -3.06249 D53 -1.16295 0.00001 0.00000 0.00196 0.00196 -1.16099 D54 1.41697 0.00001 0.00000 0.00165 0.00165 1.41862 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004156 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.381889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834983 0.753395 -0.398714 2 6 0 -0.806905 -0.703884 -0.480378 3 6 0 -1.973415 -1.437762 -0.006692 4 6 0 -3.067261 -0.794668 0.468424 5 6 0 -3.095275 0.650799 0.549045 6 6 0 -2.028011 1.384473 0.150983 7 6 0 0.312296 1.473010 -0.632270 8 6 0 0.366572 -1.348360 -0.790662 9 1 0 -1.934568 -2.525327 -0.066351 10 1 0 -3.948621 -1.339262 0.805628 11 1 0 -3.996417 1.120093 0.942480 12 1 0 -2.031310 2.472608 0.212739 13 1 0 1.057818 1.207414 -1.375784 14 1 0 1.099418 -0.972856 -1.498531 15 16 0 1.577039 0.004988 0.729341 16 8 0 1.102770 -0.079837 2.069292 17 8 0 2.923824 0.056723 0.264439 18 1 0 0.488538 -2.410312 -0.610600 19 1 0 0.393775 2.512069 -0.334324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459836 0.000000 3 C 2.500176 1.457292 0.000000 4 C 2.851577 2.453095 1.354918 0.000000 5 C 2.453099 2.851582 2.435057 1.447985 0.000000 6 C 1.457307 2.500191 2.827163 2.435050 1.354912 7 C 1.374279 2.452458 3.753453 4.216076 3.699065 8 C 2.452495 1.374290 2.469442 3.699065 4.216140 9 H 3.474129 2.181902 1.089893 2.136388 3.437110 10 H 3.940101 3.453679 2.137991 1.089534 2.180453 11 H 3.453685 3.940102 3.396481 2.180452 1.089534 12 H 2.181919 3.474145 3.916950 3.437101 2.136379 13 H 2.177956 2.816382 4.249675 4.942238 4.611179 14 H 2.816282 2.177854 3.447321 4.611060 4.942092 15 S 2.765948 2.765702 3.902435 4.719857 4.720180 16 O 3.246569 3.246091 3.951782 4.523595 4.524219 17 O 3.879916 3.879641 5.127372 6.054715 6.055038 18 H 3.435934 2.146398 2.715101 4.051950 4.853751 19 H 2.146375 3.435887 4.616502 4.853625 4.051930 6 7 8 9 10 6 C 0.000000 7 C 2.469486 0.000000 8 C 3.753545 2.826333 0.000000 9 H 3.916951 4.621186 2.684237 0.000000 10 H 3.396474 5.303945 4.600991 2.494695 0.000000 11 H 2.137987 4.601021 5.304028 4.307905 2.463623 12 H 1.089891 2.684349 4.621304 5.006656 4.307894 13 H 3.447420 1.085890 2.711488 4.960076 6.025658 14 H 4.249554 2.711499 1.085883 3.696806 5.561124 15 S 3.903058 2.368258 2.367951 4.400796 5.687332 16 O 3.952961 3.214749 3.214106 4.445989 5.357196 17 O 5.128007 3.103229 3.102746 5.511840 7.033645 18 H 4.616646 3.887379 1.083993 2.486138 4.779250 19 H 2.715150 1.083999 3.887402 5.555929 5.915120 11 12 13 14 15 11 H 0.000000 12 H 2.494688 0.000000 13 H 5.561229 3.696868 0.000000 14 H 6.025488 4.959952 2.184119 0.000000 15 S 5.687908 4.401841 2.479309 2.479459 0.000000 16 O 5.358287 4.447945 3.677986 3.677887 1.423936 17 O 7.034218 5.512942 2.737956 2.737984 1.425707 18 H 5.915288 5.556116 3.741327 1.796628 2.968830 19 H 4.779290 2.486337 1.796584 3.741391 2.969335 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 3.604194 3.575272 0.000000 19 H 3.605276 3.576085 4.931038 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 -0.656183 0.730420 -0.644903 2 6 0 -0.655892 -0.729415 -0.645767 3 6 0 -1.801160 -1.413648 -0.059347 4 6 0 -2.852531 -0.724572 0.446218 5 6 0 -2.853007 0.723412 0.446706 6 6 0 -1.801971 1.413515 -0.058137 7 6 0 0.484931 1.414075 -0.990037 8 6 0 0.485391 -1.412258 -0.991992 9 1 0 -1.783008 -2.503390 -0.059829 10 1 0 -3.719002 -1.232819 0.868114 11 1 0 -3.719964 1.230803 0.868635 12 1 0 -1.784510 2.503266 -0.057821 13 1 0 1.177509 1.093608 -1.762562 14 1 0 1.177500 -1.090511 -1.764395 15 16 0 1.810774 -0.000074 0.370465 16 8 0 1.421344 -0.001560 1.740113 17 8 0 3.125938 0.000247 -0.179973 18 1 0 0.602112 -2.464737 -0.760252 19 1 0 0.601237 2.466299 -0.756906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052946 0.7011398 0.6546594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7134416948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000714 -0.000049 -0.000029 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175381839E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021851 0.000023194 -0.000006287 2 6 0.000018655 -0.000025837 -0.000000941 3 6 -0.000022120 -0.000001903 0.000000971 4 6 0.000011703 -0.000010467 0.000005726 5 6 0.000004815 0.000006359 0.000002771 6 6 -0.000006712 0.000001759 -0.000001555 7 6 -0.000013551 0.000003330 -0.000003463 8 6 -0.000018889 0.000010050 -0.000004412 9 1 -0.000003918 0.000000191 0.000000080 10 1 -0.000001386 -0.000001307 -0.000006805 11 1 0.000001468 0.000001644 0.000000973 12 1 -0.000001286 -0.000000475 0.000000364 13 1 -0.000003151 0.000002709 0.000000663 14 1 0.000010181 -0.000006780 -0.000001817 15 16 0.000006919 -0.000011348 0.000020869 16 8 0.000001950 0.000005073 0.000002881 17 8 -0.000000521 0.000005177 -0.000006847 18 1 -0.000001845 -0.000001928 -0.000001608 19 1 -0.000004164 0.000000560 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025837 RMS 0.000009030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022185 RMS 0.000004600 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05647 0.00407 0.00664 0.00717 0.00756 Eigenvalues --- 0.01023 0.01280 0.01632 0.01881 0.02116 Eigenvalues --- 0.02280 0.02658 0.02732 0.02778 0.03019 Eigenvalues --- 0.03282 0.03796 0.04316 0.04844 0.05055 Eigenvalues --- 0.05855 0.06416 0.06802 0.08089 0.10278 Eigenvalues --- 0.10759 0.10933 0.10975 0.11962 0.13575 Eigenvalues --- 0.14705 0.15379 0.15560 0.24108 0.24175 Eigenvalues --- 0.25755 0.26035 0.26325 0.26431 0.27664 Eigenvalues --- 0.28106 0.33693 0.39223 0.44715 0.46555 Eigenvalues --- 0.48050 0.51498 0.52588 0.54547 0.58007 Eigenvalues --- 0.73518 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.57016 -0.54685 -0.24936 0.23993 -0.22676 D12 A31 A28 D10 A22 1 0.18758 0.15577 0.13143 0.10383 0.10119 RFO step: Lambda0=4.527885112D-09 Lambda=-4.66808941D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036347 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00002 0.00000 0.00002 0.00002 2.75871 R2 2.75391 0.00000 0.00000 0.00002 0.00002 2.75393 R3 2.59701 -0.00002 0.00000 -0.00010 -0.00010 2.59691 R4 2.75388 0.00002 0.00000 0.00003 0.00003 2.75392 R5 2.59703 -0.00001 0.00000 -0.00006 -0.00006 2.59697 R6 2.56042 -0.00001 0.00000 -0.00004 -0.00004 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 -0.00002 -0.00002 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 -0.00002 -0.00002 2.05202 R14 4.47536 0.00001 0.00000 -0.00027 -0.00027 4.47509 R15 2.04846 0.00000 0.00000 0.00002 0.00002 2.04848 R16 2.05202 0.00001 0.00000 0.00002 0.00002 2.05204 R17 4.47478 0.00001 0.00000 0.00020 0.00020 4.47497 R18 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R19 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69084 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05910 0.00000 0.00000 -0.00003 -0.00003 2.05908 A2 2.09111 0.00001 0.00000 0.00013 0.00013 2.09124 A3 2.11856 0.00000 0.00000 -0.00012 -0.00012 2.11844 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A5 2.09115 0.00000 0.00000 0.00002 0.00002 2.09116 A6 2.11850 0.00001 0.00000 0.00000 0.00000 2.11850 A7 2.11904 0.00000 0.00000 0.00003 0.00003 2.11906 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11951 0.00000 0.00000 -0.00004 -0.00004 2.11947 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A16 2.11903 0.00000 0.00000 0.00003 0.00003 2.11906 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11951 0.00000 0.00000 -0.00004 -0.00004 2.11947 A19 2.16692 0.00000 0.00000 0.00006 0.00006 2.16698 A20 1.59433 0.00000 0.00000 0.00005 0.00005 1.59439 A21 2.11526 0.00000 0.00000 -0.00010 -0.00010 2.11516 A22 1.44588 0.00000 0.00000 0.00008 0.00008 1.44596 A23 1.95092 0.00000 0.00000 -0.00002 -0.00002 1.95090 A24 1.97796 0.00000 0.00000 0.00007 0.00007 1.97803 A25 2.16673 0.00000 0.00000 0.00014 0.00014 2.16687 A26 1.59434 0.00000 0.00000 0.00006 0.00006 1.59440 A27 2.11529 0.00000 0.00000 -0.00004 -0.00004 2.11525 A28 1.44629 0.00000 0.00000 -0.00021 -0.00021 1.44608 A29 1.95101 0.00000 0.00000 -0.00011 -0.00011 1.95090 A30 1.97769 0.00000 0.00000 0.00024 0.00024 1.97793 A31 1.27889 0.00000 0.00000 0.00009 0.00009 1.27898 A32 1.98241 0.00000 0.00000 -0.00011 -0.00011 1.98229 A33 1.86973 0.00000 0.00000 -0.00017 -0.00017 1.86957 A34 1.98203 0.00000 0.00000 0.00050 0.00050 1.98253 A35 1.86953 0.00000 0.00000 -0.00034 -0.00034 1.86919 A36 2.24419 0.00000 0.00000 0.00004 0.00004 2.24424 D1 -0.00041 0.00000 0.00000 0.00035 0.00035 -0.00005 D2 -2.96279 0.00000 0.00000 0.00030 0.00030 -2.96249 D3 2.96213 0.00000 0.00000 0.00025 0.00025 2.96238 D4 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D5 -0.02522 0.00000 0.00000 -0.00003 -0.00003 -0.02524 D6 3.13359 0.00000 0.00000 -0.00008 -0.00008 3.13351 D7 -2.98479 0.00000 0.00000 0.00005 0.00005 -2.98474 D8 0.17402 0.00000 0.00000 0.00000 0.00000 0.17401 D9 0.64261 0.00000 0.00000 0.00011 0.00011 0.64272 D10 -0.79314 0.00000 0.00000 -0.00003 -0.00003 -0.79316 D11 -2.86154 0.00000 0.00000 -0.00011 -0.00011 -2.86166 D12 -2.68428 0.00000 0.00000 0.00001 0.00001 -2.68427 D13 2.16316 0.00000 0.00000 -0.00012 -0.00012 2.16304 D14 0.09475 0.00000 0.00000 -0.00021 -0.00021 0.09454 D15 0.02573 0.00000 0.00000 -0.00041 -0.00041 0.02532 D16 -3.13301 0.00000 0.00000 -0.00042 -0.00042 -3.13343 D17 2.98515 0.00000 0.00000 -0.00035 -0.00035 2.98480 D18 -0.17359 0.00000 0.00000 -0.00037 -0.00037 -0.17395 D19 -0.64270 0.00000 0.00000 -0.00011 -0.00011 -0.64280 D20 0.79358 0.00000 0.00000 -0.00033 -0.00033 0.79325 D21 2.86168 0.00000 0.00000 -0.00001 -0.00001 2.86167 D22 2.68435 0.00000 0.00000 -0.00016 -0.00016 2.68419 D23 -2.16256 0.00000 0.00000 -0.00038 -0.00038 -2.16294 D24 -0.09445 0.00000 0.00000 -0.00007 -0.00007 -0.09452 D25 -0.02606 0.00000 0.00000 0.00013 0.00013 -0.02593 D26 3.12081 0.00000 0.00000 -0.00010 -0.00010 3.12071 D27 3.13341 0.00000 0.00000 0.00014 0.00014 3.13355 D28 -0.00290 0.00000 0.00000 -0.00008 -0.00008 -0.00299 D29 -0.00024 0.00000 0.00000 0.00022 0.00022 -0.00002 D30 -3.13687 0.00000 0.00000 0.00012 0.00012 -3.13675 D31 3.13627 0.00001 0.00000 0.00044 0.00044 3.13670 D32 -0.00036 0.00000 0.00000 0.00033 0.00033 -0.00003 D33 0.02620 0.00000 0.00000 -0.00027 -0.00027 0.02594 D34 -3.13334 0.00000 0.00000 -0.00021 -0.00021 -3.13355 D35 -3.12055 0.00000 0.00000 -0.00016 -0.00016 -3.12071 D36 0.00309 0.00000 0.00000 -0.00010 -0.00010 0.00299 D37 0.87983 0.00000 0.00000 -0.00018 -0.00018 0.87965 D38 -1.02120 0.00000 0.00000 -0.00078 -0.00078 -1.02197 D39 2.68164 0.00000 0.00000 -0.00048 -0.00048 2.68116 D40 -1.28904 0.00000 0.00000 -0.00022 -0.00022 -1.28927 D41 3.09312 0.00000 0.00000 -0.00082 -0.00082 3.09230 D42 0.51278 0.00000 0.00000 -0.00053 -0.00053 0.51224 D43 3.06247 0.00000 0.00000 -0.00023 -0.00023 3.06224 D44 1.16145 0.00000 0.00000 -0.00084 -0.00084 1.16061 D45 -1.41890 0.00000 0.00000 -0.00054 -0.00054 -1.41944 D46 -0.87989 0.00000 0.00000 0.00021 0.00021 -0.87968 D47 1.02161 0.00000 0.00000 0.00003 0.00003 1.02165 D48 -2.68197 0.00000 0.00000 0.00028 0.00028 -2.68169 D49 1.28876 0.00000 0.00000 0.00035 0.00035 1.28912 D50 -3.09292 0.00000 0.00000 0.00018 0.00018 -3.09274 D51 -0.51332 0.00001 0.00000 0.00043 0.00043 -0.51289 D52 -3.06249 0.00000 0.00000 0.00015 0.00015 -3.06234 D53 -1.16099 0.00000 0.00000 -0.00003 -0.00003 -1.16102 D54 1.41862 0.00000 0.00000 0.00022 0.00022 1.41884 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.107702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834915 0.753284 -0.398704 2 6 0 -0.806902 -0.704008 -0.480376 3 6 0 -1.973607 -1.437815 -0.007009 4 6 0 -3.067354 -0.794698 0.468247 5 6 0 -3.095165 0.650755 0.549215 6 6 0 -2.027898 1.384374 0.151101 7 6 0 0.312267 1.472975 -0.632191 8 6 0 0.366566 -1.348554 -0.790398 9 1 0 -1.934998 -2.525368 -0.067031 10 1 0 -3.948861 -1.339259 0.805118 11 1 0 -3.996190 1.120100 0.942856 12 1 0 -2.031152 2.472506 0.212947 13 1 0 1.057815 1.207574 -1.375737 14 1 0 1.099645 -0.973265 -1.498155 15 16 0 1.577109 0.005202 0.729343 16 8 0 1.103327 -0.078817 2.069510 17 8 0 2.923709 0.056775 0.263870 18 1 0 0.488373 -2.410523 -0.610283 19 1 0 0.393517 2.512067 -0.334257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457309 0.000000 4 C 2.851602 2.453111 1.354898 0.000000 5 C 2.453119 2.851594 2.435036 1.447985 0.000000 6 C 1.457316 2.500187 2.827136 2.435037 1.354899 7 C 1.374226 2.452518 3.753502 4.216058 3.698967 8 C 2.452489 1.374256 2.469428 3.699020 4.216085 9 H 3.474155 2.181927 1.089892 2.136346 3.437078 10 H 3.940125 3.453686 2.137964 1.089534 2.180467 11 H 3.453693 3.940116 3.396470 2.180467 1.089534 12 H 2.181931 3.474151 3.916925 3.437078 2.136346 13 H 2.177934 2.816556 4.249826 4.942305 4.611152 14 H 2.816432 2.177911 3.447348 4.611129 4.942226 15 S 2.765859 2.765847 3.902832 4.720068 4.720098 16 O 3.246730 3.246808 3.953016 4.524501 4.524479 17 O 3.879611 3.879453 5.127464 6.054718 6.054839 18 H 3.435918 2.146347 2.715041 4.051828 4.853617 19 H 2.146280 3.435913 4.616486 4.853487 4.051655 6 7 8 9 10 6 C 0.000000 7 C 2.469366 0.000000 8 C 3.753502 2.826483 0.000000 9 H 3.916925 4.621294 2.684277 0.000000 10 H 3.396471 5.303936 4.600942 2.494623 0.000000 11 H 2.137964 4.600880 5.303966 4.307879 2.463667 12 H 1.089892 2.684200 4.621282 5.006633 4.307879 13 H 3.447335 1.085882 2.711870 4.960292 6.025719 14 H 4.249710 2.711817 1.085895 3.696782 5.561154 15 S 3.902891 2.368113 2.368055 4.401465 5.687676 16 O 3.952947 3.214503 3.214674 4.447679 5.358359 17 O 5.127734 3.102931 3.102485 5.512168 7.033782 18 H 4.616554 3.887551 1.084000 2.486169 4.779122 19 H 2.714869 1.084010 3.887569 5.556001 5.914993 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 5.561159 3.696713 0.000000 14 H 6.025633 4.960151 2.184673 0.000000 15 S 5.687728 4.401568 2.479259 2.479338 0.000000 16 O 5.358342 4.447587 3.677853 3.678082 1.423930 17 O 7.033967 5.512622 2.737556 2.737320 1.425713 18 H 5.915136 5.556049 3.741766 1.796575 2.969120 19 H 4.778924 2.485964 1.796573 3.741767 2.969261 16 17 18 19 16 O 0.000000 17 O 2.567589 0.000000 18 H 3.605040 3.575272 0.000000 19 H 3.604804 3.576044 4.931236 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 -0.656080 0.729881 -0.645340 2 6 0 -0.656021 -0.729967 -0.645253 3 6 0 -1.801579 -1.413630 -0.058693 4 6 0 -2.852762 -0.724074 0.446556 5 6 0 -2.852849 0.723911 0.446430 6 6 0 -1.801737 1.413507 -0.058915 7 6 0 0.485020 1.413262 -0.990855 8 6 0 0.485190 -1.413221 -0.990767 9 1 0 -1.783810 -2.503377 -0.058811 10 1 0 -3.719458 -1.231930 0.868461 11 1 0 -3.719617 1.231737 0.868224 12 1 0 -1.784102 2.503256 -0.059225 13 1 0 1.177587 1.092402 -1.763215 14 1 0 1.177572 -1.092271 -1.763273 15 16 0 1.810803 0.000094 0.370473 16 8 0 1.421888 0.000356 1.740263 17 8 0 3.125743 -0.000284 -0.180516 18 1 0 0.601636 -2.465573 -0.758276 19 1 0 0.601216 2.465663 -0.758412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052488 0.7011187 0.6546348 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115961824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 -0.000023 0.000038 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174149524E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028647 -0.000005592 0.000008457 2 6 0.000001459 -0.000006937 0.000003601 3 6 -0.000000731 -0.000009893 0.000000710 4 6 -0.000006634 -0.000002718 0.000001455 5 6 -0.000005863 0.000003691 0.000000941 6 6 -0.000006683 0.000006867 0.000002730 7 6 0.000021784 0.000030150 -0.000025261 8 6 -0.000003531 -0.000008979 -0.000024632 9 1 0.000001725 -0.000000863 0.000000231 10 1 -0.000000944 0.000000441 0.000000407 11 1 -0.000000683 -0.000000614 0.000000769 12 1 0.000001240 0.000000894 0.000001081 13 1 0.000001943 -0.000002038 -0.000002535 14 1 0.000003413 -0.000000176 0.000004024 15 16 0.000016051 -0.000006422 0.000025050 16 8 -0.000000650 -0.000001226 0.000000399 17 8 0.000000392 0.000004489 -0.000001170 18 1 0.000000751 -0.000001788 0.000002757 19 1 0.000005608 0.000000714 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030150 RMS 0.000009418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041687 RMS 0.000005680 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05885 0.00421 0.00608 0.00701 0.00774 Eigenvalues --- 0.01007 0.01276 0.01627 0.01884 0.02098 Eigenvalues --- 0.02302 0.02650 0.02731 0.02778 0.03014 Eigenvalues --- 0.03280 0.03776 0.04336 0.04817 0.05070 Eigenvalues --- 0.05852 0.06412 0.06780 0.08086 0.10256 Eigenvalues --- 0.10759 0.10934 0.10975 0.11995 0.13574 Eigenvalues --- 0.14706 0.15381 0.15560 0.24110 0.24179 Eigenvalues --- 0.25772 0.26039 0.26325 0.26431 0.27663 Eigenvalues --- 0.28106 0.33670 0.39597 0.44716 0.46710 Eigenvalues --- 0.48059 0.51502 0.52731 0.54769 0.58153 Eigenvalues --- 0.73620 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.58321 -0.53125 -0.24670 0.23495 -0.21729 D12 A31 A28 D51 D10 1 0.18942 0.15025 0.14654 -0.12396 0.10452 RFO step: Lambda0=8.589982562D-09 Lambda=-1.50474853D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011178 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59691 0.00004 0.00000 0.00012 0.00012 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75390 R5 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R6 2.56039 0.00001 0.00000 0.00003 0.00003 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00003 0.00003 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47509 0.00002 0.00000 -0.00022 -0.00022 4.47486 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47497 0.00002 0.00000 -0.00016 -0.00016 4.47481 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05909 A2 2.09124 -0.00001 0.00000 -0.00008 -0.00008 2.09116 A3 2.11844 0.00001 0.00000 0.00007 0.00007 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09116 A6 2.11850 0.00000 0.00000 0.00000 0.00000 2.11850 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16698 0.00000 0.00000 -0.00006 -0.00006 2.16692 A20 1.59439 0.00000 0.00000 0.00000 0.00000 1.59438 A21 2.11516 0.00000 0.00000 0.00003 0.00003 2.11519 A22 1.44596 0.00000 0.00000 0.00015 0.00015 1.44611 A23 1.95090 0.00000 0.00000 0.00000 0.00000 1.95090 A24 1.97803 0.00000 0.00000 -0.00009 -0.00009 1.97794 A25 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A26 1.59440 0.00000 0.00000 -0.00001 -0.00001 1.59439 A27 2.11525 0.00000 0.00000 -0.00005 -0.00005 2.11520 A28 1.44608 0.00000 0.00000 0.00007 0.00007 1.44616 A29 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.97793 0.00000 0.00000 -0.00003 -0.00003 1.97790 A31 1.27898 0.00000 0.00000 0.00003 0.00003 1.27901 A32 1.98229 0.00000 0.00000 0.00016 0.00016 1.98245 A33 1.86957 0.00000 0.00000 -0.00013 -0.00013 1.86944 A34 1.98253 0.00000 0.00000 -0.00014 -0.00014 1.98239 A35 1.86919 0.00000 0.00000 0.00019 0.00019 1.86938 A36 2.24424 0.00000 0.00000 -0.00007 -0.00007 2.24417 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 -2.96249 0.00000 0.00000 0.00002 0.00002 -2.96247 D3 2.96238 0.00000 0.00000 0.00008 0.00008 2.96246 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.02524 0.00000 0.00000 -0.00008 -0.00008 -0.02533 D6 3.13351 0.00000 0.00000 -0.00009 -0.00009 3.13342 D7 -2.98474 0.00000 0.00000 -0.00010 -0.00010 -2.98484 D8 0.17401 0.00000 0.00000 -0.00011 -0.00011 0.17391 D9 0.64272 0.00000 0.00000 0.00013 0.00013 0.64285 D10 -0.79316 0.00000 0.00000 -0.00005 -0.00005 -0.79322 D11 -2.86166 0.00000 0.00000 0.00004 0.00004 -2.86162 D12 -2.68427 0.00000 0.00000 0.00016 0.00016 -2.68411 D13 2.16304 0.00000 0.00000 -0.00003 -0.00003 2.16301 D14 0.09454 0.00000 0.00000 0.00007 0.00007 0.09461 D15 0.02532 0.00000 0.00000 0.00002 0.00002 0.02533 D16 -3.13343 0.00000 0.00000 0.00002 0.00002 -3.13341 D17 2.98480 0.00000 0.00000 0.00004 0.00004 2.98484 D18 -0.17395 0.00000 0.00000 0.00005 0.00005 -0.17390 D19 -0.64280 0.00000 0.00000 -0.00010 -0.00010 -0.64291 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79323 D21 2.86167 0.00000 0.00000 -0.00008 -0.00008 2.86158 D22 2.68419 0.00000 0.00000 -0.00013 -0.00013 2.68406 D23 -2.16294 0.00000 0.00000 -0.00005 -0.00005 -2.16299 D24 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09464 D25 -0.02593 0.00000 0.00000 -0.00005 -0.00005 -0.02598 D26 3.12071 0.00000 0.00000 -0.00001 -0.00001 3.12070 D27 3.13355 0.00000 0.00000 -0.00005 -0.00005 3.13350 D28 -0.00299 0.00000 0.00000 -0.00002 -0.00002 -0.00301 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 -3.13675 0.00000 0.00000 0.00005 0.00005 -3.13670 D31 3.13670 0.00000 0.00000 -0.00002 -0.00002 3.13668 D32 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.02594 0.00000 0.00000 0.00006 0.00006 0.02599 D34 -3.13355 0.00000 0.00000 0.00006 0.00006 -3.13349 D35 -3.12071 0.00000 0.00000 0.00001 0.00001 -3.12069 D36 0.00299 0.00000 0.00000 0.00002 0.00002 0.00300 D37 0.87965 0.00000 0.00000 0.00008 0.00008 0.87973 D38 -1.02197 0.00000 0.00000 0.00025 0.00025 -1.02173 D39 2.68116 0.00000 0.00000 0.00033 0.00033 2.68149 D40 -1.28927 0.00000 0.00000 0.00014 0.00014 -1.28912 D41 3.09230 0.00000 0.00000 0.00031 0.00031 3.09261 D42 0.51224 0.00000 0.00000 0.00039 0.00039 0.51263 D43 3.06224 0.00000 0.00000 0.00008 0.00008 3.06232 D44 1.16061 0.00000 0.00000 0.00025 0.00025 1.16087 D45 -1.41944 0.00000 0.00000 0.00033 0.00033 -1.41911 D46 -0.87968 -0.00001 0.00000 -0.00005 -0.00005 -0.87973 D47 1.02165 0.00000 0.00000 0.00016 0.00016 1.02181 D48 -2.68169 0.00000 0.00000 0.00013 0.00013 -2.68155 D49 1.28912 0.00000 0.00000 -0.00003 -0.00003 1.28908 D50 -3.09274 0.00000 0.00000 0.00018 0.00018 -3.09257 D51 -0.51289 0.00000 0.00000 0.00015 0.00015 -0.51274 D52 -3.06234 0.00000 0.00000 0.00002 0.00002 -3.06232 D53 -1.16102 0.00000 0.00000 0.00023 0.00023 -1.16078 D54 1.41884 0.00000 0.00000 0.00020 0.00020 1.41904 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.228711D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8193 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8149 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5939 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.782 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4367 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1588 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3515 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.19 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8473 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7784 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3327 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1526 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1948 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8544 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7784 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.327 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2802 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.577 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1182 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5903 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.0966 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5853 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.732 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4464 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0131 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9702 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8251 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4448 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9609 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7972 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9328 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4167 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4505 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5324 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0162 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8298 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4499 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9615 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.793 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9273 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4157 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4859 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1711 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7227 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7199 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0015 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4862 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5395 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8032 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1712 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5548 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6191 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8696 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1755 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3494 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.4983 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.3278 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.402 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.536 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6493 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8609 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2011 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3864 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4592 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5213 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.2935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834915 0.753284 -0.398704 2 6 0 -0.806902 -0.704008 -0.480376 3 6 0 -1.973607 -1.437815 -0.007009 4 6 0 -3.067354 -0.794698 0.468247 5 6 0 -3.095165 0.650755 0.549215 6 6 0 -2.027898 1.384374 0.151101 7 6 0 0.312267 1.472975 -0.632191 8 6 0 0.366566 -1.348554 -0.790398 9 1 0 -1.934998 -2.525368 -0.067031 10 1 0 -3.948861 -1.339259 0.805118 11 1 0 -3.996190 1.120100 0.942856 12 1 0 -2.031152 2.472506 0.212947 13 1 0 1.057815 1.207574 -1.375737 14 1 0 1.099645 -0.973265 -1.498155 15 16 0 1.577109 0.005202 0.729343 16 8 0 1.103327 -0.078817 2.069510 17 8 0 2.923709 0.056775 0.263870 18 1 0 0.488373 -2.410523 -0.610283 19 1 0 0.393517 2.512067 -0.334257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457309 0.000000 4 C 2.851602 2.453111 1.354898 0.000000 5 C 2.453119 2.851594 2.435036 1.447985 0.000000 6 C 1.457316 2.500187 2.827136 2.435037 1.354899 7 C 1.374226 2.452518 3.753502 4.216058 3.698967 8 C 2.452489 1.374256 2.469428 3.699020 4.216085 9 H 3.474155 2.181927 1.089892 2.136346 3.437078 10 H 3.940125 3.453686 2.137964 1.089534 2.180467 11 H 3.453693 3.940116 3.396470 2.180467 1.089534 12 H 2.181931 3.474151 3.916925 3.437078 2.136346 13 H 2.177934 2.816556 4.249826 4.942305 4.611152 14 H 2.816432 2.177911 3.447348 4.611129 4.942226 15 S 2.765859 2.765847 3.902832 4.720068 4.720098 16 O 3.246730 3.246808 3.953016 4.524501 4.524479 17 O 3.879611 3.879453 5.127464 6.054718 6.054839 18 H 3.435918 2.146347 2.715041 4.051828 4.853617 19 H 2.146280 3.435913 4.616486 4.853487 4.051655 6 7 8 9 10 6 C 0.000000 7 C 2.469366 0.000000 8 C 3.753502 2.826483 0.000000 9 H 3.916925 4.621294 2.684277 0.000000 10 H 3.396471 5.303936 4.600942 2.494623 0.000000 11 H 2.137964 4.600880 5.303966 4.307879 2.463667 12 H 1.089892 2.684200 4.621282 5.006633 4.307879 13 H 3.447335 1.085882 2.711870 4.960292 6.025719 14 H 4.249710 2.711817 1.085895 3.696782 5.561154 15 S 3.902891 2.368113 2.368055 4.401465 5.687676 16 O 3.952947 3.214503 3.214674 4.447679 5.358359 17 O 5.127734 3.102931 3.102485 5.512168 7.033782 18 H 4.616554 3.887551 1.084000 2.486169 4.779122 19 H 2.714869 1.084010 3.887569 5.556001 5.914993 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 5.561159 3.696713 0.000000 14 H 6.025633 4.960151 2.184673 0.000000 15 S 5.687728 4.401568 2.479259 2.479338 0.000000 16 O 5.358342 4.447587 3.677853 3.678082 1.423930 17 O 7.033967 5.512622 2.737556 2.737320 1.425713 18 H 5.915136 5.556049 3.741766 1.796575 2.969120 19 H 4.778924 2.485964 1.796573 3.741767 2.969261 16 17 18 19 16 O 0.000000 17 O 2.567589 0.000000 18 H 3.605040 3.575272 0.000000 19 H 3.604804 3.576044 4.931236 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 -0.656080 0.729881 -0.645340 2 6 0 -0.656021 -0.729967 -0.645253 3 6 0 -1.801579 -1.413630 -0.058693 4 6 0 -2.852762 -0.724074 0.446556 5 6 0 -2.852849 0.723911 0.446430 6 6 0 -1.801737 1.413507 -0.058915 7 6 0 0.485020 1.413262 -0.990855 8 6 0 0.485190 -1.413221 -0.990767 9 1 0 -1.783810 -2.503377 -0.058811 10 1 0 -3.719458 -1.231930 0.868461 11 1 0 -3.719617 1.231737 0.868224 12 1 0 -1.784102 2.503256 -0.059225 13 1 0 1.177587 1.092402 -1.763215 14 1 0 1.177572 -1.092271 -1.763273 15 16 0 1.810803 0.000094 0.370473 16 8 0 1.421888 0.000356 1.740263 17 8 0 3.125743 -0.000284 -0.180516 18 1 0 0.601636 -2.465573 -0.758276 19 1 0 0.601216 2.465663 -0.758412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052488 0.7011187 0.6546348 ********************************************************************** 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 -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 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 4.412611 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643877 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672844 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834113 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 0.834114 Mulliken charges: 1 1 C 0.051218 2 C 0.051234 3 C -0.172187 4 C -0.125498 5 C -0.125520 6 C -0.172168 7 C -0.412611 8 C -0.412625 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155484 13 H 0.175703 14 H 0.175710 15 S 1.340264 16 O -0.643877 17 O -0.672844 18 H 0.165887 19 H 0.165886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051218 2 C 0.051234 3 C -0.016699 4 C 0.024729 5 C 0.024708 6 C -0.016683 7 C -0.071022 8 C -0.071028 15 S 1.340264 16 O -0.643877 17 O -0.672844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2227 Y= 0.0004 Z= -1.9529 Tot= 3.7683 N-N= 3.377115961824D+02 E-N=-6.035219413338D+02 KE=-3.434129917209D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ult rafine||ex3 cheletropic ts pm6||0,1|C,-0.8349147215,0.7532841353,-0.39 87036576|C,-0.806902039,-0.7040082539,-0.4803761972|C,-1.9736072991,-1 .4378149869,-0.0070086674|C,-3.0673537073,-0.7946975264,0.4682474252|C ,-3.0951648291,0.6507547101,0.54921512|C,-2.0278980082,1.3843744606,0. 1511010291|C,0.3122668514,1.4729753578,-0.6321914883|C,0.366565513,-1. 3485541836,-0.7903978742|H,-1.9349982258,-2.5253681414,-0.0670314735|H ,-3.9488609987,-1.3392590924,0.8051180675|H,-3.9961899831,1.1200995894 ,0.9428560707|H,-2.0311519719,2.4725055718,0.2129471292|H,1.0578145648 ,1.2075738697,-1.3757371797|H,1.0996454595,-0.9732653241,-1.498154817| S,1.5771088683,0.0052018399,0.7293428058|O,1.1033270209,-0.0788167257, 2.0695103711|O,2.9237092817,0.0567752305,0.2638698206|H,0.4883725888,- 2.4105230165,-0.6102831125|H,0.3935166356,2.5120674857,-0.3342573718|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.737e-009|RMSF=9 .418e-006|Dipole=-1.2171376,0.0242772,-0.8461391|PG=C01 [X(C8H8O2S1)]| |@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:04:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" ---------------------- ex3 cheletropic ts pm6 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8349147215,0.7532841353,-0.3987036576 C,0,-0.806902039,-0.7040082539,-0.4803761972 C,0,-1.9736072991,-1.4378149869,-0.0070086674 C,0,-3.0673537073,-0.7946975264,0.4682474252 C,0,-3.0951648291,0.6507547101,0.54921512 C,0,-2.0278980082,1.3843744606,0.1511010291 C,0,0.3122668514,1.4729753578,-0.6321914883 C,0,0.366565513,-1.3485541836,-0.7903978742 H,0,-1.9349982258,-2.5253681414,-0.0670314735 H,0,-3.9488609987,-1.3392590924,0.8051180675 H,0,-3.9961899831,1.1200995894,0.9428560707 H,0,-2.0311519719,2.4725055718,0.2129471292 H,0,1.0578145648,1.2075738697,-1.3757371797 H,0,1.0996454595,-0.9732653241,-1.498154817 S,0,1.5771088683,0.0052018399,0.7293428058 O,0,1.1033270209,-0.0788167257,2.0695103711 O,0,2.9237092817,0.0567752305,0.2638698206 H,0,0.4883725888,-2.4105230165,-0.6102831125 H,0,0.3935166356,2.5120674857,-0.3342573718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8193 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3777 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8149 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3812 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4133 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4367 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5939 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.782 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.782 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4134 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4367 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1588 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3515 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.19 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8473 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7784 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3327 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1526 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3527 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1948 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8544 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7784 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.327 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2802 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.577 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1182 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5903 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.0966 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5853 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7379 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.732 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4464 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0131 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9702 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8251 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4448 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9609 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7972 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9328 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4167 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4505 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5324 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0162 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9667 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8298 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4499 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9615 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.793 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9273 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4157 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4859 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8038 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5392 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1711 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0012 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7227 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7199 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0015 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4862 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5395 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8032 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1712 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5548 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6191 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8696 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.1755 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.3494 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4533 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 66.4983 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -81.3278 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.402 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.536 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6493 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8609 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.2011 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3864 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4592 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.5213 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.2935 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834915 0.753284 -0.398704 2 6 0 -0.806902 -0.704008 -0.480376 3 6 0 -1.973607 -1.437815 -0.007009 4 6 0 -3.067354 -0.794698 0.468247 5 6 0 -3.095165 0.650755 0.549215 6 6 0 -2.027898 1.384374 0.151101 7 6 0 0.312267 1.472975 -0.632191 8 6 0 0.366566 -1.348554 -0.790398 9 1 0 -1.934998 -2.525368 -0.067031 10 1 0 -3.948861 -1.339259 0.805118 11 1 0 -3.996190 1.120100 0.942856 12 1 0 -2.031152 2.472506 0.212947 13 1 0 1.057815 1.207574 -1.375737 14 1 0 1.099645 -0.973265 -1.498155 15 16 0 1.577109 0.005202 0.729343 16 8 0 1.103327 -0.078817 2.069510 17 8 0 2.923709 0.056775 0.263870 18 1 0 0.488373 -2.410523 -0.610283 19 1 0 0.393517 2.512067 -0.334257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457309 0.000000 4 C 2.851602 2.453111 1.354898 0.000000 5 C 2.453119 2.851594 2.435036 1.447985 0.000000 6 C 1.457316 2.500187 2.827136 2.435037 1.354899 7 C 1.374226 2.452518 3.753502 4.216058 3.698967 8 C 2.452489 1.374256 2.469428 3.699020 4.216085 9 H 3.474155 2.181927 1.089892 2.136346 3.437078 10 H 3.940125 3.453686 2.137964 1.089534 2.180467 11 H 3.453693 3.940116 3.396470 2.180467 1.089534 12 H 2.181931 3.474151 3.916925 3.437078 2.136346 13 H 2.177934 2.816556 4.249826 4.942305 4.611152 14 H 2.816432 2.177911 3.447348 4.611129 4.942226 15 S 2.765859 2.765847 3.902832 4.720068 4.720098 16 O 3.246730 3.246808 3.953016 4.524501 4.524479 17 O 3.879611 3.879453 5.127464 6.054718 6.054839 18 H 3.435918 2.146347 2.715041 4.051828 4.853617 19 H 2.146280 3.435913 4.616486 4.853487 4.051655 6 7 8 9 10 6 C 0.000000 7 C 2.469366 0.000000 8 C 3.753502 2.826483 0.000000 9 H 3.916925 4.621294 2.684277 0.000000 10 H 3.396471 5.303936 4.600942 2.494623 0.000000 11 H 2.137964 4.600880 5.303966 4.307879 2.463667 12 H 1.089892 2.684200 4.621282 5.006633 4.307879 13 H 3.447335 1.085882 2.711870 4.960292 6.025719 14 H 4.249710 2.711817 1.085895 3.696782 5.561154 15 S 3.902891 2.368113 2.368055 4.401465 5.687676 16 O 3.952947 3.214503 3.214674 4.447679 5.358359 17 O 5.127734 3.102931 3.102485 5.512168 7.033782 18 H 4.616554 3.887551 1.084000 2.486169 4.779122 19 H 2.714869 1.084010 3.887569 5.556001 5.914993 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 5.561159 3.696713 0.000000 14 H 6.025633 4.960151 2.184673 0.000000 15 S 5.687728 4.401568 2.479259 2.479338 0.000000 16 O 5.358342 4.447587 3.677853 3.678082 1.423930 17 O 7.033967 5.512622 2.737556 2.737320 1.425713 18 H 5.915136 5.556049 3.741766 1.796575 2.969120 19 H 4.778924 2.485964 1.796573 3.741767 2.969261 16 17 18 19 16 O 0.000000 17 O 2.567589 0.000000 18 H 3.605040 3.575272 0.000000 19 H 3.604804 3.576044 4.931236 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 -0.656080 0.729881 -0.645340 2 6 0 -0.656021 -0.729967 -0.645253 3 6 0 -1.801579 -1.413630 -0.058693 4 6 0 -2.852762 -0.724074 0.446556 5 6 0 -2.852849 0.723911 0.446430 6 6 0 -1.801737 1.413507 -0.058915 7 6 0 0.485020 1.413262 -0.990855 8 6 0 0.485190 -1.413221 -0.990767 9 1 0 -1.783810 -2.503377 -0.058811 10 1 0 -3.719458 -1.231930 0.868461 11 1 0 -3.719617 1.231737 0.868224 12 1 0 -1.784102 2.503256 -0.059225 13 1 0 1.177587 1.092402 -1.763215 14 1 0 1.177572 -1.092271 -1.763273 15 16 0 1.810803 0.000094 0.370473 16 8 0 1.421888 0.000356 1.740263 17 8 0 3.125743 -0.000284 -0.180516 18 1 0 0.601636 -2.465573 -0.758276 19 1 0 0.601216 2.465663 -0.758412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052488 0.7011187 0.6546348 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115961824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletropic_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400174149604E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.92D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.51D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.00D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 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 -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 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 4.412611 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643877 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672844 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834113 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 0.834114 Mulliken charges: 1 1 C 0.051218 2 C 0.051234 3 C -0.172187 4 C -0.125498 5 C -0.125520 6 C -0.172168 7 C -0.412611 8 C -0.412625 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155484 13 H 0.175703 14 H 0.175710 15 S 1.340264 16 O -0.643877 17 O -0.672844 18 H 0.165887 19 H 0.165886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051218 2 C 0.051234 3 C -0.016699 4 C 0.024729 5 C 0.024708 6 C -0.016683 7 C -0.071022 8 C -0.071028 15 S 1.340264 16 O -0.643877 17 O -0.672844 APT charges: 1 1 C -0.081918 2 C -0.081860 3 C -0.166533 4 C -0.161507 5 C -0.161570 6 C -0.166477 7 C -0.264826 8 C -0.264866 9 H 0.179005 10 H 0.190460 11 H 0.190461 12 H 0.179003 13 H 0.123295 14 H 0.123303 15 S 1.671452 16 O -0.792319 17 O -0.955731 18 H 0.220293 19 H 0.220289 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081918 2 C -0.081860 3 C 0.012472 4 C 0.028954 5 C 0.028891 6 C 0.012526 7 C 0.078758 8 C 0.078730 15 S 1.671452 16 O -0.792319 17 O -0.955731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2227 Y= 0.0004 Z= -1.9529 Tot= 3.7683 N-N= 3.377115961824D+02 E-N=-6.035219413377D+02 KE=-3.434129917463D+01 Exact polarizability: 160.765 -0.008 107.368 -19.766 0.001 61.758 Approx polarizability: 131.052 -0.007 83.325 -27.288 0.003 56.604 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 --- -486.3591 -2.9166 -2.2153 -1.2136 -0.0181 0.0737 Low frequencies --- 0.5474 73.6091 77.6949 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2154771 77.7048152 29.4676021 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 -- -486.3591 73.6091 77.6949 Red. masses -- 5.9696 7.6304 6.2020 Frc consts -- 0.8320 0.0244 0.0221 IR Inten -- 10.1759 3.4679 1.5993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 18 1 0.27 0.20 0.38 0.05 0.01 -0.17 0.10 0.08 0.10 19 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9307 149.8873 165.3161 Red. masses -- 6.5302 10.1529 4.0976 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4798 4.9905 16.5264 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 -0.04 0.00 0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 -0.18 0.00 -0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 -0.25 0.00 -0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 0.14 0.08 0.40 19 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 -0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5823 241.3982 287.6199 Red. masses -- 5.2889 13.2066 3.8465 Frc consts -- 0.1614 0.4534 0.1875 IR Inten -- 5.2428 83.7563 24.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.38 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.1675 410.1890 442.4910 Red. masses -- 3.6339 2.5418 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5000 0.5067 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 19 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2312 486.3214 558.3614 Red. masses -- 2.9828 4.8322 6.7790 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.0924 0.3607 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2273 729.4020 741.3001 Red. masses -- 3.1354 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0286 3.3451 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0140 820.6263 859.5354 Red. masses -- 1.2593 5.6163 2.7385 Frc consts -- 0.4904 2.2284 1.1920 IR Inten -- 73.9759 2.3855 6.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3050 944.5336 955.8711 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7956 0.8717 IR Inten -- 1.1300 5.6592 7.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 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 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 19 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.6767 976.2116 985.6459 Red. masses -- 1.6687 2.9071 1.6946 Frc consts -- 0.8998 1.6323 0.9700 IR Inten -- 21.2842 194.9814 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 18 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1677 1049.1355 1103.5266 Red. masses -- 1.7301 1.1966 1.8017 Frc consts -- 1.0713 0.7760 1.2927 IR Inten -- 38.3020 2.1913 3.3058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 19 1 -0.25 0.14 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0193 1193.3642 1223.2009 Red. masses -- 1.3488 1.0583 17.7474 Frc consts -- 1.0786 0.8880 15.6451 IR Inten -- 11.2443 1.5621 220.8421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8185 1304.7142 1314.1324 Red. masses -- 1.3217 1.1456 1.1767 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0138 13.4140 55.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 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 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7709 1381.9674 1449.3341 Red. masses -- 2.0053 1.9510 6.6483 Frc consts -- 2.1685 2.1953 8.2280 IR Inten -- 0.1101 1.8948 28.9274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 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 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.6085 1640.7715 1652.1067 Red. masses -- 7.0196 9.5789 9.8627 Frc consts -- 9.7146 15.1937 15.8607 IR Inten -- 73.3027 3.5669 2.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.03 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.03 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 43 44 45 A A A Frequencies -- 1729.3363 2698.7341 2702.1365 Red. masses -- 9.5881 1.0940 1.0952 Frc consts -- 16.8943 4.6943 4.7117 IR Inten -- 0.4883 17.2436 90.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 0.38 0.14 -0.41 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 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0372 2748.4205 2753.7138 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4978 53.1478 59.0359 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 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 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 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0254 2761.6600 2770.5980 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.9614 249.3584 21.1715 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 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 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 0.07 -0.56 0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 19 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 ------------------- - 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 -- 900.008612574.087852756.86707 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 -0.00004 Z 0.02126 0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00525 0.70112 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.4 (Joules/Mol) 82.55412 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.79 140.90 215.65 237.85 (Kelvin) 327.44 347.32 413.82 526.83 590.17 636.65 646.34 699.71 803.36 1018.98 1049.45 1066.56 1169.74 1180.70 1236.68 1286.70 1358.97 1375.28 1376.44 1404.55 1418.12 1474.99 1509.47 1587.73 1676.20 1716.98 1759.91 1825.54 1877.19 1890.74 1949.21 1988.34 2085.27 2205.08 2360.70 2377.01 2488.13 3882.87 3887.77 3948.05 3954.36 3961.98 3972.49 3973.41 3986.27 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.142000 Thermal correction to Enthalpy= 0.142944 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.329 32.372 29.282 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188871D-43 -43.723834 -100.677848 Total V=0 0.614732D+17 16.788686 38.657378 Vib (Bot) 0.243872D-57 -57.612837 -132.658460 Vib (Bot) 1 0.280046D+01 0.447230 1.029785 Vib (Bot) 2 0.265160D+01 0.423509 0.975165 Vib (Bot) 3 0.209647D+01 0.321489 0.740256 Vib (Bot) 4 0.135285D+01 0.131251 0.302216 Vib (Bot) 5 0.122087D+01 0.086671 0.199566 Vib (Bot) 6 0.866349D+00 -0.062307 -0.143467 Vib (Bot) 7 0.811753D+00 -0.090576 -0.208559 Vib (Bot) 8 0.665742D+00 -0.176694 -0.406853 Vib (Bot) 9 0.498498D+00 -0.302337 -0.696156 Vib (Bot) 10 0.431258D+00 -0.365263 -0.841049 Vib (Bot) 11 0.389902D+00 -0.409045 -0.941861 Vib (Bot) 12 0.381973D+00 -0.417967 -0.962405 Vib (Bot) 13 0.342032D+00 -0.465933 -1.072851 Vib (Bot) 14 0.278799D+00 -0.554709 -1.277266 Vib (V=0) 0.793748D+03 2.899683 6.676766 Vib (V=0) 1 0.334475D+01 0.524363 1.207391 Vib (V=0) 2 0.319833D+01 0.504924 1.162630 Vib (V=0) 3 0.265527D+01 0.424109 0.976547 Vib (V=0) 4 0.194229D+01 0.288315 0.663870 Vib (V=0) 5 0.181929D+01 0.259902 0.598447 Vib (V=0) 6 0.150028D+01 0.176172 0.405652 Vib (V=0) 7 0.145338D+01 0.162381 0.373895 Vib (V=0) 8 0.133259D+01 0.124698 0.287127 Vib (V=0) 9 0.120605D+01 0.081364 0.187347 Vib (V=0) 10 0.116029D+01 0.064567 0.148670 Vib (V=0) 11 0.113405D+01 0.054633 0.125798 Vib (V=0) 12 0.112921D+01 0.052774 0.121517 Vib (V=0) 13 0.110579D+01 0.043674 0.100563 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904668D+06 5.956489 13.715324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028652 -0.000005595 0.000008459 2 6 0.000001456 -0.000006932 0.000003601 3 6 -0.000000731 -0.000009893 0.000000709 4 6 -0.000006634 -0.000002717 0.000001455 5 6 -0.000005863 0.000003689 0.000000942 6 6 -0.000006681 0.000006867 0.000002728 7 6 0.000021790 0.000030148 -0.000025259 8 6 -0.000003526 -0.000008978 -0.000024629 9 1 0.000001724 -0.000000863 0.000000230 10 1 -0.000000944 0.000000441 0.000000406 11 1 -0.000000683 -0.000000614 0.000000769 12 1 0.000001241 0.000000894 0.000001082 13 1 0.000001942 -0.000002038 -0.000002536 14 1 0.000003413 -0.000000175 0.000004024 15 16 0.000016050 -0.000006424 0.000025040 16 8 -0.000000651 -0.000001226 0.000000401 17 8 0.000000391 0.000004491 -0.000001165 18 1 0.000000751 -0.000001788 0.000002757 19 1 0.000005608 0.000000713 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030148 RMS 0.000009417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041690 RMS 0.000005680 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04191 0.00526 0.00664 0.00668 0.00752 Eigenvalues --- 0.00852 0.01093 0.01479 0.01736 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04998 0.05699 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16012 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31691 0.35724 0.39205 0.42879 Eigenvalues --- 0.49759 0.52290 0.57027 0.60784 0.63736 Eigenvalues --- 0.70473 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.56791 -0.56788 0.24233 -0.24232 0.19990 D22 A31 A22 A28 R5 1 -0.19990 0.12034 0.10386 0.10385 0.09782 Angle between quadratic step and forces= 83.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012379 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59691 0.00004 0.00000 0.00012 0.00012 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R6 2.56039 0.00001 0.00000 0.00003 0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47509 0.00002 0.00000 -0.00025 -0.00025 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47497 0.00002 0.00000 -0.00014 -0.00014 4.47484 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09124 -0.00001 0.00000 -0.00009 -0.00009 2.09115 A3 2.11844 0.00001 0.00000 0.00007 0.00007 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16698 0.00000 0.00000 -0.00009 -0.00009 2.16689 A20 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11516 0.00000 0.00000 0.00004 0.00004 2.11521 A22 1.44596 0.00000 0.00000 0.00019 0.00019 1.44614 A23 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97803 0.00000 0.00000 -0.00014 -0.00014 1.97789 A25 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 2.11525 0.00000 0.00000 -0.00004 -0.00004 2.11521 A28 1.44608 0.00000 0.00000 0.00006 0.00006 1.44614 A29 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97789 A31 1.27898 0.00000 0.00000 0.00001 0.00001 1.27900 A32 1.98229 0.00000 0.00000 0.00012 0.00012 1.98242 A33 1.86957 0.00000 0.00000 -0.00016 -0.00016 1.86940 A34 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A35 1.86919 0.00000 0.00000 0.00022 0.00022 1.86940 A36 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.96249 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96238 0.00000 0.00000 0.00006 0.00006 2.96244 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.02524 0.00000 0.00000 -0.00010 -0.00010 -0.02534 D6 3.13351 0.00000 0.00000 -0.00011 -0.00011 3.13341 D7 -2.98474 0.00000 0.00000 -0.00009 -0.00009 -2.98483 D8 0.17401 0.00000 0.00000 -0.00010 -0.00010 0.17392 D9 0.64272 0.00000 0.00000 0.00018 0.00018 0.64290 D10 -0.79316 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D11 -2.86166 0.00000 0.00000 0.00009 0.00009 -2.86157 D12 -2.68427 0.00000 0.00000 0.00018 0.00018 -2.68408 D13 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16298 D14 0.09454 0.00000 0.00000 0.00009 0.00009 0.09463 D15 0.02532 0.00000 0.00000 0.00003 0.00003 0.02534 D16 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13341 D17 2.98480 0.00000 0.00000 0.00004 0.00004 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64280 0.00000 0.00000 -0.00010 -0.00010 -0.64290 D20 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D21 2.86167 0.00000 0.00000 -0.00010 -0.00010 2.86157 D22 2.68419 0.00000 0.00000 -0.00011 -0.00011 2.68408 D23 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D24 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D25 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D26 3.12071 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13355 0.00000 0.00000 -0.00007 -0.00007 3.13348 D28 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13675 0.00000 0.00000 0.00006 0.00006 -3.13670 D31 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D33 0.02594 0.00000 0.00000 0.00006 0.00006 0.02600 D34 -3.13355 0.00000 0.00000 0.00007 0.00007 -3.13348 D35 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D36 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D37 0.87965 0.00000 0.00000 0.00008 0.00008 0.87973 D38 -1.02197 0.00000 0.00000 0.00022 0.00022 -1.02176 D39 2.68116 0.00000 0.00000 0.00035 0.00035 2.68151 D40 -1.28927 0.00000 0.00000 0.00018 0.00018 -1.28909 D41 3.09230 0.00000 0.00000 0.00032 0.00032 3.09261 D42 0.51224 0.00000 0.00000 0.00045 0.00045 0.51270 D43 3.06224 0.00000 0.00000 0.00009 0.00009 3.06233 D44 1.16061 0.00000 0.00000 0.00023 0.00023 1.16084 D45 -1.41944 0.00000 0.00000 0.00037 0.00037 -1.41907 D46 -0.87968 -0.00001 0.00000 -0.00005 -0.00005 -0.87973 D47 1.02165 0.00000 0.00000 0.00011 0.00011 1.02176 D48 -2.68169 0.00000 0.00000 0.00017 0.00017 -2.68151 D49 1.28912 0.00000 0.00000 -0.00003 -0.00003 1.28909 D50 -3.09274 0.00000 0.00000 0.00013 0.00013 -3.09261 D51 -0.51289 0.00000 0.00000 0.00019 0.00019 -0.51270 D52 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D53 -1.16102 0.00000 0.00000 0.00017 0.00017 -1.16084 D54 1.41884 0.00000 0.00000 0.00023 0.00023 1.41907 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-3.724946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8193 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8149 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5939 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.782 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4134 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4367 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1588 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3515 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.19 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8473 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7784 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3327 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1526 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1948 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8544 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7784 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.327 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2802 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.577 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1182 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5903 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.0966 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5853 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.732 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4464 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0131 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9702 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8251 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4448 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9609 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7972 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9328 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4167 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4505 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5324 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0162 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9667 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8298 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4499 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9615 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.793 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9273 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4157 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4859 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1711 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7227 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7199 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0015 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4862 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5395 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8032 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1712 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5548 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6191 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8696 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1755 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3494 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.4983 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.3278 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.402 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.536 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6493 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8609 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2011 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3864 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4592 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5213 -DE/DX = 0.0 ! ! 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:04:08 2017.