Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7312. 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 15-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic \jsheny3_ex3_che_opt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17651 0. 0. O 2.82045 0.00003 -1.26789 O 2.82045 -0.00003 1.2679 C -0.82615 -0.7086 -0.00001 C -0.82617 0.70862 0.00001 C -2.0655 1.38616 0.00002 H -2.0699 2.4765 0.00003 C -3.27594 0.69919 0.00001 H -4.21602 1.24776 0.00002 C -3.27592 -0.69923 -0.00001 H -4.21599 -1.24783 -0.00002 C -2.06547 -1.38617 -0.00002 H -2.06983 -2.47651 -0.00003 C 0.35523 -1.56298 -0.00002 H 0.59221 -2.09044 0.91075 H 0.59221 -2.09042 -0.9108 C 0.35518 1.56303 0.00002 H 0.59218 2.09047 -0.91076 H 0.59218 2.09046 0.9108 Add virtual bond connecting atoms C14 and S1 Dist= 4.54D+00. Add virtual bond connecting atoms C17 and S1 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.422 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.4001 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4172 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.4124 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.458 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4124 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.4579 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3984 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0884 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3918 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0788 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0788 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0788 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0788 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1502 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.0987 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.098 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 110.0979 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 110.0988 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 81.2709 calculate D2E/DX2 analytically ! ! A7 A(5,4,12) 118.6658 calculate D2E/DX2 analytically ! ! A8 A(5,4,14) 125.8755 calculate D2E/DX2 analytically ! ! A9 A(12,4,14) 115.4586 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 118.6659 calculate D2E/DX2 analytically ! ! A11 A(4,5,17) 125.8753 calculate D2E/DX2 analytically ! ! A12 A(6,5,17) 115.4588 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 118.8963 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 121.7583 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 119.3455 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 120.1584 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 119.5759 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 120.2657 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.2657 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 119.5759 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 120.1584 calculate D2E/DX2 analytically ! ! A22 A(4,12,10) 121.7582 calculate D2E/DX2 analytically ! ! A23 A(4,12,13) 118.8963 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 119.3455 calculate D2E/DX2 analytically ! ! A25 A(1,14,4) 103.4899 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 98.7251 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 98.7254 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 117.678 calculate D2E/DX2 analytically ! ! A29 A(4,14,16) 117.6781 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.1782 calculate D2E/DX2 analytically ! ! A31 A(1,17,5) 103.4883 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 98.7244 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 98.7247 calculate D2E/DX2 analytically ! ! A34 A(5,17,18) 117.6786 calculate D2E/DX2 analytically ! ! A35 A(5,17,19) 117.6787 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 115.1788 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,4) -108.3014 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) 130.3603 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) 13.037 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,4) 108.3021 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) -13.0362 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) -130.3594 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,4) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -121.3384 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 121.3384 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,5) 108.3022 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -13.036 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -130.3595 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,5) -108.301 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) 130.3608 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) 13.0373 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,5) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) -121.338 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) 121.3385 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,17) -179.9999 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,17) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,10) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,13) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(14,4,12,10) -180.0 calculate D2E/DX2 analytically ! ! D26 D(14,4,12,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,1) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) 107.5768 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) -107.5772 calculate D2E/DX2 analytically ! ! D30 D(12,4,14,1) -179.9999 calculate D2E/DX2 analytically ! ! D31 D(12,4,14,15) -72.4231 calculate D2E/DX2 analytically ! ! D32 D(12,4,14,16) 72.4229 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(17,5,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,8) 180.0 calculate D2E/DX2 analytically ! ! D37 D(4,5,17,1) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(4,5,17,18) 107.575 calculate D2E/DX2 analytically ! ! D39 D(4,5,17,19) -107.5758 calculate D2E/DX2 analytically ! ! D40 D(6,5,17,1) 179.9998 calculate D2E/DX2 analytically ! ! D41 D(6,5,17,18) -72.425 calculate D2E/DX2 analytically ! ! D42 D(6,5,17,19) 72.4243 calculate D2E/DX2 analytically ! ! D43 D(5,6,8,9) 179.9998 calculate D2E/DX2 analytically ! ! D44 D(5,6,8,10) -0.0002 calculate D2E/DX2 analytically ! ! D45 D(7,6,8,9) -0.0002 calculate D2E/DX2 analytically ! ! D46 D(7,6,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D47 D(6,8,10,11) -179.9996 calculate D2E/DX2 analytically ! ! D48 D(6,8,10,12) 0.0003 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,11) 0.0005 calculate D2E/DX2 analytically ! ! D50 D(9,8,10,12) -179.9997 calculate D2E/DX2 analytically ! ! D51 D(8,10,12,4) -0.0002 calculate D2E/DX2 analytically ! ! D52 D(8,10,12,13) 179.9997 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,4) 179.9997 calculate D2E/DX2 analytically ! ! D54 D(11,10,12,13) -0.0004 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 16 0 2.176514 0.000000 0.000001 2 8 0 2.820449 0.000025 -1.267893 3 8 0 2.820445 -0.000033 1.267897 4 6 0 -0.826152 -0.708601 -0.000010 5 6 0 -0.826172 0.708622 0.000008 6 6 0 -2.065503 1.386155 0.000018 7 1 0 -2.069902 2.476500 0.000032 8 6 0 -3.275936 0.699186 0.000011 9 1 0 -4.216021 1.247756 0.000023 10 6 0 -3.275917 -0.699231 -0.000010 11 1 0 -4.215987 -1.247827 -0.000022 12 6 0 -2.065465 -1.386168 -0.000018 13 1 0 -2.069835 -2.476513 -0.000030 14 6 0 0.355227 -1.562982 -0.000020 15 1 0 0.592213 -2.090437 0.910752 16 1 0 0.592211 -2.090419 -0.910803 17 6 0 0.355184 1.563031 0.000016 18 1 0 0.592181 2.090472 -0.910759 19 1 0 0.592178 2.090460 0.910799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422043 0.000000 3 O 1.422043 2.535790 0.000000 4 C 3.085145 3.925223 3.925217 0.000000 5 C 3.085169 3.925242 3.925245 1.417223 0.000000 6 C 4.462750 5.234642 5.234646 2.433926 1.412442 7 H 4.915801 5.626375 5.626383 3.419325 2.161540 8 C 5.497097 6.265965 6.265964 2.825474 2.449782 9 H 6.513171 7.257848 7.257846 3.913891 3.432454 10 C 5.497084 6.265953 6.265947 2.449783 2.825474 11 H 6.513151 7.257828 7.257822 3.432455 3.913890 12 C 4.462718 5.234615 5.234606 1.412442 2.433925 13 H 4.915750 5.626330 5.626316 2.161541 3.419325 14 C 2.400000 3.182422 3.182408 1.457952 2.560447 15 H 2.776581 3.752541 3.076095 2.179614 3.267415 16 H 2.776586 3.076120 3.752529 2.179614 3.267418 17 C 2.400064 3.182470 3.182484 2.560443 1.457949 18 H 2.776629 3.076149 3.752588 3.267406 2.179617 19 H 2.776634 3.752574 3.076175 3.267411 2.179618 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.391788 2.147874 0.000000 9 H 2.154967 2.472982 1.088434 0.000000 10 C 2.411211 3.397019 1.398417 2.162072 0.000000 11 H 3.400359 4.298406 2.162072 2.495583 1.088434 12 C 2.772323 3.862671 2.411212 3.400360 1.391789 13 H 3.862670 4.953013 3.397020 4.298406 2.147875 14 C 3.815409 4.711546 4.278171 5.366242 3.732462 15 H 4.469853 5.364064 4.855309 5.923856 4.210388 16 H 4.469855 5.364067 4.855310 5.923859 4.210387 17 C 2.427140 2.591422 3.732460 4.582064 4.278168 18 H 2.896353 2.839937 4.210405 4.965733 4.855316 19 H 2.896349 2.839928 4.210402 4.965727 4.855317 11 12 13 14 15 11 H 0.000000 12 C 2.154967 0.000000 13 H 2.472982 1.090354 0.000000 14 C 4.582065 2.427141 2.591421 0.000000 15 H 4.965711 2.896334 2.839908 1.078831 0.000000 16 H 4.965708 2.896332 2.839906 1.078831 1.821555 17 C 5.366240 3.815405 4.711543 3.126013 3.772725 18 H 5.923864 4.469850 5.364057 3.772707 4.560472 19 H 5.923867 4.469854 5.364062 3.772715 4.180897 16 17 18 19 16 H 0.000000 17 C 3.772727 0.000000 18 H 4.180891 1.078829 0.000000 19 H 4.560481 1.078830 1.821558 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 16 0 2.176514 0.000000 0.000001 2 8 0 2.820449 0.000025 -1.267893 3 8 0 2.820445 -0.000033 1.267897 4 6 0 -0.826152 -0.708601 -0.000010 5 6 0 -0.826172 0.708622 0.000008 6 6 0 -2.065503 1.386155 0.000018 7 1 0 -2.069902 2.476500 0.000032 8 6 0 -3.275936 0.699186 0.000011 9 1 0 -4.216021 1.247756 0.000023 10 6 0 -3.275917 -0.699231 -0.000010 11 1 0 -4.215987 -1.247827 -0.000022 12 6 0 -2.065465 -1.386168 -0.000018 13 1 0 -2.069835 -2.476513 -0.000030 14 6 0 0.355227 -1.562982 -0.000020 15 1 0 0.592213 -2.090437 0.910752 16 1 0 0.592211 -2.090419 -0.910803 17 6 0 0.355184 1.563031 0.000016 18 1 0 0.592181 2.090472 -0.910759 19 1 0 0.592178 2.090460 0.910799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3352028 0.5708293 0.5093415 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 329.4026113945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434059812744E-01 A.U. after 22 cycles NFock= 21 Conv=0.63D-08 -V/T= 1.0013 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=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.25D-07 Max=9.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=2.45D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.55D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.19579 -1.10814 -1.10338 -0.99733 -0.98881 Alpha occ. eigenvalues -- -0.88761 -0.85251 -0.77987 -0.74367 -0.73128 Alpha occ. eigenvalues -- -0.63010 -0.58322 -0.58204 -0.57847 -0.55791 Alpha occ. eigenvalues -- -0.55407 -0.54573 -0.54021 -0.52431 -0.52269 Alpha occ. eigenvalues -- -0.46983 -0.45963 -0.45836 -0.45338 -0.45031 Alpha occ. eigenvalues -- -0.39032 -0.35841 -0.34793 -0.31811 Alpha virt. eigenvalues -- -0.07729 0.00484 0.00513 0.00560 0.05324 Alpha virt. eigenvalues -- 0.08914 0.09649 0.13632 0.15036 0.16260 Alpha virt. eigenvalues -- 0.17590 0.17779 0.17822 0.18439 0.20221 Alpha virt. eigenvalues -- 0.20487 0.20641 0.21088 0.21816 0.21907 Alpha virt. eigenvalues -- 0.22109 0.22262 0.22827 0.26165 0.26565 Alpha virt. eigenvalues -- 0.26803 0.28450 0.30949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.311026 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.712602 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.712602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.973325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.973328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166897 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848312 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.143458 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852245 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.143457 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852245 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166899 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848312 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.482591 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832529 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832529 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.482579 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832531 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.832531 Mulliken charges: 1 1 S 1.688974 2 O -0.712602 3 O -0.712602 4 C 0.026675 5 C 0.026672 6 C -0.166897 7 H 0.151688 8 C -0.143458 9 H 0.147755 10 C -0.143457 11 H 0.147755 12 C -0.166899 13 H 0.151688 14 C -0.482591 15 H 0.167471 16 H 0.167471 17 C -0.482579 18 H 0.167469 19 H 0.167469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.688974 2 O -0.712602 3 O -0.712602 4 C 0.026675 5 C 0.026672 6 C -0.015209 8 C 0.004297 10 C 0.004298 12 C -0.015211 14 C -0.147649 17 C -0.147641 APT charges: 1 1 S 1.688974 2 O -0.712602 3 O -0.712602 4 C 0.026675 5 C 0.026672 6 C -0.166897 7 H 0.151688 8 C -0.143458 9 H 0.147755 10 C -0.143457 11 H 0.147755 12 C -0.166899 13 H 0.151688 14 C -0.482591 15 H 0.167471 16 H 0.167471 17 C -0.482579 18 H 0.167469 19 H 0.167469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.688974 2 O -0.712602 3 O -0.712602 4 C 0.026675 5 C 0.026672 6 C -0.015209 8 C 0.004297 10 C 0.004298 12 C -0.015211 14 C -0.147649 17 C -0.147641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0371 Y= 0.0000 Z= 0.0000 Tot= 3.0371 N-N= 3.294026113945D+02 E-N=-5.871620001724D+02 KE=-3.412955063566D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.954 -0.003 129.188 0.000 0.001 44.620 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 16 -0.104800460 -0.000000115 -0.000000183 2 8 0.000043853 -0.000000216 0.000247476 3 8 0.000043866 0.000000170 -0.000247460 4 6 0.000209894 0.000074883 0.000000118 5 6 0.000210377 -0.000075081 -0.000000159 6 6 -0.000215337 0.000053713 0.000000160 7 1 0.000044105 -0.000018408 0.000000019 8 6 0.000061221 0.000239419 -0.000000003 9 1 -0.000063000 -0.000029537 -0.000000144 10 6 0.000061759 -0.000239973 -0.000000073 11 1 -0.000062934 0.000029611 0.000000184 12 6 -0.000215521 -0.000052993 0.000000002 13 1 0.000044071 0.000018449 -0.000000094 14 6 0.052355745 0.044959194 0.000000422 15 1 -0.000018216 -0.000079187 -0.000030870 16 1 -0.000018135 -0.000079033 0.000030924 17 6 0.052355165 -0.044959138 -0.000000182 18 1 -0.000018223 0.000079193 0.000030888 19 1 -0.000018230 0.000079049 -0.000031027 ------------------------------------------------------------------- Cartesian Forces: Max 0.104800460 RMS 0.018968334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065479730 RMS 0.009059114 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 --- -0.03711 -0.00423 -0.00369 0.00417 0.00938 Eigenvalues --- 0.01065 0.01145 0.01241 0.01749 0.02196 Eigenvalues --- 0.02218 0.02648 0.02705 0.02790 0.02949 Eigenvalues --- 0.03351 0.03411 0.03578 0.04209 0.04494 Eigenvalues --- 0.05042 0.05143 0.05180 0.06158 0.08705 Eigenvalues --- 0.10908 0.10975 0.11280 0.11284 0.13156 Eigenvalues --- 0.15045 0.15306 0.16493 0.23066 0.25712 Eigenvalues --- 0.25779 0.26211 0.26511 0.27090 0.27172 Eigenvalues --- 0.27772 0.28129 0.39344 0.40274 0.47327 Eigenvalues --- 0.50001 0.51258 0.52666 0.53539 0.54296 Eigenvalues --- 0.68259 Eigenvectors required to have negative eigenvalues: R4 R3 A6 A26 A27 1 0.64701 0.64691 -0.18468 -0.09653 -0.09653 A32 A33 D41 D38 D39 1 -0.09653 -0.09652 -0.07812 -0.07812 0.07812 RFO step: Lambda0=7.261923765D-02 Lambda=-1.45513456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03588169 RMS(Int)= 0.00554907 Iteration 2 RMS(Cart)= 0.00779405 RMS(Int)= 0.00085118 Iteration 3 RMS(Cart)= 0.00002173 RMS(Int)= 0.00085106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68727 -0.00020 0.00000 -0.00165 -0.00165 2.68562 R2 2.68727 -0.00020 0.00000 -0.00207 -0.00207 2.68520 R3 4.53534 -0.06548 0.00000 -0.01533 -0.01505 4.52030 R4 4.53546 -0.06548 0.00000 0.25819 0.25804 4.79351 R5 2.67816 -0.00603 0.00000 0.00148 0.00134 2.67950 R6 2.66913 -0.00018 0.00000 0.00253 0.00252 2.67165 R7 2.75513 -0.00312 0.00000 -0.00757 -0.00740 2.74773 R8 2.66913 -0.00018 0.00000 0.00247 0.00243 2.67155 R9 2.75513 -0.00312 0.00000 -0.01778 -0.01806 2.73707 R10 2.06047 -0.00002 0.00000 0.00034 0.00034 2.06081 R11 2.63010 0.00036 0.00000 -0.00123 -0.00122 2.62888 R12 2.05684 0.00004 0.00000 0.00003 0.00003 2.05687 R13 2.64263 0.00094 0.00000 0.00047 0.00052 2.64314 R14 2.05684 0.00004 0.00000 0.00004 0.00004 2.05688 R15 2.63010 0.00036 0.00000 -0.00108 -0.00104 2.62906 R16 2.06047 -0.00002 0.00000 0.00036 0.00036 2.06083 R17 2.03870 0.00001 0.00000 0.00006 0.00006 2.03875 R18 2.03870 0.00001 0.00000 -0.00048 -0.00048 2.03821 R19 2.03869 0.00001 0.00000 -0.00819 -0.00819 2.03050 R20 2.03869 0.00001 0.00000 -0.00765 -0.00765 2.03104 A1 2.20174 0.00218 0.00000 0.02095 0.02091 2.22264 A2 1.92158 -0.00289 0.00000 -0.00951 -0.00955 1.91203 A3 1.92157 -0.00289 0.00000 -0.00319 -0.00352 1.91805 A4 1.92157 -0.00289 0.00000 0.00097 0.00083 1.92240 A5 1.92159 -0.00289 0.00000 0.00729 0.00698 1.92857 A6 1.41845 0.01341 0.00000 -0.04098 -0.04120 1.37725 A7 2.07111 0.00144 0.00000 -0.00291 -0.00295 2.06816 A8 2.19694 -0.00660 0.00000 0.01077 0.01065 2.20760 A9 2.01513 0.00516 0.00000 -0.00786 -0.00771 2.00742 A10 2.07111 0.00144 0.00000 -0.00066 -0.00050 2.07062 A11 2.19694 -0.00660 0.00000 0.00289 0.00230 2.19923 A12 2.01514 0.00516 0.00000 -0.00223 -0.00181 2.01333 A13 2.07513 0.00059 0.00000 -0.00248 -0.00242 2.07271 A14 2.12508 -0.00128 0.00000 0.00221 0.00210 2.12719 A15 2.08297 0.00068 0.00000 0.00027 0.00032 2.08329 A16 2.09716 0.00014 0.00000 0.00073 0.00073 2.09789 A17 2.08699 -0.00016 0.00000 -0.00109 -0.00110 2.08589 A18 2.09903 0.00002 0.00000 0.00037 0.00037 2.09940 A19 2.09903 0.00002 0.00000 0.00016 0.00015 2.09918 A20 2.08699 -0.00016 0.00000 -0.00057 -0.00055 2.08644 A21 2.09716 0.00014 0.00000 0.00041 0.00040 2.09756 A22 2.12508 -0.00128 0.00000 0.00303 0.00299 2.12807 A23 2.07513 0.00059 0.00000 -0.00151 -0.00150 2.07364 A24 2.08297 0.00068 0.00000 -0.00151 -0.00150 2.08148 A25 1.80624 -0.00010 0.00000 0.04562 0.04609 1.85233 A26 1.72308 0.00007 0.00000 -0.04096 -0.04179 1.68129 A27 1.72308 0.00007 0.00000 -0.05448 -0.05432 1.66876 A28 2.05387 0.00002 0.00000 0.00373 0.00417 2.05804 A29 2.05387 0.00002 0.00000 0.00940 0.00979 2.06366 A30 2.01024 -0.00005 0.00000 0.01525 0.01331 2.02355 A31 1.80621 -0.00010 0.00000 -0.01829 -0.01843 1.78778 A32 1.72307 0.00007 0.00000 -0.07483 -0.07423 1.64883 A33 1.72307 0.00007 0.00000 -0.06130 -0.06042 1.66265 A34 2.05388 0.00002 0.00000 0.03193 0.02830 2.08218 A35 2.05388 0.00002 0.00000 0.02626 0.02330 2.07718 A36 2.01025 -0.00005 0.00000 0.03300 0.02706 2.03731 D1 -1.89022 -0.00152 0.00000 -0.00886 -0.00894 -1.89916 D2 2.27522 -0.00153 0.00000 -0.01241 -0.01172 2.26350 D3 0.22754 -0.00151 0.00000 -0.00425 -0.00513 0.22240 D4 1.89023 0.00152 0.00000 -0.03156 -0.03147 1.85876 D5 -0.22752 0.00151 0.00000 -0.03512 -0.03424 -0.26177 D6 -2.27520 0.00153 0.00000 -0.02696 -0.02766 -2.30286 D7 0.00000 0.00000 0.00000 -0.02558 -0.02534 -0.02534 D8 -2.11775 -0.00001 0.00000 -0.02914 -0.02811 -2.14587 D9 2.11775 0.00001 0.00000 -0.02098 -0.02153 2.09623 D10 1.89023 0.00152 0.00000 0.00186 0.00185 1.89208 D11 -0.22752 0.00151 0.00000 0.00139 0.00206 -0.22546 D12 -2.27520 0.00153 0.00000 0.00129 0.00066 -2.27454 D13 -1.89021 -0.00152 0.00000 0.03856 0.03850 -1.85171 D14 2.27523 -0.00153 0.00000 0.03808 0.03871 2.31393 D15 0.22754 -0.00151 0.00000 0.03799 0.03731 0.26485 D16 0.00000 0.00000 0.00000 0.02558 0.02525 0.02525 D17 -2.11775 -0.00001 0.00000 0.02511 0.02546 -2.09229 D18 2.11776 0.00001 0.00000 0.02501 0.02406 2.14181 D19 0.00000 0.00000 0.00000 0.00000 0.00022 0.00022 D20 -3.14159 0.00000 0.00000 -0.00528 -0.00480 3.13679 D21 -3.14159 0.00000 0.00000 0.00528 0.00556 -3.13603 D22 0.00000 0.00000 0.00000 0.00000 0.00053 0.00054 D23 0.00000 0.00000 0.00000 0.00298 0.00279 0.00280 D24 -3.14159 0.00000 0.00000 0.00086 0.00079 -3.14080 D25 -3.14159 0.00000 0.00000 -0.00176 -0.00194 3.13965 D26 0.00000 0.00000 0.00000 -0.00387 -0.00394 -0.00394 D27 0.00000 0.00000 0.00000 0.02396 0.02477 0.02477 D28 1.87757 0.00003 0.00000 0.00477 0.00507 1.88264 D29 -1.87758 -0.00003 0.00000 0.05707 0.05721 -1.82036 D30 -3.14159 0.00000 0.00000 0.02909 0.02994 -3.11165 D31 -1.26402 0.00003 0.00000 0.00990 0.01024 -1.25378 D32 1.26402 -0.00003 0.00000 0.06220 0.06239 1.32640 D33 3.14159 0.00000 0.00000 -0.00086 -0.00086 3.14073 D34 0.00000 0.00000 0.00000 -0.00298 -0.00309 -0.00309 D35 0.00000 0.00000 0.00000 0.00387 0.00364 0.00363 D36 3.14159 0.00000 0.00000 0.00176 0.00140 -3.14019 D37 0.00000 0.00000 0.00000 -0.02396 -0.02364 -0.02364 D38 1.87754 0.00003 0.00000 -0.11216 -0.11343 1.76411 D39 -1.87755 -0.00003 0.00000 0.05033 0.05137 -1.82618 D40 3.14159 0.00000 0.00000 -0.02909 -0.02851 3.11308 D41 -1.26405 0.00003 0.00000 -0.11729 -0.11831 -1.38236 D42 1.26404 -0.00003 0.00000 0.04520 0.04649 1.31054 D43 3.14159 0.00000 0.00000 0.00313 0.00317 -3.13843 D44 0.00000 0.00000 0.00000 0.00301 0.00297 0.00296 D45 0.00000 0.00000 0.00000 0.00100 0.00092 0.00092 D46 3.14159 0.00000 0.00000 0.00088 0.00072 -3.14088 D47 -3.14159 0.00000 0.00000 0.00012 0.00016 -3.14142 D48 0.00000 0.00000 0.00000 0.00000 0.00008 0.00009 D49 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 D50 -3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14148 D51 0.00000 0.00000 0.00000 -0.00301 -0.00298 -0.00298 D52 3.14159 0.00000 0.00000 -0.00088 -0.00097 3.14062 D53 3.14159 0.00000 0.00000 -0.00312 -0.00306 3.13853 D54 -0.00001 0.00000 0.00000 -0.00100 -0.00105 -0.00105 Item Value Threshold Converged? Maximum Force 0.065480 0.000450 NO RMS Force 0.009059 0.000300 NO Maximum Displacement 0.138107 0.001800 NO RMS Displacement 0.040702 0.001200 NO Predicted change in Energy= 1.608737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231595 -0.052402 0.024911 2 8 0 2.882594 -0.072601 -1.238229 3 8 0 2.840178 -0.073116 1.308767 4 6 0 -0.829411 -0.682929 -0.012242 5 6 0 -0.849477 0.734859 -0.012406 6 6 0 -2.099635 1.394788 0.002371 7 1 0 -2.117338 2.485176 0.003096 8 6 0 -3.300762 0.693039 0.013293 9 1 0 -4.248013 1.229107 0.021602 10 6 0 -3.281683 -0.705521 0.013269 11 1 0 -4.214086 -1.267025 0.021588 12 6 0 -2.062147 -1.374965 0.002433 13 1 0 -2.052681 -2.465470 0.003387 14 6 0 0.351732 -1.530906 -0.019638 15 1 0 0.597295 -2.062893 0.886247 16 1 0 0.623519 -2.019358 -0.942064 17 6 0 0.310001 1.602838 -0.020647 18 1 0 0.616689 2.061874 -0.942473 19 1 0 0.591343 2.105501 0.886727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421171 0.000000 3 O 1.420946 2.547349 0.000000 4 C 3.125493 3.956580 3.947508 0.000000 5 C 3.180279 4.010360 4.001484 1.417931 0.000000 6 C 4.566664 5.339936 5.316311 2.435280 1.413725 7 H 5.035176 5.751733 5.729450 3.419925 2.161324 8 C 5.582365 6.355029 6.322688 2.828695 2.451777 9 H 6.605119 7.357117 7.320862 3.917125 3.434456 10 C 5.551841 6.321799 6.289311 2.452509 2.826833 11 H 6.559125 7.305932 7.269448 3.434870 3.915264 12 C 4.492872 5.261735 5.237758 1.413777 2.433546 13 H 4.917152 5.623554 5.600664 2.161963 3.419072 14 C 2.392038 3.164945 3.175244 1.454035 2.564497 15 H 2.730368 3.700979 3.027913 2.178778 3.275384 16 H 2.718430 2.996830 3.710481 2.182113 3.258787 17 C 2.536616 3.302701 3.313300 2.554028 1.448393 18 H 2.830886 3.126944 3.817088 3.238901 2.185323 19 H 2.844240 3.809120 3.159390 3.256076 2.182443 6 7 8 9 10 6 C 0.000000 7 H 1.090532 0.000000 8 C 1.391142 2.147639 0.000000 9 H 2.154843 2.473424 1.088450 0.000000 10 C 2.410115 3.396520 1.398690 2.162556 0.000000 11 H 3.399488 4.298337 2.162424 2.496363 1.088453 12 C 2.770006 3.860535 2.410586 3.399937 1.391237 13 H 3.860543 4.951068 3.396172 4.297641 2.146617 14 C 3.816984 4.714418 4.276415 5.364422 3.726130 15 H 4.473279 5.369741 4.853046 5.921308 4.201312 16 H 4.468100 5.356907 4.865161 5.934055 4.229591 17 C 2.418710 2.582839 3.723774 4.573505 4.269644 18 H 2.952313 2.923729 4.258359 5.028744 4.875369 19 H 2.920370 2.874354 4.231597 4.993583 4.864679 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 2.471492 1.090546 0.000000 14 C 4.573622 2.419012 2.579756 0.000000 15 H 4.952820 2.885655 2.822035 1.078861 0.000000 16 H 4.989695 2.918925 2.873141 1.078575 1.829018 17 C 5.357728 3.807220 4.704675 3.134021 3.787159 18 H 5.945365 4.458797 5.340134 3.718856 4.512017 19 H 5.934184 4.465045 5.353963 3.755311 4.168398 16 17 18 19 16 H 0.000000 17 C 3.750680 0.000000 18 H 4.081238 1.074493 0.000000 19 H 4.512203 1.074779 1.829896 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 16 0 2.223845 0.000144 0.010508 2 8 0 2.871432 -0.007294 -1.254523 3 8 0 2.836422 -0.010976 1.292582 4 6 0 -0.825578 -0.684610 -0.018445 5 6 0 -0.870815 0.732598 -0.017134 6 6 0 -2.132446 1.370207 0.001907 7 1 0 -2.169506 2.460107 0.003773 8 6 0 -3.320887 0.647227 0.015592 9 1 0 -4.277479 1.166381 0.027170 10 6 0 -3.276978 -0.750772 0.014116 11 1 0 -4.199235 -1.328754 0.024564 12 6 0 -2.045783 -1.398442 -0.000906 13 1 0 -2.016952 -2.488607 -0.001069 14 6 0 0.370410 -1.511469 -0.030095 15 1 0 0.628008 -2.039869 0.874546 16 1 0 0.648150 -1.994143 -0.953789 17 6 0 0.273038 1.621039 -0.027853 18 1 0 0.568852 2.086323 -0.950101 19 1 0 0.548042 2.127759 0.879207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315458 0.5579961 0.4994664 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 328.3787603335 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000508 0.000805 -0.005220 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.593319802709E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-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 16 -0.094402928 0.001714917 -0.002061821 2 8 0.000689261 -0.000228462 0.000397984 3 8 0.000571877 -0.000247230 -0.000296268 4 6 -0.000629639 -0.001267091 -0.000206945 5 6 -0.001234637 0.000588189 -0.000184646 6 6 -0.000264335 0.000026776 0.000382652 7 1 0.000039265 -0.000038120 -0.000008446 8 6 0.000105329 0.000103564 0.000003028 9 1 -0.000046845 -0.000032467 -0.000027248 10 6 0.000133617 -0.000095703 0.000008466 11 1 -0.000054887 0.000027705 -0.000028924 12 6 -0.000267914 -0.000013578 0.000364338 13 1 0.000058199 0.000034596 -0.000015719 14 6 0.051376387 0.039484964 0.001170116 15 1 -0.001354656 -0.001377323 -0.000222145 16 1 -0.001132195 -0.000844244 -0.000084623 17 6 0.047930148 -0.039923435 0.001078218 18 1 -0.000562412 0.000713931 -0.000469880 19 1 -0.000953636 0.001373013 0.000201862 ------------------------------------------------------------------- Cartesian Forces: Max 0.094402928 RMS 0.017283333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057958377 RMS 0.007897184 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 --- -0.04147 -0.00444 -0.00375 0.00417 0.00936 Eigenvalues --- 0.01065 0.01145 0.01241 0.01749 0.02196 Eigenvalues --- 0.02217 0.02648 0.02705 0.02789 0.02949 Eigenvalues --- 0.03372 0.03409 0.03575 0.04201 0.04491 Eigenvalues --- 0.05037 0.05142 0.05170 0.06165 0.08700 Eigenvalues --- 0.10908 0.10938 0.11279 0.11282 0.13145 Eigenvalues --- 0.15045 0.15305 0.16492 0.23060 0.25712 Eigenvalues --- 0.25779 0.26210 0.26511 0.27083 0.27166 Eigenvalues --- 0.27771 0.28129 0.39342 0.40245 0.47315 Eigenvalues --- 0.50001 0.51257 0.52658 0.53538 0.54296 Eigenvalues --- 0.68256 Eigenvectors required to have negative eigenvalues: R4 R3 A6 A32 A27 1 -0.67674 -0.61855 0.18079 0.10222 0.09784 D41 D38 A26 A33 D32 1 0.09640 0.09495 0.09443 0.09431 -0.08066 RFO step: Lambda0=6.071235766D-02 Lambda=-1.28279550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04199222 RMS(Int)= 0.00597821 Iteration 2 RMS(Cart)= 0.00841935 RMS(Int)= 0.00077543 Iteration 3 RMS(Cart)= 0.00002601 RMS(Int)= 0.00077525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68562 -0.00003 0.00000 -0.00136 -0.00136 2.68426 R2 2.68520 -0.00002 0.00000 -0.00208 -0.00208 2.68312 R3 4.52030 -0.05796 0.00000 -0.01346 -0.01316 4.50714 R4 4.79351 -0.05631 0.00000 0.26296 0.26279 5.05630 R5 2.67950 -0.00400 0.00000 0.00308 0.00294 2.68244 R6 2.67165 -0.00019 0.00000 0.00228 0.00227 2.67392 R7 2.74773 -0.00199 0.00000 -0.00731 -0.00713 2.74060 R8 2.67155 -0.00017 0.00000 0.00169 0.00164 2.67320 R9 2.73707 -0.00131 0.00000 -0.01620 -0.01648 2.72059 R10 2.06081 -0.00004 0.00000 0.00026 0.00026 2.06107 R11 2.62888 0.00025 0.00000 -0.00103 -0.00102 2.62786 R12 2.05687 0.00002 0.00000 0.00001 0.00001 2.05688 R13 2.64314 0.00071 0.00000 0.00022 0.00028 2.64342 R14 2.05688 0.00003 0.00000 0.00012 0.00012 2.05699 R15 2.62906 0.00026 0.00000 -0.00092 -0.00087 2.62818 R16 2.06083 -0.00003 0.00000 0.00039 0.00039 2.06122 R17 2.03875 0.00018 0.00000 0.00063 0.00063 2.03938 R18 2.03821 0.00017 0.00000 -0.00052 -0.00052 2.03769 R19 2.03050 0.00055 0.00000 -0.00615 -0.00615 2.02435 R20 2.03104 0.00056 0.00000 -0.00500 -0.00500 2.02603 A1 2.22264 0.00140 0.00000 0.01830 0.01818 2.24082 A2 1.91203 -0.00247 0.00000 -0.01553 -0.01550 1.89653 A3 1.91805 -0.00225 0.00000 -0.00581 -0.00636 1.91169 A4 1.92240 -0.00236 0.00000 0.00374 0.00372 1.92612 A5 1.92857 -0.00209 0.00000 0.01617 0.01586 1.94443 A6 1.37725 0.01184 0.00000 -0.04307 -0.04332 1.33393 A7 2.06816 0.00103 0.00000 -0.00399 -0.00403 2.06413 A8 2.20760 -0.00531 0.00000 0.01029 0.01012 2.21772 A9 2.00742 0.00428 0.00000 -0.00635 -0.00618 2.00124 A10 2.07062 0.00113 0.00000 0.00018 0.00035 2.07096 A11 2.19923 -0.00556 0.00000 -0.00025 -0.00091 2.19832 A12 2.01333 0.00443 0.00000 0.00002 0.00049 2.01382 A13 2.07271 0.00050 0.00000 -0.00202 -0.00196 2.07074 A14 2.12719 -0.00108 0.00000 0.00185 0.00173 2.12891 A15 2.08329 0.00058 0.00000 0.00016 0.00022 2.08351 A16 2.09789 0.00007 0.00000 0.00065 0.00065 2.09855 A17 2.08589 -0.00003 0.00000 -0.00112 -0.00113 2.08476 A18 2.09940 -0.00004 0.00000 0.00047 0.00047 2.09988 A19 2.09918 -0.00005 0.00000 0.00009 0.00008 2.09926 A20 2.08644 -0.00001 0.00000 -0.00029 -0.00026 2.08618 A21 2.09756 0.00006 0.00000 0.00020 0.00019 2.09774 A22 2.12807 -0.00104 0.00000 0.00333 0.00328 2.13136 A23 2.07364 0.00046 0.00000 -0.00181 -0.00179 2.07185 A24 2.08148 0.00058 0.00000 -0.00153 -0.00151 2.07997 A25 1.85233 -0.00025 0.00000 0.04868 0.04896 1.90129 A26 1.68129 0.00123 0.00000 -0.03224 -0.03305 1.64824 A27 1.66876 0.00098 0.00000 -0.05492 -0.05448 1.61428 A28 2.05804 -0.00054 0.00000 -0.00137 -0.00098 2.05706 A29 2.06366 -0.00035 0.00000 0.01009 0.01061 2.07428 A30 2.02355 -0.00016 0.00000 0.01117 0.00961 2.03315 A31 1.78778 -0.00073 0.00000 -0.01733 -0.01771 1.77007 A32 1.64883 0.00078 0.00000 -0.07842 -0.07785 1.57099 A33 1.66265 0.00117 0.00000 -0.04634 -0.04534 1.61731 A34 2.08218 -0.00008 0.00000 0.02728 0.02356 2.10574 A35 2.07718 -0.00032 0.00000 0.01636 0.01402 2.09120 A36 2.03731 -0.00012 0.00000 0.01817 0.01312 2.05043 D1 -1.89916 -0.00176 0.00000 -0.01779 -0.01793 -1.91709 D2 2.26350 -0.00160 0.00000 -0.01814 -0.01759 2.24590 D3 0.22240 -0.00182 0.00000 -0.01457 -0.01541 0.20700 D4 1.85876 0.00154 0.00000 -0.03283 -0.03275 1.82601 D5 -0.26177 0.00170 0.00000 -0.03317 -0.03241 -0.29418 D6 -2.30286 0.00149 0.00000 -0.02961 -0.03023 -2.33309 D7 -0.02534 -0.00024 0.00000 -0.03591 -0.03562 -0.06096 D8 -2.14587 -0.00008 0.00000 -0.03625 -0.03528 -2.18115 D9 2.09623 -0.00030 0.00000 -0.03269 -0.03309 2.06313 D10 1.89208 0.00158 0.00000 0.00577 0.00581 1.89789 D11 -0.22546 0.00159 0.00000 0.00504 0.00556 -0.21990 D12 -2.27454 0.00144 0.00000 0.00424 0.00364 -2.27090 D13 -1.85171 -0.00133 0.00000 0.04715 0.04721 -1.80450 D14 2.31393 -0.00133 0.00000 0.04643 0.04696 2.36089 D15 0.26485 -0.00147 0.00000 0.04562 0.04504 0.30989 D16 0.02525 0.00023 0.00000 0.03552 0.03503 0.06028 D17 -2.09229 0.00024 0.00000 0.03480 0.03478 -2.05751 D18 2.14181 0.00009 0.00000 0.03400 0.03286 2.17467 D19 0.00022 0.00000 0.00000 0.00069 0.00100 0.00122 D20 3.13679 -0.00007 0.00000 -0.00925 -0.00858 3.12821 D21 -3.13603 0.00006 0.00000 0.01086 0.01129 -3.12474 D22 0.00054 -0.00001 0.00000 0.00092 0.00171 0.00225 D23 0.00280 0.00005 0.00000 0.00528 0.00502 0.00782 D24 -3.14080 0.00002 0.00000 0.00125 0.00116 -3.13964 D25 3.13965 -0.00004 0.00000 -0.00370 -0.00397 3.13569 D26 -0.00394 -0.00007 0.00000 -0.00772 -0.00783 -0.01177 D27 0.02477 0.00003 0.00000 0.03630 0.03737 0.06213 D28 1.88264 0.00113 0.00000 0.02736 0.02771 1.91034 D29 -1.82036 -0.00085 0.00000 0.06771 0.06785 -1.75252 D30 -3.11165 0.00010 0.00000 0.04616 0.04734 -3.06431 D31 -1.25378 0.00120 0.00000 0.03722 0.03768 -1.21610 D32 1.32640 -0.00078 0.00000 0.07757 0.07782 1.40423 D33 3.14073 -0.00002 0.00000 -0.00174 -0.00174 3.13899 D34 -0.00309 -0.00005 0.00000 -0.00623 -0.00639 -0.00949 D35 0.00363 0.00007 0.00000 0.00716 0.00685 0.01048 D36 -3.14019 0.00005 0.00000 0.00267 0.00220 -3.13800 D37 -0.02364 0.00001 0.00000 -0.03304 -0.03249 -0.05613 D38 1.76411 0.00046 0.00000 -0.12833 -0.12925 1.63486 D39 -1.82618 -0.00083 0.00000 0.02741 0.02801 -1.79817 D40 3.11308 -0.00007 0.00000 -0.04270 -0.04179 3.07128 D41 -1.38236 0.00038 0.00000 -0.13798 -0.13856 -1.52092 D42 1.31054 -0.00091 0.00000 0.01775 0.01870 1.32924 D43 -3.13843 0.00004 0.00000 0.00634 0.00640 -3.13203 D44 0.00296 0.00005 0.00000 0.00583 0.00577 0.00873 D45 0.00092 0.00001 0.00000 0.00182 0.00171 0.00263 D46 -3.14088 0.00002 0.00000 0.00130 0.00109 -3.13979 D47 -3.14142 0.00000 0.00000 0.00053 0.00059 -3.14083 D48 0.00009 0.00000 0.00000 0.00021 0.00032 0.00041 D49 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00006 D50 3.14148 0.00000 0.00000 -0.00030 -0.00030 3.14118 D51 -0.00298 -0.00005 0.00000 -0.00579 -0.00576 -0.00874 D52 3.14062 -0.00001 0.00000 -0.00175 -0.00188 3.13874 D53 3.13853 -0.00004 0.00000 -0.00611 -0.00603 3.13250 D54 -0.00105 -0.00001 0.00000 -0.00207 -0.00214 -0.00320 Item Value Threshold Converged? Maximum Force 0.057958 0.000450 NO RMS Force 0.007897 0.000300 NO Maximum Displacement 0.157249 0.001800 NO RMS Displacement 0.046855 0.001200 NO Predicted change in Energy= 1.406348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.287040 -0.106444 0.062364 2 8 0 2.949809 -0.149587 -1.193246 3 8 0 2.856448 -0.155604 1.362101 4 6 0 -0.831638 -0.655738 -0.032097 5 6 0 -0.873942 0.763118 -0.032824 6 6 0 -2.134310 1.404261 0.005728 7 1 0 -2.166499 2.494455 0.007656 8 6 0 -3.325116 0.686607 0.032869 9 1 0 -4.279693 1.209189 0.053336 10 6 0 -3.285538 -0.711670 0.032634 11 1 0 -4.209431 -1.286882 0.052984 12 6 0 -2.056805 -1.362630 0.005780 13 1 0 -2.032655 -2.453110 0.008459 14 6 0 0.351003 -1.494994 -0.048414 15 1 0 0.591416 -2.045156 0.848350 16 1 0 0.663051 -1.936145 -0.981551 17 6 0 0.265578 1.642751 -0.052762 18 1 0 0.646418 2.022198 -0.979335 19 1 0 0.574575 2.135380 0.847961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420450 0.000000 3 O 1.419845 2.557058 0.000000 4 C 3.168090 3.987956 3.974405 0.000000 5 C 3.279787 4.098863 4.087257 1.419486 0.000000 6 C 4.672662 5.449794 5.401907 2.437618 1.414595 7 H 5.157681 5.883003 5.838435 3.421571 2.160988 8 C 5.667988 6.448043 6.378707 2.832586 2.453247 9 H 6.697235 7.460961 7.382414 3.921012 3.435920 10 C 5.605426 6.379519 6.308778 2.455391 2.827557 11 H 6.602853 7.355355 7.274629 3.437306 3.916038 12 C 4.522189 5.289170 5.237993 1.414979 2.432993 13 H 4.916250 5.619187 5.569040 2.162090 3.418836 14 C 2.385075 3.142380 3.171872 1.450261 2.569008 15 H 2.692865 3.650111 2.994114 2.175029 3.287878 16 H 2.659870 2.909617 3.670698 2.185177 3.247838 17 C 2.675676 3.423197 3.456664 2.547030 1.439673 18 H 2.882341 3.173014 3.887078 3.202070 2.189215 19 H 2.928391 3.876769 3.274125 3.246888 2.181075 6 7 8 9 10 6 C 0.000000 7 H 1.090670 0.000000 8 C 1.390605 2.147404 0.000000 9 H 2.154759 2.473780 1.088453 0.000000 10 C 2.408986 3.395896 1.398837 2.162978 0.000000 11 H 3.398620 4.298155 2.162655 2.497060 1.088514 12 C 2.767976 3.858645 2.410128 3.399668 1.390775 13 H 3.858712 4.949375 3.395419 4.296932 2.145440 14 C 3.819083 4.717697 4.275492 5.363423 3.720832 15 H 4.476391 5.377818 4.844250 5.911896 4.180233 16 H 4.467467 5.349308 4.879892 5.949356 4.256672 17 C 2.412418 2.577605 3.716803 4.567135 4.261574 18 H 3.014075 3.018225 4.310620 5.098428 4.894731 19 H 2.929497 2.889383 4.239211 5.005316 4.865278 11 12 13 14 15 11 H 0.000000 12 C 2.154476 0.000000 13 H 2.469904 1.090751 0.000000 14 C 4.566306 2.412052 2.569639 0.000000 15 H 4.925010 2.861614 2.785245 1.079195 0.000000 16 H 5.023235 2.949806 2.917910 1.078300 1.834544 17 C 5.349733 3.798579 4.696989 3.138911 3.810359 18 H 5.966152 4.442401 5.308630 3.650277 4.459465 19 H 5.935537 4.457522 5.343843 3.746077 4.180571 16 17 18 19 16 H 0.000000 17 C 3.718754 0.000000 18 H 3.958379 1.071241 0.000000 19 H 4.464556 1.072131 1.832207 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 16 0 2.271807 0.002976 0.026675 2 8 0 2.926456 -0.009698 -1.233861 3 8 0 2.852167 -0.031980 1.322020 4 6 0 -0.825454 -0.658948 -0.048348 5 6 0 -0.919307 0.757415 -0.041251 6 6 0 -2.201830 1.352072 0.009729 7 1 0 -2.273608 2.440349 0.017666 8 6 0 -3.365531 0.591436 0.041596 9 1 0 -4.338296 1.078830 0.071672 10 6 0 -3.275157 -0.804456 0.033665 11 1 0 -4.177357 -1.412999 0.057584 12 6 0 -2.023805 -1.410132 -0.005442 13 1 0 -1.960015 -2.499011 -0.008718 14 6 0 0.386759 -1.454524 -0.077588 15 1 0 0.653598 -2.000084 0.814501 16 1 0 0.707766 -1.879323 -1.015262 17 6 0 0.187309 1.678017 -0.064689 18 1 0 0.547282 2.075733 -0.991943 19 1 0 0.484811 2.177021 0.836395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269012 0.5451455 0.4895427 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 327.3637955232 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002309 0.000881 -0.005426 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730522000761E-01 A.U. after 20 cycles NFock= 19 Conv=0.45D-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 16 -0.080168747 0.002958991 -0.003994221 2 8 0.001038531 -0.000499041 0.000434355 3 8 0.000731141 -0.000596350 -0.000165081 4 6 -0.000272109 -0.003038851 -0.001024997 5 6 -0.001708882 0.001490143 -0.000801954 6 6 -0.000993965 -0.000049369 0.001531580 7 1 0.000029035 -0.000048326 -0.000042829 8 6 0.000413372 0.000550803 0.000015775 9 1 -0.000041449 -0.000033139 -0.000116208 10 6 0.000490198 -0.000496603 0.000041517 11 1 -0.000058432 0.000020146 -0.000126036 12 6 -0.000954878 0.000027164 0.001447585 13 1 0.000063009 0.000039986 -0.000068089 14 6 0.046952610 0.033816456 0.002579277 15 1 -0.002539070 -0.002753602 -0.000640502 16 1 -0.001590319 -0.000817145 -0.000405125 17 6 0.040697216 -0.034002900 0.002159450 18 1 -0.000146131 0.000380530 -0.001257545 19 1 -0.001941130 0.003051106 0.000433048 ------------------------------------------------------------------- Cartesian Forces: Max 0.080168747 RMS 0.014916353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049028297 RMS 0.006564642 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 --- -0.04822 -0.00493 -0.00336 0.00416 0.00917 Eigenvalues --- 0.01064 0.01144 0.01241 0.01748 0.02194 Eigenvalues --- 0.02213 0.02647 0.02701 0.02788 0.02949 Eigenvalues --- 0.03398 0.03404 0.03566 0.04183 0.04480 Eigenvalues --- 0.05018 0.05078 0.05170 0.06164 0.08692 Eigenvalues --- 0.10844 0.10908 0.11276 0.11278 0.13110 Eigenvalues --- 0.15044 0.15302 0.16489 0.23029 0.25712 Eigenvalues --- 0.25779 0.26210 0.26508 0.27062 0.27159 Eigenvalues --- 0.27770 0.28129 0.39317 0.40178 0.47280 Eigenvalues --- 0.50001 0.51257 0.52640 0.53537 0.54295 Eigenvalues --- 0.68247 Eigenvectors required to have negative eigenvalues: R4 R3 A6 D41 D38 1 -0.68672 -0.60190 0.17807 0.12733 0.12134 A32 A27 D32 D29 A26 1 0.11516 0.10391 -0.09810 -0.09269 0.08846 RFO step: Lambda0=4.521874058D-02 Lambda=-1.70528696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05201012 RMS(Int)= 0.00564880 Iteration 2 RMS(Cart)= 0.00788075 RMS(Int)= 0.00066939 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00066922 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68426 0.00012 0.00000 -0.00095 -0.00095 2.68331 R2 2.68312 0.00016 0.00000 -0.00222 -0.00222 2.68090 R3 4.50714 -0.04903 0.00000 -0.01070 -0.01032 4.49682 R4 5.05630 -0.04570 0.00000 0.25855 0.25833 5.31462 R5 2.68244 -0.00199 0.00000 0.00496 0.00481 2.68725 R6 2.67392 0.00024 0.00000 0.00439 0.00438 2.67830 R7 2.74060 -0.00184 0.00000 -0.01041 -0.01018 2.73042 R8 2.67320 0.00030 0.00000 0.00313 0.00308 2.67627 R9 2.72059 -0.00020 0.00000 -0.01538 -0.01571 2.70487 R10 2.06107 -0.00005 0.00000 0.00014 0.00014 2.06121 R11 2.62786 -0.00017 0.00000 -0.00309 -0.00307 2.62479 R12 2.05688 0.00002 0.00000 0.00000 0.00000 2.05688 R13 2.64342 0.00090 0.00000 0.00233 0.00240 2.64582 R14 2.05699 0.00004 0.00000 0.00028 0.00028 2.05727 R15 2.62818 -0.00014 0.00000 -0.00300 -0.00295 2.62523 R16 2.06122 -0.00004 0.00000 0.00040 0.00040 2.06162 R17 2.03938 0.00031 0.00000 0.00189 0.00189 2.04128 R18 2.03769 0.00022 0.00000 -0.00067 -0.00067 2.03703 R19 2.02435 0.00117 0.00000 -0.00191 -0.00191 2.02245 R20 2.02603 0.00121 0.00000 0.00024 0.00024 2.02628 A1 2.24082 0.00079 0.00000 0.01588 0.01564 2.25646 A2 1.89653 -0.00210 0.00000 -0.02695 -0.02702 1.86952 A3 1.91169 -0.00168 0.00000 -0.01474 -0.01590 1.89579 A4 1.92612 -0.00180 0.00000 0.01016 0.01036 1.93648 A5 1.94443 -0.00115 0.00000 0.03288 0.03266 1.97709 A6 1.33393 0.00963 0.00000 -0.04686 -0.04718 1.28675 A7 2.06413 0.00058 0.00000 -0.00558 -0.00562 2.05851 A8 2.21772 -0.00411 0.00000 0.00752 0.00723 2.22495 A9 2.00124 0.00352 0.00000 -0.00218 -0.00202 1.99922 A10 2.07096 0.00076 0.00000 0.00103 0.00121 2.07217 A11 2.19832 -0.00458 0.00000 -0.00583 -0.00674 2.19158 A12 2.01382 0.00382 0.00000 0.00457 0.00516 2.01898 A13 2.07074 0.00040 0.00000 -0.00241 -0.00235 2.06840 A14 2.12891 -0.00085 0.00000 0.00136 0.00120 2.13011 A15 2.08351 0.00046 0.00000 0.00099 0.00105 2.08456 A16 2.09855 -0.00001 0.00000 0.00145 0.00145 2.10000 A17 2.08476 0.00012 0.00000 -0.00097 -0.00099 2.08377 A18 2.09988 -0.00011 0.00000 -0.00047 -0.00047 2.09941 A19 2.09926 -0.00013 0.00000 -0.00106 -0.00107 2.09819 A20 2.08618 0.00017 0.00000 0.00032 0.00034 2.08651 A21 2.09774 -0.00004 0.00000 0.00074 0.00073 2.09848 A22 2.13136 -0.00078 0.00000 0.00365 0.00358 2.13493 A23 2.07185 0.00032 0.00000 -0.00320 -0.00318 2.06867 A24 2.07997 0.00046 0.00000 -0.00050 -0.00047 2.07949 A25 1.90129 0.00002 0.00000 0.05317 0.05324 1.95453 A26 1.64824 0.00206 0.00000 -0.01512 -0.01578 1.63246 A27 1.61428 0.00132 0.00000 -0.05899 -0.05839 1.55589 A28 2.05706 -0.00107 0.00000 -0.01044 -0.01044 2.04662 A29 2.07428 -0.00054 0.00000 0.01384 0.01468 2.08896 A30 2.03315 -0.00007 0.00000 0.00629 0.00531 2.03846 A31 1.77007 -0.00102 0.00000 -0.01337 -0.01394 1.75613 A32 1.57099 0.00074 0.00000 -0.09330 -0.09277 1.47821 A33 1.61731 0.00220 0.00000 -0.01211 -0.01102 1.60629 A34 2.10574 0.00006 0.00000 0.02567 0.02190 2.12764 A35 2.09120 -0.00062 0.00000 0.00404 0.00299 2.09419 A36 2.05043 0.00004 0.00000 0.00391 0.00079 2.05121 D1 -1.91709 -0.00189 0.00000 -0.02288 -0.02315 -1.94025 D2 2.24590 -0.00165 0.00000 -0.02061 -0.02046 2.22544 D3 0.20700 -0.00191 0.00000 -0.01918 -0.02000 0.18699 D4 1.82601 0.00134 0.00000 -0.02827 -0.02824 1.79777 D5 -0.29418 0.00158 0.00000 -0.02600 -0.02554 -0.31972 D6 -2.33309 0.00133 0.00000 -0.02458 -0.02508 -2.35817 D7 -0.06096 -0.00066 0.00000 -0.04766 -0.04739 -0.10835 D8 -2.18115 -0.00041 0.00000 -0.04540 -0.04469 -2.22584 D9 2.06313 -0.00067 0.00000 -0.04397 -0.04424 2.01890 D10 1.89789 0.00152 0.00000 0.00536 0.00570 1.90360 D11 -0.21990 0.00141 0.00000 0.00271 0.00278 -0.21712 D12 -2.27090 0.00128 0.00000 0.00399 0.00371 -2.26719 D13 -1.80450 -0.00083 0.00000 0.05529 0.05569 -1.74881 D14 2.36089 -0.00094 0.00000 0.05263 0.05277 2.41366 D15 0.30989 -0.00107 0.00000 0.05392 0.05370 0.36359 D16 0.06028 0.00061 0.00000 0.04613 0.04542 0.10570 D17 -2.05751 0.00050 0.00000 0.04347 0.04250 -2.01502 D18 2.17467 0.00037 0.00000 0.04476 0.04343 2.21810 D19 0.00122 -0.00001 0.00000 0.00095 0.00134 0.00256 D20 3.12821 -0.00023 0.00000 -0.01871 -0.01786 3.11034 D21 -3.12474 0.00018 0.00000 0.02121 0.02182 -3.10292 D22 0.00225 -0.00003 0.00000 0.00154 0.00262 0.00487 D23 0.00782 0.00017 0.00000 0.01105 0.01076 0.01858 D24 -3.13964 0.00003 0.00000 0.00215 0.00206 -3.13758 D25 3.13569 -0.00007 0.00000 -0.00665 -0.00703 3.12866 D26 -0.01177 -0.00021 0.00000 -0.01554 -0.01573 -0.02750 D27 0.06213 0.00029 0.00000 0.05150 0.05274 0.11488 D28 1.91034 0.00232 0.00000 0.06188 0.06207 1.97241 D29 -1.75252 -0.00110 0.00000 0.08329 0.08330 -1.66921 D30 -3.06431 0.00050 0.00000 0.07116 0.07267 -2.99164 D31 -1.21610 0.00253 0.00000 0.08154 0.08199 -1.13411 D32 1.40423 -0.00089 0.00000 0.10295 0.10323 1.50746 D33 3.13899 -0.00004 0.00000 -0.00288 -0.00292 3.13606 D34 -0.00949 -0.00015 0.00000 -0.01239 -0.01261 -0.02210 D35 0.01048 0.00022 0.00000 0.01483 0.01450 0.02498 D36 -3.13800 0.00011 0.00000 0.00532 0.00481 -3.13318 D37 -0.05613 -0.00011 0.00000 -0.04205 -0.04114 -0.09727 D38 1.63486 0.00016 0.00000 -0.15473 -0.15542 1.47944 D39 -1.79817 -0.00191 0.00000 -0.02060 -0.02033 -1.81850 D40 3.07128 -0.00034 0.00000 -0.06117 -0.05985 3.01143 D41 -1.52092 -0.00007 0.00000 -0.17386 -0.17412 -1.69504 D42 1.32924 -0.00214 0.00000 -0.03972 -0.03904 1.29019 D43 -3.13203 0.00016 0.00000 0.01328 0.01335 -3.11868 D44 0.00873 0.00016 0.00000 0.01189 0.01185 0.02058 D45 0.00263 0.00005 0.00000 0.00369 0.00356 0.00619 D46 -3.13979 0.00005 0.00000 0.00230 0.00206 -3.13773 D47 -3.14083 0.00001 0.00000 0.00150 0.00156 -3.13927 D48 0.00041 -0.00001 0.00000 0.00022 0.00036 0.00077 D49 -0.00006 0.00001 0.00000 0.00012 0.00005 -0.00001 D50 3.14118 -0.00001 0.00000 -0.00116 -0.00115 3.14003 D51 -0.00874 -0.00015 0.00000 -0.01179 -0.01178 -0.02052 D52 3.13874 -0.00002 0.00000 -0.00284 -0.00302 3.13572 D53 3.13250 -0.00017 0.00000 -0.01307 -0.01298 3.11952 D54 -0.00320 -0.00004 0.00000 -0.00412 -0.00422 -0.00742 Item Value Threshold Converged? Maximum Force 0.049028 0.000450 NO RMS Force 0.006565 0.000300 NO Maximum Displacement 0.191241 0.001800 NO RMS Displacement 0.055992 0.001200 NO Predicted change in Energy= 9.675372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.341246 -0.160290 0.115931 2 8 0 3.012906 -0.226176 -1.133382 3 8 0 2.873341 -0.252175 1.427820 4 6 0 -0.832670 -0.628037 -0.063331 5 6 0 -0.899336 0.792429 -0.065109 6 6 0 -2.169448 1.414344 0.010549 7 1 0 -2.216162 2.504081 0.014222 8 6 0 -3.347652 0.680419 0.060095 9 1 0 -4.309956 1.187749 0.096431 10 6 0 -3.286398 -0.718348 0.060041 11 1 0 -4.201560 -1.306857 0.096375 12 6 0 -2.050027 -1.349964 0.011438 13 1 0 -2.009713 -2.440167 0.017293 14 6 0 0.353585 -1.452553 -0.088564 15 1 0 0.565933 -2.041090 0.791982 16 1 0 0.718102 -1.834945 -1.028178 17 6 0 0.224202 1.678618 -0.098560 18 1 0 0.694385 1.961413 -1.017446 19 1 0 0.528932 2.191545 0.792386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419948 0.000000 3 O 1.418669 2.565134 0.000000 4 C 3.213201 4.011851 4.012396 0.000000 5 C 3.382576 4.181435 4.189645 1.422031 0.000000 6 C 4.778801 5.554879 5.496878 2.442080 1.416223 7 H 5.280074 6.009530 5.958041 3.424942 2.161036 8 C 5.750954 6.534753 6.437481 2.837680 2.454073 9 H 6.786463 7.558831 7.446189 3.926083 3.437252 10 C 5.655522 6.430219 6.326968 2.458487 2.827751 11 H 6.642537 7.397884 7.275941 3.440308 3.916346 12 C 4.550772 5.311008 5.239354 1.417296 2.433064 13 H 4.913086 5.608253 5.533635 2.162348 3.418977 14 C 2.379613 3.109281 3.176397 1.444875 2.571052 15 H 2.673235 3.603972 2.988082 2.164340 3.303097 16 H 2.597702 2.804520 3.630723 2.189166 3.232136 17 C 2.812377 3.532133 3.616039 2.537494 1.431358 18 H 2.915188 3.189753 3.953119 3.153963 2.193950 19 H 3.045193 3.965361 3.445547 3.245960 2.175494 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 C 1.388980 2.146653 0.000000 9 H 2.154181 2.474563 1.088455 0.000000 10 C 2.407987 3.395814 1.400107 2.163840 0.000000 11 H 3.397319 4.297884 2.163271 2.496960 1.088662 12 C 2.766887 3.857626 2.410115 3.399190 1.389214 13 H 3.857826 4.948558 3.395581 4.296413 2.143925 14 C 3.820291 4.719017 4.274439 5.362279 3.716264 15 H 4.475821 5.385494 4.822698 5.889269 4.138338 16 H 4.469315 5.340754 4.903239 5.973508 4.297328 17 C 2.410665 2.578659 3.712104 4.564818 4.253811 18 H 3.091537 3.135300 4.374941 5.184854 4.918204 19 H 2.914887 2.870324 4.224649 4.990671 4.853921 11 12 13 14 15 11 H 0.000000 12 C 2.153640 0.000000 13 H 2.468773 1.090964 0.000000 14 C 4.561225 2.407878 2.563546 0.000000 15 H 4.873598 2.816052 2.719073 1.080198 0.000000 16 H 5.074107 2.996422 2.983333 1.077948 1.838106 17 C 5.342137 3.789001 4.687023 3.133859 3.840061 18 H 5.991032 4.422174 5.268467 3.554452 4.394378 19 H 5.924593 4.450079 5.338375 3.753168 4.232796 16 17 18 19 16 H 0.000000 17 C 3.667867 0.000000 18 H 3.796448 1.070233 0.000000 19 H 4.422992 1.072259 1.831892 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 16 0 2.319344 0.009049 0.050846 2 8 0 2.976373 -0.000694 -1.207911 3 8 0 2.873706 -0.072749 1.354154 4 6 0 -0.825965 -0.631650 -0.094773 5 6 0 -0.971207 0.782783 -0.073374 6 6 0 -2.272649 1.331939 0.028428 7 1 0 -2.379582 2.417218 0.049823 8 6 0 -3.407610 0.533003 0.081637 9 1 0 -4.395940 0.985462 0.138353 10 6 0 -3.268997 -0.860039 0.058817 11 1 0 -4.149578 -1.498982 0.097707 12 6 0 -2.000332 -1.421162 -0.015653 13 1 0 -1.899631 -2.507404 -0.027447 14 6 0 0.403670 -1.388487 -0.148261 15 1 0 0.660375 -1.977427 0.720117 16 1 0 0.775843 -1.735919 -1.098392 17 6 0 0.100966 1.730450 -0.107393 18 1 0 0.542083 2.052666 -1.027714 19 1 0 0.389051 2.246126 0.787495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3203952 0.5326024 0.4800076 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 326.3902384713 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005737 0.000703 -0.005496 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.822104335992E-01 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0024 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 16 -0.062207474 0.003884024 -0.004990126 2 8 0.001235711 -0.000568518 0.000256763 3 8 0.000519031 -0.000898792 0.000205999 4 6 0.002996168 -0.005091286 -0.003364500 5 6 0.002196345 0.003705862 -0.002556878 6 6 -0.004254014 -0.000096848 0.004354660 7 1 0.000041301 -0.000011988 -0.000137088 8 6 0.001791717 0.003284962 0.000021062 9 1 -0.000074170 -0.000028761 -0.000314856 10 6 0.002036732 -0.003005310 0.000084378 11 1 -0.000094385 0.000002972 -0.000350354 12 6 -0.003885503 -0.000193218 0.004155474 13 1 0.000048842 0.000009932 -0.000178037 14 6 0.036444352 0.027132383 0.003876676 15 1 -0.003408680 -0.004503474 -0.001650335 16 1 -0.000743444 0.000794842 -0.000778213 17 6 0.029668278 -0.028011697 0.003072544 18 1 0.001427681 -0.001985842 -0.001233499 19 1 -0.003738489 0.005580756 -0.000473670 ------------------------------------------------------------------- Cartesian Forces: Max 0.062207474 RMS 0.011790577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037849459 RMS 0.005110055 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 --- -0.05478 -0.00861 -0.00051 0.00416 0.00885 Eigenvalues --- 0.01062 0.01143 0.01240 0.01747 0.02189 Eigenvalues --- 0.02206 0.02647 0.02694 0.02784 0.02948 Eigenvalues --- 0.03394 0.03424 0.03550 0.04164 0.04459 Eigenvalues --- 0.04966 0.05017 0.05154 0.06157 0.08674 Eigenvalues --- 0.10732 0.10908 0.11270 0.11273 0.13036 Eigenvalues --- 0.15042 0.15299 0.16477 0.22922 0.25711 Eigenvalues --- 0.25778 0.26209 0.26501 0.27046 0.27156 Eigenvalues --- 0.27769 0.28128 0.39127 0.40095 0.47231 Eigenvalues --- 0.50001 0.51254 0.52618 0.53526 0.54291 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R4 R3 A6 D41 D38 1 -0.66221 -0.60089 0.17173 0.16663 0.15415 A32 D32 D29 A27 A26 1 0.13386 -0.12955 -0.11727 0.11400 0.07803 RFO step: Lambda0=2.659760938D-02 Lambda=-2.62021633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.06501268 RMS(Int)= 0.00410307 Iteration 2 RMS(Cart)= 0.00422466 RMS(Int)= 0.00077373 Iteration 3 RMS(Cart)= 0.00002813 RMS(Int)= 0.00077321 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68331 0.00038 0.00000 0.00048 0.00048 2.68380 R2 2.68090 0.00044 0.00000 -0.00161 -0.00161 2.67929 R3 4.49682 -0.03785 0.00000 -0.02498 -0.02448 4.47233 R4 5.31462 -0.03429 0.00000 0.22203 0.22165 5.53628 R5 2.68725 0.00042 0.00000 0.00355 0.00348 2.69073 R6 2.67830 0.00217 0.00000 0.01921 0.01920 2.69750 R7 2.73042 -0.00359 0.00000 -0.02232 -0.02191 2.70851 R8 2.67627 0.00247 0.00000 0.01894 0.01889 2.69517 R9 2.70487 -0.00220 0.00000 -0.02540 -0.02584 2.67903 R10 2.06121 -0.00001 0.00000 0.00018 0.00018 2.06139 R11 2.62479 -0.00186 0.00000 -0.01718 -0.01717 2.60763 R12 2.05688 0.00004 0.00000 0.00025 0.00025 2.05713 R13 2.64582 0.00278 0.00000 0.01692 0.01698 2.66280 R14 2.05727 0.00007 0.00000 0.00061 0.00061 2.05789 R15 2.62523 -0.00170 0.00000 -0.01657 -0.01653 2.60871 R16 2.06162 -0.00001 0.00000 0.00045 0.00045 2.06207 R17 2.04128 0.00044 0.00000 0.00474 0.00474 2.04602 R18 2.03703 0.00014 0.00000 -0.00015 -0.00015 2.03688 R19 2.02245 0.00116 0.00000 0.00228 0.00228 2.02473 R20 2.02628 0.00121 0.00000 0.00523 0.00523 2.03151 A1 2.25646 0.00036 0.00000 0.01293 0.01272 2.26918 A2 1.86952 -0.00178 0.00000 -0.04044 -0.04079 1.82873 A3 1.89579 -0.00141 0.00000 -0.03222 -0.03391 1.86188 A4 1.93648 -0.00113 0.00000 0.01996 0.02031 1.95678 A5 1.97709 -0.00011 0.00000 0.05248 0.05255 2.02965 A6 1.28675 0.00689 0.00000 -0.04434 -0.04507 1.24168 A7 2.05851 0.00009 0.00000 -0.00683 -0.00696 2.05155 A8 2.22495 -0.00287 0.00000 0.00391 0.00358 2.22853 A9 1.99922 0.00277 0.00000 0.00197 0.00195 2.00117 A10 2.07217 0.00015 0.00000 -0.00057 -0.00038 2.07179 A11 2.19158 -0.00306 0.00000 -0.00736 -0.00864 2.18294 A12 2.01898 0.00290 0.00000 0.00706 0.00777 2.02675 A13 2.06840 0.00025 0.00000 -0.00789 -0.00783 2.06057 A14 2.13011 -0.00061 0.00000 0.00144 0.00122 2.13133 A15 2.08456 0.00036 0.00000 0.00623 0.00627 2.09083 A16 2.10000 -0.00016 0.00000 0.00614 0.00616 2.10616 A17 2.08377 0.00043 0.00000 0.00008 0.00003 2.08380 A18 2.09941 -0.00027 0.00000 -0.00622 -0.00620 2.09321 A19 2.09819 -0.00030 0.00000 -0.00677 -0.00676 2.09144 A20 2.08651 0.00051 0.00000 0.00161 0.00159 2.08811 A21 2.09848 -0.00021 0.00000 0.00515 0.00516 2.10363 A22 2.13493 -0.00057 0.00000 0.00358 0.00348 2.13841 A23 2.06867 0.00022 0.00000 -0.00855 -0.00856 2.06010 A24 2.07949 0.00035 0.00000 0.00476 0.00476 2.08425 A25 1.95453 0.00000 0.00000 0.05046 0.05031 2.00483 A26 1.63246 0.00270 0.00000 0.01266 0.01218 1.64464 A27 1.55589 0.00091 0.00000 -0.06723 -0.06652 1.48937 A28 2.04662 -0.00135 0.00000 -0.01959 -0.02044 2.02618 A29 2.08896 -0.00034 0.00000 0.02231 0.02342 2.11238 A30 2.03846 -0.00001 0.00000 -0.00158 -0.00171 2.03676 A31 1.75613 -0.00117 0.00000 -0.01409 -0.01445 1.74168 A32 1.47821 -0.00029 0.00000 -0.12233 -0.12177 1.35644 A33 1.60629 0.00364 0.00000 0.04917 0.05019 1.65648 A34 2.12764 0.00032 0.00000 0.02558 0.02075 2.14839 A35 2.09419 -0.00090 0.00000 -0.00703 -0.00716 2.08703 A36 2.05121 0.00027 0.00000 -0.00515 -0.00461 2.04660 D1 -1.94025 -0.00184 0.00000 -0.02196 -0.02238 -1.96262 D2 2.22544 -0.00170 0.00000 -0.02244 -0.02297 2.20248 D3 0.18699 -0.00179 0.00000 -0.01690 -0.01757 0.16942 D4 1.79777 0.00087 0.00000 -0.01822 -0.01820 1.77957 D5 -0.31972 0.00101 0.00000 -0.01870 -0.01879 -0.33851 D6 -2.35817 0.00093 0.00000 -0.01316 -0.01339 -2.37157 D7 -0.10835 -0.00130 0.00000 -0.05819 -0.05803 -0.16638 D8 -2.22584 -0.00116 0.00000 -0.05867 -0.05863 -2.28447 D9 2.01890 -0.00125 0.00000 -0.05313 -0.05323 1.96567 D10 1.90360 0.00149 0.00000 0.00528 0.00618 1.90978 D11 -0.21712 0.00122 0.00000 -0.00073 -0.00189 -0.21901 D12 -2.26719 0.00126 0.00000 0.00768 0.00859 -2.25860 D13 -1.74881 -0.00010 0.00000 0.05753 0.05837 -1.69043 D14 2.41366 -0.00037 0.00000 0.05153 0.05030 2.46396 D15 0.36359 -0.00033 0.00000 0.05993 0.06078 0.42437 D16 0.10570 0.00118 0.00000 0.05408 0.05325 0.15895 D17 -2.01502 0.00091 0.00000 0.04808 0.04517 -1.96985 D18 2.21810 0.00095 0.00000 0.05648 0.05565 2.27375 D19 0.00256 -0.00009 0.00000 -0.00174 -0.00131 0.00124 D20 3.11034 -0.00058 0.00000 -0.03376 -0.03278 3.07756 D21 -3.10292 0.00042 0.00000 0.03264 0.03340 -3.06951 D22 0.00487 -0.00007 0.00000 0.00062 0.00193 0.00681 D23 0.01858 0.00044 0.00000 0.02106 0.02076 0.03933 D24 -3.13758 0.00007 0.00000 0.00400 0.00396 -3.13362 D25 3.12866 -0.00012 0.00000 -0.00886 -0.00940 3.11926 D26 -0.02750 -0.00049 0.00000 -0.02592 -0.02619 -0.05370 D27 0.11488 0.00096 0.00000 0.06682 0.06810 0.18297 D28 1.97241 0.00360 0.00000 0.10470 0.10449 2.07690 D29 -1.66921 -0.00002 0.00000 0.10640 0.10627 -1.56295 D30 -2.99164 0.00150 0.00000 0.10037 0.10212 -2.88952 D31 -1.13411 0.00413 0.00000 0.13825 0.13852 -0.99559 D32 1.50746 0.00052 0.00000 0.13994 0.14029 1.64775 D33 3.13606 -0.00004 0.00000 -0.00267 -0.00279 3.13327 D34 -0.02210 -0.00031 0.00000 -0.01863 -0.01889 -0.04099 D35 0.02498 0.00052 0.00000 0.02649 0.02619 0.05117 D36 -3.13318 0.00024 0.00000 0.01053 0.01009 -3.12309 D37 -0.09727 -0.00048 0.00000 -0.04730 -0.04612 -0.14339 D38 1.47944 -0.00149 0.00000 -0.19717 -0.19775 1.28169 D39 -1.81850 -0.00384 0.00000 -0.09511 -0.09479 -1.91330 D40 3.01143 -0.00100 0.00000 -0.07857 -0.07699 2.93444 D41 -1.69504 -0.00201 0.00000 -0.22845 -0.22862 -1.92366 D42 1.29019 -0.00436 0.00000 -0.12638 -0.12566 1.16453 D43 -3.11868 0.00041 0.00000 0.02253 0.02264 -3.09604 D44 0.02058 0.00038 0.00000 0.02002 0.02002 0.04060 D45 0.00619 0.00013 0.00000 0.00629 0.00614 0.01233 D46 -3.13773 0.00010 0.00000 0.00379 0.00352 -3.13421 D47 -3.13927 0.00005 0.00000 0.00286 0.00288 -3.13640 D48 0.00077 -0.00003 0.00000 -0.00060 -0.00046 0.00031 D49 -0.00001 0.00002 0.00000 0.00037 0.00029 0.00028 D50 3.14003 -0.00006 0.00000 -0.00309 -0.00305 3.13699 D51 -0.02052 -0.00038 0.00000 -0.02021 -0.02027 -0.04079 D52 3.13572 -0.00001 0.00000 -0.00294 -0.00314 3.13258 D53 3.11952 -0.00047 0.00000 -0.02369 -0.02364 3.09587 D54 -0.00742 -0.00009 0.00000 -0.00642 -0.00652 -0.01394 Item Value Threshold Converged? Maximum Force 0.037849 0.000450 NO RMS Force 0.005110 0.000300 NO Maximum Displacement 0.229264 0.001800 NO RMS Displacement 0.067023 0.001200 NO Predicted change in Energy=-1.758693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.377483 -0.211650 0.184205 2 8 0 3.048895 -0.289237 -1.064861 3 8 0 2.881181 -0.362799 1.500888 4 6 0 -0.827427 -0.601553 -0.107149 5 6 0 -0.917273 0.819478 -0.110246 6 6 0 -2.202377 1.424878 0.016661 7 1 0 -2.258250 2.514278 0.021005 8 6 0 -3.360466 0.678587 0.094091 9 1 0 -4.332480 1.165716 0.148110 10 6 0 -3.277841 -0.728078 0.096862 11 1 0 -4.187563 -1.324037 0.152822 12 6 0 -2.042406 -1.339536 0.022626 13 1 0 -1.982059 -2.429013 0.033586 14 6 0 0.359343 -1.404542 -0.140108 15 1 0 0.515685 -2.058276 0.708679 16 1 0 0.795268 -1.713624 -1.076184 17 6 0 0.188455 1.705556 -0.155572 18 1 0 0.772495 1.867536 -1.039111 19 1 0 0.439048 2.286314 0.713686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420204 0.000000 3 O 1.417819 2.572277 0.000000 4 C 3.241660 4.005075 4.049266 0.000000 5 C 3.464873 4.227415 4.292061 1.423873 0.000000 6 C 4.866355 5.628831 5.589390 2.451987 1.426221 7 H 5.380273 6.099557 6.073004 3.431047 2.165130 8 C 5.807297 6.584813 6.482416 2.845267 2.455767 9 H 6.849967 7.620557 7.496884 3.933675 3.442421 10 C 5.679526 6.447463 6.327581 2.462146 2.830213 11 H 6.658695 7.410795 7.260055 3.446749 3.919012 12 C 4.564390 5.311036 5.232684 1.427458 2.438221 13 H 4.893362 5.576355 5.483915 2.166239 3.421572 14 C 2.366656 3.054958 3.183986 1.433282 2.564548 15 H 2.674209 3.562597 3.016257 2.142794 3.317451 16 H 2.519506 2.666053 3.580092 2.192913 3.206624 17 C 2.929671 3.603904 3.777926 2.521332 1.417682 18 H 2.897500 3.135974 3.984037 3.086212 2.194660 19 H 3.205886 4.075291 3.688021 3.258452 2.161036 6 7 8 9 10 6 C 0.000000 7 H 1.090841 0.000000 8 C 1.379897 2.142424 0.000000 9 H 2.149833 2.477338 1.088588 0.000000 10 C 2.407960 3.399734 1.409092 2.168258 0.000000 11 H 3.393528 4.297939 2.167496 2.493971 1.088986 12 C 2.769045 3.859854 2.411474 3.396538 1.380468 13 H 3.860221 4.951017 3.400124 4.296472 2.139214 14 C 3.820026 4.715389 4.269806 5.357471 3.707137 15 H 4.472037 5.392204 4.784630 5.849194 4.066275 16 H 4.475531 5.329441 4.935822 6.006937 4.351730 17 C 2.413405 2.582939 3.702949 4.563168 4.242818 18 H 3.187548 3.275291 4.447371 5.287988 4.942962 19 H 2.864445 2.794135 4.171929 4.933872 4.825173 11 12 13 14 15 11 H 0.000000 12 C 2.149160 0.000000 13 H 2.469704 1.091202 0.000000 14 C 4.557043 2.408133 2.561615 0.000000 15 H 4.792559 2.744283 2.613795 1.082706 0.000000 16 H 5.146925 3.065896 3.075210 1.077868 1.839208 17 C 5.331329 3.779032 4.673497 3.114828 3.875622 18 H 6.017393 4.397302 5.215226 3.418391 4.304965 19 H 5.895314 4.447692 5.344025 3.789160 4.345269 16 17 18 19 16 H 0.000000 17 C 3.592567 0.000000 18 H 3.581424 1.071439 0.000000 19 H 4.396593 1.075029 1.832719 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 16 0 2.353502 0.015904 0.083777 2 8 0 3.001578 0.030868 -1.179850 3 8 0 2.895423 -0.141584 1.384443 4 6 0 -0.819361 -0.602107 -0.159855 5 6 0 -1.014089 0.807545 -0.111102 6 6 0 -2.337388 1.310688 0.061617 7 1 0 -2.473559 2.392108 0.105455 8 6 0 -3.435169 0.477838 0.134787 9 1 0 -4.439144 0.888942 0.224521 10 6 0 -3.248711 -0.918023 0.086354 11 1 0 -4.110445 -1.581780 0.138629 12 6 0 -1.973343 -1.432691 -0.033001 13 1 0 -1.832374 -2.514370 -0.061636 14 6 0 0.422544 -1.312688 -0.243792 15 1 0 0.645163 -1.981207 0.578263 16 1 0 0.859736 -1.556586 -1.198347 17 6 0 0.021845 1.774719 -0.146263 18 1 0 0.573017 2.009582 -1.034536 19 1 0 0.247592 2.342886 0.737995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3079461 0.5241619 0.4739555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7923031481 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011015 0.000395 -0.005313 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.807685820172E-01 A.U. after 21 cycles NFock= 20 Conv=0.33D-08 -V/T= 1.0024 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 16 -0.037804997 0.005371568 -0.003377715 2 8 0.001345252 -0.000370212 -0.000242756 3 8 -0.000103904 -0.001228321 0.000726636 4 6 0.012610466 -0.011016279 -0.007883557 5 6 0.013414189 0.011342799 -0.006268313 6 6 -0.011470782 0.000228989 0.009421736 7 1 0.000135174 0.000113913 -0.000257602 8 6 0.004464926 0.010098303 -0.000116141 9 1 -0.000207212 -0.000088756 -0.000537940 10 6 0.005354355 -0.009265599 -0.000013021 11 1 -0.000238546 0.000035690 -0.000637377 12 6 -0.010393367 -0.001258704 0.009342560 13 1 0.000090231 -0.000100547 -0.000287233 14 6 0.014190099 0.018832675 0.003743376 15 1 -0.003820649 -0.006985160 -0.003812951 16 1 0.002038043 0.004612076 -0.000573108 17 6 0.012076854 -0.023693300 0.003547046 18 1 0.004583687 -0.006305577 0.001037012 19 1 -0.006263819 0.009676442 -0.003810653 ------------------------------------------------------------------- Cartesian Forces: Max 0.037804997 RMS 0.008807353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021623593 RMS 0.004066556 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 --- -0.06712 -0.01162 0.00368 0.00423 0.00891 Eigenvalues --- 0.01062 0.01143 0.01240 0.01746 0.02182 Eigenvalues --- 0.02201 0.02647 0.02684 0.02781 0.02947 Eigenvalues --- 0.03377 0.03448 0.03544 0.04142 0.04424 Eigenvalues --- 0.04879 0.04983 0.05118 0.06149 0.08661 Eigenvalues --- 0.10585 0.10908 0.11256 0.11267 0.12880 Eigenvalues --- 0.15037 0.15291 0.16435 0.22814 0.25710 Eigenvalues --- 0.25776 0.26206 0.26492 0.27027 0.27150 Eigenvalues --- 0.27768 0.28128 0.38783 0.39937 0.47162 Eigenvalues --- 0.50001 0.51250 0.52569 0.53494 0.54281 Eigenvalues --- 0.68188 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 D32 1 -0.61282 -0.58147 0.21571 0.19561 -0.16768 A6 A32 D29 A27 D15 1 0.15885 0.15641 -0.14647 0.12296 -0.07564 RFO step: Lambda0=4.416518888D-03 Lambda=-3.74594788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.07886929 RMS(Int)= 0.00758963 Iteration 2 RMS(Cart)= 0.00752692 RMS(Int)= 0.00094548 Iteration 3 RMS(Cart)= 0.00009630 RMS(Int)= 0.00094085 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00094085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68380 0.00087 0.00000 0.00461 0.00461 2.68841 R2 2.67929 0.00077 0.00000 0.00129 0.00129 2.68058 R3 4.47233 -0.02151 0.00000 -0.06158 -0.06147 4.41086 R4 5.53628 -0.02162 0.00000 -0.12046 -0.12031 5.41597 R5 2.69073 0.00645 0.00000 0.00769 0.00737 2.69810 R6 2.69750 0.00690 0.00000 0.04613 0.04608 2.74359 R7 2.70851 -0.00974 0.00000 -0.04819 -0.04832 2.66019 R8 2.69517 0.00763 0.00000 0.04985 0.04980 2.74497 R9 2.67903 -0.00964 0.00000 -0.04384 -0.04397 2.63506 R10 2.06139 0.00011 0.00000 0.00032 0.00032 2.06171 R11 2.60763 -0.00507 0.00000 -0.04191 -0.04186 2.56577 R12 2.05713 0.00012 0.00000 0.00072 0.00072 2.05785 R13 2.66280 0.00812 0.00000 0.04633 0.04643 2.70922 R14 2.05789 0.00015 0.00000 0.00093 0.00093 2.05881 R15 2.60871 -0.00465 0.00000 -0.04045 -0.04040 2.56830 R16 2.06207 0.00010 0.00000 0.00036 0.00036 2.06243 R17 2.04602 0.00068 0.00000 0.00834 0.00834 2.05435 R18 2.03688 0.00000 0.00000 0.00153 0.00153 2.03840 R19 2.02473 0.00069 0.00000 0.00968 0.00968 2.03440 R20 2.03151 0.00069 0.00000 0.01194 0.01194 2.04345 A1 2.26918 0.00020 0.00000 0.00409 0.00436 2.27354 A2 1.82873 -0.00165 0.00000 -0.04827 -0.04847 1.78026 A3 1.86188 -0.00164 0.00000 -0.05289 -0.05296 1.80892 A4 1.95678 -0.00031 0.00000 0.02681 0.02624 1.98302 A5 2.02965 0.00104 0.00000 0.05660 0.05642 2.08607 A6 1.24168 0.00389 0.00000 0.00979 0.00834 1.25002 A7 2.05155 -0.00070 0.00000 -0.00454 -0.00450 2.04705 A8 2.22853 -0.00147 0.00000 -0.01177 -0.01318 2.21535 A9 2.00117 0.00211 0.00000 0.01387 0.01446 2.01563 A10 2.07179 -0.00099 0.00000 -0.00707 -0.00697 2.06481 A11 2.18294 -0.00053 0.00000 -0.00021 -0.00161 2.18133 A12 2.02675 0.00146 0.00000 0.00516 0.00579 2.03254 A13 2.06057 0.00004 0.00000 -0.01644 -0.01638 2.04419 A14 2.13133 -0.00045 0.00000 0.00111 0.00086 2.13220 A15 2.09083 0.00040 0.00000 0.01487 0.01494 2.10576 A16 2.10616 -0.00048 0.00000 0.01298 0.01301 2.11917 A17 2.08380 0.00128 0.00000 0.00411 0.00404 2.08785 A18 2.09321 -0.00079 0.00000 -0.01709 -0.01706 2.07615 A19 2.09144 -0.00082 0.00000 -0.01691 -0.01688 2.07456 A20 2.08811 0.00135 0.00000 0.00452 0.00444 2.09254 A21 2.10363 -0.00053 0.00000 0.01238 0.01242 2.11605 A22 2.13841 -0.00053 0.00000 0.00022 -0.00006 2.13836 A23 2.06010 0.00014 0.00000 -0.01582 -0.01578 2.04432 A24 2.08425 0.00038 0.00000 0.01500 0.01504 2.09929 A25 2.00483 -0.00109 0.00000 -0.01588 -0.01666 1.98817 A26 1.64464 0.00343 0.00000 0.06399 0.06467 1.70931 A27 1.48937 -0.00034 0.00000 -0.05578 -0.05509 1.43428 A28 2.02618 -0.00109 0.00000 -0.01736 -0.01730 2.00888 A29 2.11238 0.00041 0.00000 0.03186 0.03097 2.14336 A30 2.03676 -0.00023 0.00000 -0.01061 -0.00953 2.02723 A31 1.74168 -0.00137 0.00000 -0.00491 -0.00531 1.73636 A32 1.35644 -0.00248 0.00000 -0.11090 -0.10947 1.24696 A33 1.65648 0.00594 0.00000 0.13861 0.13857 1.79505 A34 2.14839 0.00059 0.00000 0.02020 0.01750 2.16589 A35 2.08703 -0.00094 0.00000 -0.01650 -0.01898 2.06805 A36 2.04660 0.00026 0.00000 -0.00468 0.00037 2.04697 D1 -1.96262 -0.00157 0.00000 -0.03660 -0.03705 -1.99967 D2 2.20248 -0.00192 0.00000 -0.04819 -0.04877 2.15371 D3 0.16942 -0.00150 0.00000 -0.03171 -0.03105 0.13838 D4 1.77957 0.00028 0.00000 -0.01791 -0.01809 1.76149 D5 -0.33851 -0.00008 0.00000 -0.02950 -0.02981 -0.36832 D6 -2.37157 0.00035 0.00000 -0.01303 -0.01209 -2.38365 D7 -0.16638 -0.00210 0.00000 -0.07753 -0.07797 -0.24435 D8 -2.28447 -0.00246 0.00000 -0.08912 -0.08969 -2.37415 D9 1.96567 -0.00203 0.00000 -0.07264 -0.07197 1.89370 D10 1.90978 0.00152 0.00000 0.03678 0.03696 1.94674 D11 -0.21901 0.00088 0.00000 0.02282 0.02044 -0.19858 D12 -2.25860 0.00177 0.00000 0.05386 0.05648 -2.20212 D13 -1.69043 0.00084 0.00000 0.04885 0.04866 -1.64177 D14 2.46396 0.00020 0.00000 0.03488 0.03213 2.49609 D15 0.42437 0.00109 0.00000 0.06592 0.06817 0.49254 D16 0.15895 0.00188 0.00000 0.07126 0.07166 0.23061 D17 -1.96985 0.00124 0.00000 0.05730 0.05513 -1.91472 D18 2.27375 0.00213 0.00000 0.08834 0.09117 2.36492 D19 0.00124 -0.00034 0.00000 -0.00840 -0.00839 -0.00715 D20 3.07756 -0.00130 0.00000 -0.04887 -0.04881 3.02875 D21 -3.06951 0.00070 0.00000 0.03553 0.03525 -3.03426 D22 0.00681 -0.00026 0.00000 -0.00494 -0.00517 0.00164 D23 0.03933 0.00088 0.00000 0.02988 0.02992 0.06925 D24 -3.13362 0.00018 0.00000 0.00810 0.00836 -3.12526 D25 3.11926 -0.00016 0.00000 -0.00932 -0.00974 3.10952 D26 -0.05370 -0.00086 0.00000 -0.03109 -0.03131 -0.08500 D27 0.18297 0.00213 0.00000 0.08687 0.08627 0.26925 D28 2.07690 0.00512 0.00000 0.14747 0.14701 2.22391 D29 -1.56295 0.00309 0.00000 0.15210 0.15247 -1.41048 D30 -2.88952 0.00324 0.00000 0.13033 0.12987 -2.75964 D31 -0.99559 0.00623 0.00000 0.19094 0.19061 -0.80498 D32 1.64775 0.00420 0.00000 0.19557 0.19607 1.84382 D33 3.13327 0.00001 0.00000 -0.00188 -0.00201 3.13126 D34 -0.04099 -0.00041 0.00000 -0.01795 -0.01794 -0.05893 D35 0.05117 0.00095 0.00000 0.03516 0.03520 0.08637 D36 -3.12309 0.00053 0.00000 0.01909 0.01926 -3.10383 D37 -0.14339 -0.00119 0.00000 -0.06057 -0.06062 -0.20401 D38 1.28169 -0.00498 0.00000 -0.19475 -0.19502 1.08667 D39 -1.91330 -0.00712 0.00000 -0.21716 -0.21611 -2.12941 D40 2.93444 -0.00221 0.00000 -0.10051 -0.10079 2.83365 D41 -1.92366 -0.00600 0.00000 -0.23469 -0.23519 -2.15885 D42 1.16453 -0.00814 0.00000 -0.25710 -0.25628 0.90825 D43 -3.09604 0.00068 0.00000 0.02498 0.02508 -3.07097 D44 0.04060 0.00068 0.00000 0.02390 0.02403 0.06463 D45 0.01233 0.00025 0.00000 0.00807 0.00801 0.02034 D46 -3.13421 0.00025 0.00000 0.00698 0.00696 -3.12725 D47 -3.13640 0.00006 0.00000 0.00179 0.00171 -3.13468 D48 0.00031 -0.00010 0.00000 -0.00230 -0.00228 -0.00198 D49 0.00028 0.00006 0.00000 0.00080 0.00077 0.00106 D50 3.13699 -0.00010 0.00000 -0.00329 -0.00322 3.13376 D51 -0.04079 -0.00072 0.00000 -0.02510 -0.02527 -0.06606 D52 3.13258 -0.00001 0.00000 -0.00250 -0.00250 3.13008 D53 3.09587 -0.00088 0.00000 -0.02931 -0.02944 3.06643 D54 -0.01394 -0.00016 0.00000 -0.00671 -0.00668 -0.02062 Item Value Threshold Converged? Maximum Force 0.021624 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.266821 0.001800 NO RMS Displacement 0.082859 0.001200 NO Predicted change in Energy=-2.300627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.310039 -0.197001 0.266860 2 8 0 3.002395 -0.249523 -0.974835 3 8 0 2.783891 -0.391195 1.589695 4 6 0 -0.810346 -0.611039 -0.163767 5 6 0 -0.894277 0.814265 -0.163726 6 6 0 -2.196904 1.427509 0.028809 7 1 0 -2.237335 2.517751 0.035372 8 6 0 -3.332812 0.692032 0.139558 9 1 0 -4.310258 1.165552 0.218463 10 6 0 -3.252455 -0.739359 0.146197 11 1 0 -4.172242 -1.317359 0.229083 12 6 0 -2.043169 -1.350402 0.039557 13 1 0 -1.973645 -2.439470 0.054726 14 6 0 0.361633 -1.389297 -0.213036 15 1 0 0.449372 -2.140743 0.567640 16 1 0 0.889004 -1.594066 -1.131453 17 6 0 0.198078 1.679401 -0.215569 18 1 0 0.892303 1.726341 -1.037048 19 1 0 0.326440 2.396601 0.583465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422646 0.000000 3 O 1.418500 2.577718 0.000000 4 C 3.177053 3.914782 4.005185 0.000000 5 C 3.387581 4.119903 4.249299 1.427773 0.000000 6 C 4.796690 5.554498 5.527420 2.472915 1.452575 7 H 5.301139 6.011082 6.007546 3.444602 2.178373 8 C 5.713873 6.501018 6.378897 2.855317 2.460360 9 H 6.759232 7.543295 7.391258 3.943572 3.455199 10 C 5.590174 6.373367 6.216300 2.465044 2.840916 11 H 6.578495 7.352898 7.148205 3.457682 3.929780 12 C 4.509149 5.262950 5.159798 1.451844 2.459077 13 H 4.839795 5.533249 5.402380 2.178110 3.435047 14 C 2.334128 2.975407 3.180154 1.407710 2.536814 15 H 2.707523 3.531836 3.091196 2.112307 3.327516 16 H 2.434422 2.509730 3.527342 2.188733 3.149071 17 C 2.866007 3.487324 3.772635 2.503142 1.394414 18 H 2.722020 2.891435 3.868055 3.020758 2.187794 19 H 3.280498 4.073206 3.850113 3.300990 2.133596 6 7 8 9 10 6 C 0.000000 7 H 1.091012 0.000000 8 C 1.357747 2.131707 0.000000 9 H 2.137956 2.481729 1.088967 0.000000 10 C 2.413148 3.413432 1.433660 2.180104 0.000000 11 H 3.387679 4.299937 2.179521 2.486766 1.089478 12 C 2.782183 3.873026 2.417584 3.391419 1.359088 13 H 3.873506 4.964268 3.414796 4.299157 2.129343 14 C 3.813004 4.699082 4.255017 5.342285 3.689594 15 H 4.474991 5.404006 4.744764 5.805824 3.980581 16 H 4.472019 5.295519 4.966432 6.039048 4.417534 17 C 2.420560 2.587864 3.683503 4.558237 4.229357 18 H 3.281547 3.401625 4.506195 5.381212 4.965759 19 H 2.759356 2.624505 4.061124 4.811204 4.778487 11 12 13 14 15 11 H 0.000000 12 C 2.137747 0.000000 13 H 2.474543 1.091390 0.000000 14 C 4.555948 2.418344 2.574507 0.000000 15 H 4.706581 2.667635 2.494661 1.087118 0.000000 16 H 5.248223 3.166746 3.211930 1.078676 1.838219 17 C 5.317705 3.777299 4.664177 3.073055 3.907694 18 H 6.042914 4.386619 5.172969 3.266161 4.210172 19 H 5.844418 4.466645 5.381221 3.868937 4.539036 16 17 18 19 16 H 0.000000 17 C 3.468690 0.000000 18 H 3.321750 1.076559 0.000000 19 H 4.379822 1.081345 1.842691 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 16 0 2.304440 0.018096 0.127262 2 8 0 2.961189 0.080345 -1.133185 3 8 0 2.830619 -0.207811 1.425046 4 6 0 -0.789266 -0.602940 -0.242831 5 6 0 -0.976201 0.810396 -0.164897 6 6 0 -2.313465 1.315045 0.094001 7 1 0 -2.432564 2.397556 0.159512 8 6 0 -3.389263 0.492924 0.195263 9 1 0 -4.395637 0.888251 0.324789 10 6 0 -3.205250 -0.927078 0.123768 11 1 0 -4.077839 -1.574962 0.199915 12 6 0 -1.958620 -1.440820 -0.046823 13 1 0 -1.809951 -2.521120 -0.091339 14 6 0 0.434010 -1.288906 -0.364054 15 1 0 0.599360 -2.070678 0.373046 16 1 0 0.947018 -1.406985 -1.305553 17 6 0 0.048554 1.755426 -0.199329 18 1 0 0.712576 1.895423 -1.035065 19 1 0 0.148549 2.438427 0.633027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2848113 0.5385603 0.4869790 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 327.1116892280 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009869 0.001588 0.000549 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599963257210E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0018 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 16 -0.021241778 0.006272587 -0.000480657 2 8 0.002016641 0.000430773 0.000193318 3 8 -0.000528492 -0.001153711 0.000285795 4 6 0.009853622 -0.015529808 -0.007548515 5 6 0.011771804 0.018632729 -0.006636703 6 6 -0.001894911 0.002447582 0.009208120 7 1 0.000374920 0.000146015 -0.000233926 8 6 -0.001418735 0.003025316 0.000326269 9 1 -0.000373405 -0.000406508 -0.000209256 10 6 -0.001035621 -0.003236258 0.000135231 11 1 -0.000392109 0.000365759 -0.000290494 12 6 -0.001350420 -0.002462690 0.009512187 13 1 0.000322472 -0.000120525 -0.000099452 14 6 -0.000021954 0.008622189 0.003060006 15 1 -0.002031251 -0.008169615 -0.006462959 16 1 0.003369288 0.005831155 -0.000226890 17 6 0.002375801 -0.017412939 0.003161752 18 1 0.004788409 -0.006937277 0.005111544 19 1 -0.004584280 0.009655225 -0.008805370 ------------------------------------------------------------------- Cartesian Forces: Max 0.021241778 RMS 0.006606776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013649945 RMS 0.003423616 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 --- -0.06876 -0.00468 0.00417 0.00862 0.00891 Eigenvalues --- 0.01089 0.01153 0.01244 0.01745 0.02176 Eigenvalues --- 0.02200 0.02646 0.02676 0.02778 0.02954 Eigenvalues --- 0.03373 0.03474 0.03554 0.04145 0.04412 Eigenvalues --- 0.04858 0.05009 0.05111 0.06169 0.08655 Eigenvalues --- 0.10505 0.10907 0.11225 0.11266 0.12601 Eigenvalues --- 0.15023 0.15298 0.16346 0.23081 0.25710 Eigenvalues --- 0.25775 0.26201 0.26492 0.27035 0.27154 Eigenvalues --- 0.27768 0.28126 0.39043 0.39700 0.47122 Eigenvalues --- 0.50001 0.51251 0.52483 0.53496 0.54261 Eigenvalues --- 0.68353 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 D32 1 -0.59312 -0.57767 0.22836 0.20687 -0.17918 A6 A32 D29 A27 D42 1 0.15817 0.15795 -0.15708 0.12013 0.08571 RFO step: Lambda0=1.348560873D-04 Lambda=-3.06392763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06760624 RMS(Int)= 0.00551706 Iteration 2 RMS(Cart)= 0.00720359 RMS(Int)= 0.00061169 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00061157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68841 0.00080 0.00000 0.00445 0.00445 2.69286 R2 2.68058 0.00025 0.00000 0.00139 0.00139 2.68197 R3 4.41086 -0.00832 0.00000 -0.00682 -0.00687 4.40399 R4 5.41597 -0.01365 0.00000 -0.24655 -0.24618 5.16979 R5 2.69810 0.01266 0.00000 0.03480 0.03441 2.73251 R6 2.74359 0.00402 0.00000 0.00938 0.00935 2.75294 R7 2.66019 -0.00808 0.00000 -0.03183 -0.03199 2.62820 R8 2.74497 0.00425 0.00000 0.01219 0.01213 2.75710 R9 2.63506 -0.01071 0.00000 -0.02925 -0.02943 2.60562 R10 2.06171 0.00013 0.00000 0.00001 0.00001 2.06173 R11 2.56577 0.00237 0.00000 -0.00031 -0.00030 2.56547 R12 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R13 2.70922 0.00457 0.00000 0.01037 0.01047 2.71970 R14 2.05881 0.00011 0.00000 -0.00009 -0.00009 2.05872 R15 2.56830 0.00223 0.00000 -0.00048 -0.00040 2.56790 R16 2.06243 0.00014 0.00000 -0.00007 -0.00007 2.06236 R17 2.05435 0.00084 0.00000 0.00436 0.00436 2.05872 R18 2.03840 0.00073 0.00000 0.00377 0.00377 2.04217 R19 2.03440 -0.00112 0.00000 0.00271 0.00271 2.03712 R20 2.04345 -0.00065 0.00000 0.00603 0.00603 2.04947 A1 2.27354 0.00002 0.00000 -0.00571 -0.00564 2.26790 A2 1.78026 -0.00147 0.00000 -0.01994 -0.01968 1.76059 A3 1.80892 -0.00214 0.00000 -0.03865 -0.03867 1.77025 A4 1.98302 -0.00021 0.00000 0.01295 0.01236 1.99538 A5 2.08607 0.00139 0.00000 0.03212 0.03191 2.11798 A6 1.25002 0.00414 0.00000 0.03846 0.03756 1.28758 A7 2.04705 -0.00062 0.00000 -0.00109 -0.00109 2.04596 A8 2.21535 -0.00048 0.00000 -0.01421 -0.01515 2.20019 A9 2.01563 0.00100 0.00000 0.01365 0.01447 2.03010 A10 2.06481 -0.00122 0.00000 -0.00849 -0.00824 2.05657 A11 2.18133 0.00103 0.00000 0.00350 0.00258 2.18391 A12 2.03254 0.00009 0.00000 0.00294 0.00332 2.03586 A13 2.04419 -0.00034 0.00000 -0.00427 -0.00420 2.03999 A14 2.13220 -0.00020 0.00000 0.00296 0.00280 2.13500 A15 2.10576 0.00054 0.00000 0.00127 0.00136 2.10713 A16 2.11917 -0.00006 0.00000 0.00221 0.00223 2.12140 A17 2.08785 0.00118 0.00000 0.00305 0.00300 2.09085 A18 2.07615 -0.00112 0.00000 -0.00524 -0.00522 2.07093 A19 2.07456 -0.00110 0.00000 -0.00482 -0.00483 2.06973 A20 2.09254 0.00116 0.00000 0.00222 0.00225 2.09479 A21 2.11605 -0.00006 0.00000 0.00260 0.00259 2.11864 A22 2.13836 -0.00036 0.00000 0.00046 0.00030 2.13866 A23 2.04432 -0.00017 0.00000 -0.00335 -0.00327 2.04105 A24 2.09929 0.00051 0.00000 0.00259 0.00265 2.10193 A25 1.98817 -0.00413 0.00000 -0.06052 -0.06062 1.92756 A26 1.70931 0.00380 0.00000 0.05095 0.05245 1.76176 A27 1.43428 0.00050 0.00000 -0.00811 -0.00883 1.42546 A28 2.00888 0.00055 0.00000 0.01151 0.01216 2.02105 A29 2.14336 0.00046 0.00000 0.01423 0.01348 2.15684 A30 2.02723 -0.00109 0.00000 -0.01749 -0.01750 2.00973 A31 1.73636 -0.00180 0.00000 0.00463 0.00336 1.73972 A32 1.24696 -0.00281 0.00000 -0.04412 -0.04251 1.20446 A33 1.79505 0.00589 0.00000 0.09355 0.09339 1.88844 A34 2.16589 0.00096 0.00000 0.01976 0.01927 2.18516 A35 2.06805 -0.00045 0.00000 -0.01168 -0.01364 2.05441 A36 2.04697 -0.00058 0.00000 -0.01172 -0.01058 2.03639 D1 -1.99967 -0.00155 0.00000 -0.03505 -0.03543 -2.03510 D2 2.15371 -0.00270 0.00000 -0.05299 -0.05291 2.10079 D3 0.13838 -0.00132 0.00000 -0.03018 -0.02990 0.10847 D4 1.76149 0.00017 0.00000 -0.01840 -0.01867 1.74281 D5 -0.36832 -0.00098 0.00000 -0.03634 -0.03616 -0.40448 D6 -2.38365 0.00040 0.00000 -0.01353 -0.01315 -2.39680 D7 -0.24435 -0.00276 0.00000 -0.06433 -0.06512 -0.30947 D8 -2.37415 -0.00390 0.00000 -0.08227 -0.08261 -2.45676 D9 1.89370 -0.00252 0.00000 -0.05946 -0.05960 1.83410 D10 1.94674 0.00259 0.00000 0.05737 0.05722 2.00396 D11 -0.19858 0.00100 0.00000 0.03707 0.03628 -0.16230 D12 -2.20212 0.00345 0.00000 0.07846 0.07919 -2.12293 D13 -1.64177 0.00116 0.00000 0.03122 0.03095 -1.61082 D14 2.49609 -0.00043 0.00000 0.01091 0.01001 2.50610 D15 0.49254 0.00202 0.00000 0.05231 0.05292 0.54547 D16 0.23061 0.00271 0.00000 0.05958 0.06046 0.29106 D17 -1.91472 0.00112 0.00000 0.03927 0.03952 -1.87519 D18 2.36492 0.00356 0.00000 0.08067 0.08243 2.44735 D19 -0.00715 -0.00047 0.00000 -0.00868 -0.00916 -0.01631 D20 3.02875 -0.00166 0.00000 -0.03255 -0.03347 2.99528 D21 -3.03426 0.00051 0.00000 0.00860 0.00782 -3.02644 D22 0.00164 -0.00068 0.00000 -0.01527 -0.01649 -0.01486 D23 0.06925 0.00077 0.00000 0.01367 0.01408 0.08334 D24 -3.12526 0.00033 0.00000 0.00727 0.00746 -3.11781 D25 3.10952 -0.00018 0.00000 -0.00337 -0.00308 3.10644 D26 -0.08500 -0.00062 0.00000 -0.00977 -0.00970 -0.09470 D27 0.26925 0.00299 0.00000 0.06858 0.06679 0.33604 D28 2.22391 0.00543 0.00000 0.10060 0.10005 2.32396 D29 -1.41048 0.00498 0.00000 0.11393 0.11378 -1.29670 D30 -2.75964 0.00405 0.00000 0.08640 0.08449 -2.67515 D31 -0.80498 0.00649 0.00000 0.11841 0.11775 -0.68723 D32 1.84382 0.00604 0.00000 0.13174 0.13148 1.97530 D33 3.13126 -0.00003 0.00000 -0.00023 -0.00022 3.13104 D34 -0.05893 -0.00009 0.00000 -0.00128 -0.00103 -0.05996 D35 0.08637 0.00099 0.00000 0.02150 0.02199 0.10836 D36 -3.10383 0.00093 0.00000 0.02046 0.02118 -3.08264 D37 -0.20401 -0.00190 0.00000 -0.04847 -0.04917 -0.25318 D38 1.08667 -0.00650 0.00000 -0.09913 -0.09941 0.98727 D39 -2.12941 -0.00765 0.00000 -0.15920 -0.15849 -2.28790 D40 2.83365 -0.00314 0.00000 -0.07257 -0.07386 2.75979 D41 -2.15885 -0.00774 0.00000 -0.12324 -0.12409 -2.28295 D42 0.90825 -0.00889 0.00000 -0.18330 -0.18318 0.72507 D43 -3.07097 0.00031 0.00000 0.00375 0.00364 -3.06733 D44 0.06463 0.00048 0.00000 0.00734 0.00744 0.07206 D45 0.02034 0.00021 0.00000 0.00252 0.00266 0.02300 D46 -3.12725 0.00039 0.00000 0.00611 0.00645 -3.12080 D47 -3.13468 -0.00012 0.00000 -0.00344 -0.00357 -3.13825 D48 -0.00198 -0.00012 0.00000 -0.00229 -0.00249 -0.00446 D49 0.00106 0.00005 0.00000 0.00009 0.00014 0.00120 D50 3.13376 0.00005 0.00000 0.00124 0.00123 3.13499 D51 -0.06606 -0.00055 0.00000 -0.00846 -0.00855 -0.07461 D52 3.13008 -0.00008 0.00000 -0.00169 -0.00153 3.12855 D53 3.06643 -0.00056 0.00000 -0.00731 -0.00748 3.05896 D54 -0.02062 -0.00008 0.00000 -0.00054 -0.00045 -0.02107 Item Value Threshold Converged? Maximum Force 0.013650 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.244138 0.001800 NO RMS Displacement 0.070631 0.001200 NO Predicted change in Energy=-1.643893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.215306 -0.145226 0.327267 2 8 0 2.951805 -0.152516 -0.892626 3 8 0 2.657609 -0.351922 1.659885 4 6 0 -0.801405 -0.645025 -0.200984 5 6 0 -0.864549 0.799574 -0.197757 6 6 0 -2.162649 1.424168 0.033497 7 1 0 -2.190697 2.514787 0.042816 8 6 0 -3.302165 0.699701 0.173858 9 1 0 -4.273749 1.180388 0.277835 10 6 0 -3.238818 -0.738067 0.184408 11 1 0 -4.165628 -1.299889 0.295013 12 6 0 -2.041838 -1.366903 0.048942 13 1 0 -1.984571 -2.456582 0.068191 14 6 0 0.355261 -1.413783 -0.274561 15 1 0 0.425215 -2.234498 0.438448 16 1 0 0.931414 -1.541553 -1.179864 17 6 0 0.226066 1.641531 -0.251228 18 1 0 0.977528 1.636694 -1.024116 19 1 0 0.275578 2.449116 0.470969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425000 0.000000 3 O 1.419235 2.577136 0.000000 4 C 3.103126 3.848055 3.938721 0.000000 5 C 3.264017 3.994231 4.145163 1.445982 0.000000 6 C 4.660020 5.431508 5.388370 2.487876 1.458992 7 H 5.154555 5.868124 5.859949 3.460344 2.181398 8 C 5.583898 6.401234 6.231620 2.864016 2.467800 9 H 6.623256 7.440110 7.231996 3.952033 3.463213 10 C 5.488108 6.310839 6.090484 2.469446 2.854390 11 H 6.484643 7.306490 7.022683 3.463069 3.943055 12 C 4.437706 5.224726 5.070516 1.456792 2.478002 13 H 4.800880 5.531700 5.339749 2.180385 3.453655 14 C 2.330493 2.952091 3.189112 1.390784 2.528396 15 H 2.753515 3.534129 3.165373 2.107106 3.357655 16 H 2.422715 2.468584 3.529752 2.182804 3.109806 17 C 2.735733 3.325606 3.679486 2.507301 1.378837 18 H 2.556084 2.667646 3.739135 3.008055 2.185610 19 H 3.242500 3.973673 3.864377 3.344416 2.113782 6 7 8 9 10 6 C 0.000000 7 H 1.091019 0.000000 8 C 1.357589 2.132386 0.000000 9 H 2.139129 2.484947 1.088966 0.000000 10 C 2.419954 3.420478 1.439202 2.181807 0.000000 11 H 3.391283 4.302989 2.181424 2.482693 1.089428 12 C 2.793727 3.884548 2.423815 3.394482 1.358877 13 H 3.884989 4.975705 3.421892 4.302539 2.130712 14 C 3.806407 4.692152 4.247900 5.335035 3.685736 15 H 4.499652 5.436472 4.751094 5.810982 3.965978 16 H 4.454320 5.262738 4.977847 6.052071 4.460679 17 C 2.415424 2.586461 3.676432 4.554217 4.225836 18 H 3.320305 3.456449 4.541901 5.429475 4.987745 19 H 2.680830 2.504025 3.993616 4.726875 4.753024 11 12 13 14 15 11 H 0.000000 12 C 2.139047 0.000000 13 H 2.479192 1.091353 0.000000 14 C 4.558050 2.419284 2.584517 0.000000 15 H 4.687206 2.644010 2.448159 1.089426 0.000000 16 H 5.311637 3.221908 3.301195 1.080672 1.831760 17 C 5.313879 3.779440 4.667278 3.058133 3.941944 18 H 6.067592 4.391995 5.169341 3.202258 4.174958 19 H 5.814663 4.484476 5.416307 3.934990 4.686117 16 17 18 19 16 H 0.000000 17 C 3.389971 0.000000 18 H 3.182395 1.077996 0.000000 19 H 4.368158 1.084534 1.840663 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 16 0 2.232217 0.015352 0.159235 2 8 0 2.923781 0.119952 -1.082306 3 8 0 2.733046 -0.239114 1.462556 4 6 0 -0.767944 -0.631634 -0.298843 5 6 0 -0.913454 0.804250 -0.209811 6 6 0 -2.236040 1.337044 0.099310 7 1 0 -2.326070 2.421858 0.172756 8 6 0 -3.326496 0.539726 0.234366 9 1 0 -4.319637 0.955529 0.397542 10 6 0 -3.180681 -0.890110 0.159470 11 1 0 -4.069284 -1.511075 0.267357 12 6 0 -1.955313 -1.438474 -0.051036 13 1 0 -1.835161 -2.522224 -0.096872 14 6 0 0.427423 -1.325306 -0.454401 15 1 0 0.569686 -2.179081 0.207172 16 1 0 0.977158 -1.367884 -1.383825 17 6 0 0.124604 1.710909 -0.249769 18 1 0 0.846960 1.793810 -1.045636 19 1 0 0.153669 2.478302 0.516049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549674 0.5589604 0.5044983 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 328.6276969191 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002522 0.002354 0.004555 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.450316138215E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0013 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 16 -0.016793237 0.003842317 0.000314839 2 8 0.002199336 0.000921449 0.001008273 3 8 -0.000681364 -0.000702687 -0.000032797 4 6 0.002539368 -0.003192917 -0.004727452 5 6 0.004551066 0.005232796 -0.004822897 6 6 -0.003811441 -0.000637525 0.007834980 7 1 0.000112894 -0.000011811 -0.000342923 8 6 0.001783774 0.003138204 0.000109606 9 1 -0.000172116 -0.000324318 -0.000074776 10 6 0.001898442 -0.003017506 -0.000264686 11 1 -0.000168414 0.000319092 -0.000091565 12 6 -0.003126197 0.000311121 0.008195281 13 1 0.000208897 0.000044631 -0.000006228 14 6 0.002521202 0.003072204 0.001853968 15 1 -0.001054798 -0.006567570 -0.007084859 16 1 0.003436392 0.005571464 0.000425990 17 6 0.004856769 -0.010803471 0.002540117 18 1 0.003006832 -0.004781291 0.004365930 19 1 -0.001307405 0.007585817 -0.009200801 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793237 RMS 0.004378667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010512430 RMS 0.002500884 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 --- -0.06873 0.00067 0.00426 0.00827 0.01056 Eigenvalues --- 0.01113 0.01235 0.01315 0.01745 0.02196 Eigenvalues --- 0.02204 0.02645 0.02704 0.02790 0.02957 Eigenvalues --- 0.03389 0.03493 0.03569 0.04167 0.04420 Eigenvalues --- 0.04863 0.05035 0.05138 0.06186 0.08718 Eigenvalues --- 0.10465 0.10907 0.11193 0.11264 0.12381 Eigenvalues --- 0.15015 0.15302 0.16288 0.23152 0.25712 Eigenvalues --- 0.25775 0.26197 0.26492 0.27080 0.27145 Eigenvalues --- 0.27774 0.28125 0.39266 0.39512 0.47162 Eigenvalues --- 0.50001 0.51256 0.52416 0.53549 0.54251 Eigenvalues --- 0.68448 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 D32 1 -0.60032 -0.57457 0.22580 0.20585 -0.17754 A6 D29 A32 A27 D15 1 0.16581 -0.15736 0.15276 0.11656 -0.08808 RFO step: Lambda0=9.546040035D-05 Lambda=-2.20207133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.08971980 RMS(Int)= 0.00580736 Iteration 2 RMS(Cart)= 0.00724615 RMS(Int)= 0.00089005 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00088990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69286 0.00027 0.00000 0.00506 0.00506 2.69792 R2 2.68197 -0.00014 0.00000 0.00140 0.00140 2.68337 R3 4.40399 -0.00615 0.00000 -0.04180 -0.04185 4.36214 R4 5.16979 -0.01051 0.00000 -0.23209 -0.23129 4.93849 R5 2.73251 0.00366 0.00000 0.01074 0.00976 2.74227 R6 2.75294 0.00251 0.00000 0.02301 0.02289 2.77583 R7 2.62820 -0.00110 0.00000 -0.01784 -0.01815 2.61005 R8 2.75710 0.00305 0.00000 0.02704 0.02684 2.78394 R9 2.60562 -0.00258 0.00000 -0.01949 -0.01992 2.58571 R10 2.06173 -0.00002 0.00000 0.00019 0.00019 2.06191 R11 2.56547 -0.00176 0.00000 -0.01903 -0.01893 2.54655 R12 2.05785 0.00000 0.00000 0.00046 0.00046 2.05831 R13 2.71970 0.00210 0.00000 0.02255 0.02289 2.74258 R14 2.05872 -0.00003 0.00000 0.00008 0.00008 2.05880 R15 2.56790 -0.00180 0.00000 -0.01883 -0.01860 2.54930 R16 2.06236 -0.00003 0.00000 0.00002 0.00002 2.06238 R17 2.05872 0.00024 0.00000 0.00291 0.00291 2.06163 R18 2.04217 0.00082 0.00000 0.00538 0.00538 2.04755 R19 2.03712 -0.00101 0.00000 -0.00189 -0.00189 2.03523 R20 2.04947 -0.00054 0.00000 0.00393 0.00393 2.05341 A1 2.26790 -0.00026 0.00000 -0.01309 -0.01302 2.25488 A2 1.76059 -0.00117 0.00000 -0.01733 -0.01655 1.74404 A3 1.77025 -0.00210 0.00000 -0.04965 -0.04964 1.72060 A4 1.99538 0.00025 0.00000 0.01993 0.01896 2.01434 A5 2.11798 0.00139 0.00000 0.04115 0.04070 2.15868 A6 1.28758 0.00343 0.00000 0.04358 0.04130 1.32888 A7 2.04596 -0.00032 0.00000 0.00097 0.00112 2.04709 A8 2.20019 -0.00012 0.00000 -0.00752 -0.00992 2.19028 A9 2.03010 0.00035 0.00000 0.00516 0.00733 2.03743 A10 2.05657 -0.00100 0.00000 -0.00868 -0.00808 2.04849 A11 2.18391 0.00064 0.00000 0.00565 0.00326 2.18717 A12 2.03586 0.00026 0.00000 0.00100 0.00256 2.03842 A13 2.03999 -0.00024 0.00000 -0.00851 -0.00828 2.03171 A14 2.13500 0.00010 0.00000 0.00271 0.00223 2.13722 A15 2.10713 0.00013 0.00000 0.00588 0.00615 2.11328 A16 2.12140 0.00005 0.00000 0.00736 0.00738 2.12878 A17 2.09085 0.00065 0.00000 0.00345 0.00342 2.09426 A18 2.07093 -0.00070 0.00000 -0.01080 -0.01079 2.06014 A19 2.06973 -0.00064 0.00000 -0.00993 -0.00999 2.05974 A20 2.09479 0.00056 0.00000 0.00176 0.00187 2.09666 A21 2.11864 0.00008 0.00000 0.00819 0.00813 2.12677 A22 2.13866 -0.00002 0.00000 -0.00039 -0.00080 2.13786 A23 2.04105 -0.00022 0.00000 -0.00742 -0.00721 2.03384 A24 2.10193 0.00023 0.00000 0.00775 0.00794 2.10987 A25 1.92756 -0.00380 0.00000 -0.07741 -0.07848 1.84907 A26 1.76176 0.00313 0.00000 0.06417 0.06664 1.82840 A27 1.42546 0.00039 0.00000 0.00048 0.00002 1.42548 A28 2.02105 0.00064 0.00000 0.01342 0.01469 2.03574 A29 2.15684 0.00070 0.00000 0.01746 0.01669 2.17353 A30 2.00973 -0.00117 0.00000 -0.02419 -0.02455 1.98518 A31 1.73972 -0.00197 0.00000 -0.02132 -0.02364 1.71608 A32 1.20446 -0.00101 0.00000 -0.00973 -0.00725 1.19721 A33 1.88844 0.00398 0.00000 0.07969 0.08005 1.96849 A34 2.18516 0.00093 0.00000 0.02879 0.02817 2.21333 A35 2.05441 0.00017 0.00000 -0.00164 -0.00168 2.05273 A36 2.03639 -0.00120 0.00000 -0.03269 -0.03278 2.00360 D1 -2.03510 -0.00178 0.00000 -0.05926 -0.05973 -2.09483 D2 2.10079 -0.00251 0.00000 -0.07491 -0.07459 2.02620 D3 0.10847 -0.00114 0.00000 -0.04555 -0.04529 0.06319 D4 1.74281 -0.00043 0.00000 -0.04134 -0.04169 1.70112 D5 -0.40448 -0.00117 0.00000 -0.05699 -0.05656 -0.46104 D6 -2.39680 0.00020 0.00000 -0.02763 -0.02725 -2.42405 D7 -0.30947 -0.00317 0.00000 -0.10042 -0.10144 -0.41091 D8 -2.45676 -0.00390 0.00000 -0.11607 -0.11631 -2.57307 D9 1.83410 -0.00254 0.00000 -0.08671 -0.08700 1.74710 D10 2.00396 0.00308 0.00000 0.09838 0.09853 2.10249 D11 -0.16230 0.00134 0.00000 0.05956 0.05906 -0.10324 D12 -2.12293 0.00396 0.00000 0.11938 0.11899 -2.00394 D13 -1.61082 0.00118 0.00000 0.05331 0.05342 -1.55740 D14 2.50610 -0.00056 0.00000 0.01449 0.01395 2.52006 D15 0.54547 0.00206 0.00000 0.07430 0.07388 0.61935 D16 0.29106 0.00320 0.00000 0.09640 0.09783 0.38889 D17 -1.87519 0.00146 0.00000 0.05758 0.05836 -1.81683 D18 2.44735 0.00407 0.00000 0.11739 0.11829 2.56565 D19 -0.01631 -0.00033 0.00000 -0.00969 -0.01036 -0.02666 D20 2.99528 -0.00124 0.00000 -0.02882 -0.03007 2.96520 D21 -3.02644 0.00044 0.00000 0.00301 0.00208 -3.02436 D22 -0.01486 -0.00047 0.00000 -0.01612 -0.01763 -0.03249 D23 0.08334 0.00045 0.00000 0.00749 0.00813 0.09146 D24 -3.11781 0.00029 0.00000 0.00671 0.00702 -3.11079 D25 3.10644 -0.00027 0.00000 -0.00490 -0.00449 3.10195 D26 -0.09470 -0.00043 0.00000 -0.00568 -0.00560 -0.10030 D27 0.33604 0.00316 0.00000 0.10353 0.10076 0.43680 D28 2.32396 0.00490 0.00000 0.13984 0.13894 2.46290 D29 -1.29670 0.00499 0.00000 0.14896 0.14892 -1.14778 D30 -2.67515 0.00396 0.00000 0.11639 0.11354 -2.56161 D31 -0.68723 0.00570 0.00000 0.15270 0.15172 -0.53551 D32 1.97530 0.00579 0.00000 0.16183 0.16170 2.13700 D33 3.13104 0.00005 0.00000 0.00476 0.00473 3.13578 D34 -0.05996 0.00004 0.00000 0.00689 0.00720 -0.05277 D35 0.10836 0.00084 0.00000 0.02181 0.02261 0.13097 D36 -3.08264 0.00083 0.00000 0.02395 0.02507 -3.05757 D37 -0.25318 -0.00244 0.00000 -0.08018 -0.08063 -0.33381 D38 0.98727 -0.00509 0.00000 -0.10853 -0.10914 0.87813 D39 -2.28790 -0.00604 0.00000 -0.16209 -0.16154 -2.44943 D40 2.75979 -0.00343 0.00000 -0.09976 -0.10096 2.65883 D41 -2.28295 -0.00608 0.00000 -0.12811 -0.12947 -2.41242 D42 0.72507 -0.00702 0.00000 -0.18167 -0.18187 0.54321 D43 -3.06733 0.00011 0.00000 -0.00351 -0.00366 -3.07099 D44 0.07206 0.00021 0.00000 -0.00072 -0.00057 0.07150 D45 0.02300 0.00009 0.00000 -0.00170 -0.00149 0.02151 D46 -3.12080 0.00020 0.00000 0.00109 0.00160 -3.11920 D47 -3.13825 -0.00012 0.00000 -0.00393 -0.00409 3.14084 D48 -0.00446 -0.00006 0.00000 -0.00166 -0.00194 -0.00640 D49 0.00120 -0.00001 0.00000 -0.00119 -0.00110 0.00010 D50 3.13499 0.00004 0.00000 0.00108 0.00106 3.13605 D51 -0.07461 -0.00030 0.00000 -0.00182 -0.00194 -0.07655 D52 3.12855 -0.00012 0.00000 -0.00050 -0.00026 3.12829 D53 3.05896 -0.00025 0.00000 0.00043 0.00022 3.05917 D54 -0.02107 -0.00006 0.00000 0.00175 0.00189 -0.01918 Item Value Threshold Converged? Maximum Force 0.010512 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.372038 0.001800 NO RMS Displacement 0.092028 0.001200 NO Predicted change in Energy=-1.477316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.082024 -0.110792 0.415232 2 8 0 2.898942 -0.061924 -0.754606 3 8 0 2.460735 -0.333393 1.765550 4 6 0 -0.788376 -0.666166 -0.248151 5 6 0 -0.833884 0.784257 -0.243207 6 6 0 -2.132767 1.420162 0.037574 7 1 0 -2.147897 2.511161 0.042949 8 6 0 -3.261296 0.707812 0.224483 9 1 0 -4.228850 1.187170 0.367428 10 6 0 -3.209480 -0.742486 0.240573 11 1 0 -4.140930 -1.286129 0.394838 12 6 0 -2.034241 -1.380117 0.061321 13 1 0 -1.979026 -2.469859 0.083406 14 6 0 0.355422 -1.432228 -0.360081 15 1 0 0.400959 -2.335347 0.250255 16 1 0 0.987292 -1.467743 -1.239565 17 6 0 0.254922 1.610031 -0.312776 18 1 0 1.057025 1.561390 -1.029842 19 1 0 0.249139 2.504197 0.304611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427677 0.000000 3 O 1.419976 2.572335 0.000000 4 C 2.997952 3.770666 3.836985 0.000000 5 C 3.120445 3.861546 4.017307 1.451145 0.000000 6 C 4.500102 5.304924 5.211633 2.498357 1.473198 7 H 4.990538 5.720790 5.683162 3.468205 2.188770 8 C 5.409027 6.284874 6.016696 2.868193 2.473238 9 H 6.443145 7.322882 7.001243 3.956090 3.472896 10 C 5.331938 6.226264 5.885937 2.471117 2.865038 11 H 6.333009 7.237382 6.809445 3.469497 3.953499 12 C 4.322046 5.171041 4.919841 1.468904 2.493613 13 H 4.708230 5.504088 5.206301 2.186524 3.465155 14 C 2.308346 2.915970 3.187176 1.381178 2.518117 15 H 2.793178 3.523935 3.247556 2.109287 3.391205 16 H 2.403769 2.421966 3.533907 2.185961 3.062828 17 C 2.613337 3.159349 3.600271 2.504739 1.368299 18 H 2.436197 2.470539 3.657161 2.996424 2.190495 19 H 3.195289 3.837756 3.882965 3.381299 2.105050 6 7 8 9 10 6 C 0.000000 7 H 1.091117 0.000000 8 C 1.347574 2.127130 0.000000 9 H 2.134631 2.487691 1.089210 0.000000 10 C 2.424370 3.428154 1.451313 2.186042 0.000000 11 H 3.388859 4.302955 2.185996 2.475013 1.089470 12 C 2.802113 3.892981 2.427289 3.391308 1.349033 13 H 3.893328 4.984047 3.429536 4.303050 2.126626 14 C 3.805961 4.688215 4.242892 5.329734 3.680361 15 H 4.535289 5.479807 4.761680 5.818675 3.946209 16 H 4.439127 5.225508 4.992692 6.069524 4.508847 17 C 2.420713 2.590775 3.669664 4.554744 4.224052 18 H 3.366615 3.510622 4.577098 5.480226 5.012471 19 H 2.630573 2.411284 3.944182 4.668071 4.744164 11 12 13 14 15 11 H 0.000000 12 C 2.134996 0.000000 13 H 2.484359 1.091364 0.000000 14 C 4.561626 2.427094 2.592875 0.000000 15 H 4.663745 2.622662 2.389614 1.090966 0.000000 16 H 5.385436 3.290842 3.399048 1.083519 1.821012 17 C 5.311495 3.784336 4.668296 3.044286 3.988024 18 H 6.095639 4.404433 5.167969 3.146836 4.153750 19 H 5.800639 4.512306 5.454803 3.993564 4.842230 16 17 18 19 16 H 0.000000 17 C 3.296664 0.000000 18 H 3.037185 1.076995 0.000000 19 H 4.325003 1.086615 1.822726 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 16 0 2.134415 0.004530 0.204198 2 8 0 2.895451 0.172369 -0.992012 3 8 0 2.582479 -0.291175 1.518782 4 6 0 -0.734625 -0.641867 -0.377607 5 6 0 -0.845350 0.800961 -0.268949 6 6 0 -2.157862 1.352946 0.109120 7 1 0 -2.222013 2.439040 0.191715 8 6 0 -3.243624 0.575992 0.291925 9 1 0 -4.224530 0.997334 0.507959 10 6 0 -3.125673 -0.867844 0.203981 11 1 0 -4.023826 -1.464964 0.357969 12 6 0 -1.931963 -1.434429 -0.067919 13 1 0 -1.826642 -2.519213 -0.124710 14 6 0 0.436504 -1.342541 -0.590130 15 1 0 0.549898 -2.281950 -0.047119 16 1 0 1.029591 -1.287509 -1.495245 17 6 0 0.200863 1.681027 -0.325201 18 1 0 0.971657 1.720097 -1.076380 19 1 0 0.182153 2.529674 0.353165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045885 0.5872805 0.5294349 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 330.6099205882 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006532 0.004427 0.004006 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310750810066E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0009 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 16 -0.012042526 0.001600653 0.001130195 2 8 0.003128990 0.000942890 0.001381042 3 8 -0.000992418 -0.000320867 0.000209010 4 6 -0.004558244 -0.001679180 -0.001284859 5 6 -0.005923184 0.000955956 -0.001374606 6 6 0.007535796 0.000796774 0.003515294 7 1 0.000156355 -0.000072177 -0.000317572 8 6 -0.004104367 -0.005824593 0.001085083 9 1 -0.000092391 -0.000276116 0.000089158 10 6 -0.004402150 0.005291772 0.000531882 11 1 -0.000080902 0.000283694 0.000152562 12 6 0.007450174 -0.000279046 0.003847017 13 1 0.000253388 0.000090162 0.000103803 14 6 0.003547513 0.000623094 0.000925564 15 1 -0.000047659 -0.004065403 -0.006490561 16 1 0.001799876 0.004449177 0.000317147 17 6 0.006520384 -0.004965435 0.003198755 18 1 0.001225118 -0.002730736 0.000635245 19 1 0.000626246 0.005179384 -0.007654159 ------------------------------------------------------------------- Cartesian Forces: Max 0.012042526 RMS 0.003588725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006382692 RMS 0.002060924 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 --- -0.06838 0.00020 0.00425 0.00740 0.01072 Eigenvalues --- 0.01124 0.01241 0.01495 0.01744 0.02201 Eigenvalues --- 0.02240 0.02645 0.02708 0.02791 0.02962 Eigenvalues --- 0.03389 0.03501 0.03568 0.04182 0.04418 Eigenvalues --- 0.04875 0.05052 0.05152 0.06209 0.08778 Eigenvalues --- 0.10410 0.10907 0.11125 0.11269 0.12098 Eigenvalues --- 0.15009 0.15294 0.16240 0.23417 0.25712 Eigenvalues --- 0.25775 0.26193 0.26504 0.27076 0.27130 Eigenvalues --- 0.27777 0.28125 0.39063 0.39506 0.47113 Eigenvalues --- 0.50002 0.51256 0.52333 0.53546 0.54247 Eigenvalues --- 0.68411 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 0.61602 0.57349 -0.21875 -0.20175 -0.17649 D32 D29 A32 A27 D15 1 0.16848 0.15106 -0.14707 -0.11128 0.08721 RFO step: Lambda0=2.010137625D-04 Lambda=-1.69191820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.13204434 RMS(Int)= 0.00846356 Iteration 2 RMS(Cart)= 0.01095321 RMS(Int)= 0.00208573 Iteration 3 RMS(Cart)= 0.00004942 RMS(Int)= 0.00208545 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00208545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69792 0.00069 0.00000 0.00766 0.00766 2.70557 R2 2.68337 -0.00002 0.00000 0.00243 0.00243 2.68579 R3 4.36214 -0.00368 0.00000 0.03185 0.03119 4.39333 R4 4.93849 -0.00638 0.00000 -0.21453 -0.21279 4.72570 R5 2.74227 0.00076 0.00000 0.02650 0.02476 2.76702 R6 2.77583 -0.00278 0.00000 -0.01786 -0.01811 2.75771 R7 2.61005 0.00160 0.00000 -0.00772 -0.00771 2.60233 R8 2.78394 -0.00287 0.00000 -0.01631 -0.01680 2.76714 R9 2.58571 0.00331 0.00000 0.00570 0.00470 2.59041 R10 2.06191 -0.00008 0.00000 -0.00073 -0.00073 2.06118 R11 2.54655 0.00516 0.00000 0.02864 0.02887 2.57541 R12 2.05831 -0.00003 0.00000 -0.00054 -0.00054 2.05777 R13 2.74258 -0.00359 0.00000 -0.01680 -0.01602 2.72656 R14 2.05880 -0.00005 0.00000 -0.00093 -0.00093 2.05787 R15 2.54930 0.00478 0.00000 0.02746 0.02801 2.57732 R16 2.06238 -0.00008 0.00000 -0.00077 -0.00077 2.06161 R17 2.06163 -0.00027 0.00000 -0.00142 -0.00142 2.06021 R18 2.04755 0.00065 0.00000 0.00362 0.00362 2.05118 R19 2.03523 0.00061 0.00000 0.00388 0.00388 2.03910 R20 2.05341 -0.00009 0.00000 0.00450 0.00450 2.05791 A1 2.25488 -0.00068 0.00000 -0.02995 -0.03080 2.22408 A2 1.74404 -0.00055 0.00000 0.00111 0.00191 1.74595 A3 1.72060 -0.00158 0.00000 -0.04098 -0.04114 1.67947 A4 2.01434 0.00040 0.00000 0.02942 0.03072 2.04506 A5 2.15868 0.00113 0.00000 0.03878 0.04006 2.19874 A6 1.32888 0.00262 0.00000 0.02723 0.01974 1.34862 A7 2.04709 0.00048 0.00000 0.00435 0.00442 2.05150 A8 2.19028 -0.00025 0.00000 -0.02003 -0.02484 2.16544 A9 2.03743 -0.00031 0.00000 0.01443 0.01905 2.05648 A10 2.04849 0.00014 0.00000 -0.00380 -0.00232 2.04617 A11 2.18717 0.00005 0.00000 -0.00552 -0.01120 2.17597 A12 2.03842 -0.00027 0.00000 0.00807 0.01198 2.05041 A13 2.03171 -0.00027 0.00000 0.00790 0.00845 2.04016 A14 2.13722 0.00009 0.00000 0.00116 -0.00003 2.13720 A15 2.11328 0.00019 0.00000 -0.00868 -0.00806 2.10522 A16 2.12878 0.00047 0.00000 -0.00656 -0.00654 2.12224 A17 2.09426 -0.00033 0.00000 0.00133 0.00130 2.09556 A18 2.06014 -0.00014 0.00000 0.00522 0.00523 2.06538 A19 2.05974 -0.00008 0.00000 0.00600 0.00583 2.06557 A20 2.09666 -0.00044 0.00000 -0.00081 -0.00050 2.09616 A21 2.12677 0.00053 0.00000 -0.00516 -0.00532 2.12145 A22 2.13786 0.00006 0.00000 -0.00123 -0.00208 2.13578 A23 2.03384 -0.00027 0.00000 0.00793 0.00833 2.04217 A24 2.10987 0.00022 0.00000 -0.00614 -0.00577 2.10410 A25 1.84907 -0.00280 0.00000 -0.09840 -0.10284 1.74623 A26 1.82840 0.00197 0.00000 0.04634 0.05229 1.88069 A27 1.42548 0.00098 0.00000 0.02878 0.02802 1.45350 A28 2.03574 0.00031 0.00000 0.01872 0.01958 2.05532 A29 2.17353 0.00058 0.00000 0.02070 0.02121 2.19474 A30 1.98518 -0.00086 0.00000 -0.02616 -0.02730 1.95788 A31 1.71608 -0.00222 0.00000 -0.03198 -0.03894 1.67715 A32 1.19721 0.00139 0.00000 0.07037 0.07366 1.27087 A33 1.96849 0.00237 0.00000 0.04778 0.05023 2.01872 A34 2.21333 0.00056 0.00000 0.03799 0.03748 2.25082 A35 2.05273 0.00040 0.00000 -0.00037 0.00141 2.05415 A36 2.00360 -0.00117 0.00000 -0.05086 -0.05433 1.94928 D1 -2.09483 -0.00236 0.00000 -0.12750 -0.12749 -2.22232 D2 2.02620 -0.00232 0.00000 -0.12322 -0.12265 1.90355 D3 0.06319 -0.00155 0.00000 -0.10031 -0.10018 -0.03700 D4 1.70112 -0.00118 0.00000 -0.11244 -0.11320 1.58792 D5 -0.46104 -0.00115 0.00000 -0.10816 -0.10837 -0.56940 D6 -2.42405 -0.00038 0.00000 -0.08525 -0.08589 -2.50995 D7 -0.41091 -0.00349 0.00000 -0.16636 -0.16761 -0.57852 D8 -2.57307 -0.00346 0.00000 -0.16208 -0.16277 -2.73584 D9 1.74710 -0.00269 0.00000 -0.13917 -0.14030 1.60680 D10 2.10249 0.00348 0.00000 0.17877 0.17886 2.28135 D11 -0.10324 0.00219 0.00000 0.13318 0.13363 0.03039 D12 -2.00394 0.00371 0.00000 0.18116 0.17921 -1.82473 D13 -1.55740 0.00129 0.00000 0.11298 0.11401 -1.44339 D14 2.52006 0.00000 0.00000 0.06739 0.06878 2.58883 D15 0.61935 0.00151 0.00000 0.11537 0.11436 0.73371 D16 0.38889 0.00338 0.00000 0.16510 0.16597 0.55486 D17 -1.81683 0.00209 0.00000 0.11951 0.12073 -1.69610 D18 2.56565 0.00361 0.00000 0.16749 0.16632 2.73197 D19 -0.02666 -0.00019 0.00000 -0.01001 -0.01142 -0.03808 D20 2.96520 -0.00086 0.00000 -0.01951 -0.02236 2.94285 D21 -3.02436 0.00054 0.00000 -0.00067 -0.00203 -3.02639 D22 -0.03249 -0.00013 0.00000 -0.01017 -0.01297 -0.04546 D23 0.09146 0.00017 0.00000 -0.00221 -0.00081 0.09066 D24 -3.11079 0.00034 0.00000 0.00801 0.00877 -3.10201 D25 3.10195 -0.00050 0.00000 -0.01355 -0.01321 3.08874 D26 -0.10030 -0.00033 0.00000 -0.00334 -0.00363 -0.10393 D27 0.43680 0.00299 0.00000 0.15599 0.14896 0.58576 D28 2.46290 0.00369 0.00000 0.15587 0.15294 2.61584 D29 -1.14778 0.00353 0.00000 0.18204 0.18159 -0.96619 D30 -2.56161 0.00366 0.00000 0.16601 0.15947 -2.40214 D31 -0.53551 0.00436 0.00000 0.16589 0.16345 -0.37206 D32 2.13700 0.00420 0.00000 0.19206 0.19209 2.32909 D33 3.13578 0.00000 0.00000 0.00823 0.00793 -3.13948 D34 -0.05277 0.00011 0.00000 0.01715 0.01758 -0.03518 D35 0.13097 0.00059 0.00000 0.01800 0.01999 0.15095 D36 -3.05757 0.00070 0.00000 0.02691 0.02964 -3.02794 D37 -0.33381 -0.00272 0.00000 -0.14665 -0.14632 -0.48013 D38 0.87813 -0.00269 0.00000 -0.08685 -0.08775 0.79038 D39 -2.44943 -0.00428 0.00000 -0.18282 -0.18140 -2.63083 D40 2.65883 -0.00336 0.00000 -0.15700 -0.15838 2.50045 D41 -2.41242 -0.00333 0.00000 -0.09720 -0.09982 -2.51223 D42 0.54321 -0.00491 0.00000 -0.19318 -0.19346 0.34975 D43 -3.07099 -0.00012 0.00000 -0.01542 -0.01562 -3.08661 D44 0.07150 -0.00004 0.00000 -0.01156 -0.01108 0.06041 D45 0.02151 -0.00001 0.00000 -0.00564 -0.00518 0.01633 D46 -3.11920 0.00007 0.00000 -0.00179 -0.00064 -3.11984 D47 3.14084 -0.00015 0.00000 -0.00709 -0.00761 3.13323 D48 -0.00640 -0.00002 0.00000 -0.00141 -0.00198 -0.00838 D49 0.00010 -0.00007 0.00000 -0.00338 -0.00322 -0.00312 D50 3.13605 0.00006 0.00000 0.00230 0.00242 3.13846 D51 -0.07655 -0.00003 0.00000 0.00842 0.00796 -0.06859 D52 3.12829 -0.00020 0.00000 -0.00272 -0.00243 3.12585 D53 3.05917 0.00010 0.00000 0.01437 0.01382 3.07299 D54 -0.01918 -0.00006 0.00000 0.00323 0.00342 -0.01575 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.602038 0.001800 NO RMS Displacement 0.135068 0.001200 NO Predicted change in Energy=-1.442352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.908826 -0.076300 0.550961 2 8 0 2.886028 0.033644 -0.489633 3 8 0 2.142150 -0.300111 1.934959 4 6 0 -0.788790 -0.696918 -0.318856 5 6 0 -0.814151 0.767052 -0.306147 6 6 0 -2.081177 1.412360 0.043746 7 1 0 -2.094294 2.502994 0.049496 8 6 0 -3.214155 0.703110 0.309617 9 1 0 -4.161190 1.198152 0.518936 10 6 0 -3.177144 -0.739165 0.325279 11 1 0 -4.096928 -1.277628 0.548719 12 6 0 -2.010857 -1.396342 0.064508 13 1 0 -1.971023 -2.486302 0.088764 14 6 0 0.351894 -1.447210 -0.498563 15 1 0 0.396020 -2.426460 -0.021387 16 1 0 1.037212 -1.368525 -1.336608 17 6 0 0.293072 1.567208 -0.419552 18 1 0 1.119763 1.488020 -1.108503 19 1 0 0.264456 2.542415 0.064256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431728 0.000000 3 O 1.421261 2.558005 0.000000 4 C 2.901532 3.750623 3.718542 0.000000 5 C 2.976656 3.776622 3.860196 1.464245 0.000000 6 C 4.288765 5.182516 4.934140 2.500159 1.464309 7 H 4.788444 5.584976 5.418471 3.475552 2.186034 8 C 5.187549 6.188636 5.686668 2.870096 2.478563 9 H 6.202447 7.213637 6.631894 3.958063 3.474087 10 C 5.133947 6.166308 5.574830 2.474050 2.872477 11 H 6.124727 7.180479 6.465547 3.468960 3.960826 12 C 4.164501 5.131415 4.684846 1.459318 2.499953 13 H 4.590748 5.502328 5.010595 2.183054 3.475432 14 C 2.324852 2.935106 3.231545 1.377096 2.509909 15 H 2.852967 3.531502 3.376036 2.117447 3.426970 16 H 2.447954 2.470135 3.614630 2.195715 3.008336 17 C 2.500735 3.013329 3.528412 2.511341 1.370785 18 H 2.413201 2.370211 3.674963 3.006671 2.214405 19 H 3.130256 3.670608 3.886543 3.427737 2.110095 6 7 8 9 10 6 C 0.000000 7 H 1.090729 0.000000 8 C 1.362851 2.135728 0.000000 9 H 2.144328 2.488985 1.088924 0.000000 10 C 2.430938 3.429317 1.442834 2.181524 0.000000 11 H 3.399160 4.307305 2.181692 2.476794 1.088977 12 C 2.809659 3.900258 2.432221 3.400270 1.363857 13 H 3.900478 4.990974 3.430234 4.307793 2.136155 14 C 3.793557 4.678495 4.241902 5.329275 3.692445 15 H 4.569167 5.523243 4.789273 5.847899 3.966691 16 H 4.400347 5.168780 5.007580 6.087221 4.573703 17 C 2.423980 2.606764 3.684969 4.566991 4.232791 18 H 3.402854 3.563888 4.627093 5.533628 5.047721 19 H 2.603735 2.359125 3.942585 4.647592 4.762510 11 12 13 14 15 11 H 0.000000 12 C 2.144818 0.000000 13 H 2.488357 1.090958 0.000000 14 C 4.573573 2.429451 2.611629 0.000000 15 H 4.672410 2.619462 2.370360 1.090218 0.000000 16 H 5.470111 3.354792 3.511494 1.085437 1.805591 17 C 5.320032 3.784843 4.670702 3.016027 4.014788 18 H 6.132622 4.415459 5.175099 3.094709 4.126594 19 H 5.817998 4.548720 5.503268 4.030077 4.971354 16 17 18 19 16 H 0.000000 17 C 3.164375 0.000000 18 H 2.866827 1.079047 0.000000 19 H 4.225521 1.088998 1.794063 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 16 0 2.012807 -0.016354 0.268958 2 8 0 2.923498 0.206760 -0.813035 3 8 0 2.333509 -0.339981 1.615211 4 6 0 -0.712715 -0.655399 -0.493956 5 6 0 -0.778722 0.801459 -0.362728 6 6 0 -2.040695 1.375385 0.108691 7 1 0 -2.084324 2.461202 0.202427 8 6 0 -3.135504 0.610625 0.380530 9 1 0 -4.082198 1.056353 0.681951 10 6 0 -3.056814 -0.826452 0.278615 11 1 0 -3.946221 -1.410710 0.509850 12 6 0 -1.889779 -1.422492 -0.099370 13 1 0 -1.817741 -2.509107 -0.164699 14 6 0 0.436185 -1.351403 -0.797272 15 1 0 0.536056 -2.363006 -0.403242 16 1 0 1.068436 -1.184884 -1.663703 17 6 0 0.296797 1.644020 -0.474104 18 1 0 1.083371 1.646218 -1.212778 19 1 0 0.269134 2.576908 0.087029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1150028 0.6216532 0.5634042 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 332.4664014022 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004668 0.008710 0.006503 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183683953923E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 16 -0.005626690 -0.000141425 -0.002737232 2 8 0.001792853 -0.000149104 0.002301000 3 8 -0.002523934 -0.000013889 0.000786188 4 6 -0.001372212 0.007217495 -0.000575797 5 6 -0.000871166 -0.005750505 -0.001070589 6 6 -0.008272210 -0.005844345 0.004771139 7 1 -0.000052380 -0.000332482 -0.000279673 8 6 0.009055844 0.005333170 -0.001766765 9 1 0.000241772 -0.000061987 -0.000050411 10 6 0.009184289 -0.004955096 -0.001893614 11 1 0.000255531 0.000070137 0.000066547 12 6 -0.009069096 0.005085122 0.004918077 13 1 0.000005854 0.000340699 0.000009688 14 6 0.003994205 0.000979369 0.001360265 15 1 0.000577922 -0.001855609 -0.004578749 16 1 0.000577180 0.004838464 0.001275062 17 6 0.001721209 -0.002779346 0.003382335 18 1 -0.001090579 -0.003891099 -0.001710319 19 1 0.001471607 0.001910432 -0.004207152 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184289 RMS 0.003656042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010892205 RMS 0.002110098 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 --- -0.06785 0.00191 0.00433 0.00651 0.01088 Eigenvalues --- 0.01134 0.01245 0.01514 0.01746 0.02200 Eigenvalues --- 0.02243 0.02645 0.02715 0.02795 0.02962 Eigenvalues --- 0.03385 0.03488 0.03555 0.04191 0.04438 Eigenvalues --- 0.04864 0.05070 0.05169 0.06207 0.08847 Eigenvalues --- 0.10401 0.10891 0.10925 0.11279 0.11769 Eigenvalues --- 0.15006 0.15297 0.16204 0.23705 0.25711 Eigenvalues --- 0.25772 0.26186 0.26514 0.27071 0.27113 Eigenvalues --- 0.27781 0.28126 0.38525 0.39469 0.46894 Eigenvalues --- 0.50003 0.51256 0.52225 0.53539 0.54250 Eigenvalues --- 0.68590 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 0.62323 0.56650 -0.21728 -0.20380 -0.18195 D32 D29 A32 A27 D15 1 0.16519 0.15138 -0.14288 -0.10447 0.08688 RFO step: Lambda0=7.940939787D-05 Lambda=-1.27876496D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14041220 RMS(Int)= 0.00833382 Iteration 2 RMS(Cart)= 0.01056432 RMS(Int)= 0.00215194 Iteration 3 RMS(Cart)= 0.00004780 RMS(Int)= 0.00215166 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70557 -0.00046 0.00000 0.00404 0.00404 2.70961 R2 2.68579 0.00035 0.00000 0.00413 0.00413 2.68992 R3 4.39333 -0.00519 0.00000 -0.13336 -0.13210 4.26123 R4 4.72570 -0.00381 0.00000 -0.06421 -0.06428 4.66142 R5 2.76702 -0.00753 0.00000 -0.03949 -0.04125 2.72577 R6 2.75771 0.00021 0.00000 0.03572 0.03524 2.79295 R7 2.60233 0.00120 0.00000 -0.00666 -0.00800 2.59433 R8 2.76714 -0.00050 0.00000 0.03415 0.03384 2.80098 R9 2.59041 -0.00050 0.00000 -0.01551 -0.01518 2.57523 R10 2.06118 -0.00033 0.00000 0.00028 0.00028 2.06146 R11 2.57541 -0.01079 0.00000 -0.05309 -0.05256 2.52286 R12 2.05777 -0.00025 0.00000 0.00151 0.00151 2.05928 R13 2.72656 -0.00008 0.00000 0.03836 0.03923 2.76579 R14 2.05787 -0.00024 0.00000 0.00123 0.00123 2.05910 R15 2.57732 -0.01089 0.00000 -0.05303 -0.05269 2.52463 R16 2.06161 -0.00034 0.00000 0.00006 0.00006 2.06167 R17 2.06021 -0.00031 0.00000 0.00076 0.00076 2.06097 R18 2.05118 -0.00027 0.00000 0.00395 0.00395 2.05513 R19 2.03910 0.00054 0.00000 0.00600 0.00600 2.04510 R20 2.05791 -0.00020 0.00000 -0.00085 -0.00085 2.05705 A1 2.22408 -0.00052 0.00000 -0.02711 -0.02844 2.19564 A2 1.74595 -0.00054 0.00000 -0.00728 -0.00731 1.73864 A3 1.67947 -0.00006 0.00000 0.00347 0.00486 1.68432 A4 2.04506 0.00118 0.00000 0.03524 0.03903 2.08409 A5 2.19874 0.00039 0.00000 0.00792 0.00934 2.20808 A6 1.34862 -0.00058 0.00000 -0.00378 -0.01195 1.33667 A7 2.05150 -0.00031 0.00000 0.00383 0.00508 2.05659 A8 2.16544 -0.00002 0.00000 -0.01747 -0.02386 2.14158 A9 2.05648 0.00028 0.00000 0.01326 0.01818 2.07466 A10 2.04617 -0.00032 0.00000 0.00172 0.00193 2.04810 A11 2.17597 -0.00021 0.00000 -0.02058 -0.02564 2.15033 A12 2.05041 0.00051 0.00000 0.02058 0.02519 2.07560 A13 2.04016 -0.00001 0.00000 -0.01258 -0.01215 2.02801 A14 2.13720 -0.00001 0.00000 -0.00617 -0.00708 2.13012 A15 2.10522 0.00002 0.00000 0.01897 0.01942 2.12464 A16 2.12224 -0.00029 0.00000 0.01318 0.01304 2.13528 A17 2.09556 0.00047 0.00000 0.00535 0.00563 2.10119 A18 2.06538 -0.00018 0.00000 -0.01852 -0.01867 2.04671 A19 2.06557 -0.00010 0.00000 -0.01803 -0.01808 2.04750 A20 2.09616 0.00031 0.00000 0.00407 0.00415 2.10031 A21 2.12145 -0.00021 0.00000 0.01396 0.01392 2.13537 A22 2.13578 -0.00012 0.00000 -0.00682 -0.00804 2.12774 A23 2.04217 0.00005 0.00000 -0.01180 -0.01127 2.03089 A24 2.10410 0.00009 0.00000 0.01937 0.01995 2.12405 A25 1.74623 -0.00096 0.00000 -0.07213 -0.07922 1.66701 A26 1.88069 0.00075 0.00000 0.05178 0.05574 1.93644 A27 1.45350 -0.00016 0.00000 0.02183 0.02358 1.47708 A28 2.05532 0.00011 0.00000 0.00987 0.01303 2.06835 A29 2.19474 0.00005 0.00000 0.00347 0.00257 2.19731 A30 1.95788 0.00004 0.00000 -0.01067 -0.01207 1.94581 A31 1.67715 -0.00084 0.00000 -0.07936 -0.08639 1.59076 A32 1.27087 0.00121 0.00000 0.08794 0.08828 1.35915 A33 2.01872 0.00023 0.00000 0.01657 0.02269 2.04142 A34 2.25082 -0.00076 0.00000 -0.00765 -0.00639 2.24443 A35 2.05415 0.00044 0.00000 0.02626 0.02713 2.08128 A36 1.94928 0.00011 0.00000 -0.02381 -0.02535 1.92393 D1 -2.22232 -0.00195 0.00000 -0.17064 -0.16988 -2.39220 D2 1.90355 -0.00191 0.00000 -0.16763 -0.16618 1.73736 D3 -0.03700 -0.00190 0.00000 -0.16281 -0.16251 -0.19951 D4 1.58792 -0.00174 0.00000 -0.15629 -0.15696 1.43095 D5 -0.56940 -0.00170 0.00000 -0.15328 -0.15327 -0.72267 D6 -2.50995 -0.00169 0.00000 -0.14846 -0.14959 -2.65954 D7 -0.57852 -0.00199 0.00000 -0.16609 -0.16510 -0.74362 D8 -2.73584 -0.00195 0.00000 -0.16308 -0.16140 -2.89724 D9 1.60680 -0.00194 0.00000 -0.15826 -0.15773 1.44908 D10 2.28135 0.00188 0.00000 0.16781 0.16753 2.44888 D11 0.03039 0.00255 0.00000 0.16107 0.16110 0.19149 D12 -1.82473 0.00197 0.00000 0.15477 0.15374 -1.67099 D13 -1.44339 0.00138 0.00000 0.13464 0.13600 -1.30739 D14 2.58883 0.00205 0.00000 0.12790 0.12957 2.71841 D15 0.73371 0.00146 0.00000 0.12160 0.12221 0.85593 D16 0.55486 0.00247 0.00000 0.17631 0.17704 0.73190 D17 -1.69610 0.00314 0.00000 0.16957 0.17061 -1.52549 D18 2.73197 0.00255 0.00000 0.16327 0.16325 2.89522 D19 -0.03808 0.00016 0.00000 0.00276 0.00328 -0.03480 D20 2.94285 0.00007 0.00000 0.01771 0.01715 2.96000 D21 -3.02639 0.00052 0.00000 0.00446 0.00611 -3.02028 D22 -0.04546 0.00043 0.00000 0.01941 0.01998 -0.02548 D23 0.09066 -0.00024 0.00000 -0.01919 -0.01900 0.07165 D24 -3.10201 0.00006 0.00000 -0.00179 -0.00146 -3.10347 D25 3.08874 -0.00060 0.00000 -0.02350 -0.02546 3.06328 D26 -0.10393 -0.00030 0.00000 -0.00610 -0.00792 -0.11185 D27 0.58576 0.00210 0.00000 0.15126 0.14805 0.73381 D28 2.61584 0.00242 0.00000 0.17023 0.16810 2.78394 D29 -0.96619 0.00298 0.00000 0.17524 0.17542 -0.79077 D30 -2.40214 0.00250 0.00000 0.15374 0.15202 -2.25013 D31 -0.37206 0.00282 0.00000 0.17271 0.17207 -0.20000 D32 2.32909 0.00338 0.00000 0.17772 0.17939 2.50848 D33 -3.13948 0.00008 0.00000 0.00866 0.00807 -3.13141 D34 -0.03518 0.00005 0.00000 0.01575 0.01481 -0.02038 D35 0.15095 0.00022 0.00000 -0.00144 -0.00049 0.15047 D36 -3.02794 0.00020 0.00000 0.00565 0.00625 -3.02169 D37 -0.48013 -0.00220 0.00000 -0.15207 -0.14621 -0.62634 D38 0.79038 -0.00120 0.00000 -0.10181 -0.10159 0.68879 D39 -2.63083 -0.00210 0.00000 -0.12938 -0.12606 -2.75689 D40 2.50045 -0.00236 0.00000 -0.13867 -0.13417 2.36627 D41 -2.51223 -0.00137 0.00000 -0.08842 -0.08956 -2.60179 D42 0.34975 -0.00226 0.00000 -0.11598 -0.11402 0.23572 D43 -3.08661 -0.00004 0.00000 -0.01583 -0.01551 -3.10212 D44 0.06041 -0.00012 0.00000 -0.01821 -0.01768 0.04273 D45 0.01633 -0.00007 0.00000 -0.00916 -0.00910 0.00723 D46 -3.11984 -0.00014 0.00000 -0.01154 -0.01127 -3.13111 D47 3.13323 -0.00001 0.00000 -0.00168 -0.00198 3.13125 D48 -0.00838 0.00006 0.00000 0.00172 0.00193 -0.00644 D49 -0.00312 -0.00009 0.00000 -0.00408 -0.00414 -0.00725 D50 3.13846 -0.00001 0.00000 -0.00068 -0.00022 3.13824 D51 -0.06859 0.00014 0.00000 0.01750 0.01695 -0.05164 D52 3.12585 -0.00017 0.00000 0.00042 -0.00058 3.12527 D53 3.07299 0.00021 0.00000 0.02101 0.02107 3.09406 D54 -0.01575 -0.00010 0.00000 0.00393 0.00353 -0.01222 Item Value Threshold Converged? Maximum Force 0.010892 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.748691 0.001800 NO RMS Displacement 0.143753 0.001200 NO Predicted change in Energy=-1.128070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709021 -0.097542 0.662878 2 8 0 2.849353 -0.004871 -0.201428 3 8 0 1.745960 -0.302020 2.071076 4 6 0 -0.770945 -0.680269 -0.373706 5 6 0 -0.799911 0.761772 -0.358316 6 6 0 -2.062803 1.412986 0.063568 7 1 0 -2.067075 2.503845 0.058848 8 6 0 -3.146604 0.707993 0.396270 9 1 0 -4.088236 1.181902 0.672383 10 6 0 -3.104227 -0.754957 0.405314 11 1 0 -4.014423 -1.279729 0.694179 12 6 0 -1.982131 -1.399623 0.073440 13 1 0 -1.921320 -2.488831 0.087104 14 6 0 0.376089 -1.396642 -0.610077 15 1 0 0.417233 -2.436240 -0.282973 16 1 0 1.102478 -1.196778 -1.394381 17 6 0 0.307934 1.532527 -0.547301 18 1 0 1.126924 1.379656 -1.238017 19 1 0 0.312396 2.556818 -0.178869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433866 0.000000 3 O 1.423445 2.543629 0.000000 4 C 2.750328 3.686787 3.529142 0.000000 5 C 2.841830 3.732222 3.676283 1.442415 0.000000 6 C 4.107009 5.119553 4.634438 2.498365 1.482215 7 H 4.625037 5.525637 5.144043 3.464916 2.194208 8 C 4.929204 6.067694 5.268992 2.857252 2.465615 9 H 5.936772 7.092399 6.180309 3.945429 3.471589 10 C 4.864760 6.031242 5.148226 2.461028 2.862424 11 H 5.844344 7.038381 6.002814 3.466970 3.950767 12 C 3.958213 5.036281 4.369662 1.477965 2.501137 13 H 4.385106 5.386337 4.708209 2.192397 3.467330 14 C 2.254946 2.867238 3.203643 1.372861 2.470852 15 H 2.834230 3.439973 3.444120 2.122129 3.422630 16 H 2.410089 2.428034 3.636489 2.195056 2.920348 17 C 2.466720 2.990323 3.505622 2.467911 1.362754 18 H 2.476763 2.440941 3.763155 2.931251 2.206433 19 H 3.115241 3.605400 3.910283 3.419112 2.119344 6 7 8 9 10 6 C 0.000000 7 H 1.090878 0.000000 8 C 1.335039 2.122339 0.000000 9 H 2.127542 2.491797 1.089725 0.000000 10 C 2.429266 3.437370 1.463591 2.188840 0.000000 11 H 3.384850 4.302470 2.189269 2.462833 1.089626 12 C 2.813783 3.904420 2.429457 3.385067 1.335977 13 H 3.904452 4.994883 3.437526 4.302599 2.122933 14 C 3.781006 4.650840 4.225114 5.312607 3.681763 15 H 4.592082 5.540133 4.800886 5.856869 3.962466 16 H 4.353790 5.084541 4.988916 6.072326 4.596790 17 C 2.451090 2.636578 3.674781 4.575683 4.216978 18 H 3.445227 3.625919 4.624398 5.557574 5.015949 19 H 2.647395 2.391903 3.964041 4.688347 4.794001 11 12 13 14 15 11 H 0.000000 12 C 2.128357 0.000000 13 H 2.492298 1.090990 0.000000 14 C 4.581632 2.455281 2.637618 0.000000 15 H 4.683153 2.637907 2.368239 1.090621 0.000000 16 H 5.527354 3.422055 3.606599 1.087529 1.800293 17 C 5.304039 3.771899 4.641483 2.930635 3.979062 18 H 6.102389 4.371559 5.100287 2.943789 3.997103 19 H 5.848305 4.580605 5.524383 3.977417 4.995244 16 17 18 19 16 H 0.000000 17 C 2.966134 0.000000 18 H 2.581290 1.082221 0.000000 19 H 4.023827 1.088547 1.780719 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 16 0 1.874457 -0.040310 0.327073 2 8 0 2.950127 0.192077 -0.592112 3 8 0 2.013157 -0.394564 1.698738 4 6 0 -0.648725 -0.608166 -0.608555 5 6 0 -0.725166 0.821309 -0.431590 6 6 0 -1.977955 1.370748 0.139023 7 1 0 -2.019294 2.454596 0.255546 8 6 0 -3.012474 0.590107 0.459492 9 1 0 -3.948775 0.992377 0.845523 10 6 0 -2.920309 -0.862236 0.303594 11 1 0 -3.790747 -1.452017 0.589567 12 6 0 -1.802065 -1.420688 -0.168103 13 1 0 -1.703801 -2.501553 -0.279153 14 6 0 0.503243 -1.247175 -0.995059 15 1 0 0.601364 -2.313549 -0.788489 16 1 0 1.167932 -0.933920 -1.796794 17 6 0 0.340806 1.652672 -0.603749 18 1 0 1.116031 1.609208 -1.357632 19 1 0 0.335587 2.630304 -0.125062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425541 0.6663271 0.6104930 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 335.4795597486 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.015461 0.013124 0.000541 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111295371207E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 16 0.005961525 0.003634708 -0.001635536 2 8 0.001742423 0.000318845 0.001593119 3 8 -0.004417670 -0.000160224 0.000759733 4 6 -0.014830711 -0.009354318 0.000817457 5 6 -0.015488006 0.006522421 0.001756098 6 6 0.023303811 0.006521381 -0.005512451 7 1 0.000360682 -0.000004608 -0.000085207 8 6 -0.015044613 -0.017406096 0.004747261 9 1 -0.000197575 -0.000181947 0.000101609 10 6 -0.015712517 0.016446027 0.004964876 11 1 -0.000188244 0.000172869 0.000190754 12 6 0.022827020 -0.004797802 -0.006258230 13 1 0.000276841 0.000016613 -0.000185672 14 6 0.003864831 -0.004306582 0.002005481 15 1 0.001470332 -0.000434756 -0.002515809 16 1 -0.001202197 0.002182796 -0.001428647 17 6 0.007289899 0.004612977 0.003040267 18 1 -0.000696126 -0.004452230 -0.000414689 19 1 0.000680295 0.000669926 -0.001940414 ------------------------------------------------------------------- Cartesian Forces: Max 0.023303811 RMS 0.007407477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018835270 RMS 0.003252387 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 --- -0.06725 -0.00185 0.00435 0.00876 0.01107 Eigenvalues --- 0.01131 0.01245 0.01591 0.01740 0.02205 Eigenvalues --- 0.02277 0.02644 0.02707 0.02789 0.02964 Eigenvalues --- 0.03373 0.03444 0.03566 0.04196 0.04416 Eigenvalues --- 0.04835 0.05067 0.05201 0.06197 0.09333 Eigenvalues --- 0.10393 0.10511 0.10909 0.11299 0.11597 Eigenvalues --- 0.15007 0.15297 0.16212 0.24661 0.25710 Eigenvalues --- 0.25769 0.26180 0.26594 0.27046 0.27106 Eigenvalues --- 0.27801 0.28127 0.37850 0.39604 0.46639 Eigenvalues --- 0.50003 0.51257 0.52119 0.53542 0.54260 Eigenvalues --- 0.68677 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 -0.62065 -0.56826 0.21558 0.20580 0.18372 D32 D29 A32 A27 D15 1 -0.16308 -0.15228 0.13948 0.09716 -0.08653 RFO step: Lambda0=2.632654102D-05 Lambda=-1.32277292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.09310093 RMS(Int)= 0.00393577 Iteration 2 RMS(Cart)= 0.00458155 RMS(Int)= 0.00113674 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00113673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70961 0.00045 0.00000 0.00023 0.00023 2.70985 R2 2.68992 0.00066 0.00000 0.00225 0.00225 2.69217 R3 4.26123 0.00380 0.00000 0.13891 0.13756 4.39879 R4 4.66142 -0.00151 0.00000 -0.16419 -0.16291 4.49851 R5 2.72577 0.00604 0.00000 0.03819 0.03808 2.76385 R6 2.79295 -0.00835 0.00000 -0.05794 -0.05787 2.73508 R7 2.59433 0.00647 0.00000 0.01865 0.01986 2.61420 R8 2.80098 -0.00864 0.00000 -0.05872 -0.05893 2.74205 R9 2.57523 0.00757 0.00000 0.03206 0.03092 2.60615 R10 2.06146 -0.00001 0.00000 -0.00206 -0.00206 2.05940 R11 2.52286 0.01884 0.00000 0.06337 0.06328 2.58614 R12 2.05928 0.00012 0.00000 -0.00113 -0.00113 2.05815 R13 2.76579 -0.00790 0.00000 -0.04811 -0.04798 2.71781 R14 2.05910 0.00012 0.00000 -0.00109 -0.00109 2.05800 R15 2.52463 0.01870 0.00000 0.06282 0.06305 2.58768 R16 2.06167 0.00000 0.00000 -0.00218 -0.00218 2.05950 R17 2.06097 -0.00028 0.00000 -0.00932 -0.00932 2.05165 R18 2.05513 0.00063 0.00000 -0.00021 -0.00021 2.05492 R19 2.04510 0.00037 0.00000 0.00555 0.00555 2.05065 R20 2.05705 -0.00002 0.00000 -0.00226 -0.00226 2.05479 A1 2.19564 0.00058 0.00000 -0.01038 -0.01108 2.18456 A2 1.73864 0.00061 0.00000 0.04113 0.04197 1.78062 A3 1.68432 -0.00003 0.00000 0.03888 0.03915 1.72347 A4 2.08409 -0.00106 0.00000 -0.00451 -0.00465 2.07944 A5 2.20808 -0.00082 0.00000 -0.03649 -0.03506 2.17302 A6 1.33667 0.00105 0.00000 -0.02099 -0.02502 1.31165 A7 2.05659 0.00136 0.00000 0.00717 0.00649 2.06307 A8 2.14158 -0.00244 0.00000 -0.04620 -0.04643 2.09515 A9 2.07466 0.00095 0.00000 0.03820 0.03912 2.11377 A10 2.04810 0.00186 0.00000 0.00712 0.00824 2.05634 A11 2.15033 -0.00164 0.00000 -0.03122 -0.03354 2.11679 A12 2.07560 -0.00034 0.00000 0.02412 0.02521 2.10081 A13 2.02801 -0.00011 0.00000 0.02201 0.02224 2.05025 A14 2.13012 -0.00056 0.00000 -0.00757 -0.00810 2.12202 A15 2.12464 0.00067 0.00000 -0.01414 -0.01389 2.11075 A16 2.13528 0.00085 0.00000 -0.01774 -0.01764 2.11764 A17 2.10119 -0.00117 0.00000 0.00100 0.00079 2.10198 A18 2.04671 0.00032 0.00000 0.01673 0.01684 2.06355 A19 2.04750 0.00027 0.00000 0.01671 0.01664 2.06414 A20 2.10031 -0.00109 0.00000 0.00074 0.00087 2.10118 A21 2.13537 0.00082 0.00000 -0.01745 -0.01752 2.11785 A22 2.12774 -0.00041 0.00000 -0.00737 -0.00737 2.12037 A23 2.03089 -0.00013 0.00000 0.02026 0.02023 2.05113 A24 2.12405 0.00055 0.00000 -0.01252 -0.01257 2.11148 A25 1.66701 0.00096 0.00000 -0.05083 -0.05145 1.61556 A26 1.93644 0.00044 0.00000 0.00815 0.01105 1.94749 A27 1.47708 -0.00046 0.00000 0.01310 0.01068 1.48776 A28 2.06835 -0.00035 0.00000 0.02031 0.01964 2.08799 A29 2.19731 -0.00022 0.00000 -0.01102 -0.01085 2.18647 A30 1.94581 0.00016 0.00000 0.00310 0.00318 1.94898 A31 1.59076 0.00177 0.00000 0.00845 0.00532 1.59608 A32 1.35915 -0.00174 0.00000 0.04858 0.05192 1.41107 A33 2.04142 -0.00016 0.00000 -0.02665 -0.02633 2.01509 A34 2.24443 -0.00068 0.00000 -0.02468 -0.02651 2.21792 A35 2.08128 -0.00065 0.00000 -0.00051 0.00063 2.08190 A36 1.92393 0.00127 0.00000 0.01380 0.01368 1.93760 D1 -2.39220 -0.00132 0.00000 -0.12537 -0.12515 -2.51735 D2 1.73736 -0.00160 0.00000 -0.12483 -0.12466 1.61271 D3 -0.19951 -0.00162 0.00000 -0.13343 -0.13278 -0.33229 D4 1.43095 -0.00184 0.00000 -0.15086 -0.15154 1.27941 D5 -0.72267 -0.00212 0.00000 -0.15031 -0.15105 -0.87372 D6 -2.65954 -0.00214 0.00000 -0.15891 -0.15918 -2.81872 D7 -0.74362 -0.00133 0.00000 -0.09745 -0.09834 -0.84195 D8 -2.89724 -0.00161 0.00000 -0.09690 -0.09784 -2.99508 D9 1.44908 -0.00163 0.00000 -0.10550 -0.10597 1.34311 D10 2.44888 0.00144 0.00000 0.12901 0.12879 2.57767 D11 0.19149 0.00235 0.00000 0.16403 0.16337 0.35486 D12 -1.67099 0.00172 0.00000 0.12394 0.12337 -1.54762 D13 -1.30739 0.00140 0.00000 0.12143 0.12178 -1.18561 D14 2.71841 0.00230 0.00000 0.15646 0.15635 2.87476 D15 0.85593 0.00168 0.00000 0.11636 0.11636 0.97228 D16 0.73190 0.00072 0.00000 0.09700 0.09681 0.82871 D17 -1.52549 0.00163 0.00000 0.13202 0.13139 -1.39410 D18 2.89522 0.00100 0.00000 0.09192 0.09139 2.98661 D19 -0.03480 -0.00014 0.00000 0.00188 0.00080 -0.03401 D20 2.96000 -0.00113 0.00000 0.00423 0.00230 2.96230 D21 -3.02028 0.00074 0.00000 0.00436 0.00307 -3.01721 D22 -0.02548 -0.00025 0.00000 0.00671 0.00458 -0.02090 D23 0.07165 0.00018 0.00000 -0.01537 -0.01446 0.05719 D24 -3.10347 0.00035 0.00000 -0.00310 -0.00261 -3.10609 D25 3.06328 -0.00098 0.00000 -0.02541 -0.02465 3.03863 D26 -0.11185 -0.00081 0.00000 -0.01314 -0.01281 -0.12466 D27 0.73381 -0.00080 0.00000 0.04590 0.04208 0.77589 D28 2.78394 0.00024 0.00000 0.02999 0.02851 2.81244 D29 -0.79077 -0.00090 0.00000 0.06701 0.06593 -0.72484 D30 -2.25013 0.00006 0.00000 0.05115 0.04749 -2.20263 D31 -0.20000 0.00110 0.00000 0.03524 0.03392 -0.16608 D32 2.50848 -0.00004 0.00000 0.07226 0.07134 2.57982 D33 -3.13141 -0.00032 0.00000 0.00000 -0.00004 -3.13144 D34 -0.02038 -0.00013 0.00000 0.01067 0.01129 -0.00909 D35 0.15047 0.00074 0.00000 0.00252 0.00358 0.15405 D36 -3.02169 0.00094 0.00000 0.01319 0.01490 -3.00678 D37 -0.62634 0.00015 0.00000 -0.10114 -0.10196 -0.72830 D38 0.68879 -0.00052 0.00000 -0.02675 -0.02758 0.66120 D39 -2.75689 -0.00061 0.00000 -0.07451 -0.07407 -2.83095 D40 2.36627 -0.00068 0.00000 -0.10021 -0.10193 2.26434 D41 -2.60179 -0.00135 0.00000 -0.02581 -0.02756 -2.62934 D42 0.23572 -0.00144 0.00000 -0.07357 -0.07404 0.16169 D43 -3.10212 -0.00009 0.00000 -0.01490 -0.01505 -3.11716 D44 0.04273 0.00014 0.00000 -0.01154 -0.01131 0.03142 D45 0.00723 0.00011 0.00000 -0.00301 -0.00270 0.00453 D46 -3.13111 0.00033 0.00000 0.00035 0.00103 -3.13007 D47 3.13125 -0.00023 0.00000 -0.00418 -0.00445 3.12680 D48 -0.00644 -0.00011 0.00000 -0.00201 -0.00244 -0.00888 D49 -0.00725 -0.00001 0.00000 -0.00093 -0.00077 -0.00802 D50 3.13824 0.00010 0.00000 0.00125 0.00125 3.13949 D51 -0.05164 -0.00004 0.00000 0.01550 0.01533 -0.03631 D52 3.12527 -0.00020 0.00000 0.00195 0.00245 3.12772 D53 3.09406 0.00008 0.00000 0.01771 0.01732 3.11138 D54 -0.01222 -0.00008 0.00000 0.00416 0.00444 -0.00778 Item Value Threshold Converged? Maximum Force 0.018835 0.000450 NO RMS Force 0.003252 0.000300 NO Maximum Displacement 0.469664 0.001800 NO RMS Displacement 0.093783 0.001200 NO Predicted change in Energy=-8.904269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629284 -0.035769 0.715383 2 8 0 2.872790 0.062680 0.008047 3 8 0 1.497425 -0.191500 2.125329 4 6 0 -0.796955 -0.715768 -0.412116 5 6 0 -0.805770 0.746353 -0.377143 6 6 0 -2.014906 1.405510 0.080012 7 1 0 -2.018640 2.495195 0.094586 8 6 0 -3.120461 0.693043 0.458165 9 1 0 -4.033523 1.192453 0.779257 10 6 0 -3.098948 -0.744966 0.448262 11 1 0 -3.993663 -1.276375 0.769379 12 6 0 -1.974920 -1.418201 0.050252 13 1 0 -1.943670 -2.507591 0.051216 14 6 0 0.374094 -1.394681 -0.697495 15 1 0 0.466047 -2.442668 -0.429193 16 1 0 1.094193 -1.111105 -1.461381 17 6 0 0.343654 1.474971 -0.600540 18 1 0 1.131179 1.252451 -1.313182 19 1 0 0.382505 2.515963 -0.288845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433989 0.000000 3 O 1.424635 2.537542 0.000000 4 C 2.760486 3.774857 3.460876 0.000000 5 C 2.781153 3.761327 3.527979 1.462565 0.000000 6 C 3.970025 5.069315 4.366947 2.495079 1.451031 7 H 4.483137 5.463581 4.868774 3.472686 2.179916 8 C 4.812214 6.043097 4.988659 2.853212 2.461377 9 H 5.794824 7.040477 5.858209 3.941580 3.457551 10 C 4.788579 6.042163 4.923974 2.457697 2.857270 11 H 5.758433 7.037107 5.759132 3.453861 3.945707 12 C 3.917117 5.069032 4.227046 1.447342 2.496973 13 H 4.395113 5.459528 4.637602 2.177215 3.473681 14 C 2.327739 2.977444 3.267698 1.383373 2.465508 15 H 2.907978 3.501480 3.557679 2.139544 3.433668 16 H 2.486156 2.588513 3.724615 2.198565 2.869770 17 C 2.380511 2.959979 3.396862 2.477061 1.379118 18 H 2.454118 2.488858 3.747331 2.898880 2.209995 19 H 3.012353 3.508314 3.794949 3.442442 2.133381 6 7 8 9 10 6 C 0.000000 7 H 1.089789 0.000000 8 C 1.368525 2.143350 0.000000 9 H 2.146893 2.495128 1.089125 0.000000 10 C 2.436247 3.433773 1.438204 2.176368 0.000000 11 H 3.403412 4.310545 2.176682 2.469169 1.089049 12 C 2.824152 3.913892 2.436393 3.403647 1.369342 13 H 3.913856 5.003536 3.434313 4.311363 2.144565 14 C 3.762036 4.635052 4.231555 5.319882 3.714419 15 H 4.606831 5.552523 4.845939 5.909364 4.044911 16 H 4.286694 5.011603 4.970203 6.051472 4.622037 17 C 2.455765 2.665425 3.705719 4.598188 4.228429 18 H 3.444165 3.667095 4.639725 5.572796 4.998633 19 H 2.667722 2.431655 4.018934 4.732211 4.826748 11 12 13 14 15 11 H 0.000000 12 C 2.147693 0.000000 13 H 2.496823 1.089839 0.000000 14 C 4.609015 2.465268 2.677904 0.000000 15 H 4.762964 2.690301 2.457996 1.085688 0.000000 16 H 5.557867 3.434937 3.669705 1.087419 1.798065 17 C 5.315910 3.764274 4.638690 2.871451 3.923294 18 H 6.082436 4.317312 5.045216 2.821269 3.857168 19 H 5.886639 4.598923 5.546425 3.931947 4.961321 16 17 18 19 16 H 0.000000 17 C 2.827039 0.000000 18 H 2.368486 1.085159 0.000000 19 H 3.877753 1.087349 1.790599 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 16 0 1.823198 -0.030058 0.354774 2 8 0 3.013140 0.119351 -0.431383 3 8 0 1.791979 -0.263554 1.759797 4 6 0 -0.672087 -0.672396 -0.635800 5 6 0 -0.687669 0.785495 -0.520001 6 6 0 -1.865744 1.406485 0.056194 7 1 0 -1.875337 2.493671 0.130853 8 6 0 -2.937382 0.663300 0.471076 9 1 0 -3.828699 1.135197 0.882245 10 6 0 -2.907521 -0.771750 0.380684 11 1 0 -3.774012 -1.328908 0.733948 12 6 0 -1.810086 -1.410878 -0.131418 13 1 0 -1.771953 -2.498335 -0.192509 14 6 0 0.480221 -1.322839 -1.039321 15 1 0 0.597476 -2.382873 -0.836109 16 1 0 1.142910 -0.990836 -1.834995 17 6 0 0.438528 1.536839 -0.782924 18 1 0 1.175287 1.361419 -1.560088 19 1 0 0.492652 2.559685 -0.417980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066020 0.6815527 0.6328790 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 336.2094287271 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.032088 0.008785 0.010099 Ang= 3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675336183969E-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 16 0.005259169 0.000057912 -0.006614474 2 8 -0.000720652 -0.000550011 0.001139545 3 8 -0.004991723 0.000313415 -0.000288722 4 6 0.005397410 0.006632579 -0.003835036 5 6 0.001358975 -0.005192084 -0.004544234 6 6 -0.011411054 -0.005479449 0.005451328 7 1 -0.000270182 -0.000224380 -0.000036689 8 6 0.010040530 0.008322240 -0.003230336 9 1 0.000206381 0.000179289 -0.000234632 10 6 0.010584636 -0.008138007 -0.003439574 11 1 0.000239848 -0.000184317 -0.000204867 12 6 -0.012238556 0.004648679 0.005375851 13 1 -0.000354383 0.000177354 -0.000140460 14 6 -0.000645460 0.003018326 0.006406978 15 1 0.000579651 -0.000490097 -0.001321158 16 1 -0.001380276 0.001907419 0.001006928 17 6 -0.000559758 -0.002647209 0.006129176 18 1 -0.002280433 -0.002072119 -0.000889873 19 1 0.001185877 -0.000279541 -0.000729750 ------------------------------------------------------------------- Cartesian Forces: Max 0.012238556 RMS 0.004420792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012811182 RMS 0.002115957 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 --- -0.06700 -0.00079 0.00435 0.00871 0.01114 Eigenvalues --- 0.01144 0.01248 0.01599 0.01734 0.02204 Eigenvalues --- 0.02315 0.02647 0.02716 0.02797 0.02964 Eigenvalues --- 0.03386 0.03438 0.03558 0.04198 0.04436 Eigenvalues --- 0.04851 0.05062 0.05203 0.06238 0.09712 Eigenvalues --- 0.10250 0.10514 0.10908 0.11339 0.11553 Eigenvalues --- 0.15000 0.15309 0.16191 0.25704 0.25742 Eigenvalues --- 0.25914 0.26174 0.26934 0.27033 0.27261 Eigenvalues --- 0.27970 0.28127 0.37478 0.39847 0.46647 Eigenvalues --- 0.50004 0.51260 0.52059 0.53551 0.54264 Eigenvalues --- 0.69278 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 -0.62998 -0.56002 0.21442 0.20588 0.17934 D32 D29 A32 A27 D30 1 -0.16039 -0.15137 0.14256 0.09298 -0.08157 RFO step: Lambda0=8.212565926D-05 Lambda=-7.01219609D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.10735310 RMS(Int)= 0.01033135 Iteration 2 RMS(Cart)= 0.01054775 RMS(Int)= 0.00155446 Iteration 3 RMS(Cart)= 0.00012801 RMS(Int)= 0.00154909 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00154909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 -0.00122 0.00000 -0.00786 -0.00786 2.70199 R2 2.69217 0.00014 0.00000 0.00053 0.00053 2.69270 R3 4.39879 -0.00444 0.00000 0.06398 0.06366 4.46245 R4 4.49851 -0.00308 0.00000 -0.10100 -0.09980 4.39872 R5 2.76385 -0.00666 0.00000 -0.04047 -0.04160 2.72225 R6 2.73508 0.00254 0.00000 0.03409 0.03398 2.76906 R7 2.61420 -0.00327 0.00000 -0.01110 -0.01057 2.60362 R8 2.74205 0.00194 0.00000 0.02660 0.02632 2.76837 R9 2.60615 -0.00218 0.00000 -0.00462 -0.00588 2.60028 R10 2.05940 -0.00022 0.00000 -0.00016 -0.00016 2.05924 R11 2.58614 -0.01246 0.00000 -0.05366 -0.05355 2.53259 R12 2.05815 -0.00016 0.00000 0.00155 0.00155 2.05970 R13 2.71781 0.00239 0.00000 0.03326 0.03368 2.75149 R14 2.05800 -0.00017 0.00000 0.00171 0.00171 2.05971 R15 2.58768 -0.01281 0.00000 -0.05465 -0.05434 2.53334 R16 2.05950 -0.00019 0.00000 0.00012 0.00012 2.05961 R17 2.05165 0.00020 0.00000 -0.00535 -0.00535 2.04630 R18 2.05492 -0.00112 0.00000 -0.00329 -0.00329 2.05163 R19 2.05065 -0.00065 0.00000 0.00570 0.00570 2.05635 R20 2.05479 -0.00043 0.00000 -0.00632 -0.00632 2.04847 A1 2.18456 0.00118 0.00000 0.02079 0.02450 2.20905 A2 1.78062 0.00061 0.00000 0.07437 0.07542 1.85604 A3 1.72347 0.00158 0.00000 0.11927 0.11979 1.84326 A4 2.07944 -0.00083 0.00000 -0.05348 -0.06243 2.01701 A5 2.17302 -0.00207 0.00000 -0.12847 -0.13194 2.04109 A6 1.31165 -0.00118 0.00000 -0.03278 -0.03674 1.27490 A7 2.06307 -0.00079 0.00000 -0.00253 -0.00295 2.06012 A8 2.09515 0.00121 0.00000 -0.00626 -0.00794 2.08721 A9 2.11377 -0.00049 0.00000 0.00529 0.00719 2.12096 A10 2.05634 -0.00041 0.00000 0.00796 0.00889 2.06523 A11 2.11679 -0.00090 0.00000 -0.03433 -0.03748 2.07931 A12 2.10081 0.00123 0.00000 0.02399 0.02603 2.12684 A13 2.05025 0.00030 0.00000 -0.00826 -0.00793 2.04232 A14 2.12202 -0.00011 0.00000 -0.00856 -0.00924 2.11278 A15 2.11075 -0.00020 0.00000 0.01682 0.01717 2.12792 A16 2.11764 -0.00061 0.00000 0.00955 0.00956 2.12720 A17 2.10198 0.00063 0.00000 0.00419 0.00417 2.10614 A18 2.06355 -0.00003 0.00000 -0.01373 -0.01372 2.04983 A19 2.06414 -0.00003 0.00000 -0.01453 -0.01462 2.04952 A20 2.10118 0.00068 0.00000 0.00555 0.00573 2.10691 A21 2.11785 -0.00065 0.00000 0.00897 0.00888 2.12674 A22 2.12037 -0.00001 0.00000 -0.00551 -0.00588 2.11449 A23 2.05113 0.00028 0.00000 -0.00963 -0.00946 2.04167 A24 2.11148 -0.00028 0.00000 0.01529 0.01546 2.12694 A25 1.61556 0.00120 0.00000 -0.03944 -0.03927 1.57629 A26 1.94749 0.00007 0.00000 0.01126 0.01211 1.95960 A27 1.48776 -0.00116 0.00000 -0.02092 -0.02288 1.46488 A28 2.08799 0.00015 0.00000 0.03577 0.03570 2.12369 A29 2.18647 -0.00084 0.00000 -0.03498 -0.03614 2.15033 A30 1.94898 0.00054 0.00000 0.01480 0.01500 1.96398 A31 1.59608 0.00127 0.00000 -0.00769 -0.00911 1.58697 A32 1.41107 -0.00041 0.00000 0.06038 0.06391 1.47498 A33 2.01509 -0.00073 0.00000 -0.04524 -0.04524 1.96984 A34 2.21792 -0.00134 0.00000 -0.05708 -0.05861 2.15931 A35 2.08190 0.00044 0.00000 0.03532 0.03616 2.11806 A36 1.93760 0.00067 0.00000 0.01268 0.01328 1.95088 D1 -2.51735 0.00012 0.00000 -0.15779 -0.15864 -2.67599 D2 1.61271 -0.00068 0.00000 -0.18156 -0.18253 1.43018 D3 -0.33229 -0.00081 0.00000 -0.19004 -0.19037 -0.52266 D4 1.27941 -0.00157 0.00000 -0.22161 -0.21953 1.05988 D5 -0.87372 -0.00237 0.00000 -0.24538 -0.24342 -1.11714 D6 -2.81872 -0.00250 0.00000 -0.25386 -0.25126 -3.06998 D7 -0.84195 0.00141 0.00000 -0.05668 -0.05802 -0.89997 D8 -2.99508 0.00061 0.00000 -0.08045 -0.08191 -3.07699 D9 1.34311 0.00048 0.00000 -0.08893 -0.08975 1.25336 D10 2.57767 -0.00066 0.00000 0.12342 0.12376 2.70143 D11 0.35486 0.00090 0.00000 0.18557 0.18597 0.54083 D12 -1.54762 0.00034 0.00000 0.14418 0.14514 -1.40248 D13 -1.18561 0.00104 0.00000 0.16843 0.16458 -1.02103 D14 2.87476 0.00260 0.00000 0.23058 0.22679 3.10155 D15 0.97228 0.00204 0.00000 0.18919 0.18595 1.15824 D16 0.82871 -0.00079 0.00000 0.07844 0.07984 0.90855 D17 -1.39410 0.00077 0.00000 0.14059 0.14205 -1.25205 D18 2.98661 0.00021 0.00000 0.09920 0.10122 3.08782 D19 -0.03401 0.00039 0.00000 0.02940 0.02874 -0.00527 D20 2.96230 -0.00012 0.00000 0.01298 0.01261 2.97491 D21 -3.01721 0.00095 0.00000 0.05348 0.05206 -2.96515 D22 -0.02090 0.00044 0.00000 0.03706 0.03592 0.01502 D23 0.05719 -0.00014 0.00000 -0.02645 -0.02589 0.03130 D24 -3.10609 -0.00013 0.00000 -0.01832 -0.01821 -3.12429 D25 3.03863 -0.00054 0.00000 -0.05190 -0.05114 2.98748 D26 -0.12466 -0.00054 0.00000 -0.04377 -0.04346 -0.16811 D27 0.77589 -0.00052 0.00000 0.01812 0.01774 0.79363 D28 2.81244 0.00041 0.00000 0.01765 0.01746 2.82991 D29 -0.72484 0.00005 0.00000 0.07142 0.07074 -0.65411 D30 -2.20263 0.00008 0.00000 0.04367 0.04290 -2.15974 D31 -0.16608 0.00101 0.00000 0.04319 0.04262 -0.12346 D32 2.57982 0.00065 0.00000 0.09697 0.09589 2.67571 D33 -3.13144 -0.00019 0.00000 -0.01560 -0.01568 3.13606 D34 -0.00909 -0.00037 0.00000 -0.01561 -0.01531 -0.02440 D35 0.15405 0.00049 0.00000 0.00572 0.00646 0.16051 D36 -3.00678 0.00031 0.00000 0.00571 0.00684 -2.99995 D37 -0.72830 0.00030 0.00000 -0.09769 -0.09932 -0.82762 D38 0.66120 0.00090 0.00000 -0.02114 -0.02245 0.63875 D39 -2.83095 0.00017 0.00000 -0.05091 -0.05099 -2.88194 D40 2.26434 -0.00036 0.00000 -0.11601 -0.11771 2.14663 D41 -2.62934 0.00025 0.00000 -0.03946 -0.04085 -2.67019 D42 0.16169 -0.00048 0.00000 -0.06923 -0.06938 0.09230 D43 -3.11716 0.00024 0.00000 -0.00084 -0.00105 -3.11821 D44 0.03142 0.00018 0.00000 -0.00248 -0.00245 0.02897 D45 0.00453 0.00006 0.00000 -0.00114 -0.00095 0.00358 D46 -3.13007 0.00001 0.00000 -0.00278 -0.00235 -3.13243 D47 3.12680 0.00005 0.00000 0.00544 0.00526 3.13206 D48 -0.00888 0.00009 0.00000 0.00677 0.00641 -0.00247 D49 -0.00802 0.00000 0.00000 0.00375 0.00383 -0.00419 D50 3.13949 0.00003 0.00000 0.00508 0.00498 -3.13872 D51 -0.03631 -0.00011 0.00000 0.00822 0.00816 -0.02815 D52 3.12772 -0.00012 0.00000 0.00013 0.00042 3.12814 D53 3.11138 -0.00007 0.00000 0.00967 0.00945 3.12083 D54 -0.00778 -0.00008 0.00000 0.00158 0.00171 -0.00607 Item Value Threshold Converged? Maximum Force 0.012811 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.688106 0.001800 NO RMS Displacement 0.113040 0.001200 NO Predicted change in Energy=-5.671383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.558039 0.010763 0.740733 2 8 0 2.907954 0.052639 0.271273 3 8 0 1.133295 -0.052906 2.099380 4 6 0 -0.795858 -0.709506 -0.463739 5 6 0 -0.803533 0.729969 -0.408588 6 6 0 -1.991466 1.398774 0.127707 7 1 0 -1.972230 2.487685 0.164485 8 6 0 -3.057948 0.694836 0.531676 9 1 0 -3.956830 1.179400 0.912713 10 6 0 -3.049984 -0.760294 0.481260 11 1 0 -3.941989 -1.279695 0.831328 12 6 0 -1.977245 -1.423886 0.027340 13 1 0 -1.946342 -2.512807 -0.007009 14 6 0 0.374195 -1.372610 -0.762973 15 1 0 0.504082 -2.424691 -0.541987 16 1 0 1.096082 -1.007444 -1.487008 17 6 0 0.358760 1.416807 -0.674529 18 1 0 1.084462 1.108550 -1.424502 19 1 0 0.466269 2.464413 -0.417567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429831 0.000000 3 O 1.424915 2.550006 0.000000 4 C 2.740506 3.852185 3.274497 0.000000 5 C 2.723090 3.833552 3.264062 1.440551 0.000000 6 C 3.860228 5.083012 3.969761 2.494821 1.464957 7 H 4.350862 5.455002 4.454515 3.464180 2.187197 8 C 4.671081 6.006014 4.536885 2.842548 2.442891 9 H 5.639953 6.986150 5.369928 3.931200 3.448349 10 C 4.679287 6.016808 4.540763 2.444726 2.838883 11 H 5.650115 7.000750 5.373218 3.449704 3.927602 12 C 3.881415 5.109285 3.981004 1.465324 2.491330 13 H 4.382717 5.497558 4.469021 2.187261 3.461629 14 C 2.361428 3.085601 3.242054 1.377778 2.435872 15 H 2.947479 3.546428 3.605286 2.153561 3.417533 16 H 2.492585 2.738286 3.711429 2.171470 2.791080 17 C 2.327702 3.042020 3.233347 2.428740 1.376007 18 H 2.473389 2.704759 3.710675 2.786395 2.177138 19 H 2.924726 3.500426 3.621719 3.415971 2.149599 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 C 1.340187 2.127891 0.000000 9 H 2.127678 2.492006 1.089946 0.000000 10 C 2.430439 3.436753 1.456025 2.184248 0.000000 11 H 3.387303 4.303230 2.184055 2.460487 1.089954 12 C 2.824479 3.913977 2.431307 3.388177 1.340584 13 H 3.914160 5.003498 3.437269 4.303527 2.127847 14 C 3.751031 4.611699 4.210707 5.298912 3.694327 15 H 4.614665 5.546409 4.855127 5.916533 4.055692 16 H 4.234400 4.935371 4.922276 6.006069 4.596196 17 C 2.483439 2.698932 3.694599 4.604348 4.206560 18 H 3.457589 3.710830 4.599712 5.557178 4.921194 19 H 2.733747 2.507110 4.056177 4.794238 4.854963 11 12 13 14 15 11 H 0.000000 12 C 2.127771 0.000000 13 H 2.491181 1.089901 0.000000 14 C 4.602160 2.481228 2.693775 0.000000 15 H 4.792135 2.735458 2.509690 1.082857 0.000000 16 H 5.552563 3.451378 3.703087 1.085676 1.803362 17 C 5.294825 3.744205 4.604448 2.790862 3.846530 18 H 6.004807 4.230263 4.930445 2.664255 3.687745 19 H 5.916995 4.613846 5.546348 3.853639 4.890833 16 17 18 19 16 H 0.000000 17 C 2.660969 0.000000 18 H 2.116949 1.088176 0.000000 19 H 3.687026 1.084005 1.798457 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 16 0 1.780754 0.005651 0.373184 2 8 0 3.096827 0.009215 -0.185705 3 8 0 1.446663 0.003520 1.758377 4 6 0 -0.656145 -0.729801 -0.642200 5 6 0 -0.643699 0.710689 -0.646700 6 6 0 -1.785600 1.417578 -0.061490 7 1 0 -1.751529 2.506701 -0.071474 8 6 0 -2.830802 0.745885 0.440987 9 1 0 -3.696746 1.258276 0.860009 10 6 0 -2.842822 -0.710057 0.450841 11 1 0 -3.715427 -1.202056 0.880373 12 6 0 -1.810312 -1.406744 -0.044858 13 1 0 -1.794197 -2.496488 -0.035762 14 6 0 0.483756 -1.421064 -0.990129 15 1 0 0.616042 -2.464978 -0.734547 16 1 0 1.159984 -1.096016 -1.774828 17 6 0 0.506085 1.369577 -1.017183 18 1 0 1.176706 1.020718 -1.799929 19 1 0 0.642407 2.425174 -0.811761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048551 0.7069971 0.6629903 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 338.3539656641 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998456 0.053355 0.014089 0.006383 Ang= 6.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510063276374E-02 A.U. after 18 cycles NFock= 17 Conv=0.72D-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 16 0.004783945 -0.001058062 -0.003803839 2 8 -0.001564282 -0.000040129 0.000051365 3 8 -0.002277675 0.000323253 -0.000207760 4 6 -0.005253248 -0.013273287 0.001410544 5 6 -0.006987112 0.010962510 -0.001032487 6 6 0.017279731 0.006672846 -0.006857494 7 1 0.000434882 0.000309147 -0.000117783 8 6 -0.013815838 -0.011754527 0.005190952 9 1 -0.000396152 -0.000247917 0.000198873 10 6 -0.013488346 0.010895704 0.005904402 11 1 -0.000427126 0.000221553 0.000127019 12 6 0.016695274 -0.006112933 -0.006796358 13 1 0.000324766 -0.000240248 -0.000320119 14 6 0.001793372 0.001507539 0.004711075 15 1 -0.000748399 -0.000301973 -0.001022126 16 1 0.000749662 -0.001087682 -0.000525240 17 6 0.003368347 0.002302930 0.003337579 18 1 -0.000368718 0.000832326 -0.000326536 19 1 -0.000103082 0.000088950 0.000077933 ------------------------------------------------------------------- Cartesian Forces: Max 0.017279731 RMS 0.005814752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017653191 RMS 0.002754599 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 --- -0.06663 0.00226 0.00475 0.00912 0.01122 Eigenvalues --- 0.01160 0.01249 0.01595 0.01729 0.02201 Eigenvalues --- 0.02314 0.02646 0.02712 0.02795 0.02962 Eigenvalues --- 0.03333 0.03410 0.03560 0.04193 0.04439 Eigenvalues --- 0.04884 0.05050 0.05203 0.06237 0.09733 Eigenvalues --- 0.10101 0.10611 0.10908 0.11359 0.11524 Eigenvalues --- 0.14979 0.15314 0.16103 0.25708 0.25759 Eigenvalues --- 0.26135 0.26170 0.26998 0.27014 0.27538 Eigenvalues --- 0.28127 0.28448 0.37133 0.39886 0.46550 Eigenvalues --- 0.50006 0.51260 0.51975 0.53542 0.54263 Eigenvalues --- 0.69825 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 0.63726 0.55453 -0.21194 -0.20599 -0.17490 D32 D29 A32 A27 D30 1 0.15609 0.14947 -0.14756 -0.08787 0.08330 RFO step: Lambda0=1.808472993D-04 Lambda=-3.97611471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03923385 RMS(Int)= 0.00158150 Iteration 2 RMS(Cart)= 0.00145877 RMS(Int)= 0.00057478 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00057478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70199 -0.00149 0.00000 -0.00809 -0.00809 2.69390 R2 2.69270 0.00047 0.00000 -0.00027 -0.00027 2.69243 R3 4.46245 -0.00084 0.00000 -0.06305 -0.06309 4.39936 R4 4.39872 0.00024 0.00000 0.13057 0.13079 4.52951 R5 2.72225 0.01078 0.00000 0.06046 0.06032 2.78257 R6 2.76906 -0.00373 0.00000 -0.03494 -0.03493 2.73413 R7 2.60362 0.00125 0.00000 -0.00622 -0.00589 2.59774 R8 2.76837 -0.00413 0.00000 -0.03619 -0.03620 2.73217 R9 2.60028 0.00346 0.00000 0.00219 0.00171 2.60199 R10 2.05924 0.00031 0.00000 -0.00040 -0.00040 2.05884 R11 2.53259 0.01765 0.00000 0.05214 0.05213 2.58471 R12 2.05970 0.00029 0.00000 -0.00127 -0.00127 2.05843 R13 2.75149 -0.00322 0.00000 -0.03367 -0.03368 2.71781 R14 2.05971 0.00028 0.00000 -0.00112 -0.00112 2.05859 R15 2.53334 0.01698 0.00000 0.05027 0.05028 2.58362 R16 2.05961 0.00026 0.00000 -0.00075 -0.00075 2.05887 R17 2.04630 0.00000 0.00000 0.00174 0.00174 2.04804 R18 2.05163 0.00048 0.00000 0.00566 0.00566 2.05729 R19 2.05635 -0.00026 0.00000 -0.00111 -0.00111 2.05525 R20 2.04847 0.00009 0.00000 -0.00328 -0.00328 2.04519 A1 2.20905 0.00167 0.00000 0.02893 0.03088 2.23993 A2 1.85604 0.00016 0.00000 0.04090 0.04044 1.89648 A3 1.84326 -0.00002 0.00000 0.07774 0.07714 1.92040 A4 2.01701 -0.00215 0.00000 -0.05957 -0.06229 1.95472 A5 2.04109 -0.00219 0.00000 -0.09527 -0.09665 1.94443 A6 1.27490 0.00301 0.00000 -0.00307 -0.00397 1.27094 A7 2.06012 0.00100 0.00000 -0.00129 -0.00147 2.05866 A8 2.08721 -0.00084 0.00000 -0.00735 -0.00700 2.08021 A9 2.12096 -0.00024 0.00000 0.00688 0.00669 2.12764 A10 2.06523 0.00049 0.00000 -0.00542 -0.00540 2.05983 A11 2.07931 -0.00037 0.00000 -0.00608 -0.00679 2.07252 A12 2.12684 -0.00026 0.00000 0.00481 0.00459 2.13142 A13 2.04232 -0.00055 0.00000 0.00794 0.00794 2.05026 A14 2.11278 0.00018 0.00000 0.00594 0.00593 2.11871 A15 2.12792 0.00037 0.00000 -0.01391 -0.01390 2.11402 A16 2.12720 0.00084 0.00000 -0.01019 -0.01019 2.11701 A17 2.10614 -0.00081 0.00000 -0.00164 -0.00165 2.10450 A18 2.04983 -0.00002 0.00000 0.01182 0.01182 2.06165 A19 2.04952 0.00004 0.00000 0.01194 0.01193 2.06145 A20 2.10691 -0.00092 0.00000 -0.00213 -0.00212 2.10479 A21 2.12674 0.00088 0.00000 -0.00982 -0.00983 2.11691 A22 2.11449 0.00007 0.00000 0.00451 0.00455 2.11904 A23 2.04167 -0.00046 0.00000 0.00915 0.00913 2.05080 A24 2.12694 0.00039 0.00000 -0.01369 -0.01371 2.11323 A25 1.57629 0.00095 0.00000 0.03745 0.03752 1.61381 A26 1.95960 0.00132 0.00000 0.02873 0.02802 1.98762 A27 1.46488 -0.00096 0.00000 -0.02360 -0.02342 1.44147 A28 2.12369 -0.00096 0.00000 0.00309 0.00138 2.12507 A29 2.15033 0.00086 0.00000 -0.00401 -0.00376 2.14657 A30 1.96398 -0.00026 0.00000 -0.01430 -0.01414 1.94984 A31 1.58697 0.00013 0.00000 0.00451 0.00480 1.59178 A32 1.47498 -0.00074 0.00000 -0.02057 -0.02040 1.45458 A33 1.96984 0.00107 0.00000 0.00220 0.00149 1.97133 A34 2.15931 -0.00012 0.00000 -0.01553 -0.01579 2.14352 A35 2.11806 -0.00001 0.00000 0.01655 0.01673 2.13479 A36 1.95088 -0.00005 0.00000 0.00168 0.00166 1.95254 D1 -2.67599 -0.00045 0.00000 -0.06674 -0.06717 -2.74316 D2 1.43018 -0.00024 0.00000 -0.09736 -0.09847 1.33171 D3 -0.52266 0.00036 0.00000 -0.07392 -0.07454 -0.59720 D4 1.05988 -0.00078 0.00000 -0.09401 -0.09266 0.96722 D5 -1.11714 -0.00057 0.00000 -0.12463 -0.12395 -1.24109 D6 -3.06998 0.00003 0.00000 -0.10119 -0.10002 3.11319 D7 -0.89997 0.00020 0.00000 0.00561 0.00515 -0.89482 D8 -3.07699 0.00041 0.00000 -0.02500 -0.02614 -3.10313 D9 1.25336 0.00102 0.00000 -0.00156 -0.00221 1.25114 D10 2.70143 -0.00012 0.00000 0.00999 0.01048 2.71191 D11 0.54083 -0.00002 0.00000 0.02516 0.02595 0.56678 D12 -1.40248 0.00028 0.00000 0.03174 0.03247 -1.37001 D13 -1.02103 -0.00011 0.00000 0.04214 0.04055 -0.98048 D14 3.10155 -0.00001 0.00000 0.05731 0.05602 -3.12561 D15 1.15824 0.00029 0.00000 0.06389 0.06254 1.22078 D16 0.90855 -0.00096 0.00000 -0.01363 -0.01366 0.89489 D17 -1.25205 -0.00085 0.00000 0.00154 0.00181 -1.25024 D18 3.08782 -0.00056 0.00000 0.00812 0.00834 3.09616 D19 -0.00527 0.00020 0.00000 0.01725 0.01713 0.01187 D20 2.97491 -0.00078 0.00000 -0.02761 -0.02731 2.94759 D21 -2.96515 0.00075 0.00000 0.02713 0.02682 -2.93833 D22 0.01502 -0.00023 0.00000 -0.01773 -0.01763 -0.00260 D23 0.03130 0.00007 0.00000 -0.01039 -0.01033 0.02098 D24 -3.12429 0.00006 0.00000 -0.01268 -0.01267 -3.13697 D25 2.98748 -0.00055 0.00000 -0.02205 -0.02182 2.96567 D26 -0.16811 -0.00056 0.00000 -0.02435 -0.02417 -0.19228 D27 0.79363 -0.00170 0.00000 0.02350 0.02369 0.81732 D28 2.82991 0.00026 0.00000 0.08540 0.08554 2.91545 D29 -0.65411 -0.00112 0.00000 0.02679 0.02692 -0.62718 D30 -2.15974 -0.00126 0.00000 0.03468 0.03472 -2.12502 D31 -0.12346 0.00070 0.00000 0.09658 0.09657 -0.02688 D32 2.67571 -0.00068 0.00000 0.03797 0.03795 2.71367 D33 3.13606 -0.00038 0.00000 -0.01267 -0.01255 3.12351 D34 -0.02440 -0.00035 0.00000 -0.01489 -0.01474 -0.03914 D35 0.16051 0.00063 0.00000 0.03457 0.03463 0.19514 D36 -2.99995 0.00066 0.00000 0.03235 0.03244 -2.96750 D37 -0.82762 0.00231 0.00000 0.04502 0.04432 -0.78329 D38 0.63875 0.00152 0.00000 0.02411 0.02396 0.66271 D39 -2.88194 0.00092 0.00000 0.03360 0.03318 -2.84876 D40 2.14663 0.00137 0.00000 -0.00252 -0.00305 2.14358 D41 -2.67019 0.00058 0.00000 -0.02343 -0.02342 -2.69360 D42 0.09230 -0.00002 0.00000 -0.01393 -0.01419 0.07812 D43 -3.11821 0.00007 0.00000 0.00266 0.00269 -3.11552 D44 0.02897 0.00020 0.00000 0.00475 0.00478 0.03375 D45 0.00358 0.00009 0.00000 0.00059 0.00067 0.00425 D46 -3.13243 0.00022 0.00000 0.00267 0.00276 -3.12967 D47 3.13206 -0.00006 0.00000 0.00156 0.00160 3.13366 D48 -0.00247 0.00007 0.00000 0.00282 0.00283 0.00037 D49 -0.00419 0.00006 0.00000 0.00362 0.00369 -0.00050 D50 -3.13872 0.00019 0.00000 0.00488 0.00492 -3.13379 D51 -0.02815 -0.00018 0.00000 0.00015 0.00024 -0.02791 D52 3.12814 -0.00016 0.00000 0.00236 0.00248 3.13062 D53 3.12083 -0.00005 0.00000 0.00138 0.00142 3.12225 D54 -0.00607 -0.00003 0.00000 0.00359 0.00366 -0.00241 Item Value Threshold Converged? Maximum Force 0.017653 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.184568 0.001800 NO RMS Displacement 0.039268 0.001200 NO Predicted change in Energy=-2.205771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585501 -0.028126 0.732941 2 8 0 2.958094 -0.039305 0.348157 3 8 0 1.035626 -0.065121 2.046809 4 6 0 -0.795764 -0.713791 -0.468790 5 6 0 -0.820559 0.758159 -0.438461 6 6 0 -1.991612 1.406609 0.107881 7 1 0 -1.993257 2.495566 0.141883 8 6 0 -3.068367 0.684058 0.542986 9 1 0 -3.959433 1.175121 0.932061 10 6 0 -3.047869 -0.753535 0.506363 11 1 0 -3.924275 -1.288821 0.869801 12 6 0 -1.951763 -1.422102 0.036489 13 1 0 -1.923786 -2.511030 0.014658 14 6 0 0.384578 -1.358671 -0.752727 15 1 0 0.507535 -2.422598 -0.586845 16 1 0 1.113093 -0.975180 -1.465050 17 6 0 0.344956 1.445488 -0.693487 18 1 0 1.066920 1.124626 -1.440928 19 1 0 0.470095 2.488649 -0.433747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425550 0.000000 3 O 1.424774 2.565535 0.000000 4 C 2.754037 3.900485 3.178522 0.000000 5 C 2.789186 3.941185 3.209327 1.472472 0.000000 6 C 3.904472 5.162169 3.884533 2.501739 1.445801 7 H 4.418810 5.566327 4.399999 3.479495 2.174995 8 C 4.711877 6.072845 4.434581 2.853489 2.453848 9 H 5.677478 7.047550 5.266068 3.941977 3.450322 10 C 4.695282 6.050350 4.418350 2.454481 2.852861 11 H 5.653823 7.014299 5.242461 3.451096 3.941412 12 C 3.865288 5.110377 3.848022 1.446840 2.501747 13 H 4.358422 5.482098 4.343988 2.176287 3.479947 14 C 2.328042 3.094456 3.151911 1.374663 2.456032 15 H 2.938935 3.543946 3.573894 2.152335 3.450082 16 H 2.439518 2.750930 3.628687 2.169007 2.792375 17 C 2.396913 3.180900 3.204402 2.452391 1.376912 18 H 2.514652 2.851684 3.685213 2.791849 2.168367 19 H 2.989892 3.632088 3.604820 3.443726 2.158797 6 7 8 9 10 6 C 0.000000 7 H 1.089489 0.000000 8 C 1.367771 2.144367 0.000000 9 H 2.145969 2.496759 1.089276 0.000000 10 C 2.437352 3.435361 1.438205 2.175289 0.000000 11 H 3.403094 4.310484 2.175232 2.464979 1.089360 12 C 2.829892 3.919305 2.437058 3.402699 1.367191 13 H 3.919335 5.008694 3.434790 4.309664 2.143391 14 C 3.746158 4.616230 4.215975 5.303683 3.705832 15 H 4.625062 5.565370 4.869795 5.933335 4.076980 16 H 4.217371 4.927243 4.926448 6.008366 4.609685 17 C 2.470477 2.695876 3.709369 4.609043 4.217417 18 H 3.439904 3.708025 4.607669 5.558584 4.924522 19 H 2.743022 2.529723 4.090388 4.817832 4.875616 11 12 13 14 15 11 H 0.000000 12 C 2.145454 0.000000 13 H 2.495400 1.089506 0.000000 14 C 4.604747 2.466856 2.691720 0.000000 15 H 4.800855 2.727212 2.506182 1.083778 0.000000 16 H 5.561022 3.442049 3.710930 1.088670 1.798044 17 C 5.305342 3.745779 4.615485 2.805065 3.872970 18 H 6.006348 4.216756 4.927581 2.665704 3.691229 19 H 5.939612 4.623904 5.561342 3.861468 4.913775 16 17 18 19 16 H 0.000000 17 C 2.654238 0.000000 18 H 2.100453 1.087590 0.000000 19 H 3.670851 1.082270 1.797546 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 16 0 1.805901 -0.006967 0.369484 2 8 0 3.151340 -0.008785 -0.101668 3 8 0 1.340789 -0.049419 1.715533 4 6 0 -0.642484 -0.706103 -0.679962 5 6 0 -0.674577 0.765612 -0.645358 6 6 0 -1.812646 1.405740 -0.024571 7 1 0 -1.818990 2.494613 0.011511 8 6 0 -2.855034 0.675665 0.476645 9 1 0 -3.722678 1.160436 0.922416 10 6 0 -2.827844 -0.761711 0.436097 11 1 0 -3.676020 -1.303136 0.853426 12 6 0 -1.759589 -1.422549 -0.103656 13 1 0 -1.726194 -2.511243 -0.129263 14 6 0 0.521491 -1.342989 -1.039457 15 1 0 0.661431 -2.406349 -0.883711 16 1 0 1.200884 -0.953789 -1.795864 17 6 0 0.468043 1.460769 -0.972559 18 1 0 1.143107 1.145641 -1.764919 19 1 0 0.602844 2.504326 -0.719328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099658 0.7052766 0.6590652 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 338.0479862619 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.021992 0.003611 -0.005648 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496937444575E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-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 16 -0.002657697 0.001894232 -0.000321109 2 8 -0.000503581 0.000137373 -0.000478792 3 8 0.000857615 -0.000097170 0.000384506 4 6 0.000407565 0.010068166 -0.000044986 5 6 0.007488496 -0.008962495 0.001540204 6 6 -0.013166461 -0.003721021 0.004296136 7 1 -0.000255102 0.000005588 0.000142532 8 6 0.009079807 0.009696526 -0.003527329 9 1 0.000251137 0.000224675 -0.000014658 10 6 0.008796790 -0.008843156 -0.003802669 11 1 0.000217453 -0.000200751 -0.000094329 12 6 -0.012307147 0.003219194 0.004173836 13 1 -0.000198369 -0.000008243 0.000109020 14 6 0.002611156 -0.000047378 -0.002884965 15 1 0.000058310 0.000495697 0.001472368 16 1 -0.000381471 -0.001857479 -0.001346003 17 6 0.000260877 -0.002478508 -0.001369433 18 1 0.000517379 0.000690211 0.001289678 19 1 -0.001076759 -0.000215462 0.000475993 ------------------------------------------------------------------- Cartesian Forces: Max 0.013166461 RMS 0.004254128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011681327 RMS 0.001906047 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 --- -0.06669 0.00102 0.00481 0.00929 0.01115 Eigenvalues --- 0.01169 0.01252 0.01615 0.01728 0.02205 Eigenvalues --- 0.02277 0.02647 0.02737 0.02854 0.02963 Eigenvalues --- 0.03362 0.03495 0.03548 0.04191 0.04568 Eigenvalues --- 0.04885 0.05125 0.05201 0.06253 0.09828 Eigenvalues --- 0.10301 0.10629 0.10908 0.11402 0.11516 Eigenvalues --- 0.14945 0.15329 0.15988 0.25712 0.25766 Eigenvalues --- 0.26162 0.26289 0.27000 0.27021 0.27666 Eigenvalues --- 0.28127 0.30413 0.37286 0.39925 0.47022 Eigenvalues --- 0.50006 0.51261 0.51958 0.53530 0.54257 Eigenvalues --- 0.70641 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 -0.63450 -0.55713 0.21377 0.20819 0.17465 D32 A32 D29 D30 D11 1 -0.15392 0.14820 -0.14726 -0.08462 0.08423 RFO step: Lambda0=2.348593111D-06 Lambda=-1.80036612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03978563 RMS(Int)= 0.00112029 Iteration 2 RMS(Cart)= 0.00112586 RMS(Int)= 0.00020086 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00020086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69390 -0.00036 0.00000 0.00287 0.00287 2.69677 R2 2.69243 0.00003 0.00000 -0.00037 -0.00037 2.69206 R3 4.39936 0.00032 0.00000 0.05682 0.05697 4.45633 R4 4.52951 -0.00289 0.00000 -0.04776 -0.04782 4.48169 R5 2.78257 -0.00682 0.00000 -0.02309 -0.02317 2.75940 R6 2.73413 0.00390 0.00000 0.01579 0.01577 2.74990 R7 2.59774 0.00256 0.00000 0.00425 0.00420 2.60194 R8 2.73217 0.00457 0.00000 0.01800 0.01801 2.75017 R9 2.60199 -0.00164 0.00000 -0.00066 -0.00068 2.60131 R10 2.05884 0.00001 0.00000 0.00054 0.00054 2.05938 R11 2.58471 -0.01168 0.00000 -0.02029 -0.02028 2.56444 R12 2.05843 -0.00011 0.00000 0.00040 0.00040 2.05884 R13 2.71781 0.00399 0.00000 0.01413 0.01414 2.73195 R14 2.05859 -0.00011 0.00000 0.00031 0.00031 2.05890 R15 2.58362 -0.01096 0.00000 -0.01910 -0.01910 2.56451 R16 2.05887 0.00000 0.00000 0.00055 0.00055 2.05942 R17 2.04804 -0.00025 0.00000 -0.00015 -0.00015 2.04789 R18 2.05729 -0.00003 0.00000 -0.00411 -0.00411 2.05318 R19 2.05525 -0.00075 0.00000 -0.00149 -0.00149 2.05375 R20 2.04519 -0.00022 0.00000 0.00229 0.00229 2.04748 A1 2.23993 -0.00022 0.00000 -0.01048 -0.00983 2.23010 A2 1.89648 -0.00002 0.00000 -0.02570 -0.02576 1.87071 A3 1.92040 -0.00010 0.00000 -0.05445 -0.05451 1.86588 A4 1.95472 0.00034 0.00000 0.02993 0.02890 1.98362 A5 1.94443 0.00039 0.00000 0.05973 0.05926 2.00369 A6 1.27094 -0.00047 0.00000 0.01016 0.00972 1.28065 A7 2.05866 -0.00039 0.00000 0.00041 0.00049 2.05914 A8 2.08021 -0.00024 0.00000 0.00934 0.00922 2.08944 A9 2.12764 0.00069 0.00000 -0.00985 -0.00981 2.11784 A10 2.05983 -0.00061 0.00000 -0.00020 -0.00028 2.05955 A11 2.07252 0.00160 0.00000 0.01771 0.01755 2.09007 A12 2.13142 -0.00086 0.00000 -0.01298 -0.01299 2.11844 A13 2.05026 0.00027 0.00000 -0.00486 -0.00486 2.04540 A14 2.11871 0.00006 0.00000 0.00018 0.00019 2.11890 A15 2.11402 -0.00033 0.00000 0.00468 0.00468 2.11869 A16 2.11701 -0.00058 0.00000 0.00509 0.00509 2.12210 A17 2.10450 0.00052 0.00000 -0.00018 -0.00018 2.10432 A18 2.06165 0.00006 0.00000 -0.00490 -0.00490 2.05675 A19 2.06145 0.00005 0.00000 -0.00478 -0.00477 2.05668 A20 2.10479 0.00050 0.00000 -0.00025 -0.00027 2.10453 A21 2.11691 -0.00055 0.00000 0.00504 0.00505 2.12196 A22 2.11904 -0.00007 0.00000 0.00009 0.00005 2.11908 A23 2.05080 0.00027 0.00000 -0.00545 -0.00543 2.04537 A24 2.11323 -0.00020 0.00000 0.00534 0.00536 2.11859 A25 1.61381 -0.00143 0.00000 -0.00700 -0.00720 1.60661 A26 1.98762 -0.00031 0.00000 -0.02203 -0.02238 1.96524 A27 1.44147 0.00185 0.00000 0.01207 0.01232 1.45379 A28 2.12507 0.00043 0.00000 -0.00946 -0.00978 2.11529 A29 2.14657 0.00015 0.00000 0.01448 0.01446 2.16102 A30 1.94984 -0.00055 0.00000 0.00348 0.00352 1.95336 A31 1.59178 -0.00047 0.00000 0.00627 0.00648 1.59825 A32 1.45458 0.00017 0.00000 -0.01506 -0.01515 1.43943 A33 1.97133 0.00007 0.00000 0.00878 0.00881 1.98015 A34 2.14352 0.00065 0.00000 0.01374 0.01371 2.15723 A35 2.13479 -0.00047 0.00000 -0.01359 -0.01363 2.12116 A36 1.95254 -0.00001 0.00000 0.00103 0.00110 1.95364 D1 -2.74316 0.00025 0.00000 0.07355 0.07344 -2.66973 D2 1.33171 0.00070 0.00000 0.09698 0.09670 1.42841 D3 -0.59720 0.00053 0.00000 0.08865 0.08847 -0.50873 D4 0.96722 0.00022 0.00000 0.08609 0.08651 1.05374 D5 -1.24109 0.00067 0.00000 0.10952 0.10978 -1.13131 D6 3.11319 0.00049 0.00000 0.10119 0.10154 -3.06845 D7 -0.89482 0.00002 0.00000 0.02324 0.02320 -0.87162 D8 -3.10313 0.00047 0.00000 0.04668 0.04646 -3.05667 D9 1.25114 0.00029 0.00000 0.03834 0.03823 1.28937 D10 2.71191 0.00011 0.00000 -0.03289 -0.03276 2.67915 D11 0.56678 -0.00059 0.00000 -0.04672 -0.04653 0.52025 D12 -1.37001 -0.00066 0.00000 -0.04201 -0.04176 -1.41177 D13 -0.98048 0.00010 0.00000 -0.04422 -0.04476 -1.02524 D14 -3.12561 -0.00060 0.00000 -0.05805 -0.05853 3.09904 D15 1.22078 -0.00066 0.00000 -0.05334 -0.05376 1.16702 D16 0.89489 0.00025 0.00000 -0.02032 -0.02016 0.87473 D17 -1.25024 -0.00045 0.00000 -0.03415 -0.03394 -1.28417 D18 3.09616 -0.00052 0.00000 -0.02944 -0.02917 3.06699 D19 0.01187 -0.00041 0.00000 -0.01091 -0.01083 0.00103 D20 2.94759 0.00016 0.00000 0.01121 0.01160 2.95919 D21 -2.93833 -0.00082 0.00000 -0.00923 -0.00918 -2.94751 D22 -0.00260 -0.00025 0.00000 0.01289 0.01325 0.01065 D23 0.02098 0.00004 0.00000 0.00931 0.00930 0.03028 D24 -3.13697 0.00000 0.00000 0.00750 0.00750 -3.12946 D25 2.96567 0.00034 0.00000 0.00985 0.00985 2.97551 D26 -0.19228 0.00031 0.00000 0.00804 0.00805 -0.18422 D27 0.81732 0.00046 0.00000 -0.03496 -0.03471 0.78261 D28 2.91545 -0.00081 0.00000 -0.07147 -0.07134 2.84411 D29 -0.62718 -0.00082 0.00000 -0.04425 -0.04414 -0.67132 D30 -2.12502 0.00016 0.00000 -0.03450 -0.03427 -2.15928 D31 -0.02688 -0.00111 0.00000 -0.07100 -0.07089 -0.09778 D32 2.71367 -0.00112 0.00000 -0.04378 -0.04369 2.66997 D33 3.12351 0.00036 0.00000 0.00704 0.00700 3.13051 D34 -0.03914 0.00054 0.00000 0.00734 0.00729 -0.03185 D35 0.19514 -0.00054 0.00000 -0.01976 -0.01966 0.17549 D36 -2.96750 -0.00036 0.00000 -0.01946 -0.01936 -2.98687 D37 -0.78329 -0.00088 0.00000 -0.00672 -0.00668 -0.78998 D38 0.66271 -0.00102 0.00000 -0.02142 -0.02142 0.64129 D39 -2.84876 -0.00045 0.00000 -0.01721 -0.01723 -2.86599 D40 2.14358 -0.00024 0.00000 0.01814 0.01826 2.16184 D41 -2.69360 -0.00037 0.00000 0.00343 0.00352 -2.69008 D42 0.07812 0.00019 0.00000 0.00765 0.00771 0.08583 D43 -3.11552 -0.00023 0.00000 -0.00026 -0.00022 -3.11574 D44 0.03375 -0.00029 0.00000 -0.00170 -0.00166 0.03208 D45 0.00425 -0.00003 0.00000 -0.00006 -0.00003 0.00422 D46 -3.12967 -0.00010 0.00000 -0.00151 -0.00147 -3.13114 D47 3.13366 0.00007 0.00000 0.00119 0.00120 3.13486 D48 0.00037 -0.00008 0.00000 -0.00033 -0.00031 0.00006 D49 -0.00050 0.00001 0.00000 -0.00025 -0.00023 -0.00073 D50 -3.13379 -0.00014 0.00000 -0.00177 -0.00173 -3.13552 D51 -0.02791 0.00019 0.00000 -0.00372 -0.00372 -0.03163 D52 3.13062 0.00021 0.00000 -0.00175 -0.00175 3.12887 D53 3.12225 0.00003 0.00000 -0.00525 -0.00523 3.11702 D54 -0.00241 0.00005 0.00000 -0.00327 -0.00326 -0.00567 Item Value Threshold Converged? Maximum Force 0.011681 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.223063 0.001800 NO RMS Displacement 0.039824 0.001200 NO Predicted change in Energy=-9.978863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.601756 -0.004300 0.727474 2 8 0 2.947437 0.024953 0.253326 3 8 0 1.153666 -0.069392 2.078175 4 6 0 -0.798911 -0.714799 -0.464745 5 6 0 -0.811230 0.744656 -0.419358 6 6 0 -1.994492 1.401699 0.115592 7 1 0 -1.985278 2.490789 0.153150 8 6 0 -3.073653 0.689311 0.527266 9 1 0 -3.970108 1.179099 0.906034 10 6 0 -3.061760 -0.755608 0.481684 11 1 0 -3.949636 -1.282943 0.829039 12 6 0 -1.971314 -1.423056 0.026587 13 1 0 -1.943694 -2.512117 -0.002481 14 6 0 0.374404 -1.379093 -0.743784 15 1 0 0.488986 -2.433555 -0.521566 16 1 0 1.105332 -1.036045 -1.470791 17 6 0 0.347046 1.445636 -0.668200 18 1 0 1.086459 1.143325 -1.405091 19 1 0 0.444701 2.491437 -0.402319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427070 0.000000 3 O 1.424576 2.560584 0.000000 4 C 2.772977 3.885612 3.270405 0.000000 5 C 2.774646 3.885621 3.280421 1.460213 0.000000 6 C 3.909505 5.131964 3.990831 2.499154 1.455330 7 H 4.407054 5.515620 4.484776 3.473479 2.180627 8 C 4.730817 6.063822 4.566308 2.851327 2.453104 9 H 5.698946 7.043473 5.402379 3.939845 3.453102 10 C 4.730038 6.063981 4.559549 2.453137 2.850887 11 H 5.697649 7.043554 5.392285 3.453076 3.939448 12 C 3.907806 5.132471 3.975792 1.455186 2.498728 13 H 4.403657 5.515915 4.459784 2.180497 3.473159 14 C 2.358188 3.096138 3.207183 1.376887 2.453832 15 H 2.949515 3.562120 3.576272 2.148495 3.435409 16 H 2.478569 2.737087 3.678575 2.177491 2.819507 17 C 2.371606 3.103157 3.238598 2.453995 1.376552 18 H 2.475966 2.732095 3.688949 2.809181 2.175277 19 H 2.973871 3.574507 3.635014 3.439537 2.151486 6 7 8 9 10 6 C 0.000000 7 H 1.089777 0.000000 8 C 1.357041 2.137720 0.000000 9 H 2.139488 2.495379 1.089490 0.000000 10 C 2.434555 3.435963 1.445687 2.179050 0.000000 11 H 3.396895 4.307735 2.179036 2.463330 1.089524 12 C 2.826252 3.915916 2.434734 3.397030 1.357082 13 H 3.915926 5.005499 3.436071 4.307763 2.137711 14 C 3.752732 4.620453 4.216986 5.304812 3.701044 15 H 4.613329 5.552152 4.852293 5.913783 4.053371 16 H 4.250661 4.962622 4.942975 6.026297 4.610364 17 C 2.469627 2.684529 3.701668 4.602941 4.217542 18 H 3.445503 3.698560 4.609411 5.559807 4.936961 19 H 2.721290 2.492657 4.060861 4.787959 4.860044 11 12 13 14 15 11 H 0.000000 12 C 2.139467 0.000000 13 H 2.495215 1.089798 0.000000 14 C 4.602211 2.469372 2.684558 0.000000 15 H 4.780106 2.715632 2.488685 1.083697 0.000000 16 H 5.559036 3.443497 3.692057 1.086497 1.798317 17 C 5.305501 3.753254 4.621090 2.825873 3.884555 18 H 6.019998 4.240990 4.950899 2.703136 3.732514 19 H 5.922194 4.619994 5.558763 3.886199 4.926634 16 17 18 19 16 H 0.000000 17 C 2.716227 0.000000 18 H 2.180442 1.086799 0.000000 19 H 3.744489 1.083480 1.798558 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 16 0 1.813794 -0.002190 0.365782 2 8 0 3.125848 0.010840 -0.195354 3 8 0 1.454353 -0.040571 1.743732 4 6 0 -0.662673 -0.720027 -0.654620 5 6 0 -0.665317 0.740053 -0.635088 6 6 0 -1.808192 1.413348 -0.036341 7 1 0 -1.791557 2.502864 -0.019283 8 6 0 -2.861497 0.714652 0.457554 9 1 0 -3.729118 1.216280 0.884862 10 6 0 -2.859223 -0.730895 0.437591 11 1 0 -3.724994 -1.246821 0.851505 12 6 0 -1.803813 -1.412633 -0.075258 13 1 0 -1.783138 -2.502180 -0.086243 14 6 0 0.486914 -1.395944 -0.997262 15 1 0 0.610893 -2.446912 -0.763820 16 1 0 1.170494 -1.070148 -1.776397 17 6 0 0.477489 1.429795 -0.971463 18 1 0 1.165933 1.110120 -1.749271 19 1 0 0.597051 2.479597 -0.731569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072322 0.6978305 0.6517320 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 337.4914080555 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.009553 -0.004670 0.003366 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406084611728E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-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 16 -0.000303059 -0.000197470 -0.000886710 2 8 -0.000648725 0.000033453 -0.000254139 3 8 -0.000661685 0.000219787 -0.000431512 4 6 0.001654864 0.000953008 0.001162577 5 6 0.001818388 -0.000326687 -0.000021686 6 6 -0.002027362 -0.000555004 0.000180520 7 1 -0.000053896 0.000029407 0.000045131 8 6 0.001355355 0.001659726 -0.000460641 9 1 0.000066920 0.000081005 0.000049957 10 6 0.001343363 -0.001603690 -0.000521764 11 1 0.000052207 -0.000078890 -0.000002441 12 6 -0.001922479 0.000498603 0.000443741 13 1 -0.000094824 -0.000035254 -0.000025831 14 6 0.000123748 0.001486527 0.000358933 15 1 -0.000172337 -0.000111057 -0.000217000 16 1 -0.000056922 -0.000187107 0.000107483 17 6 -0.000163754 -0.002260056 0.000211919 18 1 -0.000105245 0.000644813 -0.000011318 19 1 -0.000204555 -0.000251115 0.000272782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260056 RMS 0.000804056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719430 RMS 0.000414106 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06252 0.00400 0.00550 0.00812 0.01055 Eigenvalues --- 0.01152 0.01248 0.01625 0.01720 0.02178 Eigenvalues --- 0.02254 0.02650 0.02737 0.02872 0.02958 Eigenvalues --- 0.03379 0.03480 0.03537 0.04193 0.04542 Eigenvalues --- 0.04822 0.05125 0.05166 0.06177 0.09952 Eigenvalues --- 0.10411 0.10601 0.10908 0.11418 0.11528 Eigenvalues --- 0.14964 0.15331 0.16044 0.25712 0.25767 Eigenvalues --- 0.26166 0.26309 0.27008 0.27042 0.27681 Eigenvalues --- 0.28127 0.31202 0.37400 0.40298 0.47127 Eigenvalues --- 0.50005 0.51273 0.51996 0.53576 0.54259 Eigenvalues --- 0.70994 Eigenvectors required to have negative eigenvalues: R4 R3 D41 D38 A6 1 0.62435 0.55167 -0.21479 -0.20925 -0.18019 D29 D32 A32 D27 D30 1 0.17046 0.16909 -0.13711 0.09345 0.09207 RFO step: Lambda0=2.694690500D-05 Lambda=-1.37402426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01355371 RMS(Int)= 0.00008502 Iteration 2 RMS(Cart)= 0.00009858 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69677 -0.00053 0.00000 -0.00185 -0.00185 2.69492 R2 2.69206 -0.00021 0.00000 -0.00105 -0.00105 2.69100 R3 4.45633 -0.00139 0.00000 -0.01087 -0.01088 4.44545 R4 4.48169 -0.00142 0.00000 0.02331 0.02331 4.50500 R5 2.75940 -0.00099 0.00000 -0.00429 -0.00429 2.75511 R6 2.74990 0.00064 0.00000 0.00518 0.00518 2.75508 R7 2.60194 -0.00084 0.00000 -0.00391 -0.00392 2.59802 R8 2.75017 0.00062 0.00000 0.00614 0.00614 2.75631 R9 2.60131 -0.00154 0.00000 -0.00467 -0.00466 2.59665 R10 2.05938 0.00003 0.00000 0.00032 0.00032 2.05970 R11 2.56444 -0.00172 0.00000 -0.00599 -0.00599 2.55845 R12 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 R13 2.73195 0.00087 0.00000 0.00543 0.00543 2.73739 R14 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R15 2.56451 -0.00169 0.00000 -0.00612 -0.00611 2.55840 R16 2.05942 0.00003 0.00000 0.00030 0.00030 2.05972 R17 2.04789 0.00005 0.00000 0.00115 0.00115 2.04905 R18 2.05318 -0.00017 0.00000 -0.00020 -0.00020 2.05298 R19 2.05375 -0.00024 0.00000 -0.00257 -0.00257 2.05118 R20 2.04748 -0.00019 0.00000 0.00101 0.00101 2.04849 A1 2.23010 0.00055 0.00000 0.01135 0.01137 2.24147 A2 1.87071 -0.00010 0.00000 -0.00243 -0.00240 1.86831 A3 1.86588 -0.00011 0.00000 0.00468 0.00471 1.87059 A4 1.98362 -0.00025 0.00000 -0.00520 -0.00526 1.97836 A5 2.00369 -0.00041 0.00000 -0.01273 -0.01278 1.99092 A6 1.28065 0.00005 0.00000 -0.00258 -0.00262 1.27804 A7 2.05914 -0.00005 0.00000 0.00092 0.00093 2.06007 A8 2.08944 0.00017 0.00000 0.00043 0.00033 2.08976 A9 2.11784 -0.00007 0.00000 0.00052 0.00056 2.11840 A10 2.05955 -0.00006 0.00000 -0.00169 -0.00169 2.05786 A11 2.09007 0.00014 0.00000 0.00273 0.00264 2.09270 A12 2.11844 -0.00006 0.00000 -0.00304 -0.00302 2.11542 A13 2.04540 0.00006 0.00000 -0.00151 -0.00151 2.04389 A14 2.11890 0.00002 0.00000 0.00093 0.00092 2.11982 A15 2.11869 -0.00008 0.00000 0.00062 0.00063 2.11932 A16 2.12210 -0.00012 0.00000 0.00066 0.00066 2.12276 A17 2.10432 0.00005 0.00000 0.00017 0.00017 2.10449 A18 2.05675 0.00007 0.00000 -0.00082 -0.00082 2.05592 A19 2.05668 0.00008 0.00000 -0.00058 -0.00059 2.05610 A20 2.10453 0.00004 0.00000 -0.00021 -0.00022 2.10431 A21 2.12196 -0.00011 0.00000 0.00082 0.00081 2.12277 A22 2.11908 0.00001 0.00000 0.00012 0.00011 2.11919 A23 2.04537 0.00008 0.00000 -0.00088 -0.00088 2.04449 A24 2.11859 -0.00009 0.00000 0.00072 0.00073 2.11931 A25 1.60661 -0.00048 0.00000 -0.00254 -0.00257 1.60405 A26 1.96524 0.00030 0.00000 0.00701 0.00701 1.97226 A27 1.45379 0.00029 0.00000 0.00455 0.00457 1.45835 A28 2.11529 -0.00005 0.00000 -0.00039 -0.00036 2.11494 A29 2.16102 0.00014 0.00000 0.00406 0.00403 2.16505 A30 1.95336 -0.00009 0.00000 -0.00632 -0.00635 1.94701 A31 1.59825 -0.00027 0.00000 -0.00147 -0.00150 1.59676 A32 1.43943 0.00037 0.00000 -0.00594 -0.00586 1.43357 A33 1.98015 0.00003 0.00000 -0.00050 -0.00053 1.97962 A34 2.15723 0.00037 0.00000 0.01355 0.01350 2.17073 A35 2.12116 -0.00024 0.00000 -0.00870 -0.00869 2.11247 A36 1.95364 -0.00013 0.00000 -0.00076 -0.00079 1.95285 D1 -2.66973 0.00001 0.00000 -0.01034 -0.01032 -2.68005 D2 1.42841 0.00022 0.00000 -0.01091 -0.01091 1.41750 D3 -0.50873 0.00020 0.00000 -0.00612 -0.00613 -0.51486 D4 1.05374 -0.00046 0.00000 -0.01954 -0.01950 1.03424 D5 -1.13131 -0.00025 0.00000 -0.02011 -0.02009 -1.15140 D6 -3.06845 -0.00027 0.00000 -0.01531 -0.01531 -3.08376 D7 -0.87162 -0.00007 0.00000 -0.00539 -0.00534 -0.87696 D8 -3.05667 0.00014 0.00000 -0.00596 -0.00593 -3.06260 D9 1.28937 0.00012 0.00000 -0.00116 -0.00115 1.28823 D10 2.67915 0.00015 0.00000 -0.00818 -0.00819 2.67096 D11 0.52025 -0.00024 0.00000 -0.02240 -0.02239 0.49785 D12 -1.41177 -0.00026 0.00000 -0.01910 -0.01911 -1.43088 D13 -1.02524 0.00041 0.00000 0.00092 0.00089 -1.02435 D14 3.09904 0.00001 0.00000 -0.01330 -0.01332 3.08572 D15 1.16702 0.00000 0.00000 -0.01000 -0.01003 1.15699 D16 0.87473 0.00021 0.00000 -0.00385 -0.00386 0.87087 D17 -1.28417 -0.00018 0.00000 -0.01807 -0.01807 -1.30224 D18 3.06699 -0.00020 0.00000 -0.01478 -0.01478 3.05221 D19 0.00103 0.00005 0.00000 -0.00317 -0.00317 -0.00214 D20 2.95919 0.00015 0.00000 -0.01553 -0.01554 2.94365 D21 -2.94751 -0.00021 0.00000 -0.01386 -0.01388 -2.96139 D22 0.01065 -0.00011 0.00000 -0.02623 -0.02626 -0.01561 D23 0.03028 -0.00016 0.00000 -0.00252 -0.00252 0.02775 D24 -3.12946 -0.00013 0.00000 -0.00487 -0.00487 -3.13433 D25 2.97551 0.00013 0.00000 0.00835 0.00835 2.98387 D26 -0.18422 0.00016 0.00000 0.00600 0.00601 -0.17822 D27 0.78261 0.00025 0.00000 0.02269 0.02271 0.80531 D28 2.84411 0.00026 0.00000 0.02935 0.02936 2.87347 D29 -0.67132 0.00023 0.00000 0.01909 0.01910 -0.65222 D30 -2.15928 -0.00003 0.00000 0.01158 0.01159 -2.14770 D31 -0.09778 -0.00001 0.00000 0.01824 0.01823 -0.07954 D32 2.66997 -0.00005 0.00000 0.00798 0.00798 2.67795 D33 3.13051 0.00002 0.00000 0.00381 0.00382 3.13432 D34 -0.03185 0.00010 0.00000 0.00623 0.00624 -0.02561 D35 0.17549 -0.00011 0.00000 0.01575 0.01573 0.19122 D36 -2.98687 -0.00003 0.00000 0.01817 0.01815 -2.96871 D37 -0.78998 -0.00012 0.00000 0.01777 0.01776 -0.77221 D38 0.64129 0.00013 0.00000 0.00876 0.00872 0.65001 D39 -2.86599 0.00012 0.00000 0.02266 0.02264 -2.84335 D40 2.16184 -0.00001 0.00000 0.00515 0.00514 2.16698 D41 -2.69008 0.00024 0.00000 -0.00386 -0.00390 -2.69398 D42 0.08583 0.00023 0.00000 0.01004 0.01002 0.09585 D43 -3.11574 -0.00010 0.00000 -0.00407 -0.00407 -3.11982 D44 0.03208 -0.00013 0.00000 -0.00360 -0.00360 0.02848 D45 0.00422 -0.00001 0.00000 -0.00157 -0.00157 0.00265 D46 -3.13114 -0.00005 0.00000 -0.00110 -0.00110 -3.13224 D47 3.13486 0.00007 0.00000 0.00038 0.00038 3.13524 D48 0.00006 0.00002 0.00000 -0.00230 -0.00231 -0.00225 D49 -0.00073 0.00003 0.00000 0.00083 0.00083 0.00010 D50 -3.13552 -0.00002 0.00000 -0.00186 -0.00186 -3.13739 D51 -0.03163 0.00013 0.00000 0.00537 0.00537 -0.02626 D52 3.12887 0.00009 0.00000 0.00783 0.00784 3.13671 D53 3.11702 0.00008 0.00000 0.00259 0.00259 3.11961 D54 -0.00567 0.00004 0.00000 0.00505 0.00505 -0.00062 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.051633 0.001800 NO RMS Displacement 0.013555 0.001200 NO Predicted change in Energy=-5.598835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.600500 -0.017540 0.729886 2 8 0 2.946979 0.003200 0.260524 3 8 0 1.132382 -0.081706 2.073230 4 6 0 -0.794605 -0.711840 -0.461954 5 6 0 -0.810983 0.745646 -0.429274 6 6 0 -2.000004 1.403269 0.101014 7 1 0 -1.995483 2.492922 0.125827 8 6 0 -3.071564 0.691947 0.523804 9 1 0 -3.968855 1.180919 0.901728 10 6 0 -3.053287 -0.756182 0.493459 11 1 0 -3.937727 -1.283209 0.849979 12 6 0 -1.965245 -1.421657 0.039356 13 1 0 -1.934632 -2.510900 0.014562 14 6 0 0.375019 -1.374330 -0.750398 15 1 0 0.485747 -2.433208 -0.544871 16 1 0 1.105707 -1.030225 -1.476989 17 6 0 0.344834 1.449237 -0.668348 18 1 0 1.098596 1.161147 -1.394310 19 1 0 0.432334 2.492506 -0.387232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426091 0.000000 3 O 1.424017 2.566296 0.000000 4 C 2.763886 3.877204 3.246153 0.000000 5 C 2.782329 3.892214 3.274707 1.457944 0.000000 6 C 3.921455 5.143761 3.988311 2.498721 1.458576 7 H 4.427008 5.535774 4.494955 3.472476 2.182693 8 C 4.730119 6.063543 4.546693 2.850768 2.453868 9 H 5.699434 7.044638 5.384167 3.939292 3.454444 10 C 4.717969 6.052612 4.524425 2.452840 2.852166 11 H 5.682279 7.028619 5.352192 3.453527 3.940719 12 C 3.893958 5.119480 3.940483 1.457926 2.499827 13 H 4.384711 5.496482 4.421049 2.182509 3.473423 14 C 2.352429 3.087803 3.196459 1.374815 2.450310 15 H 2.950106 3.555616 3.578009 2.146925 3.435110 16 H 2.478033 2.734447 3.674841 2.177809 2.815160 17 C 2.383944 3.118490 3.237324 2.451770 1.374085 18 H 2.480608 2.737852 3.683701 2.821627 2.179548 19 H 2.985447 3.597176 3.629119 3.432024 2.144557 6 7 8 9 10 6 C 0.000000 7 H 1.089944 0.000000 8 C 1.353873 2.135380 0.000000 9 H 2.137044 2.493506 1.089519 0.000000 10 C 2.434471 3.436682 1.448562 2.181125 0.000000 11 H 3.396010 4.307653 2.181254 2.464867 1.089540 12 C 2.825812 3.915650 2.434328 3.395812 1.353847 13 H 3.915669 5.005428 3.436592 4.307510 2.135360 14 C 3.752425 4.619815 4.215688 5.303589 3.698996 15 H 4.616783 5.556356 4.854186 5.915914 4.051581 16 H 4.249403 4.959734 4.941522 6.024834 4.610314 17 C 2.468258 2.682737 3.696822 4.598375 4.214369 18 H 3.449049 3.695642 4.614059 5.563384 4.947520 19 H 2.709444 2.481436 4.043426 4.769920 4.845528 11 12 13 14 15 11 H 0.000000 12 C 2.137046 0.000000 13 H 2.493498 1.089955 0.000000 14 C 4.601010 2.470382 2.685413 0.000000 15 H 4.778622 2.715128 2.485405 1.084308 0.000000 16 H 5.560126 3.447211 3.696050 1.086391 1.794869 17 C 5.302067 3.752245 4.620067 2.824920 3.886963 18 H 6.031273 4.255983 4.966822 2.714190 3.743863 19 H 5.906280 4.609884 5.549597 3.884275 4.928524 16 17 18 19 16 H 0.000000 17 C 2.716718 0.000000 18 H 2.192942 1.085437 0.000000 19 H 3.748417 1.084016 1.797395 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 16 0 1.813571 -0.007554 0.369349 2 8 0 3.127024 0.014248 -0.185721 3 8 0 1.432958 -0.071211 1.740081 4 6 0 -0.652520 -0.705251 -0.665388 5 6 0 -0.668355 0.752241 -0.632705 6 6 0 -1.821497 1.409011 -0.027428 7 1 0 -1.816581 2.498686 -0.003693 8 6 0 -2.862843 0.696880 0.463937 9 1 0 -3.734483 1.185192 0.898502 10 6 0 -2.844973 -0.751251 0.433455 11 1 0 -3.704054 -1.278940 0.846520 12 6 0 -1.787688 -1.415922 -0.089290 13 1 0 -1.757543 -2.505150 -0.115267 14 6 0 0.496838 -1.366729 -1.028071 15 1 0 0.621724 -2.425337 -0.829382 16 1 0 1.178866 -1.022398 -1.800418 17 6 0 0.468907 1.456865 -0.946153 18 1 0 1.174694 1.169025 -1.718931 19 1 0 0.573178 2.500434 -0.671955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052938 0.6996515 0.6534338 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 337.6207752611 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008772 0.000842 -0.001821 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404794818519E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 16 -0.000325355 0.000205987 -0.000231967 2 8 -0.000243339 0.000051250 -0.000021516 3 8 -0.000118870 0.000099184 -0.000117584 4 6 -0.000174318 -0.001091315 -0.000159544 5 6 0.000409590 0.001119648 0.001969398 6 6 0.000850405 0.000491906 -0.000834801 7 1 0.000043315 0.000005574 -0.000025807 8 6 -0.000690183 -0.000713535 0.000429339 9 1 -0.000054180 -0.000060163 0.000020947 10 6 -0.000929608 0.000784717 0.000294494 11 1 -0.000042223 0.000066841 0.000056204 12 6 0.001054467 -0.000452601 -0.000934076 13 1 0.000137786 -0.000004048 0.000095207 14 6 0.000002556 -0.000707944 -0.000739313 15 1 0.000054052 0.000103586 0.000379474 16 1 -0.000012976 0.000190669 0.000091152 17 6 0.000113335 -0.000142728 0.000082660 18 1 -0.000148638 -0.000036416 -0.000026122 19 1 0.000074185 0.000089388 -0.000328145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969398 RMS 0.000511608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210019 RMS 0.000243104 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05991 0.00340 0.00532 0.00999 0.01060 Eigenvalues --- 0.01157 0.01248 0.01624 0.01913 0.02251 Eigenvalues --- 0.02462 0.02675 0.02747 0.02944 0.02969 Eigenvalues --- 0.03382 0.03478 0.03589 0.04189 0.04531 Eigenvalues --- 0.04710 0.05123 0.05177 0.06088 0.09950 Eigenvalues --- 0.10414 0.10614 0.10908 0.11419 0.11528 Eigenvalues --- 0.14961 0.15330 0.16044 0.25712 0.25768 Eigenvalues --- 0.26166 0.26322 0.27010 0.27039 0.27685 Eigenvalues --- 0.28128 0.31580 0.37381 0.40308 0.47134 Eigenvalues --- 0.50005 0.51274 0.51996 0.53580 0.54265 Eigenvalues --- 0.71151 Eigenvectors required to have negative eigenvalues: R4 R3 D38 D41 A6 1 0.60245 0.56924 -0.22699 -0.21393 -0.17825 D32 D29 A32 A27 D30 1 0.17661 0.17283 -0.12829 -0.09122 0.08490 RFO step: Lambda0=4.579978089D-06 Lambda=-6.31206184D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00644279 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69492 -0.00022 0.00000 -0.00032 -0.00032 2.69461 R2 2.69100 -0.00008 0.00000 -0.00015 -0.00015 2.69085 R3 4.44545 -0.00002 0.00000 0.01758 0.01758 4.46303 R4 4.50500 -0.00053 0.00000 -0.01223 -0.01224 4.49276 R5 2.75511 0.00115 0.00000 0.00227 0.00227 2.75739 R6 2.75508 -0.00042 0.00000 -0.00171 -0.00171 2.75338 R7 2.59802 -0.00004 0.00000 0.00026 0.00027 2.59829 R8 2.75631 -0.00030 0.00000 -0.00208 -0.00208 2.75423 R9 2.59665 -0.00017 0.00000 -0.00036 -0.00036 2.59628 R10 2.05970 0.00001 0.00000 -0.00003 -0.00003 2.05966 R11 2.55845 0.00101 0.00000 0.00214 0.00214 2.56059 R12 2.05889 0.00002 0.00000 0.00001 0.00001 2.05890 R13 2.73739 -0.00023 0.00000 -0.00147 -0.00147 2.73592 R14 2.05893 0.00002 0.00000 -0.00003 -0.00003 2.05890 R15 2.55840 0.00121 0.00000 0.00248 0.00248 2.56088 R16 2.05972 0.00001 0.00000 -0.00002 -0.00002 2.05969 R17 2.04905 -0.00002 0.00000 -0.00077 -0.00077 2.04828 R18 2.05298 -0.00001 0.00000 -0.00065 -0.00065 2.05233 R19 2.05118 -0.00008 0.00000 0.00041 0.00041 2.05159 R20 2.04849 0.00001 0.00000 -0.00003 -0.00003 2.04847 A1 2.24147 0.00020 0.00000 0.00166 0.00165 2.24312 A2 1.86831 -0.00024 0.00000 -0.00343 -0.00342 1.86489 A3 1.87059 -0.00017 0.00000 -0.00109 -0.00109 1.86950 A4 1.97836 0.00000 0.00000 0.00349 0.00349 1.98184 A5 1.99092 -0.00017 0.00000 -0.00133 -0.00133 1.98959 A6 1.27804 0.00048 0.00000 -0.00044 -0.00046 1.27758 A7 2.06007 -0.00001 0.00000 -0.00070 -0.00070 2.05938 A8 2.08976 0.00010 0.00000 0.00066 0.00065 2.09042 A9 2.11840 -0.00010 0.00000 -0.00044 -0.00044 2.11796 A10 2.05786 0.00007 0.00000 0.00089 0.00088 2.05874 A11 2.09270 0.00005 0.00000 -0.00094 -0.00098 2.09173 A12 2.11542 -0.00006 0.00000 0.00200 0.00199 2.11741 A13 2.04389 -0.00003 0.00000 0.00038 0.00038 2.04427 A14 2.11982 -0.00004 0.00000 -0.00031 -0.00031 2.11952 A15 2.11932 0.00007 0.00000 -0.00006 -0.00006 2.11926 A16 2.12276 0.00008 0.00000 0.00007 0.00007 2.12283 A17 2.10449 0.00000 0.00000 -0.00007 -0.00007 2.10442 A18 2.05592 -0.00008 0.00000 0.00001 0.00001 2.05593 A19 2.05610 -0.00010 0.00000 -0.00009 -0.00009 2.05600 A20 2.10431 0.00002 0.00000 0.00010 0.00010 2.10441 A21 2.12277 0.00008 0.00000 -0.00001 -0.00001 2.12276 A22 2.11919 -0.00003 0.00000 0.00015 0.00015 2.11935 A23 2.04449 -0.00007 0.00000 -0.00005 -0.00005 2.04444 A24 2.11931 0.00011 0.00000 -0.00006 -0.00006 2.11925 A25 1.60405 -0.00045 0.00000 -0.00412 -0.00412 1.59993 A26 1.97226 0.00012 0.00000 -0.00120 -0.00120 1.97105 A27 1.45835 -0.00002 0.00000 -0.00764 -0.00765 1.45070 A28 2.11494 0.00007 0.00000 0.00080 0.00079 2.11572 A29 2.16505 -0.00003 0.00000 -0.00152 -0.00157 2.16348 A30 1.94701 0.00009 0.00000 0.00525 0.00523 1.95224 A31 1.59676 -0.00038 0.00000 -0.00161 -0.00163 1.59513 A32 1.43357 0.00020 0.00000 0.00329 0.00331 1.43688 A33 1.97962 0.00025 0.00000 0.00080 0.00081 1.98043 A34 2.17073 -0.00003 0.00000 -0.00254 -0.00255 2.16818 A35 2.11247 0.00010 0.00000 0.00245 0.00246 2.11493 A36 1.95285 -0.00008 0.00000 -0.00093 -0.00093 1.95192 D1 -2.68005 -0.00007 0.00000 -0.00035 -0.00035 -2.68040 D2 1.41750 0.00005 0.00000 0.00138 0.00139 1.41889 D3 -0.51486 -0.00005 0.00000 -0.00114 -0.00113 -0.51598 D4 1.03424 -0.00010 0.00000 -0.00302 -0.00303 1.03121 D5 -1.15140 0.00003 0.00000 -0.00129 -0.00129 -1.15269 D6 -3.08376 -0.00007 0.00000 -0.00381 -0.00380 -3.08756 D7 -0.87696 -0.00008 0.00000 -0.00081 -0.00082 -0.87778 D8 -3.06260 0.00004 0.00000 0.00092 0.00092 -3.06168 D9 1.28823 -0.00005 0.00000 -0.00160 -0.00159 1.28664 D10 2.67096 0.00011 0.00000 0.00226 0.00226 2.67322 D11 0.49785 0.00010 0.00000 0.00480 0.00480 0.50265 D12 -1.43088 0.00009 0.00000 0.00445 0.00444 -1.42644 D13 -1.02435 0.00000 0.00000 0.00187 0.00187 -1.02249 D14 3.08572 -0.00001 0.00000 0.00441 0.00441 3.09014 D15 1.15699 -0.00001 0.00000 0.00405 0.00405 1.16104 D16 0.87087 0.00021 0.00000 0.00579 0.00578 0.87665 D17 -1.30224 0.00020 0.00000 0.00833 0.00833 -1.29391 D18 3.05221 0.00020 0.00000 0.00798 0.00797 3.06018 D19 -0.00214 -0.00011 0.00000 -0.00147 -0.00146 -0.00360 D20 2.94365 0.00020 0.00000 0.00975 0.00975 2.95339 D21 -2.96139 -0.00006 0.00000 0.00146 0.00146 -2.95993 D22 -0.01561 0.00024 0.00000 0.01268 0.01267 -0.00294 D23 0.02775 0.00001 0.00000 0.00020 0.00020 0.02795 D24 -3.13433 0.00010 0.00000 0.00210 0.00209 -3.13224 D25 2.98387 -0.00001 0.00000 -0.00266 -0.00266 2.98121 D26 -0.17822 0.00007 0.00000 -0.00076 -0.00076 -0.17898 D27 0.80531 -0.00023 0.00000 -0.00847 -0.00846 0.79685 D28 2.87347 -0.00038 0.00000 -0.01255 -0.01255 2.86091 D29 -0.65222 0.00010 0.00000 0.00348 0.00348 -0.64874 D30 -2.14770 -0.00019 0.00000 -0.00542 -0.00541 -2.15311 D31 -0.07954 -0.00034 0.00000 -0.00950 -0.00950 -0.08905 D32 2.67795 0.00013 0.00000 0.00653 0.00653 2.68449 D33 3.13432 0.00012 0.00000 0.00232 0.00232 3.13665 D34 -0.02561 0.00016 0.00000 0.00281 0.00281 -0.02280 D35 0.19122 -0.00020 0.00000 -0.00870 -0.00871 0.18251 D36 -2.96871 -0.00016 0.00000 -0.00821 -0.00822 -2.97693 D37 -0.77221 -0.00020 0.00000 -0.01413 -0.01413 -0.78634 D38 0.65001 -0.00021 0.00000 -0.01104 -0.01104 0.63896 D39 -2.84335 -0.00027 0.00000 -0.01486 -0.01486 -2.85820 D40 2.16698 0.00013 0.00000 -0.00267 -0.00267 2.16431 D41 -2.69398 0.00012 0.00000 0.00041 0.00041 -2.69357 D42 0.09585 0.00006 0.00000 -0.00340 -0.00340 0.09245 D43 -3.11982 -0.00006 0.00000 -0.00121 -0.00121 -3.12103 D44 0.02848 -0.00011 0.00000 -0.00279 -0.00279 0.02569 D45 0.00265 -0.00002 0.00000 -0.00069 -0.00070 0.00195 D46 -3.13224 -0.00007 0.00000 -0.00227 -0.00228 -3.13452 D47 3.13524 0.00000 0.00000 0.00095 0.00095 3.13619 D48 -0.00225 0.00001 0.00000 0.00141 0.00141 -0.00083 D49 0.00010 -0.00005 0.00000 -0.00057 -0.00057 -0.00048 D50 -3.13739 -0.00004 0.00000 -0.00011 -0.00011 -3.13750 D51 -0.02626 0.00004 0.00000 -0.00011 -0.00011 -0.02636 D52 3.13671 -0.00005 0.00000 -0.00209 -0.00209 3.13462 D53 3.11961 0.00005 0.00000 0.00037 0.00037 3.11998 D54 -0.00062 -0.00004 0.00000 -0.00161 -0.00161 -0.00223 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.030898 0.001800 NO RMS Displacement 0.006445 0.001200 NO Predicted change in Energy=-2.934724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.598325 -0.009814 0.732094 2 8 0 2.944258 0.009254 0.261603 3 8 0 1.129125 -0.065355 2.075359 4 6 0 -0.795436 -0.714094 -0.464291 5 6 0 -0.808878 0.744420 -0.423494 6 6 0 -1.995999 1.402192 0.107838 7 1 0 -1.989665 2.491724 0.136435 8 6 0 -3.069745 0.690670 0.528373 9 1 0 -3.966039 1.179803 0.908466 10 6 0 -3.054944 -0.756540 0.490386 11 1 0 -3.940639 -1.283234 0.844227 12 6 0 -1.967345 -1.422979 0.032728 13 1 0 -1.938769 -2.512169 0.004043 14 6 0 0.373397 -1.378286 -0.752703 15 1 0 0.485377 -2.435664 -0.542336 16 1 0 1.107561 -1.029400 -1.472965 17 6 0 0.346383 1.446024 -0.669881 18 1 0 1.095724 1.152120 -1.398409 19 1 0 0.437022 2.491321 -0.397482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425924 0.000000 3 O 1.423937 2.567096 0.000000 4 C 2.767208 3.877559 3.251864 0.000000 5 C 2.774685 3.885338 3.264331 1.459147 0.000000 6 C 3.911857 5.135179 3.973819 2.499470 1.457475 7 H 4.414315 5.524665 4.474923 3.473374 2.181937 8 C 4.724729 6.058360 4.538199 2.851531 2.453663 9 H 5.692841 7.038524 5.373337 3.940055 3.454177 10 C 4.718997 6.052206 4.527285 2.453281 2.851819 11 H 5.684566 7.029351 5.357371 3.453758 3.940359 12 C 3.898738 5.121281 3.950141 1.457024 2.499561 13 H 4.393504 5.501623 4.437254 2.181655 3.473444 14 C 2.361734 3.092476 3.208247 1.374955 2.451945 15 H 2.957630 3.559499 3.589583 2.147178 3.435427 16 H 2.478445 2.731480 3.677017 2.176749 2.814350 17 C 2.377468 3.111418 3.230061 2.451964 1.373893 18 H 2.478254 2.734751 3.681091 2.816348 2.178115 19 H 2.979973 3.589050 3.623609 3.434837 2.145834 6 7 8 9 10 6 C 0.000000 7 H 1.089926 0.000000 8 C 1.355007 2.136348 0.000000 9 H 2.138111 2.494639 1.089524 0.000000 10 C 2.434714 3.436760 1.447784 2.180437 0.000000 11 H 3.396381 4.307850 2.180485 2.464005 1.089525 12 C 2.826314 3.916140 2.434843 3.396493 1.355162 13 H 3.916155 5.005903 3.436889 4.307953 2.136495 14 C 3.753082 4.620780 4.216273 5.304149 3.699373 15 H 4.616177 5.555692 4.853790 5.915364 4.052141 16 H 4.247783 4.957952 4.941041 6.024384 4.610385 17 C 2.468506 2.683422 3.698149 4.599895 4.215037 18 H 3.448197 3.697284 4.612652 5.562722 4.943539 19 H 2.713143 2.484729 4.049317 4.776246 4.850849 11 12 13 14 15 11 H 0.000000 12 C 2.138211 0.000000 13 H 2.494729 1.089942 0.000000 14 C 4.601100 2.469408 2.684114 0.000000 15 H 4.779149 2.715157 2.486135 1.083902 0.000000 16 H 5.560408 3.446312 3.695982 1.086046 1.797433 17 C 5.302823 3.752090 4.619890 2.825653 3.886269 18 H 6.027048 4.249904 4.960043 2.709547 3.738660 19 H 5.912108 4.613871 5.553424 3.886398 4.929351 16 17 18 19 16 H 0.000000 17 C 2.711468 0.000000 18 H 2.182826 1.085653 0.000000 19 H 3.741893 1.084003 1.796998 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 16 0 1.812152 -0.002340 0.370932 2 8 0 3.125020 0.005196 -0.185467 3 8 0 1.430336 -0.035516 1.742323 4 6 0 -0.655191 -0.717646 -0.657655 5 6 0 -0.662883 0.741362 -0.639012 6 6 0 -1.811915 1.411029 -0.042769 7 1 0 -1.801441 2.500849 -0.031771 8 6 0 -2.857850 0.709497 0.457149 9 1 0 -3.726758 1.207284 0.886415 10 6 0 -2.848597 -0.738168 0.441045 11 1 0 -3.710775 -1.256521 0.859403 12 6 0 -1.794153 -1.415045 -0.075143 13 1 0 -1.769795 -2.504633 -0.088482 14 6 0 0.491224 -1.389897 -1.010233 15 1 0 0.614279 -2.444222 -0.790914 16 1 0 1.178206 -1.054554 -1.781659 17 6 0 0.475593 1.435430 -0.970256 18 1 0 1.175824 1.127888 -1.740800 19 1 0 0.585808 2.484548 -0.720723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034553 0.7001501 0.6541017 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 337.6430095377 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007965 0.000136 0.001077 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401262491823E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 16 0.000030856 -0.000070449 0.000087565 2 8 -0.000132075 0.000091901 0.000008843 3 8 -0.000106203 0.000090344 -0.000126771 4 6 0.000717776 -0.000748520 0.000321535 5 6 0.000366113 0.000489331 0.000496051 6 6 -0.000340169 0.000067985 -0.000081062 7 1 0.000007690 -0.000011900 0.000032282 8 6 0.000166441 0.000224923 -0.000063400 9 1 0.000007443 0.000002680 0.000001529 10 6 0.000226801 -0.000270946 -0.000106136 11 1 0.000016396 -0.000002061 0.000017700 12 6 -0.000476129 -0.000046194 -0.000122348 13 1 0.000005284 0.000010191 0.000046906 14 6 -0.000545554 0.000179754 -0.000234132 15 1 -0.000018470 -0.000021145 -0.000024131 16 1 0.000108172 -0.000097656 -0.000012472 17 6 -0.000017173 0.000065187 -0.000069093 18 1 -0.000051129 0.000067124 -0.000098770 19 1 0.000033930 -0.000020552 -0.000074096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748520 RMS 0.000225856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638630 RMS 0.000115148 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06002 0.00311 0.00462 0.00964 0.01053 Eigenvalues --- 0.01171 0.01248 0.01535 0.01907 0.02184 Eigenvalues --- 0.02281 0.02625 0.02739 0.02889 0.02960 Eigenvalues --- 0.03347 0.03479 0.03683 0.04124 0.04395 Eigenvalues --- 0.04595 0.05124 0.05173 0.06032 0.09937 Eigenvalues --- 0.10212 0.10492 0.10908 0.11421 0.11528 Eigenvalues --- 0.14965 0.15328 0.16062 0.25712 0.25770 Eigenvalues --- 0.26167 0.26322 0.27009 0.27032 0.27691 Eigenvalues --- 0.28128 0.31988 0.37345 0.40066 0.47120 Eigenvalues --- 0.50004 0.51256 0.52001 0.53555 0.54268 Eigenvalues --- 0.71370 Eigenvectors required to have negative eigenvalues: R4 R3 D38 D41 A6 1 -0.60935 -0.56792 0.22791 0.21170 0.17171 D29 D32 A32 D15 A27 1 -0.16895 -0.16693 0.12313 -0.08813 0.08601 RFO step: Lambda0=3.126270721D-09 Lambda=-2.04771305D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554772 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69461 -0.00013 0.00000 -0.00071 -0.00071 2.69389 R2 2.69085 -0.00009 0.00000 -0.00036 -0.00036 2.69049 R3 4.46303 0.00009 0.00000 0.01458 0.01457 4.47760 R4 4.49276 -0.00010 0.00000 -0.01296 -0.01296 4.47980 R5 2.75739 0.00064 0.00000 0.00120 0.00121 2.75860 R6 2.75338 0.00018 0.00000 0.00030 0.00030 2.75367 R7 2.59829 -0.00046 0.00000 -0.00170 -0.00169 2.59660 R8 2.75423 0.00012 0.00000 -0.00025 -0.00025 2.75398 R9 2.59628 -0.00009 0.00000 0.00139 0.00138 2.59766 R10 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R11 2.56059 -0.00017 0.00000 -0.00023 -0.00023 2.56036 R12 2.05890 0.00000 0.00000 0.00000 0.00000 2.05891 R13 2.73592 0.00021 0.00000 0.00031 0.00031 2.73622 R14 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R15 2.56088 -0.00025 0.00000 -0.00062 -0.00062 2.56027 R16 2.05969 -0.00001 0.00000 -0.00005 -0.00005 2.05964 R17 2.04828 0.00001 0.00000 -0.00008 -0.00008 2.04820 R18 2.05233 0.00005 0.00000 -0.00012 -0.00012 2.05221 R19 2.05159 0.00001 0.00000 0.00028 0.00028 2.05187 R20 2.04847 -0.00004 0.00000 -0.00011 -0.00011 2.04836 A1 2.24312 0.00012 0.00000 0.00322 0.00321 2.24633 A2 1.86489 -0.00002 0.00000 0.00047 0.00048 1.86536 A3 1.86950 -0.00009 0.00000 0.00385 0.00385 1.87335 A4 1.98184 -0.00007 0.00000 -0.00014 -0.00015 1.98170 A5 1.98959 -0.00013 0.00000 -0.00925 -0.00924 1.98034 A6 1.27758 0.00022 0.00000 0.00070 0.00069 1.27826 A7 2.05938 -0.00007 0.00000 -0.00009 -0.00010 2.05928 A8 2.09042 0.00011 0.00000 0.00028 0.00028 2.09070 A9 2.11796 -0.00002 0.00000 0.00080 0.00079 2.11875 A10 2.05874 -0.00007 0.00000 0.00001 0.00001 2.05875 A11 2.09173 0.00008 0.00000 0.00076 0.00075 2.09247 A12 2.11741 0.00000 0.00000 0.00025 0.00024 2.11765 A13 2.04427 0.00003 0.00000 0.00010 0.00010 2.04437 A14 2.11952 -0.00004 0.00000 -0.00018 -0.00018 2.11934 A15 2.11926 0.00001 0.00000 0.00010 0.00010 2.11936 A16 2.12283 -0.00006 0.00000 -0.00003 -0.00003 2.12279 A17 2.10442 0.00010 0.00000 0.00028 0.00028 2.10470 A18 2.05593 -0.00005 0.00000 -0.00024 -0.00024 2.05569 A19 2.05600 -0.00004 0.00000 -0.00030 -0.00030 2.05571 A20 2.10441 0.00010 0.00000 0.00023 0.00023 2.10465 A21 2.12276 -0.00006 0.00000 0.00006 0.00006 2.12282 A22 2.11935 -0.00002 0.00000 -0.00015 -0.00015 2.11920 A23 2.04444 0.00003 0.00000 -0.00007 -0.00007 2.04437 A24 2.11925 0.00000 0.00000 0.00024 0.00024 2.11949 A25 1.59993 -0.00025 0.00000 -0.00611 -0.00610 1.59382 A26 1.97105 0.00016 0.00000 0.00371 0.00370 1.97476 A27 1.45070 0.00008 0.00000 -0.00299 -0.00298 1.44772 A28 2.11572 -0.00002 0.00000 0.00085 0.00084 2.11657 A29 2.16348 0.00011 0.00000 0.00249 0.00247 2.16595 A30 1.95224 -0.00006 0.00000 -0.00113 -0.00113 1.95111 A31 1.59513 -0.00030 0.00000 -0.00210 -0.00211 1.59302 A32 1.43688 0.00020 0.00000 0.00705 0.00706 1.44394 A33 1.98043 0.00012 0.00000 -0.00140 -0.00140 1.97903 A34 2.16818 -0.00001 0.00000 -0.00147 -0.00147 2.16670 A35 2.11493 0.00007 0.00000 0.00113 0.00113 2.11606 A36 1.95192 -0.00006 0.00000 -0.00086 -0.00086 1.95106 D1 -2.68040 -0.00007 0.00000 -0.00741 -0.00742 -2.68781 D2 1.41889 0.00004 0.00000 -0.00632 -0.00632 1.41257 D3 -0.51598 0.00007 0.00000 -0.00399 -0.00398 -0.51997 D4 1.03121 -0.00015 0.00000 -0.01316 -0.01317 1.01804 D5 -1.15269 -0.00004 0.00000 -0.01207 -0.01207 -1.16476 D6 -3.08756 -0.00001 0.00000 -0.00974 -0.00974 -3.09730 D7 -0.87778 -0.00010 0.00000 -0.00323 -0.00324 -0.88102 D8 -3.06168 0.00001 0.00000 -0.00214 -0.00214 -3.06382 D9 1.28664 0.00004 0.00000 0.00019 0.00019 1.28683 D10 2.67322 0.00009 0.00000 0.00273 0.00272 2.67594 D11 0.50265 0.00006 0.00000 0.00434 0.00434 0.50700 D12 -1.42644 0.00005 0.00000 0.00239 0.00239 -1.42405 D13 -1.02249 0.00001 0.00000 0.00132 0.00131 -1.02117 D14 3.09014 -0.00001 0.00000 0.00293 0.00293 3.09307 D15 1.16104 -0.00003 0.00000 0.00098 0.00098 1.16203 D16 0.87665 0.00004 0.00000 0.00297 0.00296 0.87961 D17 -1.29391 0.00001 0.00000 0.00458 0.00458 -1.28934 D18 3.06018 0.00000 0.00000 0.00263 0.00263 3.06281 D19 -0.00360 0.00001 0.00000 0.00122 0.00122 -0.00238 D20 2.95339 0.00012 0.00000 0.00729 0.00729 2.96069 D21 -2.95993 -0.00007 0.00000 -0.00472 -0.00472 -2.96465 D22 -0.00294 0.00004 0.00000 0.00135 0.00135 -0.00159 D23 0.02795 -0.00005 0.00000 -0.00318 -0.00317 0.02477 D24 -3.13224 -0.00001 0.00000 -0.00122 -0.00122 -3.13345 D25 2.98121 0.00005 0.00000 0.00281 0.00281 2.98401 D26 -0.17898 0.00009 0.00000 0.00476 0.00477 -0.17421 D27 0.79685 -0.00001 0.00000 -0.00136 -0.00136 0.79549 D28 2.86091 0.00000 0.00000 -0.00082 -0.00082 2.86009 D29 -0.64874 0.00007 0.00000 0.00652 0.00652 -0.64221 D30 -2.15311 -0.00010 0.00000 -0.00741 -0.00741 -2.16052 D31 -0.08905 -0.00009 0.00000 -0.00687 -0.00687 -0.09592 D32 2.68449 -0.00001 0.00000 0.00047 0.00047 2.68496 D33 3.13665 0.00002 0.00000 0.00024 0.00024 3.13688 D34 -0.02280 0.00003 0.00000 0.00146 0.00146 -0.02133 D35 0.18251 -0.00010 0.00000 -0.00598 -0.00598 0.17653 D36 -2.97693 -0.00009 0.00000 -0.00476 -0.00476 -2.98169 D37 -0.78634 -0.00008 0.00000 -0.00665 -0.00666 -0.79300 D38 0.63896 -0.00004 0.00000 0.00057 0.00056 0.63953 D39 -2.85820 -0.00004 0.00000 -0.00387 -0.00388 -2.86208 D40 2.16431 0.00003 0.00000 -0.00040 -0.00040 2.16391 D41 -2.69357 0.00007 0.00000 0.00682 0.00682 -2.68675 D42 0.09245 0.00007 0.00000 0.00238 0.00238 0.09483 D43 -3.12103 -0.00002 0.00000 -0.00150 -0.00150 -3.12253 D44 0.02569 -0.00004 0.00000 -0.00231 -0.00231 0.02338 D45 0.00195 -0.00001 0.00000 -0.00023 -0.00023 0.00172 D46 -3.13452 -0.00002 0.00000 -0.00103 -0.00103 -3.13555 D47 3.13619 0.00000 0.00000 0.00083 0.00083 3.13701 D48 -0.00083 0.00000 0.00000 0.00035 0.00035 -0.00049 D49 -0.00048 -0.00001 0.00000 0.00005 0.00005 -0.00042 D50 -3.13750 -0.00001 0.00000 -0.00042 -0.00042 -3.13792 D51 -0.02636 0.00004 0.00000 0.00244 0.00244 -0.02392 D52 3.13462 0.00000 0.00000 0.00040 0.00040 3.13502 D53 3.11998 0.00004 0.00000 0.00195 0.00194 3.12192 D54 -0.00223 0.00000 0.00000 -0.00009 -0.00009 -0.00232 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.034396 0.001800 NO RMS Displacement 0.005548 0.001200 NO Predicted change in Energy=-1.026216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596357 -0.003744 0.732408 2 8 0 2.944007 0.011881 0.267887 3 8 0 1.116958 -0.047154 2.072313 4 6 0 -0.794458 -0.716623 -0.462597 5 6 0 -0.805982 0.742474 -0.419179 6 6 0 -1.992721 1.400848 0.111895 7 1 0 -1.985131 2.490308 0.142284 8 6 0 -3.067058 0.689822 0.531362 9 1 0 -3.962681 1.179291 0.912606 10 6 0 -3.054652 -0.757479 0.489900 11 1 0 -3.941414 -1.283273 0.842435 12 6 0 -1.968723 -1.424725 0.030425 13 1 0 -1.942086 -2.513856 -0.001229 14 6 0 0.371588 -1.381630 -0.756095 15 1 0 0.483851 -2.439296 -0.547561 16 1 0 1.107943 -1.031824 -1.473574 17 6 0 0.348996 1.444408 -0.669994 18 1 0 1.093621 1.150513 -1.403565 19 1 0 0.441295 2.490054 -0.399727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425547 0.000000 3 O 1.423746 2.568569 0.000000 4 C 2.766266 3.878201 3.244606 0.000000 5 C 2.766628 3.881784 3.244803 1.459788 0.000000 6 C 3.903767 5.130775 3.950956 2.499912 1.457342 7 H 4.404044 5.518586 4.448223 3.473901 2.181870 8 C 4.718993 6.054909 4.519254 2.851447 2.453317 9 H 5.686383 7.034263 5.352740 3.939964 3.453869 10 C 4.717925 6.051869 4.517845 2.453038 2.851807 11 H 5.684735 7.029691 5.350488 3.453626 3.940337 12 C 3.901508 5.123977 3.948220 1.457182 2.500172 13 H 4.399939 5.506875 4.443191 2.181732 3.474061 14 C 2.369445 3.099637 3.215011 1.374059 2.451938 15 H 2.967812 3.567295 3.603736 2.146834 3.435668 16 H 2.482308 2.737359 3.680077 2.177281 2.814781 17 C 2.370608 3.108993 3.214774 2.453682 1.374625 18 H 2.479402 2.741197 3.676504 2.817172 2.178073 19 H 2.972361 3.584777 3.606235 3.437123 2.147118 6 7 8 9 10 6 C 0.000000 7 H 1.089910 0.000000 8 C 1.354884 2.136281 0.000000 9 H 2.137983 2.494567 1.089527 0.000000 10 C 2.434946 3.436980 1.447948 2.180431 0.000000 11 H 3.396410 4.307803 2.180451 2.463655 1.089535 12 C 2.826850 3.916665 2.434869 3.396324 1.354834 13 H 3.916666 5.006406 3.436970 4.307811 2.136321 14 C 3.753072 4.620943 4.215773 5.303656 3.698809 15 H 4.616817 5.556326 4.854319 5.915904 4.052880 16 H 4.248025 4.958177 4.941099 6.024460 4.610606 17 C 2.469187 2.683627 3.698930 4.600595 4.216453 18 H 3.447433 3.696406 4.611662 5.561625 4.943057 19 H 2.715245 2.486226 4.051704 4.778632 4.853818 11 12 13 14 15 11 H 0.000000 12 C 2.137962 0.000000 13 H 2.494678 1.089916 0.000000 14 C 4.600757 2.469317 2.684184 0.000000 15 H 4.780320 2.716347 2.487812 1.083858 0.000000 16 H 5.560857 3.447065 3.696876 1.085982 1.796655 17 C 5.304272 3.754242 4.622137 2.827439 3.887973 18 H 6.026559 4.250427 4.960812 2.711512 3.740494 19 H 5.915159 4.617219 5.556835 3.888675 4.931751 16 17 18 19 16 H 0.000000 17 C 2.711727 0.000000 18 H 2.183507 1.085803 0.000000 19 H 3.741817 1.083946 1.796550 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 16 0 1.810729 0.001763 0.371647 2 8 0 3.126021 -0.005018 -0.178031 3 8 0 1.417676 -0.000016 1.740062 4 6 0 -0.654995 -0.728900 -0.647455 5 6 0 -0.656562 0.730886 -0.645743 6 6 0 -1.803715 1.412195 -0.059481 7 1 0 -1.788854 2.502002 -0.061259 8 6 0 -2.852546 0.720740 0.448020 9 1 0 -3.719579 1.226961 0.871177 10 6 0 -2.849916 -0.727205 0.447861 11 1 0 -3.714922 -1.236690 0.871271 12 6 0 -1.798836 -1.414650 -0.060299 13 1 0 -1.779620 -2.504396 -0.061973 14 6 0 0.486649 -1.409894 -0.995213 15 1 0 0.606809 -2.461888 -0.763655 16 1 0 1.177385 -1.085759 -1.767985 17 6 0 0.483470 1.417538 -0.989878 18 1 0 1.178274 1.097735 -1.760554 19 1 0 0.597972 2.469850 -0.756491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036392 0.7013865 0.6550053 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 337.7161361770 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007348 0.000581 0.000940 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400383218840E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 16 0.000076981 -0.000184127 0.000020327 2 8 0.000029350 0.000113183 0.000039411 3 8 0.000054089 0.000020379 0.000105790 4 6 0.000309772 -0.000113471 -0.000063630 5 6 0.000451896 0.000703300 -0.000199879 6 6 -0.000081981 0.000065149 0.000137286 7 1 0.000008927 -0.000000034 0.000030135 8 6 0.000016186 0.000120622 -0.000047278 9 1 -0.000005386 0.000005375 -0.000012837 10 6 -0.000028306 -0.000078931 -0.000018291 11 1 -0.000003756 -0.000003901 -0.000003884 12 6 -0.000082931 -0.000129608 0.000107640 13 1 -0.000000052 -0.000002527 0.000009027 14 6 -0.000071014 -0.000026045 -0.000115238 15 1 -0.000086492 -0.000054279 -0.000055578 16 1 0.000064268 0.000005758 0.000126422 17 6 -0.000593852 -0.000397735 -0.000078565 18 1 0.000011862 -0.000000382 0.000002042 19 1 -0.000069559 -0.000042727 0.000017100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703300 RMS 0.000166980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667273 RMS 0.000085188 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06366 0.00328 0.00573 0.00855 0.01102 Eigenvalues --- 0.01187 0.01248 0.01584 0.01881 0.02151 Eigenvalues --- 0.02298 0.02636 0.02745 0.02954 0.02996 Eigenvalues --- 0.03293 0.03481 0.03654 0.03901 0.04385 Eigenvalues --- 0.04601 0.05124 0.05169 0.06155 0.10003 Eigenvalues --- 0.10252 0.10511 0.10908 0.11422 0.11531 Eigenvalues --- 0.14972 0.15327 0.16089 0.25714 0.25770 Eigenvalues --- 0.26169 0.26321 0.27017 0.27034 0.27693 Eigenvalues --- 0.28128 0.32068 0.37376 0.40063 0.47155 Eigenvalues --- 0.50003 0.51260 0.52018 0.53550 0.54269 Eigenvalues --- 0.71415 Eigenvectors required to have negative eigenvalues: R3 R4 D38 D41 D29 1 0.59328 0.58166 -0.22427 -0.19319 0.18558 D32 A6 A32 A27 D37 1 0.17001 -0.16966 -0.10822 -0.09791 -0.09706 RFO step: Lambda0=1.265820177D-06 Lambda=-5.38367966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237838 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69389 0.00002 0.00000 0.00019 0.00019 2.69409 R2 2.69049 0.00008 0.00000 0.00014 0.00014 2.69063 R3 4.47760 0.00007 0.00000 -0.00098 -0.00098 4.47662 R4 4.47980 0.00017 0.00000 -0.00379 -0.00379 4.47601 R5 2.75860 0.00024 0.00000 0.00065 0.00065 2.75925 R6 2.75367 0.00016 0.00000 -0.00005 -0.00005 2.75362 R7 2.59660 -0.00007 0.00000 0.00027 0.00027 2.59686 R8 2.75398 0.00011 0.00000 -0.00025 -0.00025 2.75372 R9 2.59766 -0.00067 0.00000 -0.00164 -0.00164 2.59603 R10 2.05963 0.00000 0.00000 -0.00004 -0.00004 2.05959 R11 2.56036 -0.00002 0.00000 0.00034 0.00034 2.56070 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.73622 0.00014 0.00000 -0.00018 -0.00018 2.73604 R14 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R15 2.56027 0.00005 0.00000 0.00050 0.00050 2.56077 R16 2.05964 0.00000 0.00000 -0.00004 -0.00004 2.05961 R17 2.04820 0.00003 0.00000 0.00017 0.00017 2.04837 R18 2.05221 -0.00004 0.00000 -0.00018 -0.00018 2.05202 R19 2.05187 0.00001 0.00000 -0.00003 -0.00003 2.05184 R20 2.04836 -0.00004 0.00000 0.00032 0.00032 2.04868 A1 2.24633 -0.00007 0.00000 -0.00102 -0.00102 2.24531 A2 1.86536 0.00004 0.00000 -0.00145 -0.00145 1.86392 A3 1.87335 0.00003 0.00000 -0.00294 -0.00294 1.87041 A4 1.98170 0.00009 0.00000 0.00364 0.00363 1.98533 A5 1.98034 0.00000 0.00000 0.00186 0.00185 1.98220 A6 1.27826 -0.00009 0.00000 0.00064 0.00064 1.27891 A7 2.05928 -0.00004 0.00000 -0.00020 -0.00020 2.05908 A8 2.09070 0.00003 0.00000 0.00101 0.00101 2.09171 A9 2.11875 0.00001 0.00000 -0.00058 -0.00058 2.11817 A10 2.05875 0.00002 0.00000 0.00023 0.00022 2.05897 A11 2.09247 -0.00006 0.00000 -0.00123 -0.00123 2.09124 A12 2.11765 0.00004 0.00000 0.00114 0.00114 2.11879 A13 2.04437 0.00001 0.00000 0.00007 0.00007 2.04444 A14 2.11934 -0.00002 0.00000 -0.00015 -0.00015 2.11919 A15 2.11936 0.00001 0.00000 0.00008 0.00008 2.11944 A16 2.12279 -0.00002 0.00000 -0.00009 -0.00009 2.12270 A17 2.10470 0.00004 0.00000 0.00006 0.00006 2.10475 A18 2.05569 -0.00001 0.00000 0.00003 0.00003 2.05572 A19 2.05571 -0.00002 0.00000 0.00003 0.00003 2.05574 A20 2.10465 0.00004 0.00000 0.00009 0.00009 2.10473 A21 2.12282 -0.00002 0.00000 -0.00012 -0.00012 2.12270 A22 2.11920 -0.00003 0.00000 -0.00006 -0.00006 2.11914 A23 2.04437 0.00002 0.00000 0.00017 0.00017 2.04454 A24 2.11949 0.00001 0.00000 -0.00011 -0.00011 2.11938 A25 1.59382 -0.00002 0.00000 -0.00064 -0.00064 1.59318 A26 1.97476 0.00005 0.00000 0.00307 0.00307 1.97782 A27 1.44772 -0.00004 0.00000 -0.00334 -0.00333 1.44439 A28 2.11657 0.00002 0.00000 -0.00062 -0.00062 2.11595 A29 2.16595 -0.00002 0.00000 -0.00033 -0.00034 2.16561 A30 1.95111 0.00001 0.00000 0.00128 0.00128 1.95238 A31 1.59302 0.00012 0.00000 0.00114 0.00114 1.59417 A32 1.44394 -0.00003 0.00000 0.00172 0.00171 1.44565 A33 1.97903 -0.00004 0.00000 -0.00077 -0.00077 1.97826 A34 2.16670 0.00008 0.00000 0.00279 0.00279 2.16949 A35 2.11606 -0.00011 0.00000 -0.00231 -0.00231 2.11375 A36 1.95106 0.00003 0.00000 -0.00091 -0.00091 1.95015 D1 -2.68781 0.00008 0.00000 0.00360 0.00360 -2.68422 D2 1.41257 0.00005 0.00000 0.00364 0.00364 1.41621 D3 -0.51997 0.00006 0.00000 0.00353 0.00354 -0.51643 D4 1.01804 0.00004 0.00000 0.00260 0.00260 1.02064 D5 -1.16476 0.00001 0.00000 0.00265 0.00265 -1.16211 D6 -3.09730 0.00002 0.00000 0.00254 0.00254 -3.09475 D7 -0.88102 0.00009 0.00000 0.00094 0.00094 -0.88008 D8 -3.06382 0.00006 0.00000 0.00099 0.00098 -3.06284 D9 1.28683 0.00007 0.00000 0.00088 0.00088 1.28771 D10 2.67594 0.00010 0.00000 -0.00035 -0.00035 2.67558 D11 0.50700 0.00004 0.00000 -0.00291 -0.00291 0.50408 D12 -1.42405 0.00003 0.00000 -0.00261 -0.00261 -1.42666 D13 -1.02117 0.00002 0.00000 -0.00359 -0.00359 -1.02476 D14 3.09307 -0.00004 0.00000 -0.00615 -0.00615 3.08692 D15 1.16203 -0.00005 0.00000 -0.00585 -0.00585 1.15618 D16 0.87961 0.00009 0.00000 0.00034 0.00034 0.87995 D17 -1.28934 0.00003 0.00000 -0.00222 -0.00222 -1.29155 D18 3.06281 0.00001 0.00000 -0.00192 -0.00192 3.06089 D19 -0.00238 0.00003 0.00000 0.00040 0.00040 -0.00198 D20 2.96069 0.00003 0.00000 0.00133 0.00133 2.96201 D21 -2.96465 0.00001 0.00000 -0.00094 -0.00094 -2.96560 D22 -0.00159 0.00001 0.00000 -0.00001 -0.00001 -0.00160 D23 0.02477 0.00000 0.00000 0.00085 0.00085 0.02563 D24 -3.13345 -0.00001 0.00000 0.00059 0.00059 -3.13286 D25 2.98401 0.00003 0.00000 0.00239 0.00239 2.98640 D26 -0.17421 0.00002 0.00000 0.00213 0.00213 -0.17208 D27 0.79549 0.00003 0.00000 -0.00089 -0.00089 0.79460 D28 2.86009 0.00009 0.00000 0.00218 0.00218 2.86228 D29 -0.64221 0.00010 0.00000 0.00356 0.00356 -0.63866 D30 -2.16052 0.00001 0.00000 -0.00233 -0.00233 -2.16285 D31 -0.09592 0.00007 0.00000 0.00075 0.00075 -0.09518 D32 2.68496 0.00007 0.00000 0.00212 0.00212 2.68708 D33 3.13688 -0.00003 0.00000 -0.00129 -0.00129 3.13559 D34 -0.02133 -0.00005 0.00000 -0.00144 -0.00144 -0.02278 D35 0.17653 -0.00002 0.00000 -0.00198 -0.00198 0.17454 D36 -2.98169 -0.00004 0.00000 -0.00213 -0.00213 -2.98382 D37 -0.79300 -0.00003 0.00000 0.00023 0.00023 -0.79277 D38 0.63953 0.00001 0.00000 0.00289 0.00289 0.64242 D39 -2.86208 -0.00002 0.00000 0.00119 0.00119 -2.86089 D40 2.16391 -0.00003 0.00000 0.00108 0.00108 2.16499 D41 -2.68675 0.00001 0.00000 0.00374 0.00374 -2.68300 D42 0.09483 -0.00002 0.00000 0.00204 0.00204 0.09687 D43 -3.12253 0.00003 0.00000 0.00120 0.00120 -3.12133 D44 0.02338 0.00003 0.00000 0.00125 0.00125 0.02463 D45 0.00172 0.00000 0.00000 0.00104 0.00104 0.00276 D46 -3.13555 0.00001 0.00000 0.00109 0.00109 -3.13446 D47 3.13701 0.00000 0.00000 -0.00014 -0.00014 3.13687 D48 -0.00049 0.00001 0.00000 0.00005 0.00005 -0.00044 D49 -0.00042 0.00000 0.00000 -0.00010 -0.00010 -0.00052 D50 -3.13792 0.00001 0.00000 0.00010 0.00010 -3.13782 D51 -0.02392 -0.00002 0.00000 -0.00111 -0.00111 -0.02504 D52 3.13502 -0.00001 0.00000 -0.00085 -0.00085 3.13418 D53 3.12192 -0.00001 0.00000 -0.00091 -0.00091 3.12101 D54 -0.00232 0.00000 0.00000 -0.00065 -0.00065 -0.00296 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012665 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-2.059043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596781 -0.003824 0.731286 2 8 0 2.942806 0.013781 0.261838 3 8 0 1.123661 -0.044951 2.073573 4 6 0 -0.794013 -0.716781 -0.461087 5 6 0 -0.805790 0.742655 -0.417623 6 6 0 -1.992696 1.401063 0.112667 7 1 0 -1.984643 2.490467 0.144177 8 6 0 -3.068010 0.689921 0.530016 9 1 0 -3.964275 1.179457 0.909679 10 6 0 -3.055679 -0.757277 0.488340 11 1 0 -3.943091 -1.283065 0.839221 12 6 0 -1.968771 -1.424797 0.030803 13 1 0 -1.942095 -2.513927 -0.000169 14 6 0 0.371507 -1.382853 -0.754917 15 1 0 0.481668 -2.441108 -0.547781 16 1 0 1.109099 -1.031925 -1.470426 17 6 0 0.349080 1.442907 -0.668888 18 1 0 1.093556 1.151883 -1.403734 19 1 0 0.440618 2.488371 -0.396985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425649 0.000000 3 O 1.423822 2.568097 0.000000 4 C 2.765132 3.875585 3.248589 0.000000 5 C 2.765786 3.878775 3.247947 1.460130 0.000000 6 C 3.903939 5.128935 3.955728 2.500259 1.457207 7 H 4.403724 5.516119 4.451120 3.474245 2.181779 8 C 4.720388 6.054667 4.526887 2.851693 2.453250 9 H 5.688350 7.034647 5.361056 3.940213 3.453774 10 C 4.719332 6.052078 4.526285 2.453198 2.851765 11 H 5.686677 7.030701 5.359900 3.453719 3.940286 12 C 3.901667 5.123131 3.954747 1.457154 2.500292 13 H 4.399919 5.506379 4.449169 2.181805 3.474303 14 C 2.368927 3.097734 3.218085 1.374200 2.453075 15 H 2.969822 3.569196 3.609047 2.146668 3.436689 16 H 2.478379 2.730700 3.678894 2.177135 2.815018 17 C 2.368602 3.104202 3.214777 2.452365 1.373759 18 H 2.479356 2.736628 3.677633 2.818404 2.178852 19 H 2.969974 3.580306 3.603876 3.435320 2.145107 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 C 1.355066 2.136474 0.000000 9 H 2.138098 2.494731 1.089532 0.000000 10 C 2.435055 3.437064 1.447851 2.180370 0.000000 11 H 3.396538 4.307917 2.180379 2.463621 1.089528 12 C 2.827147 3.916938 2.435072 3.396557 1.355099 13 H 3.916942 5.006656 3.437066 4.307914 2.136476 14 C 3.753977 4.621950 4.216363 5.304274 3.699005 15 H 4.617460 5.557151 4.854400 5.916003 4.052364 16 H 4.248145 4.958369 4.941129 6.024469 4.610593 17 C 2.469108 2.684161 3.698765 4.600686 4.215729 18 H 3.447681 3.696369 4.612095 5.561860 4.943782 19 H 2.713485 2.484905 4.050212 4.777416 4.852023 11 12 13 14 15 11 H 0.000000 12 C 2.138123 0.000000 13 H 2.494711 1.089896 0.000000 14 C 4.600760 2.469011 2.683603 0.000000 15 H 4.779470 2.715198 2.485923 1.083948 0.000000 16 H 5.560770 3.446929 3.696995 1.085885 1.797426 17 C 5.303589 3.753096 4.620952 2.827158 3.888163 18 H 6.027241 4.251473 4.962190 2.714259 3.743880 19 H 5.913446 4.615306 5.554977 3.888350 4.931955 16 17 18 19 16 H 0.000000 17 C 2.710144 0.000000 18 H 2.184881 1.085788 0.000000 19 H 3.740538 1.084115 1.796127 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 16 0 1.810621 0.001611 0.371146 2 8 0 3.124060 -0.004452 -0.183214 3 8 0 1.423812 0.004272 1.741416 4 6 0 -0.654946 -0.729999 -0.644573 5 6 0 -0.656423 0.730131 -0.644986 6 6 0 -1.803714 1.412589 -0.060669 7 1 0 -1.788067 2.502364 -0.062979 8 6 0 -2.853884 0.721963 0.445673 9 1 0 -3.721598 1.229038 0.866418 10 6 0 -2.851677 -0.725885 0.447461 11 1 0 -3.717613 -1.234578 0.869904 12 6 0 -1.799589 -1.414553 -0.057652 13 1 0 -1.780543 -2.504283 -0.057021 14 6 0 0.486036 -1.412845 -0.991426 15 1 0 0.603731 -2.465135 -0.759527 16 1 0 1.178318 -1.088850 -1.762735 17 6 0 0.483670 1.414311 -0.990381 18 1 0 1.178288 1.096031 -1.761834 19 1 0 0.597728 2.466816 -0.756861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043751 0.7011560 0.6547089 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 337.7090283286 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000861 -0.000204 0.000064 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400379239261E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 16 0.000201554 -0.000092988 0.000140329 2 8 0.000065897 0.000083125 0.000040257 3 8 -0.000016117 -0.000003232 0.000023152 4 6 0.000093642 -0.000097652 -0.000123466 5 6 -0.000182343 -0.000399732 -0.000173959 6 6 -0.000206657 -0.000045664 0.000215926 7 1 -0.000009632 0.000002033 0.000015309 8 6 0.000150047 0.000206869 -0.000100919 9 1 0.000005634 0.000007428 -0.000001671 10 6 0.000185966 -0.000215961 -0.000099407 11 1 0.000007042 -0.000007002 0.000003654 12 6 -0.000308159 0.000050909 0.000177568 13 1 -0.000010970 -0.000000136 0.000000298 14 6 -0.000214457 0.000217044 0.000051484 15 1 -0.000003165 0.000020059 -0.000053156 16 1 0.000059470 -0.000132271 -0.000054032 17 6 0.000172871 0.000488763 -0.000028444 18 1 -0.000048190 -0.000136249 0.000009308 19 1 0.000057568 0.000054658 -0.000042230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488763 RMS 0.000141967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370871 RMS 0.000067421 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06116 0.00124 0.00554 0.00633 0.01150 Eigenvalues --- 0.01199 0.01247 0.01594 0.01888 0.02214 Eigenvalues --- 0.02302 0.02648 0.02745 0.02954 0.03005 Eigenvalues --- 0.03307 0.03533 0.03715 0.03946 0.04414 Eigenvalues --- 0.04827 0.05148 0.05194 0.06178 0.10248 Eigenvalues --- 0.10332 0.10529 0.10909 0.11423 0.11551 Eigenvalues --- 0.14984 0.15338 0.16132 0.25737 0.25770 Eigenvalues --- 0.26186 0.26326 0.27031 0.27049 0.27695 Eigenvalues --- 0.28128 0.32317 0.37720 0.40295 0.47417 Eigenvalues --- 0.50006 0.51261 0.52070 0.53610 0.54269 Eigenvalues --- 0.71484 Eigenvectors required to have negative eigenvalues: R3 R4 D29 D38 D32 1 -0.63324 -0.52952 -0.22689 0.20300 -0.18821 A6 D41 A27 D37 R7 1 0.16274 0.15129 0.13590 0.10556 0.08824 RFO step: Lambda0=7.803811071D-07 Lambda=-3.72727949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145223 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69409 0.00005 0.00000 0.00009 0.00009 2.69417 R2 2.69063 0.00003 0.00000 0.00012 0.00012 2.69075 R3 4.47662 0.00020 0.00000 -0.00163 -0.00163 4.47500 R4 4.47601 0.00017 0.00000 -0.00061 -0.00061 4.47540 R5 2.75925 -0.00004 0.00000 -0.00055 -0.00055 2.75870 R6 2.75362 0.00016 0.00000 0.00024 0.00024 2.75386 R7 2.59686 -0.00009 0.00000 0.00012 0.00012 2.59699 R8 2.75372 0.00012 0.00000 0.00021 0.00021 2.75393 R9 2.59603 0.00037 0.00000 0.00081 0.00081 2.59683 R10 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R11 2.56070 -0.00021 0.00000 -0.00032 -0.00032 2.56038 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.73604 0.00012 0.00000 0.00019 0.00019 2.73623 R14 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R15 2.56077 -0.00024 0.00000 -0.00037 -0.00037 2.56039 R16 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R17 2.04837 -0.00003 0.00000 0.00010 0.00010 2.04846 R18 2.05202 0.00003 0.00000 0.00007 0.00007 2.05209 R19 2.05184 0.00000 0.00000 0.00012 0.00012 2.05196 R20 2.04868 0.00005 0.00000 -0.00017 -0.00017 2.04851 A1 2.24531 -0.00003 0.00000 -0.00062 -0.00062 2.24469 A2 1.86392 0.00009 0.00000 0.00272 0.00272 1.86664 A3 1.87041 0.00000 0.00000 0.00078 0.00078 1.87119 A4 1.98533 -0.00002 0.00000 -0.00209 -0.00209 1.98324 A5 1.98220 0.00001 0.00000 -0.00042 -0.00042 1.98178 A6 1.27891 -0.00004 0.00000 0.00008 0.00008 1.27899 A7 2.05908 -0.00002 0.00000 0.00005 0.00005 2.05913 A8 2.09171 -0.00004 0.00000 -0.00057 -0.00057 2.09114 A9 2.11817 0.00006 0.00000 0.00030 0.00030 2.11847 A10 2.05897 -0.00002 0.00000 0.00003 0.00003 2.05900 A11 2.09124 0.00004 0.00000 0.00014 0.00014 2.09138 A12 2.11879 -0.00002 0.00000 -0.00032 -0.00032 2.11846 A13 2.04444 0.00002 0.00000 0.00006 0.00006 2.04450 A14 2.11919 -0.00001 0.00000 -0.00006 -0.00006 2.11913 A15 2.11944 -0.00001 0.00000 0.00000 0.00000 2.11943 A16 2.12270 -0.00002 0.00000 -0.00001 -0.00001 2.12269 A17 2.10475 0.00002 0.00000 0.00000 0.00000 2.10475 A18 2.05572 0.00000 0.00000 0.00001 0.00001 2.05573 A19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 A20 2.10473 0.00002 0.00000 0.00001 0.00001 2.10474 A21 2.12270 -0.00002 0.00000 -0.00001 -0.00001 2.12269 A22 2.11914 0.00000 0.00000 -0.00006 -0.00006 2.11908 A23 2.04454 0.00001 0.00000 -0.00001 -0.00001 2.04454 A24 2.11938 -0.00001 0.00000 0.00006 0.00006 2.11944 A25 1.59318 0.00010 0.00000 0.00137 0.00137 1.59454 A26 1.97782 -0.00002 0.00000 -0.00058 -0.00058 1.97725 A27 1.44439 0.00000 0.00000 0.00182 0.00182 1.44621 A28 2.11595 -0.00006 0.00000 -0.00060 -0.00060 2.11535 A29 2.16561 0.00009 0.00000 0.00119 0.00119 2.16680 A30 1.95238 -0.00005 0.00000 -0.00139 -0.00139 1.95100 A31 1.59417 -0.00002 0.00000 0.00017 0.00017 1.59433 A32 1.44565 -0.00002 0.00000 -0.00010 -0.00010 1.44556 A33 1.97826 0.00000 0.00000 0.00000 0.00000 1.97826 A34 2.16949 -0.00010 0.00000 -0.00199 -0.00199 2.16751 A35 2.11375 0.00008 0.00000 0.00112 0.00112 2.11488 A36 1.95015 0.00003 0.00000 0.00064 0.00064 1.95079 D1 -2.68422 -0.00001 0.00000 0.00035 0.00035 -2.68387 D2 1.41621 0.00001 0.00000 0.00048 0.00048 1.41669 D3 -0.51643 0.00006 0.00000 0.00125 0.00126 -0.51517 D4 1.02064 -0.00005 0.00000 0.00047 0.00047 1.02112 D5 -1.16211 -0.00002 0.00000 0.00061 0.00061 -1.16150 D6 -3.09475 0.00003 0.00000 0.00138 0.00138 -3.09337 D7 -0.88008 -0.00005 0.00000 0.00056 0.00056 -0.87952 D8 -3.06284 -0.00002 0.00000 0.00069 0.00069 -3.06215 D9 1.28771 0.00003 0.00000 0.00146 0.00147 1.28917 D10 2.67558 -0.00001 0.00000 0.00236 0.00236 2.67794 D11 0.50408 0.00009 0.00000 0.00438 0.00438 0.50846 D12 -1.42666 0.00007 0.00000 0.00373 0.00373 -1.42294 D13 -1.02476 -0.00005 0.00000 0.00181 0.00181 -1.02295 D14 3.08692 0.00005 0.00000 0.00383 0.00383 3.09075 D15 1.15618 0.00003 0.00000 0.00318 0.00318 1.15936 D16 0.87995 -0.00009 0.00000 -0.00040 -0.00040 0.87955 D17 -1.29155 0.00001 0.00000 0.00163 0.00163 -1.28993 D18 3.06089 -0.00001 0.00000 0.00097 0.00097 3.06186 D19 -0.00198 0.00001 0.00000 0.00160 0.00160 -0.00038 D20 2.96201 -0.00002 0.00000 0.00058 0.00058 2.96260 D21 -2.96560 0.00002 0.00000 0.00288 0.00288 -2.96272 D22 -0.00160 -0.00001 0.00000 0.00186 0.00186 0.00026 D23 0.02563 0.00001 0.00000 -0.00033 -0.00033 0.02530 D24 -3.13286 0.00000 0.00000 -0.00047 -0.00047 -3.13333 D25 2.98640 -0.00001 0.00000 -0.00172 -0.00172 2.98469 D26 -0.17208 -0.00002 0.00000 -0.00186 -0.00186 -0.17394 D27 0.79460 0.00000 0.00000 -0.00158 -0.00158 0.79302 D28 2.86228 0.00002 0.00000 -0.00154 -0.00154 2.86073 D29 -0.63866 -0.00007 0.00000 -0.00463 -0.00463 -0.64329 D30 -2.16285 0.00002 0.00000 -0.00023 -0.00023 -2.16308 D31 -0.09518 0.00004 0.00000 -0.00019 -0.00019 -0.09537 D32 2.68708 -0.00005 0.00000 -0.00328 -0.00328 2.68380 D33 3.13559 -0.00002 0.00000 -0.00162 -0.00162 3.13397 D34 -0.02278 -0.00003 0.00000 -0.00194 -0.00194 -0.02472 D35 0.17454 0.00001 0.00000 -0.00063 -0.00063 0.17391 D36 -2.98382 -0.00001 0.00000 -0.00096 -0.00096 -2.98478 D37 -0.79277 0.00001 0.00000 -0.00047 -0.00047 -0.79324 D38 0.64242 -0.00002 0.00000 -0.00034 -0.00034 0.64208 D39 -2.86089 0.00000 0.00000 -0.00099 -0.00099 -2.86188 D40 2.16499 -0.00002 0.00000 -0.00149 -0.00149 2.16351 D41 -2.68300 -0.00006 0.00000 -0.00135 -0.00135 -2.68435 D42 0.09687 -0.00003 0.00000 -0.00200 -0.00200 0.09487 D43 -3.12133 0.00001 0.00000 0.00054 0.00054 -3.12079 D44 0.02463 0.00003 0.00000 0.00094 0.00094 0.02557 D45 0.00276 0.00000 0.00000 0.00021 0.00021 0.00297 D46 -3.13446 0.00001 0.00000 0.00060 0.00060 -3.13386 D47 3.13687 -0.00001 0.00000 0.00010 0.00010 3.13697 D48 -0.00044 0.00000 0.00000 0.00042 0.00042 -0.00001 D49 -0.00052 0.00000 0.00000 0.00049 0.00049 -0.00003 D50 -3.13782 0.00001 0.00000 0.00081 0.00081 -3.13702 D51 -0.02504 -0.00002 0.00000 -0.00071 -0.00071 -0.02575 D52 3.13418 -0.00001 0.00000 -0.00056 -0.00056 3.13361 D53 3.12101 -0.00001 0.00000 -0.00038 -0.00038 3.12063 D54 -0.00296 0.00000 0.00000 -0.00023 -0.00023 -0.00320 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005621 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.473495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.597221 -0.002935 0.730592 2 8 0 2.944138 0.016641 0.263649 3 8 0 1.122460 -0.045249 2.072330 4 6 0 -0.794423 -0.716779 -0.461617 5 6 0 -0.806046 0.742362 -0.417949 6 6 0 -1.992272 1.400856 0.114051 7 1 0 -1.983522 2.490212 0.147152 8 6 0 -3.067785 0.689880 0.530612 9 1 0 -3.963698 1.179447 0.911064 10 6 0 -3.056103 -0.757383 0.487515 11 1 0 -3.943806 -1.283116 0.837758 12 6 0 -1.969457 -1.424865 0.029886 13 1 0 -1.943016 -2.513979 -0.001684 14 6 0 0.371876 -1.382327 -0.753843 15 1 0 0.482047 -2.440357 -0.545290 16 1 0 1.109240 -1.034007 -1.470913 17 6 0 0.349074 1.442924 -0.669536 18 1 0 1.092328 1.150156 -1.405018 19 1 0 0.441456 2.488516 -0.398767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425694 0.000000 3 O 1.423885 2.567814 0.000000 4 C 2.766026 3.878241 3.247504 0.000000 5 C 2.765919 3.880094 3.246683 1.459841 0.000000 6 C 3.903231 5.128994 3.953179 2.500123 1.457316 7 H 4.402034 5.514885 4.447695 3.474096 2.181918 8 C 4.720409 6.055389 4.524982 2.851558 2.453158 9 H 5.688094 7.034875 5.358864 3.940080 3.453706 10 C 4.720350 6.054099 4.525390 2.453099 2.851641 11 H 5.687999 7.032975 5.359434 3.453654 3.940165 12 C 3.903084 5.126012 3.954095 1.457280 2.500191 13 H 4.401687 5.509874 4.448967 2.181909 3.474152 14 C 2.368066 3.099827 3.215339 1.374265 2.452474 15 H 2.968588 3.571150 3.605358 2.146415 3.435855 16 H 2.479488 2.734852 3.678639 2.177900 2.816477 17 C 2.368278 3.104750 3.214127 2.452577 1.374185 18 H 2.478985 2.738340 3.677206 2.816963 2.178170 19 H 2.969608 3.579438 3.604170 3.435879 2.146085 6 7 8 9 10 6 C 0.000000 7 H 1.089894 0.000000 8 C 1.354894 2.136320 0.000000 9 H 2.137936 2.494547 1.089532 0.000000 10 C 2.434996 3.437026 1.447951 2.180466 0.000000 11 H 3.396460 4.307860 2.180474 2.463734 1.089533 12 C 2.827067 3.916858 2.434995 3.396457 1.354902 13 H 3.916855 5.006567 3.437027 4.307861 2.136331 14 C 3.753471 4.621282 4.216057 5.303943 3.698996 15 H 4.616482 5.555989 4.853581 5.915116 4.051863 16 H 4.249712 4.960184 4.942209 6.025603 4.611079 17 C 2.469348 2.684175 3.698967 4.600839 4.216082 18 H 3.447489 3.696732 4.611405 5.561339 4.942657 19 H 2.714594 2.485668 4.051371 4.778567 4.853274 11 12 13 14 15 11 H 0.000000 12 C 2.137945 0.000000 13 H 2.494564 1.089892 0.000000 14 C 4.600886 2.469389 2.684233 0.000000 15 H 4.779143 2.715128 2.486334 1.084001 0.000000 16 H 5.561052 3.447252 3.696650 1.085920 1.796655 17 C 5.303966 3.753530 4.621340 2.826601 3.887543 18 H 6.026069 4.250201 4.960700 2.712296 3.742106 19 H 5.914789 4.616362 5.555928 3.887717 4.931217 16 17 18 19 16 H 0.000000 17 C 2.712055 0.000000 18 H 2.185222 1.085851 0.000000 19 H 3.742138 1.084026 1.796492 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 16 0 1.810967 0.001401 0.370573 2 8 0 3.125488 -0.003482 -0.181346 3 8 0 1.422421 0.003609 1.740418 4 6 0 -0.655754 -0.730293 -0.644714 5 6 0 -0.656356 0.729547 -0.645510 6 6 0 -1.802553 1.412931 -0.059856 7 1 0 -1.785579 2.502691 -0.061059 8 6 0 -2.853328 0.723161 0.445938 9 1 0 -3.720412 1.230879 0.867207 10 6 0 -2.852564 -0.724790 0.446933 11 1 0 -3.719096 -1.232854 0.868923 12 6 0 -1.801055 -1.414135 -0.057935 13 1 0 -1.782811 -2.503874 -0.057448 14 6 0 0.485793 -1.413266 -0.989710 15 1 0 0.603068 -2.465252 -0.755978 16 1 0 1.177924 -1.092568 -1.762581 17 6 0 0.484314 1.413333 -0.991476 18 1 0 1.177541 1.092653 -1.763275 19 1 0 0.599644 2.465962 -0.759562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7010720 0.6545872 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 337.7095727800 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000049 0.000145 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400212995896E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 16 0.000010084 -0.000094500 -0.000004198 2 8 0.000011482 0.000061281 0.000022827 3 8 0.000008450 0.000005788 0.000019787 4 6 0.000055917 -0.000026777 0.000016036 5 6 -0.000058648 -0.000015141 -0.000069097 6 6 0.000002830 0.000025487 0.000027051 7 1 0.000002738 0.000002704 0.000004440 8 6 -0.000014927 0.000027691 -0.000014550 9 1 -0.000001762 -0.000002750 0.000005510 10 6 -0.000009062 -0.000028087 -0.000010974 11 1 -0.000001642 0.000002681 0.000007893 12 6 -0.000011767 -0.000021026 0.000030335 13 1 0.000001778 -0.000002756 -0.000004784 14 6 -0.000017977 0.000008877 0.000001964 15 1 -0.000014121 -0.000003818 -0.000026798 16 1 0.000003003 -0.000005158 0.000020188 17 6 0.000038062 0.000082209 -0.000007127 18 1 -0.000020033 -0.000024009 -0.000018976 19 1 0.000015596 0.000007304 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094500 RMS 0.000027605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053413 RMS 0.000013822 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 12 13 14 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 --- -0.05642 0.00358 0.00477 0.00615 0.01160 Eigenvalues --- 0.01192 0.01273 0.01573 0.01920 0.02214 Eigenvalues --- 0.02299 0.02626 0.02739 0.02856 0.02959 Eigenvalues --- 0.03302 0.03513 0.03683 0.03985 0.04423 Eigenvalues --- 0.04717 0.05101 0.05208 0.06044 0.10216 Eigenvalues --- 0.10434 0.10566 0.10909 0.11427 0.11560 Eigenvalues --- 0.14985 0.15343 0.16131 0.25747 0.25772 Eigenvalues --- 0.26189 0.26331 0.27035 0.27058 0.27698 Eigenvalues --- 0.28128 0.32653 0.37778 0.40346 0.47650 Eigenvalues --- 0.50008 0.51261 0.52079 0.53626 0.54269 Eigenvalues --- 0.71578 Eigenvectors required to have negative eigenvalues: R3 R4 D29 D38 D32 1 0.61199 0.55245 0.21695 -0.20824 0.18764 A6 D41 A27 D37 A32 1 -0.16379 -0.16048 -0.13754 -0.10499 -0.09142 RFO step: Lambda0=1.815883194D-08 Lambda=-7.87362695D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149339 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69417 0.00000 0.00000 0.00012 0.00012 2.69429 R2 2.69075 0.00002 0.00000 0.00013 0.00013 2.69088 R3 4.47500 0.00002 0.00000 0.00186 0.00186 4.47686 R4 4.47540 0.00004 0.00000 -0.00267 -0.00267 4.47273 R5 2.75870 0.00003 0.00000 -0.00022 -0.00022 2.75848 R6 2.75386 0.00003 0.00000 0.00006 0.00006 2.75392 R7 2.59699 -0.00001 0.00000 0.00009 0.00009 2.59707 R8 2.75393 0.00002 0.00000 -0.00007 -0.00007 2.75386 R9 2.59683 0.00005 0.00000 0.00069 0.00069 2.59752 R10 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R11 2.56038 0.00001 0.00000 0.00006 0.00006 2.56044 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.73623 0.00004 0.00000 0.00004 0.00004 2.73627 R14 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R15 2.56039 0.00001 0.00000 0.00001 0.00001 2.56041 R16 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R17 2.04846 0.00000 0.00000 -0.00005 -0.00005 2.04841 R18 2.05209 -0.00001 0.00000 -0.00014 -0.00014 2.05195 R19 2.05196 0.00001 0.00000 0.00014 0.00014 2.05210 R20 2.04851 0.00001 0.00000 -0.00003 -0.00003 2.04848 A1 2.24469 -0.00002 0.00000 -0.00088 -0.00088 2.24381 A2 1.86664 0.00003 0.00000 0.00219 0.00219 1.86883 A3 1.87119 -0.00002 0.00000 -0.00183 -0.00183 1.86935 A4 1.98324 0.00001 0.00000 -0.00005 -0.00005 1.98319 A5 1.98178 0.00001 0.00000 0.00101 0.00101 1.98279 A6 1.27899 0.00000 0.00000 0.00007 0.00007 1.27906 A7 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 A8 2.09114 0.00000 0.00000 0.00004 0.00004 2.09118 A9 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A10 2.05900 0.00001 0.00000 0.00012 0.00012 2.05911 A11 2.09138 -0.00001 0.00000 -0.00021 -0.00021 2.09117 A12 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A13 2.04450 0.00000 0.00000 0.00006 0.00006 2.04456 A14 2.11913 -0.00001 0.00000 -0.00014 -0.00014 2.11899 A15 2.11943 0.00000 0.00000 0.00008 0.00008 2.11951 A16 2.12269 0.00000 0.00000 0.00006 0.00006 2.12275 A17 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A18 2.05573 -0.00001 0.00000 -0.00008 -0.00008 2.05565 A19 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 A20 2.10474 0.00000 0.00000 0.00002 0.00002 2.10476 A21 2.12269 0.00000 0.00000 0.00007 0.00007 2.12276 A22 2.11908 0.00000 0.00000 -0.00011 -0.00011 2.11897 A23 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A24 2.11944 0.00001 0.00000 0.00010 0.00010 2.11954 A25 1.59454 0.00001 0.00000 -0.00025 -0.00025 1.59429 A26 1.97725 0.00001 0.00000 0.00127 0.00127 1.97851 A27 1.44621 -0.00001 0.00000 -0.00135 -0.00135 1.44486 A28 2.11535 0.00000 0.00000 -0.00013 -0.00013 2.11522 A29 2.16680 0.00000 0.00000 0.00005 0.00005 2.16685 A30 1.95100 0.00000 0.00000 0.00020 0.00020 1.95120 A31 1.59433 -0.00001 0.00000 0.00064 0.00064 1.59497 A32 1.44556 0.00001 0.00000 0.00148 0.00148 1.44704 A33 1.97826 0.00000 0.00000 -0.00094 -0.00094 1.97732 A34 2.16751 -0.00001 0.00000 -0.00095 -0.00095 2.16656 A35 2.11488 0.00001 0.00000 0.00022 0.00022 2.11510 A36 1.95079 0.00001 0.00000 0.00024 0.00024 1.95103 D1 -2.68387 0.00002 0.00000 0.00251 0.00251 -2.68136 D2 1.41669 0.00002 0.00000 0.00237 0.00237 1.41907 D3 -0.51517 0.00002 0.00000 0.00267 0.00267 -0.51250 D4 1.02112 0.00000 0.00000 0.00120 0.00120 1.02231 D5 -1.16150 0.00000 0.00000 0.00106 0.00106 -1.16045 D6 -3.09337 0.00000 0.00000 0.00136 0.00136 -3.09201 D7 -0.87952 -0.00001 0.00000 0.00004 0.00004 -0.87948 D8 -3.06215 -0.00001 0.00000 -0.00009 -0.00009 -3.06224 D9 1.28917 -0.00001 0.00000 0.00021 0.00021 1.28938 D10 2.67794 0.00003 0.00000 0.00267 0.00267 2.68061 D11 0.50846 0.00004 0.00000 0.00380 0.00380 0.51226 D12 -1.42294 0.00004 0.00000 0.00296 0.00296 -1.41998 D13 -1.02295 -0.00001 0.00000 0.00007 0.00007 -1.02288 D14 3.09075 0.00000 0.00000 0.00120 0.00120 3.09195 D15 1.15936 -0.00001 0.00000 0.00036 0.00036 1.15971 D16 0.87955 -0.00001 0.00000 -0.00013 -0.00013 0.87942 D17 -1.28993 0.00001 0.00000 0.00100 0.00100 -1.28893 D18 3.06186 0.00000 0.00000 0.00015 0.00015 3.06201 D19 -0.00038 0.00001 0.00000 0.00120 0.00120 0.00082 D20 2.96260 0.00000 0.00000 0.00051 0.00051 2.96311 D21 -2.96272 0.00000 0.00000 0.00048 0.00048 -2.96224 D22 0.00026 -0.00001 0.00000 -0.00022 -0.00022 0.00004 D23 0.02530 0.00000 0.00000 0.00038 0.00038 0.02568 D24 -3.13333 0.00000 0.00000 0.00013 0.00013 -3.13320 D25 2.98469 0.00000 0.00000 0.00112 0.00112 2.98580 D26 -0.17394 0.00000 0.00000 0.00087 0.00087 -0.17308 D27 0.79302 0.00001 0.00000 -0.00054 -0.00054 0.79247 D28 2.86073 0.00002 0.00000 0.00078 0.00078 2.86152 D29 -0.64329 0.00001 0.00000 0.00127 0.00127 -0.64202 D30 -2.16308 0.00000 0.00000 -0.00129 -0.00129 -2.16438 D31 -0.09537 0.00002 0.00000 0.00003 0.00003 -0.09533 D32 2.68380 0.00001 0.00000 0.00052 0.00052 2.68432 D33 3.13397 -0.00001 0.00000 -0.00224 -0.00224 3.13174 D34 -0.02472 -0.00001 0.00000 -0.00219 -0.00219 -0.02691 D35 0.17391 0.00000 0.00000 -0.00151 -0.00151 0.17240 D36 -2.98478 0.00000 0.00000 -0.00147 -0.00147 -2.98625 D37 -0.79324 0.00001 0.00000 -0.00024 -0.00024 -0.79348 D38 0.64208 0.00001 0.00000 0.00205 0.00205 0.64413 D39 -2.86188 0.00001 0.00000 0.00038 0.00038 -2.86149 D40 2.16351 0.00000 0.00000 -0.00094 -0.00094 2.16256 D41 -2.68435 0.00000 0.00000 0.00135 0.00135 -2.68301 D42 0.09487 0.00000 0.00000 -0.00032 -0.00032 0.09455 D43 -3.12079 0.00000 0.00000 0.00099 0.00099 -3.11980 D44 0.02557 0.00001 0.00000 0.00156 0.00156 0.02713 D45 0.00297 0.00000 0.00000 0.00103 0.00103 0.00400 D46 -3.13386 0.00000 0.00000 0.00161 0.00161 -3.13225 D47 3.13697 -0.00001 0.00000 -0.00029 -0.00029 3.13668 D48 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00009 D49 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00023 D50 -3.13702 0.00001 0.00000 0.00066 0.00066 -3.13636 D51 -0.02575 0.00000 0.00000 -0.00108 -0.00108 -0.02683 D52 3.13361 0.00000 0.00000 -0.00081 -0.00081 3.13280 D53 3.12063 0.00000 0.00000 -0.00066 -0.00066 3.11996 D54 -0.00320 0.00001 0.00000 -0.00040 -0.00040 -0.00360 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010145 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-3.845614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.597671 -0.002048 0.730210 2 8 0 2.944556 0.022009 0.263195 3 8 0 1.124260 -0.044807 2.072483 4 6 0 -0.794671 -0.717268 -0.461127 5 6 0 -0.806063 0.741766 -0.417628 6 6 0 -1.991719 1.400619 0.115101 7 1 0 -1.981883 2.489906 0.150032 8 6 0 -3.068025 0.689919 0.530181 9 1 0 -3.963973 1.179642 0.910362 10 6 0 -3.056953 -0.757350 0.486480 11 1 0 -3.945220 -1.282752 0.835805 12 6 0 -1.970068 -1.425161 0.029877 13 1 0 -1.943717 -2.514279 -0.001461 14 6 0 0.371475 -1.383091 -0.753557 15 1 0 0.481109 -2.441250 -0.545517 16 1 0 1.109248 -1.034493 -1.469955 17 6 0 0.349613 1.442051 -0.669426 18 1 0 1.091340 1.149037 -1.406460 19 1 0 0.442731 2.487545 -0.398601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425756 0.000000 3 O 1.423954 2.567386 0.000000 4 C 2.766609 3.879819 3.248643 0.000000 5 C 2.765633 3.879267 3.247383 1.459726 0.000000 6 C 3.902506 5.127310 3.953470 2.500081 1.457281 7 H 4.399959 5.511181 4.446202 3.474039 2.181922 8 C 4.720969 6.055454 4.527005 2.851492 2.453060 9 H 5.688649 7.034679 5.360962 3.940015 3.453648 10 C 4.721802 6.056019 4.528318 2.453057 2.851537 11 H 5.689903 7.035574 5.362975 3.453659 3.940059 12 C 3.904418 5.128573 3.956322 1.457311 2.500148 13 H 4.403189 5.513439 4.451069 2.181937 3.474087 14 C 2.369051 3.103037 3.216239 1.374311 2.452440 15 H 2.970504 3.576343 3.607008 2.146358 3.435805 16 H 2.478957 2.736487 3.678121 2.177906 2.816186 17 C 2.366865 3.101618 3.213860 2.452637 1.374550 18 H 2.479259 2.737216 3.678233 2.816697 2.178026 19 H 2.967519 3.574349 3.603269 3.435971 2.146531 6 7 8 9 10 6 C 0.000000 7 H 1.089891 0.000000 8 C 1.354925 2.136392 0.000000 9 H 2.138003 2.494709 1.089535 0.000000 10 C 2.435052 3.437098 1.447972 2.180435 0.000000 11 H 3.396477 4.307890 2.180437 2.463593 1.089538 12 C 2.827148 3.916928 2.435032 3.396455 1.354909 13 H 3.916927 5.006623 3.437092 4.307889 2.136394 14 C 3.753437 4.621133 4.216102 5.303992 3.699103 15 H 4.616411 5.555755 4.853627 5.915166 4.051964 16 H 4.249490 4.959923 4.942039 6.025435 4.611039 17 C 2.469621 2.684284 3.699325 4.601261 4.216417 18 H 3.447272 3.696659 4.611039 5.561005 4.942253 19 H 2.715114 2.485912 4.052099 4.779439 4.853916 11 12 13 14 15 11 H 0.000000 12 C 2.137996 0.000000 13 H 2.494732 1.089888 0.000000 14 C 4.601086 2.469486 2.684278 0.000000 15 H 4.779388 2.715102 2.486184 1.083974 0.000000 16 H 5.561097 3.447361 3.696868 1.085844 1.796694 17 C 5.304324 3.753777 4.621481 2.826479 3.887502 18 H 6.025635 4.249915 4.960391 2.712225 3.742161 19 H 5.915489 4.616759 5.556177 3.887531 4.931133 16 17 18 19 16 H 0.000000 17 C 2.711303 0.000000 18 H 2.184527 1.085926 0.000000 19 H 3.741229 1.084009 1.796684 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 16 0 1.811230 0.000706 0.370144 2 8 0 3.125721 -0.001347 -0.182026 3 8 0 1.424110 0.004165 1.740462 4 6 0 -0.656783 -0.731290 -0.643373 5 6 0 -0.655951 0.728433 -0.645807 6 6 0 -1.800941 1.413732 -0.060119 7 1 0 -1.781860 2.503456 -0.060652 8 6 0 -2.853158 0.725579 0.444963 9 1 0 -3.719855 1.234586 0.865480 10 6 0 -2.854245 -0.722391 0.446841 11 1 0 -3.721804 -1.229004 0.868476 12 6 0 -1.803026 -1.413412 -0.056354 13 1 0 -1.785764 -2.503162 -0.054541 14 6 0 0.484016 -1.415838 -0.987908 15 1 0 0.599854 -2.467828 -0.753602 16 1 0 1.176841 -1.096194 -1.760487 17 6 0 0.485816 1.410636 -0.992730 18 1 0 1.177125 1.088326 -1.765674 19 1 0 0.602768 2.463297 -0.761860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057082 0.7008614 0.6543666 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 337.6969676255 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000528 -0.000067 0.000261 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400198491445E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011036 -0.000035138 -0.000018127 2 8 -0.000014294 0.000009413 -0.000002933 3 8 -0.000020721 0.000005370 -0.000023917 4 6 0.000043335 -0.000045722 -0.000030796 5 6 0.000140932 0.000137596 0.000017994 6 6 0.000018132 -0.000001152 -0.000011511 7 1 -0.000012860 0.000000390 -0.000023819 8 6 -0.000002926 -0.000001551 0.000013436 9 1 0.000006256 0.000002731 0.000008405 10 6 -0.000015868 0.000004469 -0.000004867 11 1 0.000006259 -0.000002580 0.000008146 12 6 0.000009953 0.000002834 -0.000005864 13 1 -0.000004435 0.000000557 -0.000006614 14 6 -0.000004521 0.000067010 0.000066310 15 1 0.000007213 -0.000001825 -0.000005770 16 1 0.000003435 -0.000024052 -0.000027571 17 6 -0.000145611 -0.000111575 0.000035638 18 1 -0.000002780 0.000001323 0.000011259 19 1 -0.000000464 -0.000008095 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145611 RMS 0.000040747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180531 RMS 0.000021009 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 12 13 14 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 --- -0.05654 0.00272 0.00583 0.00813 0.01161 Eigenvalues --- 0.01215 0.01317 0.01564 0.01895 0.02161 Eigenvalues --- 0.02268 0.02599 0.02719 0.02759 0.02959 Eigenvalues --- 0.03264 0.03481 0.03590 0.04031 0.04486 Eigenvalues --- 0.04689 0.05098 0.05220 0.06072 0.10223 Eigenvalues --- 0.10474 0.10592 0.10909 0.11430 0.11565 Eigenvalues --- 0.14985 0.15351 0.16132 0.25748 0.25773 Eigenvalues --- 0.26190 0.26333 0.27036 0.27063 0.27699 Eigenvalues --- 0.28128 0.32768 0.37808 0.40389 0.47754 Eigenvalues --- 0.50007 0.51263 0.52089 0.53637 0.54269 Eigenvalues --- 0.71568 Eigenvectors required to have negative eigenvalues: R3 R4 D29 D38 D32 1 0.58976 0.58226 0.21473 -0.20764 0.18815 D41 A6 A27 A32 D37 1 -0.16686 -0.16286 -0.13175 -0.09962 -0.09212 RFO step: Lambda0=2.005251311D-08 Lambda=-4.82499910D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088639 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69429 -0.00001 0.00000 -0.00010 -0.00010 2.69419 R2 2.69088 -0.00002 0.00000 -0.00006 -0.00006 2.69082 R3 4.47686 -0.00006 0.00000 -0.00093 -0.00093 4.47593 R4 4.47273 -0.00003 0.00000 0.00146 0.00146 4.47419 R5 2.75848 0.00003 0.00000 0.00019 0.00019 2.75867 R6 2.75392 0.00000 0.00000 0.00001 0.00001 2.75393 R7 2.59707 -0.00004 0.00000 -0.00007 -0.00007 2.59700 R8 2.75386 -0.00001 0.00000 0.00000 0.00000 2.75386 R9 2.59752 -0.00018 0.00000 -0.00081 -0.00081 2.59671 R10 2.05960 0.00000 0.00000 0.00001 0.00001 2.05960 R11 2.56044 0.00000 0.00000 0.00001 0.00001 2.56045 R12 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R13 2.73627 0.00000 0.00000 0.00001 0.00001 2.73628 R14 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R15 2.56041 0.00001 0.00000 0.00004 0.00004 2.56045 R16 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R17 2.04841 0.00000 0.00000 0.00011 0.00011 2.04853 R18 2.05195 0.00001 0.00000 0.00001 0.00001 2.05196 R19 2.05210 -0.00001 0.00000 0.00000 0.00000 2.05210 R20 2.04848 -0.00001 0.00000 -0.00002 -0.00002 2.04846 A1 2.24381 0.00002 0.00000 0.00054 0.00054 2.24435 A2 1.86883 0.00000 0.00000 0.00068 0.00068 1.86951 A3 1.86935 0.00000 0.00000 0.00029 0.00029 1.86964 A4 1.98319 0.00000 0.00000 -0.00100 -0.00100 1.98218 A5 1.98279 -0.00002 0.00000 -0.00065 -0.00065 1.98214 A6 1.27906 0.00000 0.00000 -0.00021 -0.00021 1.27885 A7 2.05917 -0.00001 0.00000 -0.00013 -0.00013 2.05904 A8 2.09118 0.00001 0.00000 0.00017 0.00017 2.09134 A9 2.11851 0.00000 0.00000 -0.00011 -0.00011 2.11840 A10 2.05911 0.00000 0.00000 0.00003 0.00003 2.05915 A11 2.09117 0.00001 0.00000 -0.00024 -0.00024 2.09092 A12 2.11845 -0.00001 0.00000 0.00027 0.00027 2.11872 A13 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04453 A14 2.11899 0.00000 0.00000 0.00005 0.00005 2.11904 A15 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11948 A16 2.12275 0.00000 0.00000 -0.00003 -0.00003 2.12272 A17 2.10477 0.00000 0.00000 -0.00003 -0.00003 2.10474 A18 2.05565 0.00000 0.00000 0.00006 0.00006 2.05571 A19 2.05565 0.00000 0.00000 0.00005 0.00005 2.05570 A20 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A21 2.12276 0.00000 0.00000 -0.00005 -0.00005 2.12272 A22 2.11897 0.00000 0.00000 0.00011 0.00011 2.11907 A23 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A24 2.11954 0.00000 0.00000 -0.00010 -0.00010 2.11945 A25 1.59429 -0.00003 0.00000 0.00012 0.00012 1.59441 A26 1.97851 0.00000 0.00000 -0.00040 -0.00040 1.97812 A27 1.44486 0.00003 0.00000 0.00082 0.00082 1.44567 A28 2.11522 0.00001 0.00000 -0.00010 -0.00010 2.11512 A29 2.16685 0.00000 0.00000 0.00038 0.00038 2.16723 A30 1.95120 -0.00002 0.00000 -0.00043 -0.00043 1.95077 A31 1.59497 0.00000 0.00000 -0.00040 -0.00040 1.59457 A32 1.44704 0.00000 0.00000 -0.00058 -0.00058 1.44646 A33 1.97732 0.00000 0.00000 0.00028 0.00028 1.97760 A34 2.16656 0.00001 0.00000 0.00025 0.00025 2.16680 A35 2.11510 -0.00001 0.00000 0.00016 0.00016 2.11526 A36 1.95103 0.00000 0.00000 -0.00015 -0.00015 1.95087 D1 -2.68136 0.00001 0.00000 -0.00002 -0.00002 -2.68138 D2 1.41907 0.00001 0.00000 0.00016 0.00016 1.41923 D3 -0.51250 0.00001 0.00000 0.00030 0.00030 -0.51220 D4 1.02231 -0.00001 0.00000 -0.00054 -0.00054 1.02177 D5 -1.16045 -0.00001 0.00000 -0.00036 -0.00036 -1.16081 D6 -3.09201 -0.00001 0.00000 -0.00022 -0.00022 -3.09223 D7 -0.87948 0.00001 0.00000 0.00008 0.00008 -0.87940 D8 -3.06224 0.00001 0.00000 0.00026 0.00026 -3.06198 D9 1.28938 0.00002 0.00000 0.00040 0.00040 1.28978 D10 2.68061 0.00001 0.00000 0.00122 0.00122 2.68183 D11 0.51226 0.00000 0.00000 0.00088 0.00088 0.51314 D12 -1.41998 0.00000 0.00000 0.00128 0.00128 -1.41870 D13 -1.02288 0.00002 0.00000 0.00168 0.00168 -1.02121 D14 3.09195 0.00000 0.00000 0.00134 0.00134 3.09329 D15 1.15971 0.00000 0.00000 0.00174 0.00174 1.16145 D16 0.87942 0.00002 0.00000 0.00060 0.00060 0.88002 D17 -1.28893 0.00000 0.00000 0.00027 0.00027 -1.28867 D18 3.06201 0.00000 0.00000 0.00066 0.00067 3.06268 D19 0.00082 -0.00001 0.00000 0.00035 0.00035 0.00117 D20 2.96311 0.00000 0.00000 0.00074 0.00074 2.96384 D21 -2.96224 0.00000 0.00000 0.00081 0.00081 -2.96143 D22 0.00004 0.00000 0.00000 0.00120 0.00120 0.00124 D23 0.02568 -0.00001 0.00000 -0.00092 -0.00092 0.02476 D24 -3.13320 0.00000 0.00000 -0.00081 -0.00081 -3.13401 D25 2.98580 -0.00001 0.00000 -0.00136 -0.00136 2.98444 D26 -0.17308 0.00000 0.00000 -0.00125 -0.00125 -0.17433 D27 0.79247 0.00001 0.00000 -0.00020 -0.00020 0.79228 D28 2.86152 0.00000 0.00000 -0.00063 -0.00063 2.86088 D29 -0.64202 -0.00001 0.00000 -0.00124 -0.00124 -0.64326 D30 -2.16438 0.00001 0.00000 0.00028 0.00028 -2.16409 D31 -0.09533 0.00000 0.00000 -0.00015 -0.00015 -0.09549 D32 2.68432 -0.00001 0.00000 -0.00076 -0.00076 2.68355 D33 3.13174 0.00001 0.00000 0.00067 0.00067 3.13240 D34 -0.02691 0.00001 0.00000 0.00057 0.00057 -0.02634 D35 0.17240 0.00001 0.00000 0.00033 0.00033 0.17273 D36 -2.98625 0.00001 0.00000 0.00023 0.00023 -2.98601 D37 -0.79348 0.00000 0.00000 -0.00074 -0.00074 -0.79422 D38 0.64413 -0.00001 0.00000 -0.00173 -0.00173 0.64240 D39 -2.86149 0.00000 0.00000 -0.00086 -0.00086 -2.86236 D40 2.16256 0.00000 0.00000 -0.00037 -0.00037 2.16220 D41 -2.68301 0.00000 0.00000 -0.00136 -0.00136 -2.68436 D42 0.09455 0.00001 0.00000 -0.00049 -0.00049 0.09406 D43 -3.11980 -0.00001 0.00000 -0.00087 -0.00087 -3.12067 D44 0.02713 -0.00001 0.00000 -0.00095 -0.00095 0.02618 D45 0.00400 -0.00001 0.00000 -0.00097 -0.00097 0.00303 D46 -3.13225 -0.00001 0.00000 -0.00105 -0.00105 -3.13330 D47 3.13668 0.00000 0.00000 0.00036 0.00036 3.13704 D48 0.00009 0.00000 0.00000 0.00037 0.00037 0.00046 D49 0.00023 0.00000 0.00000 0.00028 0.00028 0.00051 D50 -3.13636 0.00000 0.00000 0.00029 0.00029 -3.13607 D51 -0.02683 0.00001 0.00000 0.00058 0.00058 -0.02624 D52 3.13280 0.00000 0.00000 0.00046 0.00046 3.13326 D53 3.11996 0.00001 0.00000 0.00060 0.00060 3.12056 D54 -0.00360 0.00001 0.00000 0.00048 0.00048 -0.00312 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004531 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-2.312613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.597268 -0.002246 0.730501 2 8 0 2.944544 0.022220 0.264801 3 8 0 1.121862 -0.045329 2.072026 4 6 0 -0.794468 -0.717030 -0.461613 5 6 0 -0.806022 0.742095 -0.417865 6 6 0 -1.991614 1.400765 0.115230 7 1 0 -1.982097 2.490072 0.149721 8 6 0 -3.067546 0.689936 0.531073 9 1 0 -3.963107 1.179567 0.912268 10 6 0 -3.056539 -0.757320 0.486736 11 1 0 -3.944572 -1.282894 0.836379 12 6 0 -1.969936 -1.424971 0.029167 13 1 0 -1.943895 -2.514077 -0.003017 14 6 0 0.371770 -1.382875 -0.753447 15 1 0 0.481323 -2.441004 -0.544901 16 1 0 1.109696 -1.035118 -1.470108 17 6 0 0.349212 1.442062 -0.670226 18 1 0 1.091342 1.148425 -1.406603 19 1 0 0.442493 2.487720 -0.400131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425702 0.000000 3 O 1.423923 2.567643 0.000000 4 C 2.766306 3.879997 3.246973 0.000000 5 C 2.765608 3.879562 3.245972 1.459827 0.000000 6 C 3.902187 5.127222 3.951452 2.500193 1.457280 7 H 4.400091 5.511382 4.445006 3.474147 2.181909 8 C 4.720103 6.054913 4.523969 2.851642 2.453099 9 H 5.687485 7.033797 5.357455 3.940165 3.453668 10 C 4.720962 6.055571 4.525386 2.453153 2.851558 11 H 5.688872 7.034909 5.359771 3.453715 3.940077 12 C 3.903967 5.128547 3.954226 1.457317 2.500143 13 H 4.403087 5.513743 4.449650 2.181942 3.474121 14 C 2.368561 3.103270 3.214804 1.374273 2.452613 15 H 2.969768 3.576387 3.605254 2.146315 3.435916 16 H 2.479360 2.737615 3.677845 2.178091 2.817033 17 C 2.367637 3.102576 3.213918 2.452183 1.374119 18 H 2.479358 2.737935 3.677886 2.815884 2.177773 19 H 2.968462 3.575065 3.604087 3.435735 2.146231 6 7 8 9 10 6 C 0.000000 7 H 1.089894 0.000000 8 C 1.354930 2.136380 0.000000 9 H 2.137986 2.494654 1.089531 0.000000 10 C 2.435039 3.437086 1.447977 2.180475 0.000000 11 H 3.396488 4.307909 2.180468 2.463699 1.089532 12 C 2.827130 3.916918 2.435054 3.396500 1.354930 13 H 3.916919 5.006625 3.437084 4.307896 2.136360 14 C 3.753510 4.621268 4.216092 5.303948 3.699010 15 H 4.616317 5.555758 4.853347 5.914798 4.051609 16 H 4.250288 4.960846 4.942660 6.026099 4.611283 17 C 2.469435 2.684332 3.699060 4.601009 4.216039 18 H 3.447357 3.697051 4.610982 5.561078 4.941813 19 H 2.715132 2.486157 4.052103 4.779431 4.853869 11 12 13 14 15 11 H 0.000000 12 C 2.137982 0.000000 13 H 2.494616 1.089893 0.000000 14 C 4.600908 2.469381 2.684225 0.000000 15 H 4.778881 2.714875 2.486093 1.084034 0.000000 16 H 5.561196 3.447310 3.696497 1.085851 1.796490 17 C 5.303944 3.753329 4.621098 2.826253 3.887334 18 H 6.025173 4.249144 4.959499 2.711434 3.741477 19 H 5.915473 4.616629 5.556125 3.887331 4.931003 16 17 18 19 16 H 0.000000 17 C 2.711931 0.000000 18 H 2.184543 1.085925 0.000000 19 H 3.741710 1.083998 1.796581 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 16 0 1.811021 0.000589 0.370390 2 8 0 3.125997 -0.000801 -0.180485 3 8 0 1.421839 0.003426 1.740093 4 6 0 -0.656356 -0.731016 -0.644132 5 6 0 -0.655792 0.728810 -0.646033 6 6 0 -1.800763 1.413728 -0.059866 7 1 0 -1.782121 2.503463 -0.060611 8 6 0 -2.852509 0.725282 0.445810 9 1 0 -3.718806 1.234073 0.867399 10 6 0 -2.853580 -0.722694 0.446782 11 1 0 -3.720851 -1.229625 0.868615 12 6 0 -1.802637 -1.413400 -0.057477 13 1 0 -1.785646 -2.503160 -0.056696 14 6 0 0.484635 -1.415406 -0.988190 15 1 0 0.600510 -2.467385 -0.753573 16 1 0 1.177577 -1.096407 -1.760941 17 6 0 0.485444 1.410842 -0.993332 18 1 0 1.177233 1.088131 -1.765677 19 1 0 0.602420 2.463609 -0.763004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055319 0.7010591 0.6545693 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 337.7107019973 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 0.000088 -0.000037 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400187638235E-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 16 -0.000006198 -0.000026958 0.000014162 2 8 -0.000000287 0.000002750 0.000000463 3 8 0.000008587 0.000002728 0.000007757 4 6 -0.000001757 -0.000062738 0.000011734 5 6 -0.000092843 -0.000082780 -0.000011518 6 6 -0.000039277 0.000003602 0.000007139 7 1 -0.000002642 -0.000000548 -0.000005178 8 6 0.000025997 0.000019232 0.000000983 9 1 -0.000002144 -0.000000718 -0.000004024 10 6 0.000024154 -0.000020217 -0.000004959 11 1 -0.000000829 0.000000878 -0.000000558 12 6 -0.000026655 0.000002809 0.000028591 13 1 0.000000933 0.000000986 -0.000001200 14 6 -0.000014939 -0.000015817 -0.000002565 15 1 -0.000008124 0.000008267 -0.000011269 16 1 0.000000105 0.000020964 0.000005096 17 6 0.000123582 0.000132214 -0.000048581 18 1 0.000001934 0.000005012 0.000003675 19 1 0.000010401 0.000010335 0.000010255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132214 RMS 0.000033178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156903 RMS 0.000018639 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 12 13 14 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 --- -0.05496 0.00296 0.00585 0.00760 0.01150 Eigenvalues --- 0.01211 0.01269 0.01590 0.01903 0.02117 Eigenvalues --- 0.02307 0.02608 0.02687 0.02749 0.02965 Eigenvalues --- 0.03275 0.03473 0.03575 0.04102 0.04494 Eigenvalues --- 0.04681 0.05110 0.05230 0.06061 0.10235 Eigenvalues --- 0.10503 0.10720 0.10910 0.11428 0.11589 Eigenvalues --- 0.14988 0.15357 0.16145 0.25749 0.25774 Eigenvalues --- 0.26197 0.26333 0.27039 0.27106 0.27701 Eigenvalues --- 0.28128 0.32794 0.38008 0.40969 0.48025 Eigenvalues --- 0.50008 0.51265 0.52191 0.53742 0.54272 Eigenvalues --- 0.71628 Eigenvectors required to have negative eigenvalues: R3 R4 D38 D29 D32 1 -0.59294 -0.57624 0.21510 -0.21118 -0.18457 D41 A6 A27 D37 A32 1 0.16709 0.16249 0.13107 0.10182 0.09577 RFO step: Lambda0=1.432722781D-09 Lambda=-2.33246500D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060382 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69419 0.00000 0.00000 0.00001 0.00001 2.69420 R2 2.69082 0.00000 0.00000 0.00000 0.00000 2.69083 R3 4.47593 0.00001 0.00000 -0.00085 -0.00085 4.47508 R4 4.47419 0.00003 0.00000 0.00080 0.00080 4.47499 R5 2.75867 0.00004 0.00000 0.00004 0.00004 2.75871 R6 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R7 2.59700 -0.00001 0.00000 -0.00003 -0.00003 2.59697 R8 2.75386 0.00002 0.00000 0.00005 0.00005 2.75391 R9 2.59671 0.00016 0.00000 0.00033 0.00033 2.59704 R10 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R11 2.56045 -0.00002 0.00000 -0.00002 -0.00002 2.56042 R12 2.05891 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.56045 -0.00002 0.00000 -0.00003 -0.00003 2.56042 R16 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R17 2.04853 -0.00001 0.00000 -0.00003 -0.00003 2.04850 R18 2.05196 0.00000 0.00000 0.00005 0.00005 2.05202 R19 2.05210 0.00000 0.00000 -0.00007 -0.00007 2.05203 R20 2.04846 0.00001 0.00000 0.00000 0.00000 2.04846 A1 2.24435 0.00000 0.00000 -0.00001 -0.00001 2.24433 A2 1.86951 0.00000 0.00000 -0.00021 -0.00021 1.86930 A3 1.86964 -0.00002 0.00000 -0.00019 -0.00019 1.86945 A4 1.98218 -0.00001 0.00000 0.00001 0.00001 1.98219 A5 1.98214 0.00001 0.00000 0.00034 0.00034 1.98248 A6 1.27885 0.00003 0.00000 0.00014 0.00014 1.27899 A7 2.05904 0.00000 0.00000 0.00006 0.00006 2.05909 A8 2.09134 -0.00001 0.00000 -0.00015 -0.00015 2.09120 A9 2.11840 0.00001 0.00000 0.00008 0.00008 2.11848 A10 2.05915 -0.00001 0.00000 -0.00007 -0.00007 2.05908 A11 2.09092 0.00001 0.00000 0.00027 0.00027 2.09120 A12 2.11872 0.00000 0.00000 -0.00024 -0.00024 2.11848 A13 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A14 2.11904 0.00000 0.00000 0.00002 0.00002 2.11906 A15 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A16 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A17 2.10474 0.00001 0.00000 0.00002 0.00002 2.10476 A18 2.05571 -0.00001 0.00000 -0.00003 -0.00003 2.05568 A19 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05568 A20 2.10476 0.00001 0.00000 0.00000 0.00000 2.10476 A21 2.12272 0.00000 0.00000 0.00002 0.00002 2.12273 A22 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11906 A23 2.04453 0.00000 0.00000 -0.00002 -0.00002 2.04452 A24 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A25 1.59441 0.00001 0.00000 0.00002 0.00002 1.59443 A26 1.97812 0.00000 0.00000 -0.00002 -0.00002 1.97810 A27 1.44567 -0.00001 0.00000 0.00018 0.00018 1.44585 A28 2.11512 -0.00001 0.00000 0.00001 0.00001 2.11513 A29 2.16723 0.00000 0.00000 -0.00016 -0.00016 2.16707 A30 1.95077 0.00001 0.00000 0.00008 0.00008 1.95085 A31 1.59457 -0.00004 0.00000 -0.00028 -0.00028 1.59429 A32 1.44646 0.00001 0.00000 -0.00035 -0.00035 1.44611 A33 1.97760 0.00001 0.00000 0.00029 0.00029 1.97789 A34 2.16680 -0.00001 0.00000 -0.00002 -0.00002 2.16678 A35 2.11526 0.00002 0.00000 0.00004 0.00004 2.11530 A36 1.95087 -0.00001 0.00000 0.00010 0.00010 1.95098 D1 -2.68138 -0.00001 0.00000 -0.00012 -0.00012 -2.68150 D2 1.41923 0.00000 0.00000 -0.00014 -0.00014 1.41909 D3 -0.51220 -0.00001 0.00000 -0.00030 -0.00030 -0.51249 D4 1.02177 0.00000 0.00000 0.00017 0.00017 1.02195 D5 -1.16081 0.00001 0.00000 0.00016 0.00016 -1.16065 D6 -3.09223 0.00000 0.00000 0.00000 0.00000 -3.09223 D7 -0.87940 -0.00003 0.00000 -0.00025 -0.00025 -0.87964 D8 -3.06198 -0.00002 0.00000 -0.00026 -0.00026 -3.06224 D9 1.28978 -0.00002 0.00000 -0.00042 -0.00042 1.28936 D10 2.68183 0.00000 0.00000 -0.00040 -0.00040 2.68142 D11 0.51314 0.00000 0.00000 -0.00044 -0.00044 0.51270 D12 -1.41870 0.00001 0.00000 -0.00042 -0.00042 -1.41912 D13 -1.02121 -0.00002 0.00000 -0.00026 -0.00026 -1.02146 D14 3.09329 -0.00001 0.00000 -0.00029 -0.00029 3.09300 D15 1.16145 -0.00001 0.00000 -0.00027 -0.00027 1.16118 D16 0.88002 -0.00002 0.00000 -0.00026 -0.00026 0.87976 D17 -1.28867 -0.00001 0.00000 -0.00029 -0.00029 -1.28896 D18 3.06268 -0.00001 0.00000 -0.00027 -0.00027 3.06241 D19 0.00117 -0.00001 0.00000 -0.00060 -0.00060 0.00057 D20 2.96384 -0.00001 0.00000 -0.00086 -0.00086 2.96298 D21 -2.96143 0.00000 0.00000 -0.00055 -0.00055 -2.96198 D22 0.00124 -0.00001 0.00000 -0.00081 -0.00081 0.00043 D23 0.02476 0.00000 0.00000 0.00025 0.00025 0.02500 D24 -3.13401 0.00000 0.00000 0.00019 0.00019 -3.13382 D25 2.98444 0.00000 0.00000 0.00017 0.00017 2.98461 D26 -0.17433 0.00000 0.00000 0.00011 0.00011 -0.17421 D27 0.79228 0.00000 0.00000 0.00068 0.00068 0.79295 D28 2.86088 0.00001 0.00000 0.00067 0.00067 2.86155 D29 -0.64326 0.00001 0.00000 0.00044 0.00044 -0.64283 D30 -2.16409 0.00001 0.00000 0.00073 0.00073 -2.16336 D31 -0.09549 0.00001 0.00000 0.00072 0.00072 -0.09476 D32 2.68355 0.00001 0.00000 0.00049 0.00049 2.68404 D33 3.13240 0.00000 0.00000 0.00053 0.00053 3.13294 D34 -0.02634 0.00001 0.00000 0.00058 0.00058 -0.02576 D35 0.17273 0.00001 0.00000 0.00075 0.00075 0.17348 D36 -2.98601 0.00001 0.00000 0.00079 0.00079 -2.98522 D37 -0.79422 0.00001 0.00000 0.00072 0.00072 -0.79351 D38 0.64240 0.00000 0.00000 0.00011 0.00011 0.64251 D39 -2.86236 0.00002 0.00000 0.00054 0.00054 -2.86181 D40 2.16220 0.00001 0.00000 0.00046 0.00046 2.16266 D41 -2.68436 -0.00001 0.00000 -0.00015 -0.00015 -2.68451 D42 0.09406 0.00001 0.00000 0.00029 0.00029 0.09435 D43 -3.12067 0.00000 0.00000 -0.00012 -0.00012 -3.12079 D44 0.02618 0.00000 0.00000 -0.00019 -0.00019 0.02599 D45 0.00303 0.00000 0.00000 -0.00007 -0.00007 0.00297 D46 -3.13330 0.00000 0.00000 -0.00014 -0.00014 -3.13344 D47 3.13704 0.00000 0.00000 -0.00009 -0.00009 3.13695 D48 0.00046 0.00000 0.00000 -0.00019 -0.00019 0.00027 D49 0.00051 0.00000 0.00000 -0.00016 -0.00016 0.00035 D50 -3.13607 0.00000 0.00000 -0.00026 -0.00026 -3.13633 D51 -0.02624 0.00000 0.00000 0.00015 0.00015 -0.02609 D52 3.13326 0.00000 0.00000 0.00021 0.00021 3.13348 D53 3.12056 0.00000 0.00000 0.00005 0.00005 3.12062 D54 -0.00312 0.00000 0.00000 0.00011 0.00011 -0.00301 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002617 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.159086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596996 -0.002877 0.730576 2 8 0 2.944248 0.021493 0.264784 3 8 0 1.121703 -0.046675 2.072119 4 6 0 -0.794457 -0.716999 -0.461620 5 6 0 -0.806052 0.742156 -0.418172 6 6 0 -1.991854 1.400832 0.114516 7 1 0 -1.982629 2.490162 0.148336 8 6 0 -3.067574 0.689984 0.530835 9 1 0 -3.963232 1.179605 0.911820 10 6 0 -3.056280 -0.757297 0.487241 11 1 0 -3.944143 -1.282857 0.837340 12 6 0 -1.969685 -1.424949 0.029694 13 1 0 -1.943468 -2.514061 -0.002135 14 6 0 0.371802 -1.382678 -0.753675 15 1 0 0.481397 -2.440868 -0.545548 16 1 0 1.109561 -1.034568 -1.470380 17 6 0 0.349267 1.442499 -0.670060 18 1 0 1.091781 1.149008 -1.406055 19 1 0 0.442333 2.488087 -0.399625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425709 0.000000 3 O 1.423924 2.567641 0.000000 4 C 2.765926 3.879555 3.246666 0.000000 5 C 2.765743 3.879502 3.246544 1.459848 0.000000 6 C 3.902534 5.127403 3.952433 2.500180 1.457305 7 H 4.400904 5.511988 4.446724 3.474144 2.181923 8 C 4.719975 6.054723 4.524187 2.851601 2.453125 9 H 5.687464 7.033716 5.357856 3.940125 3.453698 10 C 4.720311 6.054944 4.524639 2.453122 2.851607 11 H 5.688055 7.034137 5.358696 3.453696 3.940128 12 C 3.903170 5.127788 3.953204 1.457308 2.500194 13 H 4.402022 5.512717 4.448123 2.181923 3.474155 14 C 2.368112 3.102650 3.214400 1.374258 2.452513 15 H 2.969318 3.575681 3.604765 2.146292 3.435897 16 H 2.479151 2.737177 3.677687 2.178011 2.816641 17 C 2.368062 3.102760 3.214629 2.452546 1.374296 18 H 2.479370 2.737632 3.678077 2.816351 2.177892 19 H 2.969091 3.575627 3.605008 3.435996 2.146412 6 7 8 9 10 6 C 0.000000 7 H 1.089894 0.000000 8 C 1.354917 2.136364 0.000000 9 H 2.137982 2.494646 1.089533 0.000000 10 C 2.435045 3.437088 1.447981 2.180463 0.000000 11 H 3.396482 4.307893 2.180463 2.463662 1.089534 12 C 2.827140 3.916930 2.435045 3.396480 1.354916 13 H 3.916929 5.006638 3.437088 4.307891 2.136366 14 C 3.753472 4.621240 4.216065 5.303931 3.699016 15 H 4.616417 5.555893 4.853455 5.914936 4.051694 16 H 4.249923 4.960404 4.942409 6.025834 4.611225 17 C 2.469442 2.684233 3.699085 4.600990 4.216183 18 H 3.447370 3.696867 4.611126 5.561173 4.942164 19 H 2.715094 2.486103 4.051960 4.779228 4.853797 11 12 13 14 15 11 H 0.000000 12 C 2.137982 0.000000 13 H 2.494650 1.089892 0.000000 14 C 4.600943 2.469416 2.684272 0.000000 15 H 4.778993 2.714921 2.486087 1.084017 0.000000 16 H 5.561218 3.447373 3.696706 1.085880 1.796547 17 C 5.304073 3.753592 4.621377 2.826504 3.887608 18 H 6.025556 4.249613 4.960021 2.711716 3.741691 19 H 5.915343 4.616709 5.556215 3.887563 4.931269 16 17 18 19 16 H 0.000000 17 C 2.711904 0.000000 18 H 2.184596 1.085889 0.000000 19 H 3.741766 1.083997 1.796613 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 16 0 1.810817 0.000207 0.370489 2 8 0 3.125763 -0.000298 -0.180476 3 8 0 1.421744 0.000613 1.740227 4 6 0 -0.656094 -0.730169 -0.645016 5 6 0 -0.655961 0.729679 -0.645492 6 6 0 -1.801341 1.413609 -0.058908 7 1 0 -1.783308 2.503354 -0.059018 8 6 0 -2.852669 0.724294 0.446417 9 1 0 -3.719206 1.232352 0.868404 10 6 0 -2.853039 -0.723687 0.446404 11 1 0 -3.719982 -1.231310 0.868082 12 6 0 -1.801928 -1.413531 -0.058649 13 1 0 -1.784463 -2.503283 -0.058811 14 6 0 0.485078 -1.413704 -0.990109 15 1 0 0.601235 -2.466003 -0.757152 16 1 0 1.177771 -1.093265 -1.762528 17 6 0 0.485220 1.412799 -0.991530 18 1 0 1.177499 1.091330 -1.763904 19 1 0 0.601736 2.465265 -0.759605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052831 0.7011210 0.6546318 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 337.7116731012 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000634 0.000009 -0.000077 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175384362E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 16 0.000010230 -0.000012583 0.000018069 2 8 0.000000804 0.000003873 0.000003271 3 8 0.000004452 0.000005386 0.000005097 4 6 0.000002741 0.000002610 -0.000004559 5 6 0.000027501 0.000030647 -0.000001410 6 6 -0.000015483 0.000002267 0.000002961 7 1 -0.000001478 -0.000000525 -0.000002826 8 6 0.000011671 0.000010574 0.000001859 9 1 -0.000001437 0.000000415 -0.000004051 10 6 0.000009590 -0.000010196 -0.000002577 11 1 0.000000505 -0.000000221 0.000000797 12 6 -0.000016814 -0.000000205 0.000005754 13 1 0.000001128 0.000000081 0.000003014 14 6 -0.000001695 -0.000021236 -0.000016930 15 1 0.000003472 0.000002023 -0.000000502 16 1 -0.000003821 0.000005321 -0.000002764 17 6 -0.000033810 -0.000021489 -0.000006397 18 1 0.000004195 0.000005724 -0.000001789 19 1 -0.000001751 -0.000002465 0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033810 RMS 0.000010270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032383 RMS 0.000005203 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 12 13 14 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 --- -0.05478 0.00307 0.00607 0.00634 0.00934 Eigenvalues --- 0.01178 0.01237 0.01596 0.01912 0.02219 Eigenvalues --- 0.02327 0.02617 0.02656 0.02749 0.02964 Eigenvalues --- 0.03286 0.03446 0.03602 0.04123 0.04551 Eigenvalues --- 0.04647 0.05117 0.05243 0.06095 0.10207 Eigenvalues --- 0.10516 0.10839 0.10912 0.11426 0.11612 Eigenvalues --- 0.14990 0.15363 0.16155 0.25753 0.25775 Eigenvalues --- 0.26205 0.26335 0.27042 0.27131 0.27702 Eigenvalues --- 0.28128 0.32894 0.38133 0.41240 0.48101 Eigenvalues --- 0.50008 0.51267 0.52254 0.53805 0.54275 Eigenvalues --- 0.71676 Eigenvectors required to have negative eigenvalues: R4 R3 D38 D29 D32 1 0.61346 0.55213 -0.22302 0.21553 0.19226 D41 A6 A27 A32 R7 1 -0.17880 -0.15818 -0.11792 -0.11029 -0.08470 RFO step: Lambda0=1.002857554D-08 Lambda=-7.57966111D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081024 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R2 2.69083 0.00000 0.00000 0.00002 0.00002 2.69084 R3 4.47508 0.00002 0.00000 -0.00070 -0.00070 4.47439 R4 4.47499 0.00002 0.00000 0.00050 0.00050 4.47549 R5 2.75871 0.00001 0.00000 -0.00004 -0.00004 2.75867 R6 2.75391 0.00001 0.00000 -0.00005 -0.00005 2.75386 R7 2.59697 0.00001 0.00000 0.00017 0.00017 2.59714 R8 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75390 R9 2.59704 -0.00003 0.00000 -0.00019 -0.00019 2.59686 R10 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R11 2.56042 -0.00001 0.00000 0.00001 0.00001 2.56043 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.73629 0.00001 0.00000 -0.00002 -0.00002 2.73626 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.56042 -0.00001 0.00000 0.00002 0.00002 2.56044 R16 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R17 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R18 2.05202 0.00000 0.00000 0.00004 0.00004 2.05205 R19 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R20 2.04846 0.00000 0.00000 0.00001 0.00001 2.04846 A1 2.24433 -0.00001 0.00000 -0.00017 -0.00017 2.24416 A2 1.86930 0.00000 0.00000 -0.00004 -0.00004 1.86926 A3 1.86945 0.00000 0.00000 0.00023 0.00023 1.86968 A4 1.98219 0.00001 0.00000 0.00004 0.00004 1.98223 A5 1.98248 0.00000 0.00000 0.00009 0.00009 1.98257 A6 1.27899 -0.00001 0.00000 -0.00010 -0.00010 1.27889 A7 2.05909 0.00000 0.00000 0.00002 0.00002 2.05912 A8 2.09120 0.00000 0.00000 -0.00008 -0.00008 2.09111 A9 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A10 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 A11 2.09120 0.00000 0.00000 -0.00010 -0.00010 2.09109 A12 2.11848 0.00000 0.00000 0.00007 0.00007 2.11855 A13 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A14 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A15 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A16 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A17 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A20 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A21 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A22 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11903 A23 2.04452 0.00000 0.00000 0.00002 0.00002 2.04453 A24 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A25 1.59443 0.00000 0.00000 0.00000 0.00000 1.59443 A26 1.97810 0.00000 0.00000 -0.00050 -0.00050 1.97760 A27 1.44585 0.00001 0.00000 0.00076 0.00076 1.44661 A28 2.11513 0.00001 0.00000 0.00020 0.00020 2.11533 A29 2.16707 -0.00001 0.00000 -0.00030 -0.00030 2.16677 A30 1.95085 0.00000 0.00000 -0.00002 -0.00002 1.95084 A31 1.59429 0.00001 0.00000 0.00019 0.00019 1.59448 A32 1.44611 0.00000 0.00000 -0.00017 -0.00017 1.44594 A33 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97788 A34 2.16678 0.00001 0.00000 0.00025 0.00025 2.16703 A35 2.11530 -0.00001 0.00000 -0.00017 -0.00017 2.11513 A36 1.95098 0.00000 0.00000 -0.00006 -0.00006 1.95091 D1 -2.68150 0.00000 0.00000 -0.00042 -0.00042 -2.68192 D2 1.41909 0.00000 0.00000 -0.00049 -0.00049 1.41861 D3 -0.51249 0.00000 0.00000 -0.00077 -0.00077 -0.51326 D4 1.02195 0.00000 0.00000 -0.00013 -0.00013 1.02181 D5 -1.16065 0.00000 0.00000 -0.00020 -0.00020 -1.16084 D6 -3.09223 0.00000 0.00000 -0.00048 -0.00048 -3.09271 D7 -0.87964 0.00000 0.00000 -0.00019 -0.00019 -0.87983 D8 -3.06224 0.00000 0.00000 -0.00026 -0.00026 -3.06249 D9 1.28936 0.00000 0.00000 -0.00054 -0.00054 1.28882 D10 2.68142 0.00001 0.00000 -0.00017 -0.00017 2.68126 D11 0.51270 0.00000 0.00000 -0.00040 -0.00040 0.51230 D12 -1.41912 0.00000 0.00000 -0.00026 -0.00026 -1.41938 D13 -1.02146 0.00000 0.00000 -0.00004 -0.00004 -1.02150 D14 3.09300 -0.00001 0.00000 -0.00027 -0.00027 3.09273 D15 1.16118 0.00000 0.00000 -0.00014 -0.00014 1.16105 D16 0.87976 0.00001 0.00000 -0.00005 -0.00005 0.87971 D17 -1.28896 0.00000 0.00000 -0.00028 -0.00028 -1.28924 D18 3.06241 0.00000 0.00000 -0.00015 -0.00015 3.06226 D19 0.00057 0.00000 0.00000 -0.00108 -0.00108 -0.00050 D20 2.96298 0.00000 0.00000 -0.00120 -0.00120 2.96178 D21 -2.96198 0.00000 0.00000 -0.00090 -0.00090 -2.96288 D22 0.00043 0.00000 0.00000 -0.00103 -0.00103 -0.00060 D23 0.02500 0.00000 0.00000 0.00062 0.00062 0.02562 D24 -3.13382 0.00000 0.00000 0.00067 0.00067 -3.13315 D25 2.98461 0.00000 0.00000 0.00043 0.00043 2.98504 D26 -0.17421 0.00000 0.00000 0.00048 0.00048 -0.17373 D27 0.79295 0.00001 0.00000 0.00082 0.00082 0.79377 D28 2.86155 0.00000 0.00000 0.00028 0.00028 2.86183 D29 -0.64283 0.00000 0.00000 -0.00012 -0.00012 -0.64295 D30 -2.16336 0.00001 0.00000 0.00100 0.00100 -2.16237 D31 -0.09476 0.00000 0.00000 0.00046 0.00046 -0.09431 D32 2.68404 0.00000 0.00000 0.00006 0.00006 2.68410 D33 3.13294 0.00000 0.00000 0.00083 0.00083 3.13377 D34 -0.02576 0.00000 0.00000 0.00082 0.00082 -0.02494 D35 0.17348 0.00000 0.00000 0.00097 0.00097 0.17445 D36 -2.98522 0.00000 0.00000 0.00096 0.00096 -2.98426 D37 -0.79351 0.00000 0.00000 0.00073 0.00073 -0.79278 D38 0.64251 0.00000 0.00000 0.00064 0.00064 0.64314 D39 -2.86181 0.00000 0.00000 0.00067 0.00067 -2.86114 D40 2.16266 0.00000 0.00000 0.00060 0.00060 2.16325 D41 -2.68451 0.00000 0.00000 0.00050 0.00050 -2.68401 D42 0.09435 0.00000 0.00000 0.00054 0.00054 0.09489 D43 -3.12079 0.00000 0.00000 0.00012 0.00012 -3.12067 D44 0.02599 0.00000 0.00000 -0.00004 -0.00004 0.02595 D45 0.00297 0.00000 0.00000 0.00011 0.00011 0.00307 D46 -3.13344 0.00000 0.00000 -0.00006 -0.00006 -3.13349 D47 3.13695 0.00000 0.00000 -0.00041 -0.00041 3.13654 D48 0.00027 0.00000 0.00000 -0.00047 -0.00047 -0.00019 D49 0.00035 0.00000 0.00000 -0.00057 -0.00057 -0.00022 D50 -3.13633 0.00000 0.00000 -0.00062 -0.00062 -3.13695 D51 -0.02609 0.00000 0.00000 0.00016 0.00016 -0.02593 D52 3.13348 0.00000 0.00000 0.00011 0.00011 3.13358 D53 3.12062 0.00000 0.00000 0.00010 0.00010 3.12072 D54 -0.00301 0.00000 0.00000 0.00005 0.00005 -0.00296 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003132 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-3.288545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596906 -0.003666 0.730642 2 8 0 2.944259 0.020491 0.265115 3 8 0 1.121576 -0.048124 2.072160 4 6 0 -0.794469 -0.716777 -0.461680 5 6 0 -0.806169 0.742360 -0.418366 6 6 0 -1.992255 1.401025 0.113693 7 1 0 -1.983413 2.490380 0.146679 8 6 0 -3.067767 0.690095 0.530426 9 1 0 -3.963687 1.179681 0.910843 10 6 0 -3.055971 -0.757200 0.487869 11 1 0 -3.943534 -1.282825 0.838630 12 6 0 -1.969303 -1.424804 0.030388 13 1 0 -1.942742 -2.513927 -0.000762 14 6 0 0.371852 -1.382329 -0.754195 15 1 0 0.481823 -2.440519 -0.546350 16 1 0 1.109029 -1.033939 -1.471393 17 6 0 0.349251 1.442571 -0.669619 18 1 0 1.092072 1.149485 -1.405475 19 1 0 0.442252 2.488020 -0.398614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425713 0.000000 3 O 1.423933 2.567546 0.000000 4 C 2.765652 3.879418 3.246332 0.000000 5 C 2.766142 3.879942 3.247120 1.459827 0.000000 6 C 3.903314 5.128154 3.953678 2.500166 1.457301 7 H 4.402268 5.513286 4.448869 3.474125 2.181915 8 C 4.720229 6.055015 4.524656 2.851569 2.453113 9 H 5.687968 7.034231 5.358738 3.940091 3.453689 10 C 4.719747 6.054517 4.523789 2.453093 2.851587 11 H 5.687212 7.033438 5.357371 3.453669 3.940111 12 C 3.902286 5.127091 3.951913 1.457281 2.500172 13 H 4.400621 5.511510 4.446036 2.181908 3.474132 14 C 2.367743 3.102285 3.214106 1.374347 2.452513 15 H 2.968564 3.574722 3.604086 2.146480 3.435989 16 H 2.479605 2.737764 3.678146 2.177938 2.816396 17 C 2.368328 3.103241 3.214966 2.452370 1.374198 18 H 2.479437 2.737899 3.678190 2.816509 2.177948 19 H 2.969335 3.576209 3.605306 3.435722 2.146224 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 C 1.354922 2.136378 0.000000 9 H 2.137987 2.494668 1.089534 0.000000 10 C 2.435043 3.437087 1.447968 2.180450 0.000000 11 H 3.396480 4.307894 2.180452 2.463646 1.089534 12 C 2.827150 3.916936 2.435048 3.396485 1.354928 13 H 3.916937 5.006643 3.437091 4.307897 2.136382 14 C 3.753570 4.621333 4.216180 5.304069 3.699119 15 H 4.616728 5.556207 4.853842 5.915389 4.052056 16 H 4.249648 4.960058 4.942185 6.025579 4.611129 17 C 2.469403 2.684318 3.698964 4.600913 4.215958 18 H 3.447349 3.696726 4.611184 5.561200 4.942313 19 H 2.714930 2.486202 4.051653 4.778989 4.853336 11 12 13 14 15 11 H 0.000000 12 C 2.137990 0.000000 13 H 2.494666 1.089891 0.000000 14 C 4.601039 2.469491 2.684311 0.000000 15 H 4.779353 2.715202 2.486277 1.084002 0.000000 16 H 5.561164 3.447354 3.696813 1.085899 1.796540 17 C 5.303829 3.753337 4.621090 2.826256 3.887307 18 H 6.025734 4.249787 4.960232 2.711635 3.741474 19 H 5.914826 4.616258 5.555714 3.887287 4.930912 16 17 18 19 16 H 0.000000 17 C 2.711680 0.000000 18 H 2.184485 1.085895 0.000000 19 H 3.741610 1.084000 1.796583 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 16 0 1.810763 -0.000098 0.370487 2 8 0 3.125806 0.000318 -0.180258 3 8 0 1.421695 -0.002092 1.740235 4 6 0 -0.655838 -0.729188 -0.645947 5 6 0 -0.656354 0.730638 -0.644845 6 6 0 -1.802289 1.413437 -0.058036 7 1 0 -1.785092 2.503191 -0.057683 8 6 0 -2.853113 0.723075 0.446922 9 1 0 -3.720121 1.230272 0.868981 10 6 0 -2.852385 -0.724893 0.446221 11 1 0 -3.718786 -1.233374 0.867980 12 6 0 -1.800960 -1.413712 -0.059611 13 1 0 -1.782709 -2.503450 -0.060389 14 6 0 0.485607 -1.411787 -0.992342 15 1 0 0.602516 -2.464325 -0.760923 16 1 0 1.177545 -1.089922 -1.764872 17 6 0 0.484704 1.414467 -0.989493 18 1 0 1.177393 1.094561 -1.762157 19 1 0 0.600812 2.466583 -0.755767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052510 0.7011254 0.6546572 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 337.7124689070 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 -0.000001 -0.000118 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178100585E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 16 -0.000007102 -0.000010906 -0.000012974 2 8 -0.000000564 0.000007100 -0.000002468 3 8 -0.000001803 0.000004953 0.000001238 4 6 0.000048516 -0.000049967 -0.000020970 5 6 -0.000048714 -0.000047643 0.000030036 6 6 -0.000016411 -0.000000865 0.000015047 7 1 -0.000001365 0.000000096 0.000000249 8 6 0.000007465 0.000015476 -0.000007527 9 1 0.000001310 0.000000809 0.000001701 10 6 0.000010559 -0.000015963 -0.000006282 11 1 0.000000534 -0.000000900 -0.000000329 12 6 -0.000020423 0.000001018 0.000000666 13 1 -0.000000613 -0.000000119 0.000001645 14 6 -0.000042356 0.000021069 0.000004129 15 1 -0.000009077 0.000004029 0.000007718 16 1 0.000003171 0.000004965 0.000007960 17 6 0.000075109 0.000060390 -0.000020787 18 1 -0.000002480 -0.000004423 0.000008872 19 1 0.000004244 0.000010882 -0.000007924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075109 RMS 0.000021142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084625 RMS 0.000011413 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 12 13 14 15 16 17 18 19 20 21 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 --- -0.05212 0.00418 0.00564 0.00643 0.00826 Eigenvalues --- 0.01182 0.01240 0.01576 0.01898 0.02154 Eigenvalues --- 0.02353 0.02618 0.02660 0.02751 0.02964 Eigenvalues --- 0.03285 0.03404 0.03636 0.04102 0.04458 Eigenvalues --- 0.04676 0.05119 0.05252 0.06109 0.10199 Eigenvalues --- 0.10527 0.10883 0.10919 0.11423 0.11625 Eigenvalues --- 0.14992 0.15367 0.16163 0.25756 0.25776 Eigenvalues --- 0.26211 0.26338 0.27046 0.27142 0.27702 Eigenvalues --- 0.28128 0.32981 0.38271 0.41258 0.48179 Eigenvalues --- 0.50009 0.51269 0.52315 0.53852 0.54280 Eigenvalues --- 0.71709 Eigenvectors required to have negative eigenvalues: R4 R3 D29 D38 D32 1 0.58974 0.56971 0.22659 -0.22587 0.19677 D41 A6 A27 A32 D37 1 -0.16645 -0.15786 -0.11988 -0.09924 -0.09657 RFO step: Lambda0=1.302030983D-10 Lambda=-8.35474174D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044225 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R2 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R3 4.47439 0.00000 0.00000 0.00036 0.00036 4.47475 R4 4.47549 -0.00001 0.00000 -0.00054 -0.00054 4.47495 R5 2.75867 0.00002 0.00000 0.00004 0.00004 2.75871 R6 2.75386 0.00001 0.00000 0.00005 0.00005 2.75391 R7 2.59714 -0.00005 0.00000 -0.00013 -0.00013 2.59701 R8 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R9 2.59686 0.00008 0.00000 0.00017 0.00017 2.59703 R10 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R11 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.73626 0.00001 0.00000 0.00003 0.00003 2.73629 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R16 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R18 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05204 R19 2.05204 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R20 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 A1 2.24416 0.00000 0.00000 0.00005 0.00005 2.24421 A2 1.86926 0.00000 0.00000 0.00012 0.00012 1.86938 A3 1.86968 -0.00001 0.00000 -0.00027 -0.00027 1.86941 A4 1.98223 -0.00001 0.00000 0.00004 0.00004 1.98227 A5 1.98257 0.00000 0.00000 -0.00003 -0.00003 1.98253 A6 1.27889 0.00001 0.00000 0.00011 0.00011 1.27900 A7 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05909 A8 2.09111 0.00001 0.00000 0.00005 0.00005 2.09116 A9 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11851 A10 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A11 2.09109 0.00000 0.00000 0.00006 0.00006 2.09115 A12 2.11855 0.00000 0.00000 -0.00004 -0.00004 2.11851 A13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 A14 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A15 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A17 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A20 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A21 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A22 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A23 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A24 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A25 1.59443 0.00001 0.00000 -0.00003 -0.00003 1.59440 A26 1.97760 0.00000 0.00000 0.00030 0.00030 1.97789 A27 1.44661 -0.00001 0.00000 -0.00045 -0.00045 1.44616 A28 2.11533 -0.00001 0.00000 -0.00014 -0.00014 2.11519 A29 2.16677 0.00001 0.00000 0.00015 0.00015 2.16692 A30 1.95084 0.00001 0.00000 0.00006 0.00006 1.95090 A31 1.59448 -0.00002 0.00000 -0.00011 -0.00011 1.59437 A32 1.44594 0.00000 0.00000 0.00016 0.00016 1.44610 A33 1.97788 0.00001 0.00000 0.00003 0.00003 1.97791 A34 2.16703 -0.00001 0.00000 -0.00014 -0.00014 2.16689 A35 2.11513 0.00002 0.00000 0.00009 0.00009 2.11521 A36 1.95091 0.00000 0.00000 0.00001 0.00001 1.95093 D1 -2.68192 0.00000 0.00000 0.00038 0.00038 -2.68154 D2 1.41861 0.00001 0.00000 0.00046 0.00046 1.41907 D3 -0.51326 0.00000 0.00000 0.00057 0.00057 -0.51270 D4 1.02181 -0.00001 0.00000 0.00009 0.00009 1.02190 D5 -1.16084 0.00000 0.00000 0.00017 0.00017 -1.16068 D6 -3.09271 0.00000 0.00000 0.00027 0.00027 -3.09244 D7 -0.87983 -0.00001 0.00000 0.00009 0.00009 -0.87974 D8 -3.06249 0.00000 0.00000 0.00017 0.00017 -3.06232 D9 1.28882 -0.00001 0.00000 0.00028 0.00028 1.28910 D10 2.68126 0.00000 0.00000 0.00023 0.00023 2.68149 D11 0.51230 0.00001 0.00000 0.00036 0.00036 0.51267 D12 -1.41938 0.00001 0.00000 0.00028 0.00028 -1.41910 D13 -1.02150 -0.00001 0.00000 -0.00008 -0.00008 -1.02158 D14 3.09273 0.00000 0.00000 0.00005 0.00005 3.09278 D15 1.16105 0.00000 0.00000 -0.00003 -0.00003 1.16102 D16 0.87971 -0.00001 0.00000 0.00001 0.00001 0.87973 D17 -1.28924 -0.00001 0.00000 0.00015 0.00015 -1.28910 D18 3.06226 0.00000 0.00000 0.00006 0.00006 3.06233 D19 -0.00050 0.00000 0.00000 0.00049 0.00049 -0.00001 D20 2.96178 0.00001 0.00000 0.00063 0.00063 2.96242 D21 -2.96288 0.00000 0.00000 0.00041 0.00041 -2.96247 D22 -0.00060 0.00001 0.00000 0.00056 0.00056 -0.00004 D23 0.02562 0.00000 0.00000 -0.00028 -0.00028 0.02534 D24 -3.13315 0.00000 0.00000 -0.00027 -0.00027 -3.13342 D25 2.98504 0.00000 0.00000 -0.00020 -0.00020 2.98484 D26 -0.17373 0.00000 0.00000 -0.00018 -0.00018 -0.17391 D27 0.79377 -0.00001 0.00000 -0.00049 -0.00049 0.79328 D28 2.86183 -0.00001 0.00000 -0.00020 -0.00020 2.86163 D29 -0.64295 0.00000 0.00000 0.00008 0.00008 -0.64287 D30 -2.16237 -0.00001 0.00000 -0.00057 -0.00057 -2.16294 D31 -0.09431 0.00000 0.00000 -0.00028 -0.00028 -0.09459 D32 2.68410 0.00000 0.00000 0.00000 0.00000 2.68410 D33 3.13377 0.00000 0.00000 -0.00034 -0.00034 3.13343 D34 -0.02494 0.00000 0.00000 -0.00038 -0.00038 -0.02532 D35 0.17445 0.00000 0.00000 -0.00049 -0.00049 0.17396 D36 -2.98426 -0.00001 0.00000 -0.00053 -0.00053 -2.98479 D37 -0.79278 0.00000 0.00000 -0.00040 -0.00040 -0.79318 D38 0.64314 -0.00001 0.00000 -0.00027 -0.00027 0.64288 D39 -2.86114 0.00000 0.00000 -0.00039 -0.00039 -2.86153 D40 2.16325 0.00000 0.00000 -0.00025 -0.00025 2.16300 D41 -2.68401 -0.00001 0.00000 -0.00012 -0.00012 -2.68413 D42 0.09489 0.00000 0.00000 -0.00024 -0.00024 0.09465 D43 -3.12067 0.00000 0.00000 -0.00004 -0.00004 -3.12071 D44 0.02595 0.00000 0.00000 0.00003 0.00003 0.02597 D45 0.00307 0.00000 0.00000 -0.00008 -0.00008 0.00299 D46 -3.13349 0.00000 0.00000 -0.00001 -0.00001 -3.13351 D47 3.13654 0.00000 0.00000 0.00016 0.00016 3.13670 D48 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00001 D49 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D50 -3.13695 0.00000 0.00000 0.00027 0.00027 -3.13668 D51 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D52 3.13358 0.00000 0.00000 -0.00009 -0.00009 3.13350 D53 3.12072 0.00000 0.00000 -0.00003 -0.00003 3.12069 D54 -0.00296 0.00000 0.00000 -0.00004 -0.00004 -0.00300 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.170834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,14) 2.3677 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3683 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4598 -DE/DX = 0.0 ! ! R6 R(4,12) 1.4573 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3743 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.4573 -DE/DX = 0.0 ! ! R9 R(5,17) 1.3742 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3549 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,10) 1.448 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0895 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3549 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R20 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.581 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.101 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.1247 -DE/DX = 0.0 ! ! A4 A(3,1,14) 113.5733 -DE/DX = 0.0 ! ! A5 A(3,1,17) 113.5928 -DE/DX = 0.0 ! ! A6 A(14,1,17) 73.2751 -DE/DX = 0.0 ! ! A7 A(5,4,12) 117.9788 -DE/DX = 0.0 ! ! A8 A(5,4,14) 119.812 -DE/DX = 0.0 ! ! A9 A(12,4,14) 121.3819 -DE/DX = 0.0 ! ! A10 A(4,5,6) 117.9771 -DE/DX = 0.0 ! ! A11 A(4,5,17) 119.8108 -DE/DX = 0.0 ! ! A12 A(6,5,17) 121.3839 -DE/DX = 0.0 ! ! A13 A(5,6,7) 117.1422 -DE/DX = 0.0 ! ! A14 A(5,6,8) 121.4123 -DE/DX = 0.0 ! ! A15 A(7,6,8) 121.438 -DE/DX = 0.0 ! ! A16 A(6,8,9) 121.6236 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.594 -DE/DX = 0.0 ! ! A18 A(9,8,10) 117.7818 -DE/DX = 0.0 ! ! A19 A(8,10,11) 117.7819 -DE/DX = 0.0 ! ! A20 A(8,10,12) 120.594 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6234 -DE/DX = 0.0 ! ! A22 A(4,12,10) 121.4117 -DE/DX = 0.0 ! ! A23 A(4,12,13) 117.1431 -DE/DX = 0.0 ! ! A24 A(10,12,13) 121.4377 -DE/DX = 0.0 ! ! A25 A(1,14,4) 91.3541 -DE/DX = 0.0 ! ! A26 A(1,14,15) 113.308 -DE/DX = 0.0 ! ! A27 A(1,14,16) 82.8848 -DE/DX = 0.0 ! ! A28 A(4,14,15) 121.1995 -DE/DX = 0.0 ! ! A29 A(4,14,16) 124.1467 -DE/DX = 0.0 ! ! A30 A(15,14,16) 111.7747 -DE/DX = 0.0 ! ! A31 A(1,17,5) 91.357 -DE/DX = 0.0 ! ! A32 A(1,17,18) 82.8462 -DE/DX = 0.0 ! ! A33 A(1,17,19) 113.324 -DE/DX = 0.0 ! ! A34 A(5,17,18) 124.1617 -DE/DX = 0.0 ! ! A35 A(5,17,19) 121.1879 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.7792 -DE/DX = 0.0 ! ! D1 D(2,1,14,4) -153.6627 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) 81.2802 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) -29.4077 -DE/DX = 0.0 ! ! D4 D(3,1,14,4) 58.5457 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) -66.5115 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) -177.1994 -DE/DX = 0.0 ! ! D7 D(17,1,14,4) -50.4108 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) -175.4679 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 73.8442 -DE/DX = 0.0 ! ! D10 D(2,1,17,5) 153.6247 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 29.3528 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) -81.3245 -DE/DX = 0.0 ! ! D13 D(3,1,17,5) -58.5278 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) 177.2002 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) 66.523 -DE/DX = 0.0 ! ! D16 D(14,1,17,5) 50.4039 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -73.8681 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 175.4547 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -0.0288 -DE/DX = 0.0 ! ! D20 D(12,4,5,17) 169.6976 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) -169.7607 -DE/DX = 0.0 ! ! D22 D(14,4,5,17) -0.0342 -DE/DX = 0.0 ! ! D23 D(5,4,12,10) 1.4679 -DE/DX = 0.0 ! ! D24 D(5,4,12,13) -179.5164 -DE/DX = 0.0 ! ! D25 D(14,4,12,10) 171.0302 -DE/DX = 0.0 ! ! D26 D(14,4,12,13) -9.9541 -DE/DX = 0.0 ! ! D27 D(5,4,14,1) 45.4797 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) 163.9707 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) -36.8383 -DE/DX = 0.0 ! ! D30 D(12,4,14,1) -123.8945 -DE/DX = 0.0 ! ! D31 D(12,4,14,15) -5.4034 -DE/DX = 0.0 ! ! D32 D(12,4,14,16) 153.7876 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 179.5516 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) -1.4289 -DE/DX = 0.0 ! ! D35 D(17,5,6,7) 9.9952 -DE/DX = 0.0 ! ! D36 D(17,5,6,8) -170.9853 -DE/DX = 0.0 ! ! D37 D(4,5,17,1) -45.4228 -DE/DX = 0.0 ! ! D38 D(4,5,17,18) 36.8494 -DE/DX = 0.0 ! ! D39 D(4,5,17,19) -163.9312 -DE/DX = 0.0 ! ! D40 D(6,5,17,1) 123.9454 -DE/DX = 0.0 ! ! D41 D(6,5,17,18) -153.7824 -DE/DX = 0.0 ! ! D42 D(6,5,17,19) 5.4369 -DE/DX = 0.0 ! ! D43 D(5,6,8,9) -178.8012 -DE/DX = 0.0 ! ! D44 D(5,6,8,10) 1.4866 -DE/DX = 0.0 ! ! D45 D(7,6,8,9) 0.1761 -DE/DX = 0.0 ! ! D46 D(7,6,8,10) -179.536 -DE/DX = 0.0 ! ! D47 D(6,8,10,11) 179.7103 -DE/DX = 0.0 ! ! D48 D(6,8,10,12) -0.0111 -DE/DX = 0.0 ! ! D49 D(9,8,10,11) -0.0127 -DE/DX = 0.0 ! ! D50 D(9,8,10,12) -179.7341 -DE/DX = 0.0 ! ! D51 D(8,10,12,4) -1.4854 -DE/DX = 0.0 ! ! D52 D(8,10,12,13) 179.5412 -DE/DX = 0.0 ! ! D53 D(11,10,12,4) 178.804 -DE/DX = 0.0 ! ! D54 D(11,10,12,13) -0.1694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596906 -0.003666 0.730642 2 8 0 2.944259 0.020491 0.265115 3 8 0 1.121576 -0.048124 2.072160 4 6 0 -0.794469 -0.716777 -0.461680 5 6 0 -0.806169 0.742360 -0.418366 6 6 0 -1.992255 1.401025 0.113693 7 1 0 -1.983413 2.490380 0.146679 8 6 0 -3.067767 0.690095 0.530426 9 1 0 -3.963687 1.179681 0.910843 10 6 0 -3.055971 -0.757200 0.487869 11 1 0 -3.943534 -1.282825 0.838630 12 6 0 -1.969303 -1.424804 0.030388 13 1 0 -1.942742 -2.513927 -0.000762 14 6 0 0.371852 -1.382329 -0.754195 15 1 0 0.481823 -2.440519 -0.546350 16 1 0 1.109029 -1.033939 -1.471393 17 6 0 0.349251 1.442571 -0.669619 18 1 0 1.092072 1.149485 -1.405475 19 1 0 0.442252 2.488020 -0.398614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425713 0.000000 3 O 1.423933 2.567546 0.000000 4 C 2.765652 3.879418 3.246332 0.000000 5 C 2.766142 3.879942 3.247120 1.459827 0.000000 6 C 3.903314 5.128154 3.953678 2.500166 1.457301 7 H 4.402268 5.513286 4.448869 3.474125 2.181915 8 C 4.720229 6.055015 4.524656 2.851569 2.453113 9 H 5.687968 7.034231 5.358738 3.940091 3.453689 10 C 4.719747 6.054517 4.523789 2.453093 2.851587 11 H 5.687212 7.033438 5.357371 3.453669 3.940111 12 C 3.902286 5.127091 3.951913 1.457281 2.500172 13 H 4.400621 5.511510 4.446036 2.181908 3.474132 14 C 2.367743 3.102285 3.214106 1.374347 2.452513 15 H 2.968564 3.574722 3.604086 2.146480 3.435989 16 H 2.479605 2.737764 3.678146 2.177938 2.816396 17 C 2.368328 3.103241 3.214966 2.452370 1.374198 18 H 2.479437 2.737899 3.678190 2.816509 2.177948 19 H 2.969335 3.576209 3.605306 3.435722 2.146224 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 C 1.354922 2.136378 0.000000 9 H 2.137987 2.494668 1.089534 0.000000 10 C 2.435043 3.437087 1.447968 2.180450 0.000000 11 H 3.396480 4.307894 2.180452 2.463646 1.089534 12 C 2.827150 3.916936 2.435048 3.396485 1.354928 13 H 3.916937 5.006643 3.437091 4.307897 2.136382 14 C 3.753570 4.621333 4.216180 5.304069 3.699119 15 H 4.616728 5.556207 4.853842 5.915389 4.052056 16 H 4.249648 4.960058 4.942185 6.025579 4.611129 17 C 2.469403 2.684318 3.698964 4.600913 4.215958 18 H 3.447349 3.696726 4.611184 5.561200 4.942313 19 H 2.714930 2.486202 4.051653 4.778989 4.853336 11 12 13 14 15 11 H 0.000000 12 C 2.137990 0.000000 13 H 2.494666 1.089891 0.000000 14 C 4.601039 2.469491 2.684311 0.000000 15 H 4.779353 2.715202 2.486277 1.084002 0.000000 16 H 5.561164 3.447354 3.696813 1.085899 1.796540 17 C 5.303829 3.753337 4.621090 2.826256 3.887307 18 H 6.025734 4.249787 4.960232 2.711635 3.741474 19 H 5.914826 4.616258 5.555714 3.887287 4.930912 16 17 18 19 16 H 0.000000 17 C 2.711680 0.000000 18 H 2.184485 1.085895 0.000000 19 H 3.741610 1.084000 1.796583 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 16 0 1.810763 -0.000098 0.370487 2 8 0 3.125806 0.000318 -0.180258 3 8 0 1.421695 -0.002092 1.740235 4 6 0 -0.655838 -0.729188 -0.645947 5 6 0 -0.656354 0.730638 -0.644845 6 6 0 -1.802289 1.413437 -0.058036 7 1 0 -1.785092 2.503191 -0.057683 8 6 0 -2.853113 0.723075 0.446922 9 1 0 -3.720121 1.230272 0.868981 10 6 0 -2.852385 -0.724893 0.446221 11 1 0 -3.718786 -1.233374 0.867980 12 6 0 -1.800960 -1.413712 -0.059611 13 1 0 -1.782709 -2.503450 -0.060389 14 6 0 0.485607 -1.411787 -0.992342 15 1 0 0.602516 -2.464325 -0.760923 16 1 0 1.177545 -1.089922 -1.764872 17 6 0 0.484704 1.414467 -0.989493 18 1 0 1.177393 1.094561 -1.762157 19 1 0 0.600812 2.466583 -0.755767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052510 0.7011254 0.6546572 ********************************************************************** 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 -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659560 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672868 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948726 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948851 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172152 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844521 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125485 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172190 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844508 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412579 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824302 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 S 1.340440 2 O -0.672868 3 O -0.643913 4 C 0.051274 5 C 0.051149 6 C -0.172152 7 H 0.155479 8 C -0.125536 9 H 0.150227 10 C -0.125485 11 H 0.150226 12 C -0.172190 13 H 0.155492 14 C -0.412726 15 H 0.165891 16 H 0.175703 17 C -0.412579 18 H 0.175698 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340440 2 O -0.672868 3 O -0.643913 4 C 0.051274 5 C 0.051149 6 C -0.016673 8 C 0.024691 10 C 0.024741 12 C -0.016698 14 C -0.071132 17 C -0.071011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= 0.0043 Z= -1.9531 Tot= 3.7676 N-N= 3.377124689070D+02 E-N=-6.035238142294D+02 KE=-3.434129693123D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|JS6815|15-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|S,1.5969059338,-0.0036664403,0.7 306420499|O,2.9442587778,0.0204914131,0.265114794|O,1.1215764297,-0.04 81237489,2.0721602154|C,-0.7944689725,-0.7167773881,-0.461679766|C,-0. 8061690634,0.7423595774,-0.41836577|C,-1.9922546101,1.4010247894,0.113 6929853|H,-1.9834125559,2.4903797101,0.1466786893|C,-3.0677669811,0.69 00948697,0.5304261873|H,-3.9636872719,1.1796805951,0.9108427281|C,-3.0 559705683,-0.757199942,0.4878688803|H,-3.9435341297,-1.2828248828,0.83 86303705|C,-1.9693029284,-1.424804419,0.0303882626|H,-1.942742164,-2.5 139268196,-0.0007618035|C,0.3718524748,-1.3823289434,-0.7541954521|H,0 .4818233149,-2.4405190925,-0.5463502039|H,1.1090288448,-1.033939358,-1 .4713925938|C,0.3492507356,1.4425709447,-0.6696186085|H,1.0920723265,1 .1494848273,-1.4054747015|H,0.4422524073,2.4880203076,-0.3986142636||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=7.265e-009|RMSF=2. 114e-005|Dipole=-1.2161126,0.0169533,-0.8472944|PG=C01 [X(C8H8O2S1)]|| @ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:23:02 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.5969059338,-0.0036664403,0.7306420499 O,0,2.9442587778,0.0204914131,0.265114794 O,0,1.1215764297,-0.0481237489,2.0721602154 C,0,-0.7944689725,-0.7167773881,-0.461679766 C,0,-0.8061690634,0.7423595774,-0.41836577 C,0,-1.9922546101,1.4010247894,0.1136929853 H,0,-1.9834125559,2.4903797101,0.1466786893 C,0,-3.0677669811,0.6900948697,0.5304261873 H,0,-3.9636872719,1.1796805951,0.9108427281 C,0,-3.0559705683,-0.757199942,0.4878688803 H,0,-3.9435341297,-1.2828248828,0.8386303705 C,0,-1.9693029284,-1.424804419,0.0303882626 H,0,-1.942742164,-2.5139268196,-0.0007618035 C,0,0.3718524748,-1.3823289434,-0.7541954521 H,0,0.4818233149,-2.4405190925,-0.5463502039 H,0,1.1090288448,-1.033939358,-1.4713925938 C,0,0.3492507356,1.4425709447,-0.6696186085 H,0,1.0920723265,1.1494848273,-1.4054747015 H,0,0.4422524073,2.4880203076,-0.3986142636 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4239 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.3677 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3683 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3549 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.448 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3549 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.581 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.101 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.1247 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 113.5733 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 113.5928 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 73.2751 calculate D2E/DX2 analytically ! ! A7 A(5,4,12) 117.9788 calculate D2E/DX2 analytically ! ! A8 A(5,4,14) 119.812 calculate D2E/DX2 analytically ! ! A9 A(12,4,14) 121.3819 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 117.9771 calculate D2E/DX2 analytically ! ! A11 A(4,5,17) 119.8108 calculate D2E/DX2 analytically ! ! A12 A(6,5,17) 121.3839 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 117.1422 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 121.4123 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 121.438 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 121.6236 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.594 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 117.7818 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 117.7819 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 120.594 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.6234 calculate D2E/DX2 analytically ! ! A22 A(4,12,10) 121.4117 calculate D2E/DX2 analytically ! ! A23 A(4,12,13) 117.1431 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 121.4377 calculate D2E/DX2 analytically ! ! A25 A(1,14,4) 91.3541 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 113.308 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 82.8848 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 121.1995 calculate D2E/DX2 analytically ! ! A29 A(4,14,16) 124.1467 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.7747 calculate D2E/DX2 analytically ! ! A31 A(1,17,5) 91.357 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 82.8462 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 113.324 calculate D2E/DX2 analytically ! ! A34 A(5,17,18) 124.1617 calculate D2E/DX2 analytically ! ! A35 A(5,17,19) 121.1879 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.7792 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,4) -153.6627 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) 81.2802 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) -29.4077 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,4) 58.5457 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) -66.5115 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) -177.1994 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,4) -50.4108 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -175.4679 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 73.8442 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,5) 153.6247 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 29.3528 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -81.3245 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,5) -58.5278 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) 177.2002 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) 66.523 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,5) 50.4039 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) -73.8681 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) 175.4547 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) -0.0288 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,17) 169.6976 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) -169.7607 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,17) -0.0342 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,10) 1.4679 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,13) -179.5164 calculate D2E/DX2 analytically ! ! D25 D(14,4,12,10) 171.0302 calculate D2E/DX2 analytically ! ! D26 D(14,4,12,13) -9.9541 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,1) 45.4797 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) 163.9707 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) -36.8383 calculate D2E/DX2 analytically ! ! D30 D(12,4,14,1) -123.8945 calculate D2E/DX2 analytically ! ! D31 D(12,4,14,15) -5.4034 calculate D2E/DX2 analytically ! ! D32 D(12,4,14,16) 153.7876 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 179.5516 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) -1.4289 calculate D2E/DX2 analytically ! ! D35 D(17,5,6,7) 9.9952 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,8) -170.9853 calculate D2E/DX2 analytically ! ! D37 D(4,5,17,1) -45.4228 calculate D2E/DX2 analytically ! ! D38 D(4,5,17,18) 36.8494 calculate D2E/DX2 analytically ! ! D39 D(4,5,17,19) -163.9312 calculate D2E/DX2 analytically ! ! D40 D(6,5,17,1) 123.9454 calculate D2E/DX2 analytically ! ! D41 D(6,5,17,18) -153.7824 calculate D2E/DX2 analytically ! ! D42 D(6,5,17,19) 5.4369 calculate D2E/DX2 analytically ! ! D43 D(5,6,8,9) -178.8012 calculate D2E/DX2 analytically ! ! D44 D(5,6,8,10) 1.4866 calculate D2E/DX2 analytically ! ! D45 D(7,6,8,9) 0.1761 calculate D2E/DX2 analytically ! ! D46 D(7,6,8,10) -179.536 calculate D2E/DX2 analytically ! ! D47 D(6,8,10,11) 179.7103 calculate D2E/DX2 analytically ! ! D48 D(6,8,10,12) -0.0111 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,11) -0.0127 calculate D2E/DX2 analytically ! ! D50 D(9,8,10,12) -179.7341 calculate D2E/DX2 analytically ! ! D51 D(8,10,12,4) -1.4854 calculate D2E/DX2 analytically ! ! D52 D(8,10,12,13) 179.5412 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,4) 178.804 calculate D2E/DX2 analytically ! ! D54 D(11,10,12,13) -0.1694 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 16 0 1.596906 -0.003666 0.730642 2 8 0 2.944259 0.020491 0.265115 3 8 0 1.121576 -0.048124 2.072160 4 6 0 -0.794469 -0.716777 -0.461680 5 6 0 -0.806169 0.742360 -0.418366 6 6 0 -1.992255 1.401025 0.113693 7 1 0 -1.983413 2.490380 0.146679 8 6 0 -3.067767 0.690095 0.530426 9 1 0 -3.963687 1.179681 0.910843 10 6 0 -3.055971 -0.757200 0.487869 11 1 0 -3.943534 -1.282825 0.838630 12 6 0 -1.969303 -1.424804 0.030388 13 1 0 -1.942742 -2.513927 -0.000762 14 6 0 0.371852 -1.382329 -0.754195 15 1 0 0.481823 -2.440519 -0.546350 16 1 0 1.109029 -1.033939 -1.471393 17 6 0 0.349251 1.442571 -0.669619 18 1 0 1.092072 1.149485 -1.405475 19 1 0 0.442252 2.488020 -0.398614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425713 0.000000 3 O 1.423933 2.567546 0.000000 4 C 2.765652 3.879418 3.246332 0.000000 5 C 2.766142 3.879942 3.247120 1.459827 0.000000 6 C 3.903314 5.128154 3.953678 2.500166 1.457301 7 H 4.402268 5.513286 4.448869 3.474125 2.181915 8 C 4.720229 6.055015 4.524656 2.851569 2.453113 9 H 5.687968 7.034231 5.358738 3.940091 3.453689 10 C 4.719747 6.054517 4.523789 2.453093 2.851587 11 H 5.687212 7.033438 5.357371 3.453669 3.940111 12 C 3.902286 5.127091 3.951913 1.457281 2.500172 13 H 4.400621 5.511510 4.446036 2.181908 3.474132 14 C 2.367743 3.102285 3.214106 1.374347 2.452513 15 H 2.968564 3.574722 3.604086 2.146480 3.435989 16 H 2.479605 2.737764 3.678146 2.177938 2.816396 17 C 2.368328 3.103241 3.214966 2.452370 1.374198 18 H 2.479437 2.737899 3.678190 2.816509 2.177948 19 H 2.969335 3.576209 3.605306 3.435722 2.146224 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 C 1.354922 2.136378 0.000000 9 H 2.137987 2.494668 1.089534 0.000000 10 C 2.435043 3.437087 1.447968 2.180450 0.000000 11 H 3.396480 4.307894 2.180452 2.463646 1.089534 12 C 2.827150 3.916936 2.435048 3.396485 1.354928 13 H 3.916937 5.006643 3.437091 4.307897 2.136382 14 C 3.753570 4.621333 4.216180 5.304069 3.699119 15 H 4.616728 5.556207 4.853842 5.915389 4.052056 16 H 4.249648 4.960058 4.942185 6.025579 4.611129 17 C 2.469403 2.684318 3.698964 4.600913 4.215958 18 H 3.447349 3.696726 4.611184 5.561200 4.942313 19 H 2.714930 2.486202 4.051653 4.778989 4.853336 11 12 13 14 15 11 H 0.000000 12 C 2.137990 0.000000 13 H 2.494666 1.089891 0.000000 14 C 4.601039 2.469491 2.684311 0.000000 15 H 4.779353 2.715202 2.486277 1.084002 0.000000 16 H 5.561164 3.447354 3.696813 1.085899 1.796540 17 C 5.303829 3.753337 4.621090 2.826256 3.887307 18 H 6.025734 4.249787 4.960232 2.711635 3.741474 19 H 5.914826 4.616258 5.555714 3.887287 4.930912 16 17 18 19 16 H 0.000000 17 C 2.711680 0.000000 18 H 2.184485 1.085895 0.000000 19 H 3.741610 1.084000 1.796583 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 16 0 1.810763 -0.000098 0.370487 2 8 0 3.125806 0.000318 -0.180258 3 8 0 1.421695 -0.002092 1.740235 4 6 0 -0.655838 -0.729188 -0.645947 5 6 0 -0.656354 0.730638 -0.644845 6 6 0 -1.802289 1.413437 -0.058036 7 1 0 -1.785092 2.503191 -0.057683 8 6 0 -2.853113 0.723075 0.446922 9 1 0 -3.720121 1.230272 0.868981 10 6 0 -2.852385 -0.724893 0.446221 11 1 0 -3.718786 -1.233374 0.867980 12 6 0 -1.800960 -1.413712 -0.059611 13 1 0 -1.782709 -2.503450 -0.060389 14 6 0 0.485607 -1.411787 -0.992342 15 1 0 0.602516 -2.464325 -0.760923 16 1 0 1.177545 -1.089922 -1.764872 17 6 0 0.484704 1.414467 -0.989493 18 1 0 1.177393 1.094561 -1.762157 19 1 0 0.600812 2.466583 -0.755767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052510 0.7011254 0.6546572 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 337.7124689070 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\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178100676E-02 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.30D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.61D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.23D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.86D-09 Max=7.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 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 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659560 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672868 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948726 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948851 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172152 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844521 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125485 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172190 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844508 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412579 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824302 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 S 1.340440 2 O -0.672868 3 O -0.643913 4 C 0.051274 5 C 0.051149 6 C -0.172152 7 H 0.155479 8 C -0.125536 9 H 0.150227 10 C -0.125485 11 H 0.150226 12 C -0.172190 13 H 0.155492 14 C -0.412726 15 H 0.165891 16 H 0.175703 17 C -0.412579 18 H 0.175698 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340440 2 O -0.672868 3 O -0.643913 4 C 0.051274 5 C 0.051149 6 C -0.016673 8 C 0.024691 10 C 0.024741 12 C -0.016698 14 C -0.071132 17 C -0.071011 APT charges: 1 1 S 1.671544 2 O -0.955865 3 O -0.792358 4 C -0.081872 5 C -0.082105 6 C -0.166397 7 H 0.179017 8 C -0.161603 9 H 0.190463 10 C -0.161522 11 H 0.190461 12 C -0.166545 13 H 0.178999 14 C -0.264915 15 H 0.220285 16 H 0.123301 17 C -0.264401 18 H 0.123221 19 H 0.220241 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.671544 2 O -0.955865 3 O -0.792358 4 C -0.081872 5 C -0.082105 6 C 0.012620 8 C 0.028860 10 C 0.028939 12 C 0.012454 14 C 0.078671 17 C 0.079060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= 0.0043 Z= -1.9531 Tot= 3.7676 N-N= 3.377124689070D+02 E-N=-6.035238142220D+02 KE=-3.434129692972D+01 Exact polarizability: 160.783 -0.004 107.369 -19.757 0.005 61.766 Approx polarizability: 131.070 0.022 83.332 -27.281 -0.004 56.609 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 --- -486.6458 -2.5280 -0.7225 -0.1932 -0.0181 0.7216 Low frequencies --- 1.6939 73.6366 77.7239 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2077711 77.6627404 29.4669706 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 -- -486.6458 73.6366 77.7239 Red. masses -- 5.9731 7.6319 6.2056 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2081 3.4696 1.5934 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.00 0.17 0.10 0.00 0.04 0.00 0.03 0.00 2 8 0.04 0.00 -0.03 -0.03 0.00 -0.25 0.00 -0.16 0.00 3 8 -0.02 0.00 0.08 0.40 0.00 0.12 0.00 0.42 0.00 4 6 0.04 -0.05 -0.04 -0.03 0.00 0.11 -0.03 -0.04 -0.06 5 6 0.04 0.05 -0.04 -0.03 0.00 0.11 0.03 -0.04 0.06 6 6 -0.02 0.01 0.03 -0.10 0.00 -0.02 0.11 -0.05 0.21 7 1 -0.02 0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 0.39 8 6 0.01 0.02 0.01 -0.19 0.00 -0.21 0.06 -0.04 0.12 9 1 -0.01 -0.01 0.01 -0.26 0.00 -0.35 0.12 -0.04 0.24 10 6 0.01 -0.02 0.01 -0.19 0.00 -0.21 -0.07 -0.04 -0.13 11 1 -0.01 0.01 0.01 -0.26 0.00 -0.35 -0.13 -0.04 -0.24 12 6 -0.02 -0.01 0.03 -0.10 0.00 -0.02 -0.11 -0.05 -0.21 13 1 -0.02 -0.02 0.02 -0.08 0.00 0.01 -0.20 -0.05 -0.39 14 6 -0.23 -0.16 -0.24 -0.03 -0.01 0.15 -0.05 -0.07 -0.05 15 1 -0.27 -0.19 -0.38 -0.04 -0.01 0.17 -0.10 -0.08 -0.10 16 1 0.16 0.06 0.21 -0.01 -0.03 0.16 0.04 -0.04 0.05 17 6 -0.23 0.16 -0.24 -0.03 0.01 0.15 0.05 -0.07 0.05 18 1 0.16 -0.06 0.21 -0.01 0.03 0.16 -0.04 -0.04 -0.04 19 1 -0.27 0.20 -0.38 -0.05 0.01 0.17 0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9487 149.9314 165.3340 Red. masses -- 6.5282 10.1526 4.0958 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4877 4.9915 16.4701 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.08 0.00 2 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 -0.11 0.00 3 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 -0.15 0.00 4 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 0.03 0.02 0.05 5 6 0.05 -0.10 0.01 -0.04 0.00 0.17 -0.03 0.02 -0.05 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 7 1 0.28 -0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 8 6 0.08 0.08 0.06 -0.18 0.00 -0.10 0.04 -0.01 0.10 9 1 0.16 0.14 0.13 -0.25 0.00 -0.24 0.10 -0.02 0.25 10 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 -0.04 -0.01 -0.10 11 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 -0.10 -0.02 -0.25 12 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 13 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 0.12 0.05 0.25 15 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 0.14 0.08 0.40 16 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 0.11 -0.07 0.18 17 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 -0.12 0.05 -0.25 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 -0.11 -0.07 -0.19 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 -- 227.6430 241.4478 287.6838 Red. masses -- 5.2886 13.2268 3.8474 Frc consts -- 0.1615 0.4543 0.1876 IR Inten -- 5.2488 83.8579 24.9502 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 2 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 3 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 4 6 -0.13 0.01 -0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 5 6 -0.13 0.00 -0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 6 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 7 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 8 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 9 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 10 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 11 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 12 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 13 1 -0.24 0.00 -0.38 -0.09 -0.04 0.10 0.12 -0.01 0.26 14 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 16 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 17 6 -0.04 -0.04 0.03 0.14 -0.15 0.19 -0.01 -0.13 -0.18 18 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 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 -- 366.2395 410.2038 442.5204 Red. masses -- 3.6320 2.5422 2.6363 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4671 0.5058 0.9947 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 5 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 6 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.19 -0.01 0.14 8 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 9 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 10 6 -0.03 0.00 0.03 0.06 -0.09 0.09 0.07 0.07 0.14 11 1 -0.02 0.00 0.04 0.19 -0.14 0.29 0.22 0.10 0.49 12 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 13 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 14 6 0.07 0.22 -0.04 -0.11 -0.05 0.07 0.11 0.03 0.02 15 1 0.26 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 17 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 0.27 -0.21 -0.21 0.35 -0.06 -0.17 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2597 486.3376 558.3653 Red. masses -- 2.9830 4.8324 6.7790 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1017 0.3624 1.1517 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 3 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.10 0.00 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 7 1 -0.24 0.03 -0.49 -0.09 0.10 -0.02 0.06 0.33 0.03 8 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 9 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 10 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 11 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 13 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 17 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 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 -- 708.2283 729.4007 741.2788 Red. masses -- 3.1355 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3479 IR Inten -- 0.0286 3.3384 0.0048 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 4 6 0.12 0.03 0.26 0.00 0.00 -0.01 0.01 0.00 0.02 5 6 -0.12 0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 6 6 0.00 0.02 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 1 0.20 0.01 0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 8 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.06 -0.03 -0.07 0.09 0.00 0.21 0.02 0.01 -0.01 10 6 0.04 0.00 0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 11 1 0.06 -0.03 0.07 0.09 0.00 0.21 -0.02 0.01 0.01 12 6 0.00 0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 13 1 -0.21 0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 14 6 -0.02 -0.04 -0.03 0.02 0.02 0.05 0.02 0.01 0.04 15 1 0.02 -0.06 -0.17 -0.18 -0.10 -0.38 -0.23 -0.13 -0.45 16 1 -0.16 0.06 -0.12 0.27 0.15 0.31 0.28 0.17 0.34 17 6 0.02 -0.04 0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 18 1 0.16 0.06 0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 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 -- 813.0063 820.6306 859.5624 Red. masses -- 1.2593 5.6163 2.7375 Frc consts -- 0.4904 2.2284 1.1917 IR Inten -- 73.9883 2.3842 6.3378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 -0.03 0.13 0.05 5 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 -0.03 -0.13 0.05 6 6 0.03 0.00 0.06 0.06 0.22 -0.03 0.09 -0.14 -0.05 7 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 0.20 -0.14 -0.09 8 6 0.02 0.00 0.05 0.27 -0.16 -0.13 0.05 -0.03 -0.03 9 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 0.14 0.10 0.00 10 6 0.02 0.00 0.05 -0.27 -0.16 0.13 0.05 0.03 -0.03 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 0.14 -0.10 0.00 12 6 0.03 0.00 0.06 -0.06 0.22 0.03 0.09 0.14 -0.05 13 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 0.20 0.14 -0.09 14 6 0.00 0.03 0.02 0.14 -0.05 -0.08 -0.10 0.10 0.03 15 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 -0.53 0.03 -0.04 16 1 0.20 0.04 0.20 0.22 -0.25 -0.07 -0.13 -0.14 -0.07 17 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 -0.10 -0.10 0.03 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 -0.13 0.14 -0.07 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 -- 894.3082 944.5374 955.8928 Red. masses -- 1.4649 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1305 5.6569 7.1860 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 4 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 5 6 0.03 0.00 0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 6 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 7 1 0.27 -0.03 0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 8 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 0.02 0.02 0.03 9 1 0.16 0.03 0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 10 6 0.03 0.01 0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 11 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 12 6 0.03 -0.03 0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 13 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 14 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 15 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 16 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 17 6 -0.01 0.03 0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 18 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 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 -- 956.6652 976.2081 985.6479 Red. masses -- 1.6689 2.9036 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3286 194.8983 0.0188 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 2 8 -0.07 0.00 0.04 0.19 0.00 -0.09 0.00 0.00 0.00 3 8 0.03 0.00 -0.09 -0.07 0.00 0.20 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.01 0.00 -0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 6 6 0.06 -0.04 0.08 0.04 0.00 0.07 0.05 -0.01 0.08 7 1 -0.17 -0.03 -0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 8 6 -0.02 -0.01 -0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 9 1 0.19 0.03 0.32 0.08 -0.01 0.17 0.26 0.03 0.51 10 6 -0.02 0.01 -0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 11 1 0.19 -0.03 0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 12 6 0.06 0.04 0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 13 1 -0.17 0.03 -0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 14 6 -0.04 0.00 0.02 0.03 -0.05 0.05 0.01 0.01 -0.01 15 1 0.18 0.05 0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 16 1 0.03 0.22 0.16 -0.25 0.05 -0.17 0.02 -0.07 -0.03 17 6 -0.04 0.00 0.02 0.03 0.05 0.06 -0.01 0.01 0.01 18 1 0.04 -0.21 0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 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 -- 1025.1329 1049.1085 1103.5353 Red. masses -- 1.7316 1.1966 1.8015 Frc consts -- 1.0721 0.7760 1.2926 IR Inten -- 38.3642 2.1901 3.3078 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 6 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 7 1 0.09 -0.03 0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 8 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 0.04 9 1 0.02 0.05 -0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.15 0.03 11 1 0.02 -0.05 -0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 13 1 0.09 0.03 0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 14 6 -0.07 0.02 -0.04 0.06 0.02 0.06 0.00 -0.01 0.01 15 1 0.25 0.14 0.36 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 16 1 0.30 0.19 0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 17 6 -0.07 -0.02 -0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 18 1 0.30 -0.19 0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 0.25 -0.15 0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0165 1193.3626 1223.1917 Red. masses -- 1.3487 1.0583 17.7506 Frc consts -- 1.0785 0.8880 15.6478 IR Inten -- 11.2429 1.5612 220.8347 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 5 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 6 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 7 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.24 0.51 0.12 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 13 1 0.30 -0.05 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 14 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 17 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 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 -- 1268.8170 1304.7027 1314.1235 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1489 1.1973 IR Inten -- 0.0137 13.4139 56.0360 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 5 6 0.05 -0.08 -0.03 0.01 0.05 0.00 0.06 -0.01 -0.03 6 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 7 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 8 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 9 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 10 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 12 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 13 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 15 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 16 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 17 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 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 -- 1354.7891 1381.9642 1449.3753 Red. masses -- 2.0058 1.9513 6.6492 Frc consts -- 2.1691 2.1957 8.2296 IR Inten -- 0.1103 1.9047 28.9052 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 5 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 6 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 7 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 8 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 9 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 10 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 13 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 14 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 15 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 16 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 17 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 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 -- 1532.4374 1640.6687 1651.9643 Red. masses -- 7.0155 9.5785 9.8629 Frc consts -- 9.7067 15.1912 15.8583 IR Inten -- 73.3760 3.5676 2.3297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 5 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.15 0.07 -0.05 6 6 -0.16 -0.05 0.07 0.00 -0.05 0.00 0.29 0.21 -0.14 7 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 8 6 0.08 0.03 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 9 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 10 6 0.08 -0.02 -0.04 -0.09 0.06 0.04 -0.28 0.32 0.14 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 13 1 0.24 0.04 -0.09 0.09 -0.04 -0.03 0.04 -0.18 -0.01 14 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 15 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 16 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 17 6 -0.17 -0.19 0.11 0.30 0.19 -0.11 -0.13 -0.08 0.05 18 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 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 -- 1729.2319 2698.7199 2702.1214 Red. masses -- 9.5879 1.0940 1.0952 Frc consts -- 16.8919 4.6942 4.7116 IR Inten -- 0.4882 17.2178 90.0792 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 0.00 0.04 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 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 8 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.33 -0.22 -0.16 0.00 0.00 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 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 14 6 -0.02 0.02 0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 15 1 0.01 0.02 0.00 0.07 -0.36 0.06 -0.07 0.38 -0.07 16 1 -0.01 0.00 -0.02 -0.39 -0.15 0.42 0.38 0.14 -0.41 17 6 0.02 0.02 -0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 18 1 0.01 0.00 0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 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 -- 2744.0361 2748.4209 2753.7119 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4632 53.1687 59.0995 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 9 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 10 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 13 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 16 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 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 -- 2761.0256 2761.6578 2770.5967 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.9500 249.3072 21.1747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.00 0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 8 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 9 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 10 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 11 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 16 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 17 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 0.07 0.55 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 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.007642574.063372756.77300 X 0.99977 0.00002 -0.02126 Y -0.00001 1.00000 0.00021 Z 0.02126 -0.00021 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 0.70113 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.83 140.93 215.72 237.88 (Kelvin) 327.53 347.39 413.91 526.94 590.19 636.69 646.38 699.73 803.36 1018.98 1049.44 1066.53 1169.73 1180.70 1236.72 1286.71 1358.98 1375.31 1376.43 1404.54 1418.13 1474.94 1509.43 1587.74 1676.20 1716.98 1759.90 1825.54 1877.17 1890.73 1949.24 1988.34 2085.33 2204.83 2360.55 2376.81 2487.98 3882.85 3887.75 3948.05 3954.36 3961.97 3972.50 3973.40 3986.27 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 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 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 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 0.188624D-43 -43.724403 -100.679158 Total V=0 0.613787D+17 16.788017 38.655839 Vib (Bot) 0.243559D-57 -57.613397 -132.659748 Vib (Bot) 1 0.279941D+01 0.447066 1.029407 Vib (Bot) 2 0.265060D+01 0.423345 0.974788 Vib (Bot) 3 0.209608D+01 0.321408 0.740069 Vib (Bot) 4 0.135244D+01 0.131118 0.301910 Vib (Bot) 5 0.122073D+01 0.086621 0.199453 Vib (Bot) 6 0.866095D+00 -0.062434 -0.143760 Vib (Bot) 7 0.811567D+00 -0.090675 -0.208788 Vib (Bot) 8 0.665571D+00 -0.176805 -0.407109 Vib (Bot) 9 0.498376D+00 -0.302443 -0.696401 Vib (Bot) 10 0.431237D+00 -0.365284 -0.841096 Vib (Bot) 11 0.389866D+00 -0.409084 -0.941951 Vib (Bot) 12 0.381940D+00 -0.418005 -0.962492 Vib (Bot) 13 0.342016D+00 -0.465954 -1.072899 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.792544D+03 2.899024 6.675249 Vib (V=0) 1 0.334371D+01 0.524228 1.207080 Vib (V=0) 2 0.319735D+01 0.504790 1.162323 Vib (V=0) 3 0.265489D+01 0.424047 0.976404 Vib (V=0) 4 0.194191D+01 0.288228 0.663670 Vib (V=0) 5 0.181916D+01 0.259872 0.598377 Vib (V=0) 6 0.150006D+01 0.176109 0.405506 Vib (V=0) 7 0.145323D+01 0.162333 0.373787 Vib (V=0) 8 0.133246D+01 0.124653 0.287025 Vib (V=0) 9 0.120596D+01 0.081333 0.187275 Vib (V=0) 10 0.116028D+01 0.064562 0.148659 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112919D+01 0.052766 0.121499 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904648D+06 5.956480 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007106 -0.000010908 -0.000012971 2 8 -0.000000563 0.000007100 -0.000002470 3 8 -0.000001802 0.000004956 0.000001236 4 6 0.000048515 -0.000049967 -0.000020969 5 6 -0.000048716 -0.000047642 0.000030036 6 6 -0.000016410 -0.000000865 0.000015044 7 1 -0.000001366 0.000000096 0.000000249 8 6 0.000007464 0.000015474 -0.000007527 9 1 0.000001311 0.000000808 0.000001702 10 6 0.000010558 -0.000015961 -0.000006281 11 1 0.000000534 -0.000000900 -0.000000329 12 6 -0.000020421 0.000001018 0.000000666 13 1 -0.000000613 -0.000000119 0.000001645 14 6 -0.000042355 0.000021068 0.000004129 15 1 -0.000009078 0.000004029 0.000007718 16 1 0.000003171 0.000004964 0.000007960 17 6 0.000075110 0.000060390 -0.000020786 18 1 -0.000002480 -0.000004424 0.000008873 19 1 0.000004244 0.000010882 -0.000007925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075110 RMS 0.000021142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084626 RMS 0.000011413 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 --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01965 Eigenvalues --- 0.02182 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04988 0.04999 0.05697 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31693 0.35719 0.39207 0.42881 Eigenvalues --- 0.49759 0.52289 0.57018 0.60776 0.63728 Eigenvalues --- 0.70466 Eigenvectors required to have negative eigenvalues: R4 R3 D29 D38 D41 1 0.56799 0.56799 0.24222 -0.24218 -0.19984 D32 A6 A32 A27 R7 1 0.19982 -0.12038 -0.10383 -0.10375 -0.09794 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049284 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R2 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R3 4.47439 0.00000 0.00000 0.00045 0.00045 4.47484 R4 4.47549 -0.00001 0.00000 -0.00065 -0.00065 4.47484 R5 2.75867 0.00002 0.00000 0.00003 0.00003 2.75870 R6 2.75386 0.00001 0.00000 0.00005 0.00005 2.75391 R7 2.59714 -0.00005 0.00000 -0.00011 -0.00011 2.59703 R8 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R9 2.59686 0.00008 0.00000 0.00017 0.00017 2.59703 R10 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R11 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.73626 0.00001 0.00000 0.00003 0.00003 2.73629 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R16 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R18 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R19 2.05204 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R20 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 A1 2.24416 0.00000 0.00000 0.00003 0.00003 2.24419 A2 1.86926 0.00000 0.00000 0.00014 0.00014 1.86940 A3 1.86968 -0.00001 0.00000 -0.00028 -0.00028 1.86940 A4 1.98223 -0.00001 0.00000 0.00019 0.00019 1.98242 A5 1.98257 0.00000 0.00000 -0.00015 -0.00015 1.98242 A6 1.27889 0.00001 0.00000 0.00010 0.00010 1.27900 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.09111 0.00001 0.00000 0.00003 0.00003 2.09115 A9 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A10 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A11 2.09109 0.00000 0.00000 0.00005 0.00005 2.09115 A12 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A14 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A15 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A17 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A20 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A21 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A22 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A23 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A24 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A25 1.59443 0.00001 0.00000 -0.00003 -0.00003 1.59440 A26 1.97760 0.00000 0.00000 0.00029 0.00029 1.97789 A27 1.44661 -0.00001 0.00000 -0.00047 -0.00047 1.44614 A28 2.11533 -0.00001 0.00000 -0.00012 -0.00012 2.11521 A29 2.16677 0.00001 0.00000 0.00013 0.00013 2.16689 A30 1.95084 0.00001 0.00000 0.00008 0.00008 1.95092 A31 1.59448 -0.00002 0.00000 -0.00008 -0.00008 1.59440 A32 1.44594 0.00000 0.00000 0.00021 0.00021 1.44614 A33 1.97788 0.00001 0.00000 0.00001 0.00001 1.97789 A34 2.16703 -0.00001 0.00000 -0.00014 -0.00014 2.16689 A35 2.11513 0.00002 0.00000 0.00008 0.00008 2.11521 A36 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 D1 -2.68192 0.00000 0.00000 0.00041 0.00041 -2.68151 D2 1.41861 0.00001 0.00000 0.00046 0.00046 1.41907 D3 -0.51326 0.00000 0.00000 0.00056 0.00056 -0.51270 D4 1.02181 -0.00001 0.00000 -0.00006 -0.00006 1.02176 D5 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D6 -3.09271 0.00000 0.00000 0.00010 0.00010 -3.09261 D7 -0.87983 -0.00001 0.00000 0.00010 0.00010 -0.87973 D8 -3.06249 0.00000 0.00000 0.00016 0.00016 -3.06233 D9 1.28882 -0.00001 0.00000 0.00026 0.00026 1.28909 D10 2.68126 0.00000 0.00000 0.00026 0.00026 2.68152 D11 0.51230 0.00001 0.00000 0.00040 0.00040 0.51270 D12 -1.41938 0.00001 0.00000 0.00031 0.00031 -1.41907 D13 -1.02150 -0.00001 0.00000 -0.00025 -0.00025 -1.02176 D14 3.09273 0.00000 0.00000 -0.00011 -0.00011 3.09261 D15 1.16105 0.00000 0.00000 -0.00020 -0.00020 1.16084 D16 0.87971 -0.00001 0.00000 0.00002 0.00002 0.87973 D17 -1.28924 -0.00001 0.00000 0.00016 0.00016 -1.28909 D18 3.06226 0.00000 0.00000 0.00007 0.00007 3.06233 D19 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D20 2.96178 0.00001 0.00000 0.00066 0.00066 2.96244 D21 -2.96288 0.00000 0.00000 0.00044 0.00044 -2.96244 D22 -0.00060 0.00001 0.00000 0.00060 0.00060 0.00000 D23 0.02562 0.00000 0.00000 -0.00028 -0.00028 0.02534 D24 -3.13315 0.00000 0.00000 -0.00025 -0.00025 -3.13341 D25 2.98504 0.00000 0.00000 -0.00021 -0.00021 2.98483 D26 -0.17373 0.00000 0.00000 -0.00019 -0.00019 -0.17392 D27 0.79377 -0.00001 0.00000 -0.00055 -0.00055 0.79322 D28 2.86183 -0.00001 0.00000 -0.00026 -0.00026 2.86157 D29 -0.64295 0.00000 0.00000 0.00005 0.00005 -0.64290 D30 -2.16237 -0.00001 0.00000 -0.00061 -0.00061 -2.16298 D31 -0.09431 0.00000 0.00000 -0.00032 -0.00032 -0.09463 D32 2.68410 0.00000 0.00000 -0.00002 -0.00002 2.68408 D33 3.13377 0.00000 0.00000 -0.00036 -0.00036 3.13341 D34 -0.02494 0.00000 0.00000 -0.00040 -0.00040 -0.02534 D35 0.17445 0.00000 0.00000 -0.00053 -0.00053 0.17392 D36 -2.98426 -0.00001 0.00000 -0.00057 -0.00057 -2.98483 D37 -0.79278 0.00000 0.00000 -0.00045 -0.00045 -0.79322 D38 0.64314 -0.00001 0.00000 -0.00024 -0.00024 0.64290 D39 -2.86114 0.00000 0.00000 -0.00043 -0.00043 -2.86157 D40 2.16325 0.00000 0.00000 -0.00028 -0.00028 2.16298 D41 -2.68401 -0.00001 0.00000 -0.00007 -0.00007 -2.68408 D42 0.09489 0.00000 0.00000 -0.00026 -0.00026 0.09463 D43 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D44 0.02595 0.00000 0.00000 0.00006 0.00006 0.02600 D45 0.00307 0.00000 0.00000 -0.00005 -0.00005 0.00302 D46 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D47 3.13654 0.00000 0.00000 0.00016 0.00016 3.13670 D48 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D49 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D50 -3.13695 0.00000 0.00000 0.00026 0.00026 -3.13670 D51 -0.02593 0.00000 0.00000 -0.00008 -0.00008 -0.02600 D52 3.13358 0.00000 0.00000 -0.00010 -0.00010 3.13348 D53 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D54 -0.00296 0.00000 0.00000 -0.00006 -0.00006 -0.00302 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002101 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.325335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|JS6815|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,1.5969059338,-0.0036664403,0.7306420499|O,2. 9442587778,0.0204914131,0.265114794|O,1.1215764297,-0.0481237489,2.072 1602154|C,-0.7944689725,-0.7167773881,-0.461679766|C,-0.8061690634,0.7 423595774,-0.41836577|C,-1.9922546101,1.4010247894,0.1136929853|H,-1.9 834125559,2.4903797101,0.1466786893|C,-3.0677669811,0.6900948697,0.530 4261873|H,-3.9636872719,1.1796805951,0.9108427281|C,-3.0559705683,-0.7 57199942,0.4878688803|H,-3.9435341297,-1.2828248828,0.8386303705|C,-1. 9693029284,-1.424804419,0.0303882626|H,-1.942742164,-2.5139268196,-0.0 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:23:07 2017.