Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5300. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46653 -0.67659 0. C 0.01608 0.68626 0. C -0.87285 1.74225 0. C -2.24887 1.45883 0.00013 C -2.71285 0.14859 0.00025 C -1.82189 -0.93768 0.00025 C 0.70471 -1.54433 -0.00023 C 1.47224 0.62357 -0.00014 H -0.52165 2.78353 -0.00015 H -2.96708 2.29235 0.00015 H -3.79553 -0.04724 0.00049 H -2.2044 -1.96784 0.00045 H 0.67034 -2.63133 -0.00447 H 2.12987 1.48974 0.00425 O 3.36094 -0.01305 0.00183 O 2.57188 -2.23907 -0.00287 S 1.8534 -0.73152 -0.00032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.0876 estimate D2E/DX2 ! ! R14 R(7,17) 1.4072 estimate D2E/DX2 ! ! R15 R(8,14) 1.0875 estimate D2E/DX2 ! ! R16 R(8,17) 1.4077 estimate D2E/DX2 ! ! R17 R(15,17) 1.67 estimate D2E/DX2 ! ! R18 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.7223 estimate D2E/DX2 ! ! A20 A(1,7,17) 108.183 estimate D2E/DX2 ! ! A21 A(13,7,17) 127.0941 estimate D2E/DX2 ! ! A22 A(2,8,14) 124.742 estimate D2E/DX2 ! ! A23 A(2,8,17) 108.1756 estimate D2E/DX2 ! ! A24 A(14,8,17) 127.0818 estimate D2E/DX2 ! ! A25 A(7,17,8) 109.5728 estimate D2E/DX2 ! ! A26 A(7,17,16) 80.199 estimate D2E/DX2 ! ! A27 A(8,17,15) 80.2283 estimate D2E/DX2 ! ! A28 A(15,17,16) 90.0 estimate D2E/DX2 ! ! A29 L(7,17,15,16,-1) 170.199 estimate D2E/DX2 ! ! A30 L(8,17,16,15,-1) 170.2283 estimate D2E/DX2 ! ! A31 L(7,17,15,16,-2) 180.0929 estimate D2E/DX2 ! ! A32 L(8,17,16,15,-2) 180.0928 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -179.7318 estimate D2E/DX2 ! ! D10 D(2,1,7,17) 0.0018 estimate D2E/DX2 ! ! D11 D(6,1,7,13) 0.2713 estimate D2E/DX2 ! ! D12 D(6,1,7,17) -179.9951 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -179.7163 estimate D2E/DX2 ! ! D18 D(1,2,8,17) 0.0041 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 0.2906 estimate D2E/DX2 ! ! D20 D(3,2,8,17) -179.989 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D33 D(1,7,17,8) 0.0008 estimate D2E/DX2 ! ! D34 D(1,7,17,16) -179.9189 estimate D2E/DX2 ! ! D35 D(13,7,17,8) 179.7263 estimate D2E/DX2 ! ! D36 D(13,7,17,16) -0.1934 estimate D2E/DX2 ! ! D37 D(2,8,17,7) -0.003 estimate D2E/DX2 ! ! D38 D(2,8,17,15) -179.9227 estimate D2E/DX2 ! ! D39 D(14,8,17,7) 179.709 estimate D2E/DX2 ! ! D40 D(14,8,17,15) -0.2107 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466529 -0.676587 0.000000 2 6 0 0.016082 0.686265 0.000000 3 6 0 -0.872849 1.742254 0.000000 4 6 0 -2.248873 1.458828 0.000130 5 6 0 -2.712851 0.148591 0.000247 6 6 0 -1.821885 -0.937676 0.000252 7 6 0 0.704712 -1.544331 -0.000230 8 6 0 1.472237 0.623571 -0.000143 9 1 0 -0.521651 2.783535 -0.000147 10 1 0 -2.967076 2.292346 0.000150 11 1 0 -3.795531 -0.047240 0.000485 12 1 0 -2.204404 -1.967839 0.000454 13 1 0 0.670336 -2.631330 -0.004469 14 1 0 2.129873 1.489737 0.004248 15 8 0 3.360942 -0.013047 0.001834 16 8 0 2.571879 -2.239066 -0.002872 17 16 0 1.853399 -0.731525 -0.000322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.261305 3.381494 4.637852 5.025057 4.378806 14 H 3.381461 2.261349 3.013325 4.378858 5.025005 15 O 3.884562 3.417181 4.583238 5.799694 6.075944 16 O 3.416617 3.884542 5.264700 6.075696 5.799077 17 S 2.320578 2.320746 3.681306 4.650407 4.650296 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 3.013246 1.087550 3.352230 5.544512 6.121550 14 H 4.637752 3.352115 1.087542 2.950342 5.159757 15 O 5.264660 3.066006 1.993112 4.784914 6.734884 16 O 4.582444 1.992229 3.066580 5.898852 7.156377 17 S 3.681062 1.407174 1.407683 4.242229 5.690411 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.159604 2.950317 0.000000 14 H 6.121498 5.544439 4.371901 0.000000 15 O 7.156555 5.898668 3.754305 1.942652 0.000000 16 O 6.734094 4.783979 1.941582 3.754915 2.361737 17 S 5.690225 4.241962 2.238061 2.238406 1.670000 16 17 16 O 0.000000 17 S 1.670000 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668760 -0.722832 0.000478 2 6 0 -0.668948 0.722947 -0.000384 3 6 0 -1.859478 1.421481 -0.000949 4 6 0 -3.061872 0.694830 -0.000535 5 6 0 -3.061691 -0.695133 0.000411 6 6 0 -1.859132 -1.421527 0.000999 7 6 0 0.725014 -1.149655 0.000676 8 6 0 0.724556 1.150104 -0.000608 9 1 0 -1.876153 2.520265 -0.001753 10 1 0 -4.017185 1.240673 -0.000960 11 1 0 -4.016829 -1.241261 0.000855 12 1 0 -1.875692 -2.520290 0.001854 13 1 0 1.055592 -2.185740 -0.002903 14 1 0 1.055205 2.186157 0.003206 15 8 0 2.717432 1.180724 0.001598 16 8 0 2.716995 -1.181011 -0.001699 17 16 0 1.536345 0.000075 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8959878 0.7385645 0.5884837 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.6476022556 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.376966169392 A.U. after 45 cycles NFock= 44 Conv=0.70D-08 -V/T= 1.0115 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.27471 -1.14174 -1.02967 -1.01757 -0.98841 Alpha occ. eigenvalues -- -0.90434 -0.85778 -0.80212 -0.76243 -0.72481 Alpha occ. eigenvalues -- -0.66411 -0.62620 -0.61152 -0.58056 -0.57979 Alpha occ. eigenvalues -- -0.56426 -0.54852 -0.50760 -0.50728 -0.49130 Alpha occ. eigenvalues -- -0.48427 -0.44701 -0.40021 -0.38245 -0.38103 Alpha occ. eigenvalues -- -0.33767 -0.33608 -0.31940 Alpha virt. eigenvalues -- -0.14965 -0.03143 -0.02845 0.04464 0.04586 Alpha virt. eigenvalues -- 0.06080 0.08357 0.08819 0.11023 0.12505 Alpha virt. eigenvalues -- 0.12856 0.13114 0.14000 0.15474 0.16951 Alpha virt. eigenvalues -- 0.17832 0.17841 0.18361 0.18912 0.18939 Alpha virt. eigenvalues -- 0.20628 0.23548 0.34228 0.34302 0.34801 Alpha virt. eigenvalues -- 0.35212 0.38513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.922853 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.922886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.105437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177636 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.814422 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.814186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.820342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836802 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820336 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.703881 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.704013 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.874758 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.874693 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.488138 Mulliken charges: 1 1 C 0.077147 2 C 0.077114 3 C -0.177519 4 C -0.105437 5 C -0.105309 6 C -0.177636 7 C -0.814422 8 C -0.814186 9 H 0.179658 10 H 0.163211 11 H 0.163198 12 H 0.179664 13 H 0.296119 14 H 0.295987 15 O -0.874758 16 O -0.874693 17 S 2.511862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077147 2 C 0.077114 3 C 0.002140 4 C 0.057774 5 C 0.057889 6 C 0.002028 7 C -0.518303 8 C -0.518199 15 O -0.874758 16 O -0.874693 17 S 2.511862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0380 Y= 0.0009 Z= 0.0004 Tot= 11.0380 N-N= 3.246476022556D+02 E-N=-5.793361637564D+02 KE=-3.265944974003D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037928614 -0.045640803 0.000028479 2 6 0.058212751 0.011626096 -0.000056103 3 6 -0.047895773 0.029187697 -0.000006301 4 6 0.033989506 0.042162434 -0.000003710 5 6 -0.000120240 -0.054152780 0.000015209 6 6 -0.055608104 0.007447939 0.000008679 7 6 -0.293997825 -0.080384360 -0.000143479 8 6 -0.177471199 0.246910238 0.000244739 9 1 -0.000394520 -0.003850070 0.000003807 10 1 0.002337915 -0.002526025 0.000000852 11 1 0.003398989 0.000497194 -0.000006965 12 1 0.002117077 0.003223400 -0.000004489 13 1 -0.012947418 -0.015188144 0.000110452 14 1 -0.000500178 0.019885138 -0.000108076 15 8 -0.014492986 -0.046312125 0.000008917 16 8 0.018152999 0.044980585 -0.000024352 17 16 0.447290393 -0.157866414 -0.000067660 ------------------------------------------------------------------- Cartesian Forces: Max 0.447290393 RMS 0.092366226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.286769433 RMS 0.049206996 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01681 0.01716 0.01902 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02241 0.03194 Eigenvalues --- 0.03258 0.03713 0.04239 0.04992 0.13346 Eigenvalues --- 0.15775 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22608 0.24009 Eigenvalues --- 0.24136 0.24641 0.33654 0.33655 0.33803 Eigenvalues --- 0.33805 0.34743 0.34866 0.35097 0.35098 Eigenvalues --- 0.37283 0.39757 0.39757 0.42018 0.43666 Eigenvalues --- 0.46216 0.47671 0.48700 1.05484 1.12300 RFO step: Lambda=-2.07546349D-01 EMin= 1.68055549D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04794540 RMS(Int)= 0.00125353 Iteration 2 RMS(Cart)= 0.00153059 RMS(Int)= 0.00048774 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00048774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06201 0.00000 0.02538 0.02378 2.75591 R2 2.60834 0.03914 0.00000 0.03319 0.03311 2.64145 R3 2.75459 -0.01417 0.00000 -0.02571 -0.02614 2.72844 R4 2.60845 0.03912 0.00000 0.03317 0.03309 2.64154 R5 2.75428 -0.01412 0.00000 -0.02572 -0.02615 2.72813 R6 2.65490 -0.02488 0.00000 -0.02192 -0.02184 2.63305 R7 2.07664 -0.00377 0.00000 -0.00426 -0.00426 2.07239 R8 2.62665 0.03614 0.00000 0.03530 0.03545 2.66210 R9 2.07919 -0.00344 0.00000 -0.00389 -0.00389 2.07530 R10 2.65491 -0.02488 0.00000 -0.02192 -0.02184 2.63308 R11 2.07917 -0.00343 0.00000 -0.00388 -0.00388 2.07529 R12 2.07660 -0.00376 0.00000 -0.00424 -0.00424 2.07236 R13 2.05517 0.01559 0.00000 0.01717 0.01717 2.07234 R14 2.65917 0.28677 0.00000 0.13972 0.14085 2.80002 R15 2.05516 0.01553 0.00000 0.01711 0.01711 2.07226 R16 2.66013 0.28606 0.00000 0.13968 0.14082 2.80095 R17 3.15584 -0.03301 0.00000 -0.03355 -0.03355 3.12229 R18 3.15584 -0.03279 0.00000 -0.03333 -0.03333 3.12251 A1 2.10144 -0.01401 0.00000 -0.00550 -0.00512 2.09632 A2 1.86809 0.04468 0.00000 0.00980 0.00824 1.87633 A3 2.31365 -0.03067 0.00000 -0.00430 -0.00312 2.31053 A4 2.10154 -0.01405 0.00000 -0.00552 -0.00514 2.09640 A5 1.86811 0.04474 0.00000 0.00979 0.00823 1.87633 A6 2.31354 -0.03069 0.00000 -0.00427 -0.00309 2.31045 A7 2.06738 0.00786 0.00000 0.00077 0.00047 2.06784 A8 2.11658 -0.00482 0.00000 -0.00187 -0.00172 2.11486 A9 2.09922 -0.00304 0.00000 0.00110 0.00126 2.10048 A10 2.11427 0.00619 0.00000 0.00475 0.00468 2.11894 A11 2.07888 -0.00322 0.00000 -0.00259 -0.00255 2.07633 A12 2.09003 -0.00297 0.00000 -0.00216 -0.00213 2.08791 A13 2.11431 0.00618 0.00000 0.00474 0.00467 2.11898 A14 2.09008 -0.00297 0.00000 -0.00217 -0.00213 2.08795 A15 2.07880 -0.00321 0.00000 -0.00257 -0.00253 2.07626 A16 2.06743 0.00783 0.00000 0.00075 0.00045 2.06789 A17 2.11664 -0.00481 0.00000 -0.00188 -0.00172 2.11492 A18 2.09911 -0.00302 0.00000 0.00112 0.00127 2.10039 A19 2.17681 -0.01957 0.00000 -0.04365 -0.04399 2.13282 A20 1.88815 0.01353 0.00000 0.04445 0.04513 1.93328 A21 2.21821 0.00604 0.00000 -0.00080 -0.00114 2.21707 A22 2.17716 -0.01959 0.00000 -0.04359 -0.04393 2.13323 A23 1.88802 0.01364 0.00000 0.04445 0.04513 1.93315 A24 2.21800 0.00595 0.00000 -0.00086 -0.00120 2.21679 A25 1.91241 -0.11658 0.00000 -0.10849 -0.10673 1.80568 A26 1.39974 0.08656 0.00000 0.08990 0.08902 1.48876 A27 1.40025 0.08629 0.00000 0.08943 0.08854 1.48879 A28 1.57080 -0.05626 0.00000 -0.07084 -0.07084 1.49996 A29 2.97053 0.03029 0.00000 0.01906 0.01818 2.98872 A30 2.97105 0.03003 0.00000 0.01859 0.01771 2.98875 A31 3.14321 0.00003 0.00000 0.00015 0.00015 3.14336 A32 3.14321 0.00005 0.00000 0.00018 0.00018 3.14339 D1 -0.00021 -0.00003 0.00000 -0.00005 -0.00005 -0.00026 D2 3.14148 -0.00004 0.00000 -0.00009 -0.00009 3.14139 D3 3.14143 -0.00004 0.00000 -0.00009 -0.00009 3.14134 D4 -0.00006 -0.00005 0.00000 -0.00013 -0.00013 -0.00020 D5 0.00021 0.00002 0.00000 0.00003 0.00003 0.00024 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00003 0.00000 0.00008 0.00008 -3.14136 D8 0.00015 0.00002 0.00000 0.00005 0.00005 0.00020 D9 -3.13691 -0.00009 0.00000 -0.00019 -0.00019 -3.13710 D10 0.00003 0.00003 0.00000 0.00010 0.00010 0.00014 D11 0.00474 -0.00010 0.00000 -0.00024 -0.00024 0.00450 D12 -3.14151 0.00002 0.00000 0.00006 0.00006 -3.14145 D13 0.00011 0.00002 0.00000 0.00004 0.00004 0.00014 D14 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D15 3.14156 0.00004 0.00000 0.00009 0.00009 -3.14153 D16 0.00002 0.00002 0.00000 0.00005 0.00005 0.00007 D17 -3.13664 -0.00010 0.00000 -0.00021 -0.00021 -3.13685 D18 0.00007 0.00004 0.00000 0.00012 0.00012 0.00019 D19 0.00507 -0.00011 0.00000 -0.00026 -0.00026 0.00482 D20 -3.14140 0.00003 0.00000 0.00007 0.00007 -3.14133 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14157 -0.00001 0.00000 -0.00002 -0.00002 3.14156 D23 3.14153 0.00002 0.00000 0.00004 0.00004 3.14157 D24 -0.00007 0.00001 0.00000 0.00003 0.00003 -0.00005 D25 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D26 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 -0.00013 0.00001 0.00000 0.00002 0.00002 -0.00011 D29 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D30 3.14148 0.00002 0.00000 0.00004 0.00004 3.14152 D31 -3.14155 -0.00001 0.00000 -0.00002 -0.00002 -3.14157 D32 0.00004 0.00001 0.00000 0.00002 0.00002 0.00005 D33 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 D34 -3.14018 0.00005 0.00000 0.00013 0.00013 -3.14005 D35 3.13682 0.00003 0.00000 0.00013 0.00014 3.13695 D36 -0.00337 0.00009 0.00000 0.00030 0.00030 -0.00307 D37 -0.00005 -0.00002 0.00000 -0.00005 -0.00005 -0.00010 D38 -3.14024 0.00003 0.00000 0.00008 0.00008 -3.14017 D39 3.13651 0.00003 0.00000 0.00014 0.00015 3.13666 D40 -0.00368 0.00008 0.00000 0.00027 0.00028 -0.00340 Item Value Threshold Converged? Maximum Force 0.286769 0.000450 NO RMS Force 0.049207 0.000300 NO Maximum Displacement 0.239427 0.001800 NO RMS Displacement 0.047684 0.001200 NO Predicted change in Energy=-9.739321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471464 -0.681532 0.000026 2 6 0 0.015378 0.693172 -0.000012 3 6 0 -0.890291 1.757937 -0.000067 4 6 0 -2.253670 1.470497 0.000090 5 6 0 -2.723942 0.142587 0.000289 6 6 0 -1.845365 -0.938878 0.000325 7 6 0 0.681523 -1.550591 -0.000274 8 6 0 1.458168 0.642909 -0.000065 9 1 0 -0.543344 2.798268 -0.000240 10 1 0 -2.972277 2.300947 0.000082 11 1 0 -3.805020 -0.050550 0.000541 12 1 0 -2.230612 -1.965629 0.000550 13 1 0 0.589661 -2.643363 -0.004479 14 1 0 2.074867 1.549653 0.004299 15 8 0 3.450616 -0.102601 0.002089 16 8 0 2.698579 -2.225842 -0.003212 17 16 0 1.935003 -0.760497 -0.000325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458364 0.000000 3 C 2.475161 1.397841 0.000000 4 C 2.794189 2.398503 1.393351 0.000000 5 C 2.398506 2.794104 2.443692 1.408723 0.000000 6 C 1.397796 2.475066 2.860940 2.443727 1.393364 7 C 1.443829 2.340560 3.662916 4.212165 3.803163 8 C 2.340432 1.443665 2.599720 3.802979 4.211932 9 H 3.480543 2.177981 1.096660 2.165224 3.436227 10 H 3.892204 3.392790 2.151634 1.098200 2.172600 11 H 3.392747 3.892115 3.430199 2.172618 1.098194 12 H 2.177960 3.480474 3.957449 3.436204 2.165168 13 H 2.230423 3.385600 4.643460 5.000840 4.329146 14 H 3.385558 2.230487 2.972467 4.329263 5.000842 15 O 3.964577 3.526204 4.722825 5.917222 6.179424 16 O 3.526198 3.964873 5.361948 6.179620 5.917195 17 S 2.407762 2.407927 3.784811 4.745768 4.745664 6 7 8 9 10 6 C 0.000000 7 C 2.599877 0.000000 8 C 3.662702 2.326933 0.000000 9 H 3.957464 4.518061 2.941365 0.000000 10 H 3.430218 5.308917 4.730533 2.479324 0.000000 11 H 2.151598 4.730665 5.308675 4.330623 2.494594 12 H 1.096647 2.941563 4.517917 5.053869 4.330559 13 H 2.972313 1.096635 3.399104 5.558334 6.093737 14 H 4.643385 3.398961 1.096595 2.900705 5.102757 15 O 5.361602 3.124828 2.127354 4.936270 6.857886 16 O 4.722681 2.127084 3.125438 5.979277 7.256062 17 S 3.784575 1.481708 1.482201 4.336705 5.783929 11 12 13 14 15 11 H 0.000000 12 H 2.479171 0.000000 13 H 5.102541 2.900567 0.000000 14 H 6.093745 5.558271 4.448292 0.000000 15 O 7.255822 5.978898 3.826301 2.150031 0.000000 16 O 6.857748 4.936056 2.149851 3.826674 2.252497 17 S 5.783761 4.336438 2.314120 2.314384 1.652245 16 17 16 O 0.000000 17 S 1.652360 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699393 -0.729148 0.000526 2 6 0 -0.699550 0.729216 -0.000420 3 6 0 -1.908787 1.430432 -0.001067 4 6 0 -3.097922 0.704221 -0.000608 5 6 0 -3.097772 -0.704502 0.000468 6 6 0 -1.908495 -1.430507 0.001108 7 6 0 0.677615 -1.163306 0.000671 8 6 0 0.677206 1.163627 -0.000570 9 1 0 -1.929152 2.526902 -0.001925 10 1 0 -4.052591 1.247038 -0.001076 11 1 0 -4.052300 -1.247555 0.000937 12 1 0 -1.928766 -2.526965 0.002013 13 1 0 0.955934 -2.224029 -0.002838 14 1 0 0.955717 2.224258 0.003170 15 8 0 2.804231 1.126248 0.001878 16 8 0 2.804374 -1.126246 -0.002019 17 16 0 1.595307 0.000008 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9243054 0.7065285 0.5690445 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9701205277 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.272997025804 A.U. after 39 cycles NFock= 38 Conv=0.53D-08 -V/T= 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050557853 -0.046957141 -0.000160949 2 6 0.068838752 0.004673354 0.000137736 3 6 -0.042090816 0.019986188 0.000137077 4 6 0.031158597 0.033599517 -0.000030648 5 6 0.003072709 -0.045715190 0.000039887 6 6 -0.045282418 0.010948101 -0.000134679 7 6 -0.226984682 -0.040615615 0.000207289 8 6 -0.150555545 0.174082876 -0.000124041 9 1 0.000794442 -0.003250622 -0.000003214 10 1 0.000686496 -0.002621611 -0.000020597 11 1 0.002176487 0.001609287 0.000015183 12 1 0.002665679 0.002015666 0.000002855 13 1 -0.002252917 -0.003928774 0.000289908 14 1 0.000715304 0.004476253 -0.000296895 15 8 -0.047691412 -0.018653418 0.000482304 16 8 -0.025247931 0.044526060 -0.000468511 17 16 0.379439400 -0.134174931 -0.000072706 ------------------------------------------------------------------- Cartesian Forces: Max 0.379439400 RMS 0.075602704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.192436661 RMS 0.033488970 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-01 DEPred=-9.74D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9968D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08293229 RMS(Int)= 0.01108587 Iteration 2 RMS(Cart)= 0.01220524 RMS(Int)= 0.00293717 Iteration 3 RMS(Cart)= 0.00010453 RMS(Int)= 0.00293614 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00293614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75591 0.04323 0.04756 0.00000 0.03817 2.79408 R2 2.64145 0.02855 0.06622 0.00000 0.06575 2.70720 R3 2.72844 -0.03622 -0.05229 0.00000 -0.05489 2.67355 R4 2.64154 0.02855 0.06618 0.00000 0.06572 2.70725 R5 2.72813 -0.03616 -0.05230 0.00000 -0.05490 2.67323 R6 2.63305 -0.02309 -0.04369 0.00000 -0.04319 2.58986 R7 2.07239 -0.00283 -0.00851 0.00000 -0.00851 2.06388 R8 2.66210 0.02774 0.07090 0.00000 0.07184 2.73394 R9 2.07530 -0.00243 -0.00778 0.00000 -0.00778 2.06752 R10 2.63308 -0.02309 -0.04367 0.00000 -0.04317 2.58990 R11 2.07529 -0.00243 -0.00776 0.00000 -0.00776 2.06752 R12 2.07236 -0.00282 -0.00847 0.00000 -0.00847 2.06389 R13 2.07234 0.00410 0.03434 0.00000 0.03434 2.10668 R14 2.80002 0.19244 0.28170 0.00000 0.28777 3.08780 R15 2.07226 0.00410 0.03422 0.00000 0.03422 2.10648 R16 2.80095 0.19206 0.28164 0.00000 0.28771 3.08867 R17 3.12229 -0.05117 -0.06710 0.00000 -0.06710 3.05519 R18 3.12251 -0.05115 -0.06667 0.00000 -0.06667 3.05584 A1 2.09632 -0.01016 -0.01024 0.00000 -0.00805 2.08827 A2 1.87633 0.02947 0.01647 0.00000 0.00720 1.88353 A3 2.31053 -0.01931 -0.00624 0.00000 0.00084 2.31138 A4 2.09640 -0.01019 -0.01028 0.00000 -0.00809 2.08831 A5 1.87633 0.02951 0.01645 0.00000 0.00719 1.88352 A6 2.31045 -0.01932 -0.00617 0.00000 0.00090 2.31135 A7 2.06784 0.00535 0.00093 0.00000 -0.00085 2.06699 A8 2.11486 -0.00452 -0.00344 0.00000 -0.00255 2.11231 A9 2.10048 -0.00083 0.00251 0.00000 0.00340 2.10388 A10 2.11894 0.00483 0.00935 0.00000 0.00895 2.12789 A11 2.07633 -0.00117 -0.00510 0.00000 -0.00490 2.07143 A12 2.08791 -0.00366 -0.00425 0.00000 -0.00405 2.08386 A13 2.11898 0.00483 0.00933 0.00000 0.00893 2.12790 A14 2.08795 -0.00366 -0.00426 0.00000 -0.00406 2.08388 A15 2.07626 -0.00117 -0.00507 0.00000 -0.00487 2.07140 A16 2.06789 0.00534 0.00090 0.00000 -0.00088 2.06700 A17 2.11492 -0.00452 -0.00345 0.00000 -0.00256 2.11236 A18 2.10039 -0.00082 0.00255 0.00000 0.00344 2.10382 A19 2.13282 -0.00552 -0.08799 0.00000 -0.08971 2.04311 A20 1.93328 0.00708 0.09027 0.00000 0.09370 2.02698 A21 2.21707 -0.00155 -0.00227 0.00000 -0.00399 2.21308 A22 2.13323 -0.00556 -0.08786 0.00000 -0.08958 2.04365 A23 1.93315 0.00712 0.09026 0.00000 0.09370 2.02686 A24 2.21679 -0.00156 -0.00240 0.00000 -0.00412 2.21267 A25 1.80568 -0.07318 -0.21345 0.00000 -0.20180 1.60388 A26 1.48876 0.03520 0.17804 0.00000 0.17221 1.66097 A27 1.48879 0.03510 0.17709 0.00000 0.17126 1.66005 A28 1.49996 0.00288 -0.14168 0.00000 -0.14168 1.35828 A29 2.98872 0.03808 0.03636 0.00000 0.03054 3.01925 A30 2.98875 0.03798 0.03541 0.00000 0.02959 3.01834 A31 3.14336 0.00052 0.00029 0.00000 0.00028 3.14364 A32 3.14339 0.00052 0.00036 0.00000 0.00036 3.14375 D1 -0.00026 0.00004 -0.00010 0.00000 -0.00009 -0.00035 D2 3.14139 0.00004 -0.00018 0.00000 -0.00017 3.14122 D3 3.14134 0.00004 -0.00018 0.00000 -0.00017 3.14116 D4 -0.00020 0.00003 -0.00027 0.00000 -0.00026 -0.00045 D5 0.00024 -0.00003 0.00006 0.00000 0.00005 0.00029 D6 -3.14139 -0.00001 -0.00001 0.00000 -0.00002 -3.14141 D7 -3.14136 -0.00003 0.00017 0.00000 0.00016 -3.14120 D8 0.00020 0.00000 0.00009 0.00000 0.00009 0.00029 D9 -3.13710 -0.00002 -0.00038 0.00000 -0.00034 -3.13744 D10 0.00014 -0.00004 0.00021 0.00000 0.00021 0.00034 D11 0.00450 -0.00003 -0.00047 0.00000 -0.00044 0.00406 D12 -3.14145 -0.00004 0.00011 0.00000 0.00011 -3.14134 D13 0.00014 -0.00003 0.00008 0.00000 0.00007 0.00021 D14 -3.14144 -0.00001 -0.00001 0.00000 -0.00001 -3.14145 D15 -3.14153 -0.00002 0.00018 0.00000 0.00018 -3.14135 D16 0.00007 0.00000 0.00010 0.00000 0.00010 0.00017 D17 -3.13685 -0.00002 -0.00041 0.00000 -0.00038 -3.13722 D18 0.00019 -0.00003 0.00023 0.00000 0.00023 0.00042 D19 0.00482 -0.00003 -0.00051 0.00000 -0.00047 0.00434 D20 -3.14133 -0.00004 0.00014 0.00000 0.00014 -3.14119 D21 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 D22 3.14156 0.00002 -0.00003 0.00000 -0.00003 3.14153 D23 3.14157 -0.00001 0.00008 0.00000 0.00007 -3.14154 D24 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D25 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00005 D26 3.14146 -0.00001 0.00001 0.00000 0.00001 3.14147 D27 -3.14158 -0.00001 -0.00001 0.00000 -0.00001 -3.14159 D28 -0.00011 -0.00001 0.00004 0.00000 0.00004 -0.00007 D29 -0.00011 0.00002 0.00001 0.00000 0.00001 -0.00010 D30 3.14152 -0.00001 0.00008 0.00000 0.00008 -3.14159 D31 -3.14157 0.00002 -0.00004 0.00000 -0.00004 3.14157 D32 0.00005 -0.00001 0.00003 0.00000 0.00003 0.00008 D33 -0.00002 0.00001 -0.00007 0.00000 -0.00007 -0.00009 D34 -3.14005 0.00051 0.00026 0.00000 0.00026 -3.13979 D35 3.13695 -0.00001 0.00027 0.00000 0.00031 3.13726 D36 -0.00307 0.00049 0.00060 0.00000 0.00064 -0.00244 D37 -0.00010 0.00001 -0.00010 0.00000 -0.00010 -0.00021 D38 -3.14017 0.00051 0.00015 0.00000 0.00015 -3.14002 D39 3.13666 -0.00001 0.00030 0.00000 0.00034 3.13700 D40 -0.00340 0.00049 0.00055 0.00000 0.00059 -0.00281 Item Value Threshold Converged? Maximum Force 0.192437 0.000450 NO RMS Force 0.033489 0.000300 NO Maximum Displacement 0.477571 0.001800 NO RMS Displacement 0.093691 0.001200 NO Predicted change in Energy=-7.217458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482851 -0.688256 0.000075 2 6 0 0.010797 0.705466 -0.000032 3 6 0 -0.926154 1.789215 -0.000190 4 6 0 -2.264600 1.494567 0.000017 5 6 0 -2.747629 0.130843 0.000367 6 6 0 -1.893040 -0.940604 0.000459 7 6 0 0.640737 -1.547999 -0.000356 8 6 0 1.424869 0.666315 0.000081 9 1 0 -0.586332 2.827159 -0.000404 10 1 0 -2.983819 2.319034 -0.000041 11 1 0 -3.825445 -0.057144 0.000641 12 1 0 -2.282367 -1.961017 0.000719 13 1 0 0.440250 -2.644620 -0.004459 14 1 0 1.959808 1.644262 0.004356 15 8 0 3.628472 -0.282629 0.002506 16 8 0 2.951298 -2.197658 -0.003790 17 16 0 2.103815 -0.820448 -0.000332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478564 0.000000 3 C 2.516820 1.432616 0.000000 4 C 2.817685 2.408342 1.370495 0.000000 5 C 2.408349 2.817642 2.463325 1.446741 0.000000 6 C 1.432590 2.516772 2.895994 2.463354 1.370518 7 C 1.414782 2.339857 3.686753 4.206922 3.781473 8 C 2.339713 1.414614 2.605420 3.781294 4.206717 9 H 3.516937 2.204119 1.092156 2.142985 3.455622 10 H 3.911347 3.401665 2.124780 1.094085 2.200901 11 H 3.401652 3.911308 3.437285 2.200919 1.094087 12 H 2.204128 3.516921 3.987926 3.455629 2.142976 13 H 2.163215 3.377504 4.639610 4.944604 4.226795 14 H 3.377461 2.163331 2.889604 4.227062 4.944737 15 O 4.131285 3.750188 5.003715 6.155220 6.389494 16 O 3.751225 4.132154 5.561457 6.390472 6.156274 17 S 2.590041 2.590201 3.998882 4.943920 4.943831 6 7 8 9 10 6 C 0.000000 7 C 2.605563 0.000000 8 C 3.686558 2.349053 0.000000 9 H 3.987922 4.543974 2.951978 0.000000 10 H 3.437301 5.300127 4.708291 2.450741 0.000000 11 H 2.124780 4.708442 5.299923 4.337171 2.520825 12 H 1.092162 2.952138 4.543839 5.079681 4.337150 13 H 2.889281 1.114805 3.454242 5.567248 6.030102 14 H 4.639611 3.454056 1.114701 2.807508 4.989467 15 O 5.560578 3.244646 2.399243 5.237877 7.105705 16 O 5.004780 2.400159 3.245357 6.145211 7.458293 17 S 3.998661 1.633991 1.634452 4.532320 5.978324 11 12 13 14 15 11 H 0.000000 12 H 2.450677 0.000000 13 H 4.989110 2.807131 0.000000 14 H 6.030253 5.567234 4.550126 0.000000 15 O 7.457327 6.144510 3.967847 2.548990 0.000000 16 O 7.106762 5.239014 2.550517 3.967804 2.031241 17 S 5.978190 4.532051 2.468819 2.468918 1.616736 16 17 16 O 0.000000 17 S 1.617080 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763465 -0.739288 0.000594 2 6 0 -0.763533 0.739276 -0.000468 3 6 0 -2.008585 1.447961 -0.001248 4 6 0 -3.171822 0.723299 -0.000728 5 6 0 -3.171762 -0.723442 0.000557 6 6 0 -2.008452 -1.448032 0.001270 7 6 0 0.582713 -1.174504 0.000622 8 6 0 0.582450 1.174549 -0.000458 9 1 0 -2.034850 2.539801 -0.002171 10 1 0 -4.125060 1.260288 -0.001258 11 1 0 -4.124943 -1.260536 0.001051 12 1 0 -2.034704 -2.539878 0.002232 13 1 0 0.759911 -2.275131 -0.002747 14 1 0 0.760136 2.274991 0.003130 15 8 0 2.976439 1.015885 0.002387 16 8 0 2.977587 -1.015350 -0.002598 17 16 0 1.718877 -0.000171 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9950379 0.6466750 0.5318424 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3087536501 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000001 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.186672257950 A.U. after 25 cycles NFock= 24 Conv=0.27D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056025171 -0.040584630 -0.000049552 2 6 0.069030894 -0.003724590 0.000026930 3 6 -0.020234250 0.002209083 0.000047211 4 6 0.016036430 0.011591156 -0.000007018 5 6 0.005181116 -0.019106177 0.000014449 6 6 -0.017102664 0.011014112 -0.000046905 7 6 -0.122905763 -0.011170025 -0.000094167 8 6 -0.088398160 0.085916432 0.000146089 9 1 0.003044753 -0.002223463 -0.000002437 10 1 -0.002503856 -0.003036281 -0.000005644 11 1 -0.000036950 0.003937046 0.000001527 12 1 0.003769363 -0.000186574 0.000001943 13 1 0.011736282 0.009577444 0.000192940 14 1 0.003082592 -0.014777591 -0.000205505 15 8 -0.070206559 0.056498420 0.000300204 16 8 -0.090231015 0.000338453 -0.000253577 17 16 0.243712618 -0.086272813 -0.000066488 ------------------------------------------------------------------- Cartesian Forces: Max 0.243712618 RMS 0.049551272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117106786 RMS 0.023135776 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01683 0.01710 0.01906 0.02085 0.02131 Eigenvalues --- 0.02133 0.02187 0.02223 0.02238 0.03222 Eigenvalues --- 0.03313 0.03679 0.04299 0.04809 0.13346 Eigenvalues --- 0.13406 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16183 0.22000 0.22573 0.24009 Eigenvalues --- 0.24642 0.30115 0.33654 0.33664 0.33804 Eigenvalues --- 0.33820 0.34321 0.34843 0.35098 0.35247 Eigenvalues --- 0.36798 0.39757 0.39776 0.42166 0.43762 Eigenvalues --- 0.46489 0.47672 0.49850 0.62657 1.10253 RFO step: Lambda=-1.31463814D-01 EMin= 1.68340630D-02 Quartic linear search produced a step of 0.11686. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.04701482 RMS(Int)= 0.00423496 Iteration 2 RMS(Cart)= 0.00467640 RMS(Int)= 0.00072385 Iteration 3 RMS(Cart)= 0.00003180 RMS(Int)= 0.00072340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79408 0.02119 0.00446 0.02745 0.02961 2.82369 R2 2.70720 0.00619 0.00768 0.02952 0.03710 2.74430 R3 2.67355 -0.05713 -0.00641 -0.11684 -0.12392 2.54963 R4 2.70725 0.00621 0.00768 0.02953 0.03711 2.74436 R5 2.67323 -0.05706 -0.00642 -0.11670 -0.12378 2.54945 R6 2.58986 -0.01224 -0.00505 -0.03110 -0.03604 2.55382 R7 2.06388 -0.00117 -0.00099 -0.00462 -0.00562 2.05826 R8 2.73394 0.00533 0.00840 0.03082 0.03943 2.77337 R9 2.06752 -0.00064 -0.00091 -0.00347 -0.00438 2.06314 R10 2.58990 -0.01225 -0.00505 -0.03111 -0.03604 2.55387 R11 2.06752 -0.00064 -0.00091 -0.00347 -0.00437 2.06315 R12 2.06389 -0.00117 -0.00099 -0.00462 -0.00561 2.05828 R13 2.10668 -0.01153 0.00401 -0.00945 -0.00544 2.10124 R14 3.08780 0.05837 0.03363 0.14701 0.18206 3.26985 R15 2.10648 -0.01149 0.00400 -0.00941 -0.00541 2.10107 R16 3.08867 0.05831 0.03362 0.14703 0.18206 3.27073 R17 3.05519 -0.04741 -0.00784 -0.09497 -0.10281 2.95238 R18 3.05584 -0.04758 -0.00779 -0.09509 -0.10288 2.95296 A1 2.08827 -0.00550 -0.00094 -0.00832 -0.00872 2.07955 A2 1.88353 0.01499 0.00084 0.01569 0.01429 1.89783 A3 2.31138 -0.00949 0.00010 -0.00736 -0.00557 2.30581 A4 2.08831 -0.00551 -0.00095 -0.00835 -0.00875 2.07956 A5 1.88352 0.01498 0.00084 0.01565 0.01426 1.89778 A6 2.31135 -0.00948 0.00011 -0.00731 -0.00551 2.30585 A7 2.06699 0.00344 -0.00010 0.00390 0.00337 2.07036 A8 2.11231 -0.00542 -0.00030 -0.01325 -0.01333 2.09898 A9 2.10388 0.00198 0.00040 0.00935 0.00996 2.11384 A10 2.12789 0.00206 0.00105 0.00444 0.00537 2.13326 A11 2.07143 0.00299 -0.00057 0.00919 0.00867 2.08011 A12 2.08386 -0.00504 -0.00047 -0.01362 -0.01404 2.06982 A13 2.12790 0.00206 0.00104 0.00444 0.00537 2.13327 A14 2.08388 -0.00505 -0.00047 -0.01364 -0.01406 2.06983 A15 2.07140 0.00298 -0.00057 0.00920 0.00868 2.08008 A16 2.06700 0.00344 -0.00010 0.00389 0.00336 2.07036 A17 2.11236 -0.00542 -0.00030 -0.01326 -0.01334 2.09902 A18 2.10382 0.00198 0.00040 0.00937 0.00998 2.11381 A19 2.04311 0.01533 -0.01048 0.00664 -0.00421 2.03891 A20 2.02698 -0.00996 0.01095 0.02534 0.03701 2.06400 A21 2.21308 -0.00536 -0.00047 -0.03198 -0.03281 2.18027 A22 2.04365 0.01530 -0.01047 0.00662 -0.00421 2.03944 A23 2.02686 -0.00997 0.01095 0.02529 0.03696 2.06382 A24 2.21267 -0.00533 -0.00048 -0.03190 -0.03275 2.17992 A25 1.60388 -0.01004 -0.02358 -0.08197 -0.10252 1.50136 A26 1.66097 -0.05357 0.02012 -0.09209 -0.07348 1.58749 A27 1.66005 -0.05350 0.02001 -0.09206 -0.07356 1.58649 A28 1.35828 0.11711 -0.01656 0.26613 0.24957 1.60785 A29 3.01925 0.06353 0.00357 0.17403 0.17609 3.19534 A30 3.01834 0.06361 0.00346 0.17406 0.17601 3.19434 A31 3.14364 0.00008 0.00003 0.00070 0.00065 3.14430 A32 3.14375 0.00008 0.00004 0.00070 0.00065 3.14440 D1 -0.00035 0.00002 -0.00001 0.00008 0.00007 -0.00028 D2 3.14122 0.00001 -0.00002 0.00003 0.00001 3.14123 D3 3.14116 0.00001 -0.00002 0.00003 0.00001 3.14118 D4 -0.00045 0.00000 -0.00003 -0.00002 -0.00005 -0.00050 D5 0.00029 -0.00001 0.00001 -0.00006 -0.00006 0.00023 D6 -3.14141 0.00000 0.00000 -0.00003 -0.00003 -3.14144 D7 -3.14120 -0.00001 0.00002 0.00000 0.00002 -3.14119 D8 0.00029 0.00000 0.00001 0.00003 0.00004 0.00033 D9 -3.13744 0.00001 -0.00004 -0.00002 -0.00004 -3.13748 D10 0.00034 -0.00002 0.00002 0.00000 0.00003 0.00037 D11 0.00406 0.00000 -0.00005 -0.00007 -0.00011 0.00395 D12 -3.14134 -0.00002 0.00001 -0.00006 -0.00005 -3.14139 D13 0.00021 -0.00001 0.00001 -0.00006 -0.00005 0.00016 D14 -3.14145 0.00000 0.00000 -0.00003 -0.00003 -3.14148 D15 -3.14135 0.00000 0.00002 0.00001 0.00003 -3.14132 D16 0.00017 0.00000 0.00001 0.00004 0.00005 0.00022 D17 -3.13722 0.00001 -0.00004 -0.00002 -0.00005 -3.13728 D18 0.00042 -0.00001 0.00003 0.00002 0.00005 0.00047 D19 0.00434 0.00000 -0.00006 -0.00009 -0.00013 0.00421 D20 -3.14119 -0.00002 0.00002 -0.00004 -0.00003 -3.14122 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 3.14153 0.00001 0.00000 0.00003 0.00003 3.14156 D23 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14154 D24 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D25 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00005 D26 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D27 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D28 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00008 D29 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00007 D30 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14158 D31 3.14157 0.00000 0.00000 0.00002 0.00001 3.14159 D32 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D33 -0.00009 0.00001 -0.00001 0.00000 -0.00001 -0.00010 D34 -3.13979 0.00021 0.00003 0.00098 0.00106 -3.13873 D35 3.13726 0.00003 0.00004 0.00014 0.00016 3.13742 D36 -0.00244 0.00023 0.00007 0.00111 0.00122 -0.00122 D37 -0.00021 0.00000 -0.00001 -0.00002 -0.00003 -0.00024 D38 -3.14002 0.00022 0.00002 0.00098 0.00105 -3.13897 D39 3.13700 0.00003 0.00004 0.00015 0.00017 3.13717 D40 -0.00281 0.00024 0.00007 0.00115 0.00125 -0.00156 Item Value Threshold Converged? Maximum Force 0.117107 0.000450 NO RMS Force 0.023136 0.000300 NO Maximum Displacement 0.244554 0.001800 NO RMS Displacement 0.049123 0.001200 NO Predicted change in Energy=-8.050802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452857 -0.707157 0.000132 2 6 0 0.046010 0.701342 -0.000097 3 6 0 -0.913369 1.791584 -0.000267 4 6 0 -2.231609 1.493934 -0.000024 5 6 0 -2.721577 0.110533 0.000410 6 6 0 -1.884544 -0.950500 0.000531 7 6 0 0.606832 -1.542270 -0.000270 8 6 0 1.394999 0.683246 0.000012 9 1 0 -0.569741 2.825141 -0.000540 10 1 0 -2.960796 2.306483 -0.000114 11 1 0 -3.799640 -0.061942 0.000703 12 1 0 -2.268096 -1.969926 0.000847 13 1 0 0.386675 -2.632177 -0.004236 14 1 0 1.910449 1.668375 0.004146 15 8 0 3.590841 -0.153217 0.004052 16 8 0 2.840594 -2.274690 -0.005310 17 16 0 2.193640 -0.852276 -0.000357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494235 0.000000 3 C 2.540823 1.452252 0.000000 4 C 2.829975 2.411586 1.351425 0.000000 5 C 2.411578 2.829946 2.468916 1.467606 0.000000 6 C 1.452221 2.540791 2.908987 2.468949 1.351449 7 C 1.349205 2.312643 3.664095 4.156354 3.716190 8 C 2.312528 1.349110 2.560660 3.716113 4.156223 9 H 3.534231 2.211260 1.089183 2.129300 3.464029 10 H 3.920687 3.408425 2.111179 1.091765 2.208941 11 H 3.408410 3.920666 3.430177 2.208953 1.091772 12 H 2.211262 3.534227 3.998030 3.464052 2.129308 13 H 2.100128 3.350884 4.610835 4.886739 4.145324 14 H 3.350878 2.100311 2.826509 4.145731 4.886978 15 O 4.081465 3.646384 4.906137 6.050953 6.317926 16 O 3.647465 4.082462 5.534153 6.319002 6.052030 17 S 2.650472 2.650669 4.079645 5.008744 5.008628 6 7 8 9 10 6 C 0.000000 7 C 2.560693 0.000000 8 C 3.663949 2.360958 0.000000 9 H 3.998021 4.523118 2.906530 0.000000 10 H 3.430197 5.247940 4.648424 2.446661 0.000000 11 H 2.111191 4.648480 5.247816 4.332147 2.512588 12 H 1.089193 2.906562 4.523006 5.086952 4.332148 13 H 2.826039 1.111928 3.465367 5.540494 5.966234 14 H 4.610910 3.465210 1.111839 2.736690 4.912864 15 O 5.533129 3.291473 2.349768 5.116745 6.998149 16 O 4.907182 2.350777 3.292287 6.135037 7.392110 17 S 4.079366 1.730332 1.730796 4.599964 6.045326 11 12 13 14 15 11 H 0.000000 12 H 2.446636 0.000000 13 H 4.912368 2.736131 0.000000 14 H 5.966500 5.540531 4.562534 0.000000 15 O 7.391045 6.134133 4.051172 2.478289 0.000000 16 O 6.999213 5.117776 2.479822 4.051299 2.250246 17 S 6.045165 4.599590 2.536372 2.536514 1.562330 16 17 16 O 0.000000 17 S 1.562637 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737724 -0.747095 0.000844 2 6 0 -0.737836 0.747139 -0.000717 3 6 0 -2.006210 1.454431 -0.001686 4 6 0 -3.149384 0.733664 -0.000953 5 6 0 -3.149266 -0.733940 0.000789 6 6 0 -2.005969 -1.454554 0.001705 7 6 0 0.540007 -1.180407 0.000998 8 6 0 0.539760 1.180551 -0.000824 9 1 0 -2.027444 2.543406 -0.002932 10 1 0 -4.108050 1.256072 -0.001636 11 1 0 -4.107850 -1.256514 0.001421 12 1 0 -2.027085 -2.543542 0.002989 13 1 0 0.696442 -2.281271 -0.001966 14 1 0 0.696656 2.281260 0.002350 15 8 0 2.888876 1.125369 0.003577 16 8 0 2.890123 -1.124865 -0.003779 17 16 0 1.805317 -0.000136 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8432906 0.6575658 0.5340559 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.4772579989 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000000 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.116893213546 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010886501 -0.006906277 -0.000025457 2 6 0.012757230 -0.001466358 0.000014795 3 6 -0.002978368 -0.002802387 0.000035416 4 6 -0.001690313 -0.001007769 -0.000000231 5 6 -0.000665224 0.001833346 0.000007333 6 6 -0.000565964 0.004055067 -0.000036173 7 6 -0.050073294 -0.027055326 -0.000095556 8 6 -0.021873157 0.052466793 0.000125328 9 1 0.003737774 -0.001065867 -0.000002312 10 1 -0.003541959 -0.002661464 -0.000003368 11 1 -0.001076288 0.004298090 0.000000232 12 1 0.003577491 -0.001518838 0.000001737 13 1 0.015413339 0.007079373 0.000178283 14 1 0.007500599 -0.015166583 -0.000190858 15 8 -0.060820491 -0.011171198 0.000059607 16 8 -0.040429335 0.047080978 -0.000026708 17 16 0.129841458 -0.045991583 -0.000042067 ------------------------------------------------------------------- Cartesian Forces: Max 0.129841458 RMS 0.025871271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059594397 RMS 0.011260746 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.98D-02 DEPred=-8.05D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5829D+00 Trust test= 8.67D-01 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01691 0.01705 0.01915 0.02084 0.02130 Eigenvalues --- 0.02134 0.02185 0.02221 0.02237 0.03037 Eigenvalues --- 0.03369 0.03620 0.04504 0.04665 0.13346 Eigenvalues --- 0.14665 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.19569 0.22000 0.22384 0.23749 Eigenvalues --- 0.24002 0.24639 0.33654 0.33656 0.33804 Eigenvalues --- 0.33808 0.34480 0.34886 0.35098 0.35203 Eigenvalues --- 0.35665 0.39757 0.42211 0.43686 0.46284 Eigenvalues --- 0.47667 0.47746 0.52991 0.65258 1.09594 RFO step: Lambda=-3.84376539D-02 EMin= 1.69131841D-02 Quartic linear search produced a step of 0.59921. Iteration 1 RMS(Cart)= 0.03928178 RMS(Int)= 0.00956083 Iteration 2 RMS(Cart)= 0.00952460 RMS(Int)= 0.00034305 Iteration 3 RMS(Cart)= 0.00004822 RMS(Int)= 0.00034101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82369 0.01258 0.01775 0.03502 0.05178 2.87548 R2 2.74430 0.00010 0.02223 0.00599 0.02821 2.77251 R3 2.54963 -0.00626 -0.07425 0.00619 -0.06840 2.48123 R4 2.74436 0.00010 0.02223 0.00597 0.02820 2.77255 R5 2.54945 -0.00622 -0.07417 0.00630 -0.06820 2.48125 R6 2.55382 0.00284 -0.02159 0.01031 -0.01127 2.54255 R7 2.05826 0.00017 -0.00337 0.00044 -0.00293 2.05533 R8 2.77337 -0.00575 0.02363 -0.01111 0.01254 2.78591 R9 2.06314 0.00038 -0.00263 0.00107 -0.00156 2.06158 R10 2.55387 0.00283 -0.02159 0.01027 -0.01132 2.54255 R11 2.06315 0.00038 -0.00262 0.00106 -0.00156 2.06159 R12 2.05828 0.00016 -0.00336 0.00042 -0.00294 2.05533 R13 2.10124 -0.00999 -0.00326 -0.02754 -0.03080 2.07044 R14 3.26985 0.02325 0.10909 0.06032 0.17005 3.43990 R15 2.10107 -0.00996 -0.00324 -0.02747 -0.03071 2.07036 R16 3.27073 0.02325 0.10909 0.06036 0.17010 3.44083 R17 2.95238 -0.05939 -0.06161 -0.19166 -0.25326 2.69911 R18 2.95296 -0.05959 -0.06165 -0.19223 -0.25387 2.69908 A1 2.07955 -0.00339 -0.00523 -0.01232 -0.01718 2.06237 A2 1.89783 0.00707 0.00856 0.02012 0.02762 1.92544 A3 2.30581 -0.00368 -0.00334 -0.00780 -0.01044 2.29537 A4 2.07956 -0.00339 -0.00524 -0.01232 -0.01720 2.06236 A5 1.89778 0.00706 0.00854 0.02008 0.02756 1.92534 A6 2.30585 -0.00367 -0.00330 -0.00776 -0.01036 2.29549 A7 2.07036 0.00358 0.00202 0.01650 0.01833 2.08870 A8 2.09898 -0.00579 -0.00799 -0.03491 -0.04280 2.05618 A9 2.11384 0.00220 0.00597 0.01841 0.02447 2.13831 A10 2.13326 -0.00020 0.00321 -0.00419 -0.00114 2.13211 A11 2.08011 0.00465 0.00520 0.03234 0.03762 2.11773 A12 2.06982 -0.00445 -0.00841 -0.02815 -0.03648 2.03334 A13 2.13327 -0.00019 0.00322 -0.00418 -0.00113 2.13215 A14 2.06983 -0.00446 -0.00842 -0.02816 -0.03650 2.03333 A15 2.08008 0.00465 0.00520 0.03234 0.03763 2.11771 A16 2.07036 0.00359 0.00201 0.01650 0.01832 2.08869 A17 2.09902 -0.00579 -0.00799 -0.03491 -0.04281 2.05621 A18 2.11381 0.00220 0.00598 0.01841 0.02448 2.13829 A19 2.03891 0.01908 -0.00252 0.10928 0.10660 2.14551 A20 2.06400 -0.00936 0.02218 -0.03132 -0.00882 2.05518 A21 2.18027 -0.00972 -0.01966 -0.07796 -0.09778 2.08250 A22 2.03944 0.01905 -0.00252 0.10911 0.10642 2.14586 A23 2.06382 -0.00937 0.02215 -0.03135 -0.00888 2.05493 A24 2.17992 -0.00968 -0.01962 -0.07775 -0.09754 2.08239 A25 1.50136 0.00459 -0.06143 0.02248 -0.03747 1.46389 A26 1.58749 -0.01511 -0.04403 -0.01285 -0.05761 1.52988 A27 1.58649 -0.01497 -0.04408 -0.01189 -0.05670 1.52979 A28 1.60785 0.02549 0.14954 0.00227 0.15181 1.75967 A29 3.19534 0.01039 0.10551 -0.01058 0.09420 3.28954 A30 3.19434 0.01052 0.10547 -0.00962 0.09511 3.28945 A31 3.14430 0.00014 0.00039 0.00223 0.00244 3.14674 A32 3.14440 0.00013 0.00039 0.00214 0.00234 3.14674 D1 -0.00028 0.00002 0.00004 0.00023 0.00028 0.00000 D2 3.14123 0.00001 0.00000 0.00010 0.00010 3.14133 D3 3.14118 0.00001 0.00001 0.00013 0.00013 3.14130 D4 -0.00050 0.00001 -0.00003 -0.00001 -0.00005 -0.00056 D5 0.00023 -0.00001 -0.00004 -0.00017 -0.00021 0.00002 D6 -3.14144 0.00000 -0.00002 -0.00008 -0.00010 -3.14154 D7 -3.14119 -0.00001 0.00001 -0.00004 -0.00002 -3.14121 D8 0.00033 0.00000 0.00003 0.00006 0.00009 0.00041 D9 -3.13748 0.00001 -0.00003 -0.00003 -0.00004 -3.13753 D10 0.00037 -0.00001 0.00002 -0.00003 0.00000 0.00037 D11 0.00395 0.00001 -0.00007 -0.00016 -0.00023 0.00372 D12 -3.14139 -0.00002 -0.00003 -0.00015 -0.00018 -3.14157 D13 0.00016 -0.00001 -0.00003 -0.00016 -0.00020 -0.00004 D14 -3.14148 0.00000 -0.00002 -0.00007 -0.00010 -3.14158 D15 -3.14132 0.00000 0.00002 0.00000 0.00003 -3.14130 D16 0.00022 0.00000 0.00003 0.00009 0.00013 0.00035 D17 -3.13728 0.00001 -0.00003 -0.00005 -0.00008 -3.13735 D18 0.00047 -0.00001 0.00003 0.00001 0.00005 0.00053 D19 0.00421 0.00001 -0.00008 -0.00021 -0.00029 0.00392 D20 -3.14122 -0.00002 -0.00002 -0.00014 -0.00016 -3.14138 D21 0.00000 0.00000 0.00001 0.00004 0.00005 0.00006 D22 3.14156 0.00001 0.00002 0.00008 0.00010 -3.14153 D23 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D26 3.14147 0.00000 0.00000 0.00002 0.00003 3.14150 D27 3.14158 0.00000 -0.00001 -0.00003 -0.00003 3.14155 D28 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D29 -0.00007 0.00000 0.00002 0.00005 0.00007 0.00000 D30 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D31 3.14159 0.00000 0.00001 0.00005 0.00006 -3.14154 D32 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D33 -0.00010 0.00001 0.00000 0.00003 0.00002 -0.00008 D34 -3.13873 0.00017 0.00063 0.00226 0.00300 -3.13574 D35 3.13742 0.00005 0.00009 0.00048 0.00053 3.13795 D36 -0.00122 0.00021 0.00073 0.00271 0.00351 0.00230 D37 -0.00024 0.00000 -0.00002 -0.00002 -0.00004 -0.00029 D38 -3.13897 0.00018 0.00063 0.00230 0.00303 -3.13594 D39 3.13717 0.00005 0.00010 0.00051 0.00056 3.13773 D40 -0.00156 0.00022 0.00075 0.00282 0.00363 0.00208 Item Value Threshold Converged? Maximum Force 0.059594 0.000450 NO RMS Force 0.011261 0.000300 NO Maximum Displacement 0.206295 0.001800 NO RMS Displacement 0.042369 0.001200 NO Predicted change in Energy=-2.706098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434971 -0.727934 0.000329 2 6 0 0.072978 0.706419 -0.000313 3 6 0 -0.915111 1.790981 -0.000482 4 6 0 -2.227853 1.496067 -0.000115 5 6 0 -2.719955 0.106383 0.000528 6 6 0 -1.885378 -0.948958 0.000744 7 6 0 0.573491 -1.568764 0.000046 8 6 0 1.385865 0.725053 -0.000294 9 1 0 -0.545711 2.813962 -0.000955 10 1 0 -2.985665 2.280843 -0.000290 11 1 0 -3.802769 -0.026602 0.000876 12 1 0 -2.242126 -1.976422 0.001250 13 1 0 0.442021 -2.656473 -0.003333 14 1 0 1.968635 1.652783 0.003195 15 8 0 3.481674 -0.140792 0.007733 16 8 0 2.746550 -2.215747 -0.008904 17 16 0 2.256136 -0.874314 -0.000398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521637 0.000000 3 C 2.564268 1.467173 0.000000 4 C 2.856677 2.432564 1.345461 0.000000 5 C 2.432537 2.856662 2.468873 1.474241 0.000000 6 C 1.467151 2.564260 2.906662 2.468893 1.345460 7 C 1.313008 2.329586 3.674755 4.152194 3.694984 8 C 2.329510 1.313020 2.535881 3.695054 4.152170 9 H 3.543627 2.196478 1.087633 2.136926 3.472510 10 H 3.944461 3.440074 2.127712 1.090941 2.190635 11 H 3.440047 3.944456 3.412063 2.190634 1.090949 12 H 2.196482 3.543634 3.994283 3.472518 2.136913 13 H 2.118582 3.383082 4.649910 4.936783 4.198985 14 H 3.383067 2.118758 2.887058 4.199415 4.937027 15 O 3.960417 3.512413 4.802451 5.939535 6.206558 16 O 3.512229 3.960696 5.427864 6.206636 5.939281 17 S 2.695086 2.695347 4.142537 5.071969 5.071810 6 7 8 9 10 6 C 0.000000 7 C 2.535783 0.000000 8 C 3.674690 2.433423 0.000000 9 H 3.994280 4.523372 2.845088 0.000000 10 H 3.412073 5.242811 4.640124 2.497517 0.000000 11 H 2.127705 4.640034 5.242796 4.321716 2.447848 12 H 1.087636 2.844975 4.523305 5.081890 4.321708 13 H 2.886591 1.095631 3.510779 5.558891 6.010501 14 H 4.649997 3.510670 1.095589 2.769529 4.993952 15 O 5.427562 3.239860 2.267635 4.995045 6.905857 16 O 4.802042 2.267345 3.240346 6.011407 7.285443 17 S 4.142187 1.820318 1.820810 4.631817 6.118128 11 12 13 14 15 11 H 0.000000 12 H 2.497480 0.000000 13 H 4.993443 2.768959 0.000000 14 H 6.010777 5.558924 4.571682 0.000000 15 O 7.285341 6.010946 3.945665 2.346533 0.000000 16 O 6.905507 4.994424 2.346301 3.945988 2.201391 17 S 6.117920 4.631307 2.543052 2.543401 1.428308 16 17 16 O 0.000000 17 S 1.428293 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708267 -0.760695 0.001385 2 6 0 -0.708451 0.760940 -0.001271 3 6 0 -2.001990 1.453291 -0.002527 4 6 0 -3.140896 0.736941 -0.001364 5 6 0 -3.140692 -0.737297 0.001231 6 6 0 -2.001611 -1.453366 0.002546 7 6 0 0.523086 -1.216503 0.001869 8 6 0 0.522851 1.216918 -0.001692 9 1 0 -1.995399 2.540903 -0.004439 10 1 0 -4.117268 1.223612 -0.002312 11 1 0 -4.116942 -1.224232 0.002095 12 1 0 -1.994778 -2.540979 0.004493 13 1 0 0.762382 -2.285680 -0.000063 14 1 0 0.762371 2.286002 0.000413 15 8 0 2.787487 1.100642 0.006789 16 8 0 2.787455 -1.100707 -0.006934 17 16 0 1.877245 -0.000030 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8316382 0.6689725 0.5411329 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.2310151217 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000001 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.958251827191E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018932450 0.025618213 -0.000066530 2 6 -0.030779554 -0.007985139 0.000067658 3 6 0.004893856 -0.006281295 0.000036665 4 6 -0.005088096 -0.005847930 -0.000001400 5 6 -0.000282709 0.007751169 0.000004682 6 6 0.007741587 0.001800451 -0.000037295 7 6 -0.001396226 -0.027538915 0.000171948 8 6 0.016276233 0.022202565 -0.000166153 9 1 0.001360756 0.000167761 0.000000621 10 1 -0.000510785 -0.000489582 -0.000002755 11 1 -0.000087689 0.000702613 0.000001641 12 1 0.000953355 -0.000986050 -0.000001070 13 1 0.007580825 0.004654046 0.000144158 14 1 0.002945429 -0.008386955 -0.000151084 15 8 0.035121069 0.024776583 0.000645214 16 8 0.011741557 -0.041391911 -0.000656340 17 16 -0.031537157 0.011234374 0.000010040 ------------------------------------------------------------------- Cartesian Forces: Max 0.041391911 RMS 0.013116451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042910162 RMS 0.007947857 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.11D-02 DEPred=-2.71D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6612D+00 Trust test= 7.79D-01 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01696 0.01704 0.01914 0.02081 0.02125 Eigenvalues --- 0.02135 0.02179 0.02216 0.02236 0.02901 Eigenvalues --- 0.03157 0.03361 0.04583 0.04595 0.13051 Eigenvalues --- 0.13346 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.19650 0.22000 0.22403 0.24011 Eigenvalues --- 0.24632 0.27090 0.33654 0.33658 0.33803 Eigenvalues --- 0.33805 0.34703 0.35024 0.35098 0.35123 Eigenvalues --- 0.36832 0.39757 0.42213 0.43717 0.46175 Eigenvalues --- 0.47651 0.48708 0.60950 0.67840 1.09636 RFO step: Lambda=-7.38023987D-03 EMin= 1.69610228D-02 Quartic linear search produced a step of -0.21144. Iteration 1 RMS(Cart)= 0.02274334 RMS(Int)= 0.00033209 Iteration 2 RMS(Cart)= 0.00033192 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87548 -0.00792 -0.01095 -0.00641 -0.01738 2.85810 R2 2.77251 -0.00584 -0.00597 -0.00402 -0.01000 2.76252 R3 2.48123 0.02494 0.01446 0.03890 0.05337 2.53459 R4 2.77255 -0.00585 -0.00596 -0.00405 -0.01003 2.76253 R5 2.48125 0.02488 0.01442 0.03880 0.05322 2.53447 R6 2.54255 0.00258 0.00238 0.00388 0.00627 2.54883 R7 2.05533 0.00062 0.00062 0.00093 0.00155 2.05688 R8 2.78591 -0.00803 -0.00265 -0.01156 -0.01419 2.77172 R9 2.06158 0.00000 0.00033 -0.00016 0.00017 2.06175 R10 2.54255 0.00258 0.00239 0.00387 0.00628 2.54883 R11 2.06159 0.00000 0.00033 -0.00016 0.00017 2.06176 R12 2.05533 0.00062 0.00062 0.00093 0.00155 2.05688 R13 2.07044 -0.00553 0.00651 -0.02068 -0.01417 2.05627 R14 3.43990 0.01016 -0.03595 0.03867 0.00271 3.44261 R15 2.07036 -0.00554 0.00649 -0.02067 -0.01418 2.05619 R16 3.44083 0.01007 -0.03597 0.03864 0.00267 3.44350 R17 2.69911 0.04286 0.05355 0.01660 0.07015 2.76926 R18 2.69908 0.04291 0.05368 0.01652 0.07019 2.76928 A1 2.06237 0.00010 0.00363 -0.00455 -0.00095 2.06142 A2 1.92544 0.00131 -0.00584 0.00787 0.00204 1.92749 A3 2.29537 -0.00140 0.00221 -0.00332 -0.00109 2.29428 A4 2.06236 0.00009 0.00364 -0.00455 -0.00095 2.06141 A5 1.92534 0.00133 -0.00583 0.00791 0.00209 1.92743 A6 2.29549 -0.00143 0.00219 -0.00336 -0.00114 2.29435 A7 2.08870 0.00169 -0.00388 0.01037 0.00649 2.09519 A8 2.05618 -0.00210 0.00905 -0.02109 -0.01204 2.04413 A9 2.13831 0.00041 -0.00517 0.01073 0.00555 2.14386 A10 2.13211 -0.00178 0.00024 -0.00581 -0.00553 2.12658 A11 2.11773 0.00162 -0.00795 0.01741 0.00944 2.12717 A12 2.03334 0.00016 0.00771 -0.01160 -0.00390 2.02944 A13 2.13215 -0.00179 0.00024 -0.00582 -0.00554 2.12660 A14 2.03333 0.00016 0.00772 -0.01160 -0.00390 2.02943 A15 2.11771 0.00162 -0.00796 0.01742 0.00944 2.12715 A16 2.08869 0.00169 -0.00387 0.01036 0.00649 2.09517 A17 2.05621 -0.00210 0.00905 -0.02110 -0.01205 2.04416 A18 2.13829 0.00041 -0.00518 0.01074 0.00556 2.14385 A19 2.14551 0.00808 -0.02254 0.07018 0.04765 2.19316 A20 2.05518 -0.00173 0.00187 -0.00900 -0.00715 2.04803 A21 2.08250 -0.00635 0.02067 -0.06118 -0.04050 2.04199 A22 2.14586 0.00805 -0.02250 0.07004 0.04754 2.19340 A23 2.05493 -0.00170 0.00188 -0.00897 -0.00711 2.04783 A24 2.08239 -0.00635 0.02062 -0.06107 -0.04044 2.04195 A25 1.46389 0.00078 0.00792 0.00219 0.01012 1.47401 A26 1.52988 -0.00253 0.01218 -0.02251 -0.01030 1.51957 A27 1.52979 -0.00258 0.01199 -0.02249 -0.01047 1.51931 A28 1.75967 0.00432 -0.03210 0.04288 0.01078 1.77045 A29 3.28954 0.00180 -0.01992 0.02038 0.00048 3.29002 A30 3.28945 0.00175 -0.02011 0.02040 0.00031 3.28976 A31 3.14674 0.00033 -0.00052 0.00699 0.00649 3.15323 A32 3.14674 0.00033 -0.00050 0.00697 0.00650 3.15324 D1 0.00000 0.00003 -0.00006 0.00115 0.00110 0.00110 D2 3.14133 0.00001 -0.00002 0.00019 0.00018 3.14150 D3 3.14130 0.00001 -0.00003 0.00022 0.00020 3.14151 D4 -0.00056 -0.00001 0.00001 -0.00074 -0.00072 -0.00128 D5 0.00002 -0.00002 0.00004 -0.00086 -0.00082 -0.00080 D6 -3.14154 -0.00002 0.00002 -0.00060 -0.00058 3.14106 D7 -3.14121 0.00000 0.00000 0.00030 0.00030 -3.14091 D8 0.00041 0.00001 -0.00002 0.00056 0.00054 0.00095 D9 -3.13753 0.00006 0.00001 0.00192 0.00196 -3.13557 D10 0.00037 0.00001 0.00000 0.00059 0.00059 0.00095 D11 0.00372 0.00004 0.00005 0.00083 0.00090 0.00463 D12 -3.14157 -0.00002 0.00004 -0.00050 -0.00047 3.14115 D13 -0.00004 -0.00002 0.00004 -0.00084 -0.00080 -0.00084 D14 -3.14158 -0.00002 0.00002 -0.00060 -0.00058 3.14103 D15 -3.14130 0.00000 -0.00001 0.00036 0.00035 -3.14094 D16 0.00035 0.00001 -0.00003 0.00061 0.00058 0.00093 D17 -3.13735 0.00006 0.00002 0.00186 0.00190 -3.13545 D18 0.00053 0.00001 -0.00001 0.00059 0.00058 0.00111 D19 0.00392 0.00004 0.00006 0.00073 0.00081 0.00474 D20 -3.14138 -0.00002 0.00003 -0.00054 -0.00051 3.14130 D21 0.00006 0.00000 -0.00001 0.00022 0.00021 0.00026 D22 -3.14153 0.00001 -0.00002 0.00030 0.00028 -3.14125 D23 -3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14156 D24 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D25 -0.00004 0.00001 0.00000 0.00011 0.00011 0.00007 D26 3.14150 0.00000 -0.00001 0.00009 0.00009 3.14159 D27 3.14155 0.00000 0.00001 0.00003 0.00004 3.14159 D28 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D29 0.00000 0.00001 -0.00001 0.00024 0.00022 0.00022 D30 3.14156 0.00000 0.00001 -0.00003 -0.00003 3.14153 D31 -3.14154 0.00001 -0.00001 0.00026 0.00025 -3.14129 D32 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D33 -0.00008 0.00000 0.00000 -0.00024 -0.00024 -0.00032 D34 -3.13574 0.00039 -0.00063 0.00790 0.00724 -3.12850 D35 3.13795 -0.00003 -0.00011 -0.00124 -0.00130 3.13665 D36 0.00230 0.00037 -0.00074 0.00690 0.00617 0.00847 D37 -0.00029 0.00000 0.00001 -0.00024 -0.00023 -0.00051 D38 -3.13594 0.00039 -0.00064 0.00791 0.00724 -3.12870 D39 3.13773 -0.00002 -0.00012 -0.00118 -0.00125 3.13649 D40 0.00208 0.00037 -0.00077 0.00698 0.00622 0.00830 Item Value Threshold Converged? Maximum Force 0.042910 0.000450 NO RMS Force 0.007948 0.000300 NO Maximum Displacement 0.102314 0.001800 NO RMS Displacement 0.022671 0.001200 NO Predicted change in Energy=-5.573264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451001 -0.717416 0.001241 2 6 0 0.053910 0.708254 -0.001243 3 6 0 -0.931606 1.787982 -0.001533 4 6 0 -2.249211 1.499669 -0.000601 5 6 0 -2.738850 0.117081 0.001046 6 6 0 -1.896391 -0.936236 0.001794 7 6 0 0.577373 -1.578458 0.001081 8 6 0 1.394914 0.730064 -0.001333 9 1 0 -0.550569 2.807562 -0.002786 10 1 0 -3.010118 2.281572 -0.001104 11 1 0 -3.822266 -0.011655 0.001707 12 1 0 -2.242000 -1.968364 0.003072 13 1 0 0.496163 -2.663548 -0.002731 14 1 0 2.014977 1.624177 0.002527 15 8 0 3.510980 -0.115532 0.017936 16 8 0 2.753717 -2.253755 -0.019072 17 16 0 2.257788 -0.874910 -0.000383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512440 0.000000 3 C 2.551080 1.461867 0.000000 4 C 2.854651 2.435304 1.348781 0.000000 5 C 2.435290 2.854644 2.461310 1.466731 0.000000 6 C 1.461860 2.551084 2.890015 2.461326 1.348783 7 C 1.341248 2.345863 3.689166 4.179049 3.724539 8 C 2.345763 1.341181 2.555755 3.724505 4.178965 9 H 3.526386 2.184603 1.088454 2.143822 3.468036 10 H 3.942463 3.444357 2.136315 1.091032 2.181424 11 H 3.444347 3.942463 3.405088 2.181424 1.091038 12 H 2.184617 3.526401 3.978353 3.468043 2.143816 13 H 2.164386 3.400683 4.674896 4.986929 4.265820 14 H 3.400604 2.164421 2.951136 4.266007 4.987004 15 O 4.007472 3.553917 4.833251 5.982392 6.254180 16 O 3.554007 4.007839 5.469694 6.254425 5.982437 17 S 2.713363 2.713575 4.154904 5.094278 5.094157 6 7 8 9 10 6 C 0.000000 7 C 2.555770 0.000000 8 C 3.689072 2.449010 0.000000 9 H 3.978352 4.528735 2.846209 0.000000 10 H 3.405097 5.269718 4.670276 2.515164 0.000000 11 H 2.136316 4.670299 5.269641 4.318797 2.432793 12 H 1.088455 2.846207 4.528650 5.066601 4.318794 13 H 2.950922 1.088131 3.510606 5.570341 6.062031 14 H 4.674882 3.510496 1.088087 2.825324 5.067915 15 O 5.469321 3.278183 2.278846 5.004107 6.947747 16 O 4.833197 2.278794 3.278694 6.044460 7.334256 17 S 4.154632 1.821750 1.822222 4.631142 6.141190 11 12 13 14 15 11 H 0.000000 12 H 2.515145 0.000000 13 H 5.067680 2.825040 0.000000 14 H 6.062125 5.570297 4.548782 0.000000 15 O 7.333999 6.044004 3.947396 2.294525 0.000000 16 O 6.947733 5.003911 2.294504 3.947729 2.268660 17 S 6.141031 4.630738 2.510488 2.510857 1.465429 16 17 16 O 0.000000 17 S 1.465438 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724799 -0.756129 0.003223 2 6 0 -0.724942 0.756298 -0.003140 3 6 0 -2.014439 1.444954 -0.005364 4 6 0 -3.160136 0.733210 -0.002755 5 6 0 -3.159984 -0.733511 0.002653 6 6 0 -2.014152 -1.445042 0.005375 7 6 0 0.532071 -1.224342 0.004428 8 6 0 0.531804 1.224653 -0.004267 9 1 0 -1.995740 2.533240 -0.009406 10 1 0 -4.138465 1.216139 -0.004625 11 1 0 -4.138222 -1.216638 0.004426 12 1 0 -1.995266 -2.533325 0.009447 13 1 0 0.817864 -2.274271 0.003346 14 1 0 0.817705 2.274506 -0.003063 15 8 0 2.808770 1.134260 0.015530 16 8 0 2.808992 -1.134186 -0.015660 17 16 0 1.881093 -0.000049 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8039558 0.6604420 0.5345482 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9732754784 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000000 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.908657813871E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011451744 0.000501758 -0.000243620 2 6 0.008544657 -0.007606307 0.000240773 3 6 0.003153072 -0.003253842 0.000031530 4 6 -0.000451730 -0.001798232 -0.000006798 5 6 0.000779091 0.001683577 0.000006481 6 6 0.004502030 0.000543175 -0.000031633 7 6 -0.021042829 0.000319731 0.000689597 8 6 -0.016474070 0.012941484 -0.000683798 9 1 0.000195878 0.000546380 0.000004875 10 1 0.000478929 0.000387160 -0.000000735 11 1 0.000129255 -0.000602288 0.000001356 12 1 -0.000189886 -0.000547215 -0.000005412 13 1 0.001893080 0.003351551 0.000155987 14 1 -0.000636452 -0.003791569 -0.000158672 15 8 0.004104794 -0.002539604 0.000822415 16 8 0.004798141 -0.000615765 -0.000824256 17 16 -0.001235704 0.000480008 0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.021042829 RMS 0.004997974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014270270 RMS 0.002862759 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.96D-03 DEPred=-5.57D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4000D+00 4.8446D-01 Trust test= 8.90D-01 RLast= 1.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01695 0.01704 0.01907 0.02080 0.02124 Eigenvalues --- 0.02134 0.02177 0.02214 0.02236 0.02878 Eigenvalues --- 0.03051 0.03262 0.04526 0.04605 0.10788 Eigenvalues --- 0.13346 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.18701 0.22000 0.22376 0.24023 Eigenvalues --- 0.24634 0.27398 0.33651 0.33654 0.33745 Eigenvalues --- 0.33804 0.34117 0.35036 0.35098 0.35319 Eigenvalues --- 0.39757 0.42168 0.43724 0.45696 0.47074 Eigenvalues --- 0.47646 0.49636 0.62020 0.70773 1.09737 RFO step: Lambda=-1.96788037D-03 EMin= 1.69500204D-02 Quartic linear search produced a step of -0.06033. Iteration 1 RMS(Cart)= 0.01163860 RMS(Int)= 0.00014618 Iteration 2 RMS(Cart)= 0.00015820 RMS(Int)= 0.00006129 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00508 0.00105 -0.01716 -0.01598 2.84212 R2 2.76252 -0.00434 0.00060 -0.00994 -0.00933 2.75318 R3 2.53459 -0.01427 -0.00322 -0.02471 -0.02789 2.50670 R4 2.76253 -0.00434 0.00060 -0.00994 -0.00933 2.75319 R5 2.53447 -0.01423 -0.00321 -0.02463 -0.02780 2.50667 R6 2.54883 -0.00082 -0.00038 -0.00050 -0.00088 2.54794 R7 2.05688 0.00058 -0.00009 0.00189 0.00179 2.05867 R8 2.77172 -0.00208 0.00086 -0.00696 -0.00611 2.76561 R9 2.06175 -0.00006 -0.00001 -0.00025 -0.00026 2.06149 R10 2.54883 -0.00082 -0.00038 -0.00049 -0.00088 2.54795 R11 2.06176 -0.00006 -0.00001 -0.00025 -0.00026 2.06150 R12 2.05688 0.00058 -0.00009 0.00188 0.00179 2.05867 R13 2.05627 -0.00348 0.00086 -0.01560 -0.01475 2.04152 R14 3.44261 0.00507 -0.00016 0.01855 0.01830 3.46091 R15 2.05619 -0.00348 0.00086 -0.01559 -0.01473 2.04145 R16 3.44350 0.00500 -0.00016 0.01849 0.01824 3.46174 R17 2.76926 0.00220 -0.00423 0.01559 0.01136 2.78062 R18 2.76928 0.00221 -0.00424 0.01560 0.01137 2.78064 A1 2.06142 0.00056 0.00006 0.00038 0.00041 2.06183 A2 1.92749 0.00355 -0.00012 0.01317 0.01314 1.94063 A3 2.29428 -0.00410 0.00007 -0.01355 -0.01356 2.28071 A4 2.06141 0.00056 0.00006 0.00038 0.00041 2.06182 A5 1.92743 0.00355 -0.00013 0.01317 0.01315 1.94058 A6 2.29435 -0.00410 0.00007 -0.01356 -0.01357 2.28078 A7 2.09519 0.00025 -0.00039 0.00358 0.00321 2.09840 A8 2.04413 -0.00012 0.00073 -0.00631 -0.00559 2.03854 A9 2.14386 -0.00014 -0.00033 0.00272 0.00238 2.14624 A10 2.12658 -0.00081 0.00033 -0.00397 -0.00363 2.12295 A11 2.12717 -0.00023 -0.00057 0.00236 0.00179 2.12895 A12 2.02944 0.00104 0.00024 0.00161 0.00184 2.03128 A13 2.12660 -0.00081 0.00033 -0.00397 -0.00363 2.12297 A14 2.02943 0.00104 0.00024 0.00161 0.00184 2.03127 A15 2.12715 -0.00023 -0.00057 0.00236 0.00179 2.12894 A16 2.09517 0.00026 -0.00039 0.00358 0.00321 2.09839 A17 2.04416 -0.00012 0.00073 -0.00632 -0.00560 2.03856 A18 2.14385 -0.00013 -0.00034 0.00273 0.00239 2.14624 A19 2.19316 0.00297 -0.00287 0.03591 0.03307 2.22623 A20 2.04803 -0.00258 0.00043 -0.01381 -0.01346 2.03457 A21 2.04199 -0.00039 0.00244 -0.02213 -0.01965 2.02234 A22 2.19340 0.00297 -0.00287 0.03589 0.03305 2.22645 A23 2.04783 -0.00258 0.00043 -0.01382 -0.01348 2.03435 A24 2.04195 -0.00039 0.00244 -0.02209 -0.01961 2.02234 A25 1.47401 -0.00194 -0.00061 0.00129 0.00064 1.47465 A26 1.51957 0.00396 0.00062 0.00444 0.00527 1.52485 A27 1.51931 0.00395 0.00063 0.00436 0.00520 1.52451 A28 1.77045 -0.00596 -0.00065 -0.00958 -0.01023 1.76022 A29 3.29002 -0.00199 -0.00003 -0.00514 -0.00496 3.28507 A30 3.28976 -0.00200 -0.00002 -0.00522 -0.00503 3.28473 A31 3.15323 0.00078 -0.00039 0.01881 0.01843 3.17166 A32 3.15324 0.00078 -0.00039 0.01883 0.01845 3.17169 D1 0.00110 0.00006 -0.00007 0.00254 0.00250 0.00360 D2 3.14150 0.00002 -0.00001 -0.00008 -0.00009 3.14141 D3 3.14151 0.00002 -0.00001 -0.00006 -0.00007 3.14144 D4 -0.00128 -0.00002 0.00004 -0.00267 -0.00265 -0.00393 D5 -0.00080 -0.00005 0.00005 -0.00186 -0.00183 -0.00263 D6 3.14106 -0.00003 0.00004 -0.00163 -0.00160 3.13946 D7 -3.14091 0.00000 -0.00002 0.00136 0.00130 -3.13961 D8 0.00095 0.00001 -0.00003 0.00159 0.00153 0.00248 D9 -3.13557 0.00018 -0.00012 0.00809 0.00804 -3.12753 D10 0.00095 0.00001 -0.00004 0.00215 0.00210 0.00305 D11 0.00463 0.00013 -0.00005 0.00506 0.00507 0.00970 D12 3.14115 -0.00003 0.00003 -0.00089 -0.00087 3.14028 D13 -0.00084 -0.00004 0.00005 -0.00184 -0.00181 -0.00266 D14 3.14103 -0.00003 0.00003 -0.00163 -0.00160 3.13943 D15 -3.14094 0.00000 -0.00002 0.00140 0.00134 -3.13960 D16 0.00093 0.00001 -0.00003 0.00162 0.00156 0.00248 D17 -3.13545 0.00017 -0.00011 0.00805 0.00800 -3.12745 D18 0.00111 0.00001 -0.00003 0.00212 0.00207 0.00317 D19 0.00474 0.00013 -0.00005 0.00499 0.00501 0.00975 D20 3.14130 -0.00003 0.00003 -0.00094 -0.00092 3.14037 D21 0.00026 0.00001 -0.00001 0.00042 0.00040 0.00067 D22 -3.14125 0.00001 -0.00002 0.00045 0.00044 -3.14081 D23 3.14156 -0.00001 0.00000 0.00019 0.00017 -3.14145 D24 0.00005 0.00000 0.00000 0.00022 0.00021 0.00026 D25 0.00007 0.00001 -0.00001 0.00035 0.00035 0.00042 D26 3.14159 0.00001 -0.00001 0.00032 0.00032 -3.14128 D27 3.14159 0.00001 0.00000 0.00032 0.00032 -3.14128 D28 -0.00008 0.00000 0.00000 0.00029 0.00028 0.00020 D29 0.00022 0.00001 -0.00001 0.00044 0.00042 0.00064 D30 3.14153 -0.00001 0.00000 0.00019 0.00018 -3.14148 D31 -3.14129 0.00001 -0.00001 0.00046 0.00046 -3.14084 D32 0.00002 0.00000 0.00000 0.00022 0.00021 0.00023 D33 -0.00032 0.00000 0.00001 -0.00088 -0.00086 -0.00118 D34 -3.12850 0.00088 -0.00044 0.02074 0.02023 -3.10827 D35 3.13665 -0.00014 0.00008 -0.00613 -0.00594 3.13071 D36 0.00847 0.00074 -0.00037 0.01549 0.01515 0.02362 D37 -0.00051 0.00000 0.00001 -0.00084 -0.00081 -0.00133 D38 -3.12870 0.00088 -0.00044 0.02077 0.02027 -3.10844 D39 3.13649 -0.00014 0.00008 -0.00608 -0.00589 3.13060 D40 0.00830 0.00074 -0.00038 0.01553 0.01519 0.02349 Item Value Threshold Converged? Maximum Force 0.014270 0.000450 NO RMS Force 0.002863 0.000300 NO Maximum Displacement 0.053511 0.001800 NO RMS Displacement 0.011672 0.001200 NO Predicted change in Energy=-1.025328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448503 -0.713815 0.004058 2 6 0 0.053581 0.703866 -0.004092 3 6 0 -0.928155 1.780356 -0.005363 4 6 0 -2.246340 1.496931 -0.002435 5 6 0 -2.734901 0.117402 0.002897 6 6 0 -1.888920 -0.932488 0.005607 7 6 0 0.557268 -1.578686 0.004104 8 6 0 1.379479 0.742876 -0.004376 9 1 0 -0.540665 2.798509 -0.009211 10 1 0 -3.005711 2.280133 -0.004009 11 1 0 -3.817941 -0.013303 0.004658 12 1 0 -2.228610 -1.967569 0.009475 13 1 0 0.498130 -2.657369 -0.002953 14 1 0 2.012647 1.618134 0.002692 15 8 0 3.508322 -0.115571 0.046253 16 8 0 2.751736 -2.252039 -0.047325 17 16 0 2.246392 -0.870882 -0.000363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503987 0.000000 3 C 2.539891 1.456927 0.000000 4 C 2.849502 2.432815 1.348314 0.000000 5 C 2.432804 2.849494 2.455568 1.463496 0.000000 6 C 1.456922 2.539894 2.877970 2.455584 1.348318 7 C 1.326491 2.337480 3.672837 4.161692 3.703390 8 C 2.337422 1.326473 2.530127 3.703400 4.161658 9 H 3.513558 2.177311 1.089403 2.145572 3.464557 10 H 3.937398 3.441494 2.136824 1.090895 2.179631 11 H 3.441486 3.937395 3.401201 2.179629 1.090899 12 H 2.177317 3.513566 3.967158 3.464566 2.145572 13 H 2.161844 3.390506 4.661298 4.978989 4.260503 14 H 3.390465 2.161915 2.945285 4.260715 4.979097 15 O 4.002017 3.550950 4.824887 5.976510 6.247718 16 O 3.551099 4.002410 5.459264 6.248004 5.976618 17 S 2.699472 2.699679 4.136041 5.078503 5.078385 6 7 8 9 10 6 C 0.000000 7 C 2.530101 0.000000 8 C 3.672789 2.462874 0.000000 9 H 3.967160 4.512812 2.812936 0.000000 10 H 3.401213 5.252177 4.646832 2.518966 0.000000 11 H 2.136825 4.646814 5.252148 4.318219 2.433031 12 H 1.089402 2.812895 4.512761 5.056185 4.318222 13 H 2.945046 1.080327 3.512612 5.553895 6.054406 14 H 4.661321 3.512518 1.080291 2.812975 5.061838 15 O 5.458867 3.294115 2.295967 4.988911 6.940788 16 O 4.824905 2.296027 3.294608 6.029046 7.327391 17 S 4.135775 1.831432 1.831876 4.607841 6.124826 11 12 13 14 15 11 H 0.000000 12 H 2.518958 0.000000 13 H 5.061582 2.812667 0.000000 14 H 6.054531 5.553879 4.535827 0.000000 15 O 7.327094 6.028568 3.940103 2.290125 0.000000 16 O 6.940842 4.988787 2.290197 3.940430 2.268407 17 S 6.124671 4.607436 2.499592 2.499970 1.471440 16 17 16 O 0.000000 17 S 1.471452 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720177 -0.751869 0.008384 2 6 0 -0.720312 0.752025 -0.008337 3 6 0 -2.005163 1.438877 -0.013685 4 6 0 -3.153041 0.731573 -0.006871 5 6 0 -3.152898 -0.731860 0.006801 6 6 0 -2.004892 -1.438963 0.013686 7 6 0 0.516666 -1.231233 0.011318 8 6 0 0.516453 1.231538 -0.011197 9 1 0 -1.979902 2.527941 -0.023736 10 1 0 -4.130354 1.216227 -0.011330 11 1 0 -4.130125 -1.216700 0.011203 12 1 0 -1.979444 -2.528021 0.023764 13 1 0 0.821123 -2.267771 0.010206 14 1 0 0.821005 2.268011 -0.009998 15 8 0 2.809750 1.133534 0.040280 16 8 0 2.810026 -1.133439 -0.040380 17 16 0 1.872479 -0.000061 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8092420 0.6635277 0.5368230 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.3212793666 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.898129204578E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001545686 0.005007678 -0.000693061 2 6 -0.004338536 -0.002919360 0.000694305 3 6 0.000088435 0.001494731 0.000055576 4 6 -0.000566814 0.000386748 -0.000012327 5 6 -0.000683416 0.000055389 0.000012197 6 6 -0.000872337 -0.001214098 -0.000054797 7 6 -0.000045161 -0.006281913 0.001870763 8 6 0.003920203 0.004862716 -0.001871005 9 1 -0.000423484 0.000660848 0.000003987 10 1 0.000477437 0.000563052 -0.000003896 11 1 0.000016897 -0.000738267 0.000004218 12 1 -0.000744797 -0.000247088 -0.000004504 13 1 0.000230521 -0.000535968 0.000300934 14 1 0.000516359 0.000269734 -0.000302228 15 8 -0.002327280 -0.003689389 0.001914586 16 8 0.000504589 0.004330792 -0.001912276 17 16 0.005793070 -0.002005606 -0.000002472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281913 RMS 0.002136535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005402689 RMS 0.001406902 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.05D-03 DEPred=-1.03D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0030D-01 Trust test= 1.03D+00 RLast= 1.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.01701 0.01869 0.02080 0.02124 Eigenvalues --- 0.02133 0.02176 0.02214 0.02237 0.02596 Eigenvalues --- 0.02857 0.03210 0.03603 0.04608 0.11301 Eigenvalues --- 0.13343 0.15707 0.15999 0.16000 0.16000 Eigenvalues --- 0.16007 0.18436 0.22000 0.22401 0.24035 Eigenvalues --- 0.24637 0.27146 0.33648 0.33654 0.33723 Eigenvalues --- 0.33804 0.35002 0.35063 0.35098 0.35753 Eigenvalues --- 0.39757 0.42136 0.43744 0.46343 0.46934 Eigenvalues --- 0.47644 0.53295 0.66506 0.82115 1.09759 RFO step: Lambda=-1.06998644D-03 EMin= 1.69179147D-02 Quartic linear search produced a step of 0.03491. Iteration 1 RMS(Cart)= 0.02851596 RMS(Int)= 0.00109957 Iteration 2 RMS(Cart)= 0.00114218 RMS(Int)= 0.00042042 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00042042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00041 -0.00056 -0.00839 -0.00834 2.83379 R2 2.75318 0.00194 -0.00033 -0.00084 -0.00117 2.75202 R3 2.50670 0.00540 -0.00097 0.00145 0.00070 2.50741 R4 2.75319 0.00195 -0.00033 -0.00085 -0.00117 2.75202 R5 2.50667 0.00539 -0.00097 0.00144 0.00070 2.50737 R6 2.54794 0.00059 -0.00003 0.00042 0.00039 2.54833 R7 2.05867 0.00047 0.00006 0.00244 0.00250 2.06118 R8 2.76561 0.00135 -0.00021 -0.00095 -0.00117 2.76443 R9 2.06149 0.00007 -0.00001 -0.00005 -0.00006 2.06143 R10 2.54795 0.00059 -0.00003 0.00042 0.00039 2.54834 R11 2.06150 0.00007 -0.00001 -0.00006 -0.00007 2.06144 R12 2.05867 0.00047 0.00006 0.00244 0.00250 2.06117 R13 2.04152 0.00052 -0.00051 -0.00931 -0.00982 2.03170 R14 3.46091 0.00371 0.00064 0.02233 0.02256 3.48347 R15 2.04145 0.00052 -0.00051 -0.00930 -0.00982 2.03164 R16 3.46174 0.00366 0.00064 0.02226 0.02249 3.48423 R17 2.78062 -0.00383 0.00040 -0.00047 -0.00007 2.78055 R18 2.78064 -0.00383 0.00040 -0.00047 -0.00008 2.78057 A1 2.06183 0.00004 0.00001 -0.00011 -0.00019 2.06164 A2 1.94063 0.00065 0.00046 0.01092 0.01162 1.95226 A3 2.28071 -0.00069 -0.00047 -0.01085 -0.01150 2.26921 A4 2.06182 0.00004 0.00001 -0.00010 -0.00019 2.06163 A5 1.94058 0.00066 0.00046 0.01093 0.01164 1.95222 A6 2.28078 -0.00070 -0.00047 -0.01087 -0.01152 2.26926 A7 2.09840 -0.00016 0.00011 0.00220 0.00236 2.10076 A8 2.03854 0.00073 -0.00020 -0.00107 -0.00129 2.03725 A9 2.14624 -0.00057 0.00008 -0.00113 -0.00107 2.14517 A10 2.12295 0.00011 -0.00013 -0.00211 -0.00219 2.12076 A11 2.12895 -0.00081 0.00006 -0.00211 -0.00207 2.12688 A12 2.03128 0.00070 0.00006 0.00422 0.00427 2.03554 A13 2.12297 0.00011 -0.00013 -0.00211 -0.00219 2.12078 A14 2.03127 0.00070 0.00006 0.00422 0.00427 2.03554 A15 2.12894 -0.00081 0.00006 -0.00211 -0.00207 2.12687 A16 2.09839 -0.00016 0.00011 0.00220 0.00236 2.10075 A17 2.03856 0.00073 -0.00020 -0.00108 -0.00130 2.03726 A18 2.14624 -0.00057 0.00008 -0.00112 -0.00106 2.14518 A19 2.22623 0.00082 0.00115 0.03087 0.03228 2.25851 A20 2.03457 -0.00113 -0.00047 -0.01365 -0.01483 2.01974 A21 2.02234 0.00031 -0.00069 -0.01741 -0.01782 2.00453 A22 2.22645 0.00081 0.00115 0.03083 0.03224 2.25870 A23 2.03435 -0.00112 -0.00047 -0.01363 -0.01481 2.01954 A24 2.02234 0.00030 -0.00068 -0.01739 -0.01780 2.00454 A25 1.47465 0.00094 0.00002 0.00538 0.00630 1.48095 A26 1.52485 0.00095 0.00018 -0.00004 0.00186 1.52670 A27 1.52451 0.00096 0.00018 -0.00001 0.00189 1.52640 A28 1.76022 -0.00272 -0.00036 -0.00113 -0.00148 1.75874 A29 3.28507 -0.00177 -0.00017 -0.00117 0.00038 3.28544 A30 3.28473 -0.00176 -0.00018 -0.00114 0.00041 3.28514 A31 3.17166 0.00200 0.00064 0.06107 0.06162 3.23328 A32 3.17169 0.00200 0.00064 0.06101 0.06156 3.23326 D1 0.00360 0.00015 0.00009 0.00775 0.00792 0.01152 D2 3.14141 0.00006 0.00000 -0.00039 -0.00038 3.14104 D3 3.14144 0.00006 0.00000 -0.00037 -0.00036 3.14108 D4 -0.00393 -0.00002 -0.00009 -0.00851 -0.00866 -0.01259 D5 -0.00263 -0.00010 -0.00006 -0.00564 -0.00577 -0.00840 D6 3.13946 -0.00007 -0.00006 -0.00486 -0.00493 3.13453 D7 -3.13961 0.00000 0.00005 0.00428 0.00420 -3.13541 D8 0.00248 0.00003 0.00005 0.00506 0.00504 0.00752 D9 -3.12753 0.00045 0.00028 0.02804 0.02855 -3.09898 D10 0.00305 0.00002 0.00007 0.00671 0.00673 0.00978 D11 0.00970 0.00036 0.00018 0.01864 0.01906 0.02876 D12 3.14028 -0.00008 -0.00003 -0.00269 -0.00276 3.13752 D13 -0.00266 -0.00010 -0.00006 -0.00563 -0.00575 -0.00841 D14 3.13943 -0.00007 -0.00006 -0.00485 -0.00491 3.13452 D15 -3.13960 0.00000 0.00005 0.00432 0.00424 -3.13536 D16 0.00248 0.00003 0.00005 0.00510 0.00508 0.00756 D17 -3.12745 0.00045 0.00028 0.02802 0.02852 -3.09892 D18 0.00317 0.00002 0.00007 0.00667 0.00669 0.00987 D19 0.00975 0.00036 0.00018 0.01859 0.01901 0.02876 D20 3.14037 -0.00008 -0.00003 -0.00275 -0.00282 3.13755 D21 0.00067 0.00001 0.00001 0.00121 0.00122 0.00189 D22 -3.14081 0.00003 0.00002 0.00140 0.00144 -3.13937 D23 -3.14145 -0.00002 0.00001 0.00038 0.00033 -3.14112 D24 0.00026 -0.00001 0.00001 0.00057 0.00055 0.00081 D25 0.00042 0.00003 0.00001 0.00116 0.00121 0.00163 D26 -3.14128 0.00002 0.00001 0.00098 0.00100 -3.14028 D27 -3.14128 0.00002 0.00001 0.00098 0.00100 -3.14028 D28 0.00020 0.00000 0.00001 0.00080 0.00079 0.00099 D29 0.00064 0.00001 0.00001 0.00123 0.00124 0.00188 D30 -3.14148 -0.00002 0.00001 0.00039 0.00034 -3.14114 D31 -3.14084 0.00003 0.00002 0.00142 0.00146 -3.13938 D32 0.00023 -0.00001 0.00001 0.00059 0.00057 0.00080 D33 -0.00118 0.00000 -0.00003 -0.00270 -0.00268 -0.00386 D34 -3.10827 0.00223 0.00071 0.06714 0.06752 -3.04075 D35 3.13071 -0.00038 -0.00021 -0.02118 -0.02093 3.10978 D36 0.02362 0.00185 0.00053 0.04865 0.04926 0.07289 D37 -0.00133 0.00000 -0.00003 -0.00266 -0.00264 -0.00396 D38 -3.10844 0.00223 0.00071 0.06725 0.06763 -3.04080 D39 3.13060 -0.00038 -0.00021 -0.02115 -0.02090 3.10970 D40 0.02349 0.00185 0.00053 0.04876 0.04937 0.07286 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.177158 0.001800 NO RMS Displacement 0.028511 0.001200 NO Predicted change in Energy=-5.504133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448951 -0.711214 0.013432 2 6 0 0.051592 0.702101 -0.013516 3 6 0 -0.929900 1.777966 -0.018299 4 6 0 -2.248884 1.497454 -0.008651 5 6 0 -2.737213 0.118606 0.009145 6 6 0 -1.888788 -0.929535 0.018524 7 6 0 0.546936 -1.588011 0.014437 8 6 0 1.377312 0.756606 -0.014762 9 1 0 -0.540809 2.796854 -0.031157 10 1 0 -3.004887 2.283844 -0.013998 11 1 0 -3.819641 -0.016682 0.014723 12 1 0 -2.227699 -1.966191 0.031388 13 1 0 0.510357 -2.662348 -0.004613 14 1 0 2.025240 1.614312 0.004267 15 8 0 3.504653 -0.123271 0.140001 16 8 0 2.753712 -2.243712 -0.140939 17 16 0 2.244781 -0.870293 -0.000364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499576 0.000000 3 C 2.535416 1.456309 0.000000 4 C 2.849292 2.434092 1.348518 0.000000 5 C 2.434083 2.849282 2.453693 1.462875 0.000000 6 C 1.456304 2.535417 2.872523 2.453709 1.348522 7 C 1.326863 2.343237 3.675856 4.163801 3.701108 8 C 2.343187 1.326841 2.523176 3.701107 4.163764 9 H 3.509554 2.176980 1.090729 2.146268 3.463932 10 H 3.937504 3.441508 2.135768 1.090861 2.181844 11 H 3.441501 3.937498 3.401832 2.181842 1.090865 12 H 2.176978 3.509553 3.963012 3.463942 2.146270 13 H 2.174286 3.395594 4.668074 4.991731 4.275582 14 H 3.395552 2.174335 2.959753 4.275741 4.991804 15 O 3.999085 3.553651 4.827527 5.979301 6.247921 16 O 3.553791 3.999437 5.455083 6.248183 5.979408 17 S 2.698460 2.698642 4.134270 5.079303 5.079200 6 7 8 9 10 6 C 0.000000 7 C 2.523164 0.000000 8 C 3.675812 2.487490 0.000000 9 H 3.963016 4.517998 2.800369 0.000000 10 H 3.401844 5.254285 4.640703 2.516974 0.000000 11 H 2.135769 4.640697 5.254252 4.320744 2.440711 12 H 1.090725 2.800340 4.517948 5.053326 4.320750 13 H 2.959573 1.075128 3.527174 5.559545 6.068101 14 H 4.668081 3.527089 1.075096 2.825644 5.074523 15 O 5.454726 3.302926 2.307318 4.992213 6.942048 16 O 4.827556 2.307368 3.303378 6.022725 7.326414 17 S 4.134037 1.843371 1.843775 4.605260 6.124359 11 12 13 14 15 11 H 0.000000 12 H 2.516971 0.000000 13 H 5.074328 2.825400 0.000000 14 H 6.068186 5.559516 4.537043 0.000000 15 O 7.326141 6.022293 3.928566 2.286106 0.000000 16 O 6.942108 4.992111 2.286150 3.928881 2.266960 17 S 6.124222 4.604897 2.493933 2.494289 1.471401 16 17 16 O 0.000000 17 S 1.471412 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719706 -0.749294 0.025325 2 6 0 -0.719827 0.749426 -0.025332 3 6 0 -2.004236 1.435632 -0.041125 4 6 0 -3.153844 0.731023 -0.020470 5 6 0 -3.153718 -0.731280 0.020458 6 6 0 -2.003997 -1.435713 0.041120 7 6 0 0.511799 -1.243136 0.034290 8 6 0 0.511598 1.243410 -0.034243 9 1 0 -1.977705 2.525623 -0.071222 10 1 0 -4.129045 1.219681 -0.033665 11 1 0 -4.128841 -1.220101 0.033651 12 1 0 -1.977294 -2.525695 0.071230 13 1 0 0.836066 -2.268193 0.031491 14 1 0 0.835926 2.268414 -0.031386 15 8 0 2.810623 1.126869 0.122660 16 8 0 2.810879 -1.126778 -0.122668 17 16 0 1.872529 -0.000054 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8028514 0.6630057 0.5368452 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2125080924 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.882386782740E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483164 0.000870252 -0.002143011 2 6 -0.001694249 0.000256500 0.002145362 3 6 -0.000637100 0.002777021 0.000134972 4 6 -0.000275392 0.000690477 -0.000042291 5 6 -0.000647858 -0.000364405 0.000042242 6 6 -0.002241104 -0.001754100 -0.000134079 7 6 0.005882854 0.000055905 0.005514844 8 6 0.004541488 -0.003786321 -0.005521351 9 1 -0.000656804 0.000117147 0.000014357 10 1 0.000283470 0.000308103 -0.000008860 11 1 0.000026179 -0.000418093 0.000008881 12 1 -0.000585055 0.000321465 -0.000014636 13 1 -0.001711071 -0.002169385 0.000849904 14 1 0.000038176 0.002759934 -0.000849935 15 8 -0.004008360 -0.003210815 0.005669159 16 8 -0.001102021 0.005016512 -0.005669713 17 16 0.004270011 -0.001470198 0.000004155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005882854 RMS 0.002498222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006583120 RMS 0.001967970 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.57D-03 DEPred=-5.50D-04 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2299D-01 Trust test= 2.86D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06469 0.01689 0.01719 0.01930 0.02081 Eigenvalues --- 0.02125 0.02134 0.02176 0.02214 0.02237 Eigenvalues --- 0.02828 0.03169 0.03179 0.04613 0.05402 Eigenvalues --- 0.13317 0.13639 0.15770 0.15992 0.16000 Eigenvalues --- 0.16000 0.16022 0.20630 0.22000 0.22395 Eigenvalues --- 0.24048 0.24637 0.27998 0.33654 0.33655 Eigenvalues --- 0.33753 0.33804 0.35051 0.35098 0.35103 Eigenvalues --- 0.38094 0.39757 0.42121 0.43756 0.46349 Eigenvalues --- 0.47387 0.47643 0.57629 0.67669 1.09868 RFO step: Lambda=-6.86184928D-02 EMin=-6.46859267D-02 I= 1 Eig= -6.47D-02 Dot1= -9.82D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.82D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.65D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08816134 RMS(Int)= 0.01487771 Iteration 2 RMS(Cart)= 0.02017544 RMS(Int)= 0.00570500 Iteration 3 RMS(Cart)= 0.00074352 RMS(Int)= 0.00568045 Iteration 4 RMS(Cart)= 0.00001154 RMS(Int)= 0.00568045 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00568045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83379 0.00154 0.00000 0.01318 0.02082 2.85461 R2 2.75202 0.00297 0.00000 0.02028 0.02028 2.77230 R3 2.50741 0.00398 0.00000 0.04403 0.04692 2.55433 R4 2.75202 0.00298 0.00000 0.02029 0.02029 2.77232 R5 2.50737 0.00398 0.00000 0.04394 0.04684 2.55421 R6 2.54833 0.00063 0.00000 0.00526 0.00525 2.55358 R7 2.06118 -0.00013 0.00000 0.00015 0.00015 2.06133 R8 2.76443 0.00163 0.00000 0.00937 0.00936 2.77379 R9 2.06143 0.00003 0.00000 0.00026 0.00026 2.06169 R10 2.54834 0.00063 0.00000 0.00524 0.00524 2.55358 R11 2.06144 0.00003 0.00000 0.00026 0.00026 2.06169 R12 2.06117 -0.00012 0.00000 0.00016 0.00016 2.06133 R13 2.03170 0.00221 0.00000 0.01484 0.01484 2.04654 R14 3.48347 -0.00005 0.00000 0.01039 0.00514 3.48861 R15 2.03164 0.00221 0.00000 0.01483 0.01483 2.04647 R16 3.48423 -0.00009 0.00000 0.01019 0.00495 3.48918 R17 2.78055 -0.00452 0.00000 -0.02934 -0.02934 2.75121 R18 2.78057 -0.00452 0.00000 -0.02934 -0.02934 2.75123 A1 2.06164 -0.00003 0.00000 -0.00028 -0.00142 2.06022 A2 1.95226 -0.00061 0.00000 0.00090 0.00397 1.95623 A3 2.26921 0.00064 0.00000 -0.00080 -0.00281 2.26640 A4 2.06163 -0.00003 0.00000 -0.00028 -0.00142 2.06021 A5 1.95222 -0.00061 0.00000 0.00093 0.00399 1.95621 A6 2.26926 0.00063 0.00000 -0.00083 -0.00284 2.26642 A7 2.10076 -0.00042 0.00000 -0.00357 -0.00303 2.09773 A8 2.03725 0.00088 0.00000 0.01316 0.01289 2.05014 A9 2.14517 -0.00047 0.00000 -0.00960 -0.00987 2.13530 A10 2.12076 0.00044 0.00000 0.00376 0.00428 2.12504 A11 2.12688 -0.00065 0.00000 -0.01034 -0.01060 2.11628 A12 2.03554 0.00021 0.00000 0.00659 0.00632 2.04187 A13 2.12078 0.00044 0.00000 0.00376 0.00428 2.12506 A14 2.03554 0.00021 0.00000 0.00659 0.00633 2.04186 A15 2.12687 -0.00065 0.00000 -0.01035 -0.01061 2.11626 A16 2.10075 -0.00042 0.00000 -0.00356 -0.00302 2.09773 A17 2.03726 0.00089 0.00000 0.01317 0.01289 2.05015 A18 2.14518 -0.00047 0.00000 -0.00961 -0.00988 2.13529 A19 2.25851 -0.00187 0.00000 -0.01350 -0.00933 2.24917 A20 2.01974 0.00026 0.00000 -0.00808 -0.01733 2.00240 A21 2.00453 0.00158 0.00000 0.02002 0.02370 2.02823 A22 2.25870 -0.00188 0.00000 -0.01350 -0.00933 2.24937 A23 2.01954 0.00027 0.00000 -0.00800 -0.01725 2.00229 A24 2.00454 0.00157 0.00000 0.01994 0.02361 2.02815 A25 1.48095 0.00068 0.00000 0.01416 0.02652 1.50747 A26 1.52670 0.00070 0.00000 0.01253 0.03544 1.56215 A27 1.52640 0.00071 0.00000 0.01271 0.03562 1.56202 A28 1.75874 -0.00088 0.00000 0.00883 0.00952 1.76827 A29 3.28544 -0.00018 0.00000 0.02136 0.04497 3.33041 A30 3.28514 -0.00017 0.00000 0.02155 0.04515 3.33029 A31 3.23328 0.00583 0.00000 0.22984 0.22590 3.45918 A32 3.23326 0.00584 0.00000 0.22993 0.22596 3.45921 D1 0.01152 0.00040 0.00000 0.02041 0.01982 0.03134 D2 3.14104 0.00018 0.00000 0.00637 0.00638 -3.13577 D3 3.14108 0.00018 0.00000 0.00635 0.00636 -3.13575 D4 -0.01259 -0.00003 0.00000 -0.00769 -0.00708 -0.01967 D5 -0.00840 -0.00028 0.00000 -0.01453 -0.01411 -0.02250 D6 3.13453 -0.00019 0.00000 -0.01034 -0.00993 3.12460 D7 -3.13541 -0.00001 0.00000 0.00249 0.00209 -3.13332 D8 0.00752 0.00009 0.00000 0.00669 0.00626 0.01378 D9 -3.09898 0.00127 0.00000 0.06750 0.06519 -3.03379 D10 0.00978 0.00004 0.00000 0.00604 0.00547 0.01525 D11 0.02876 0.00102 0.00000 0.05132 0.04973 0.07849 D12 3.13752 -0.00022 0.00000 -0.01014 -0.00999 3.12753 D13 -0.00841 -0.00028 0.00000 -0.01452 -0.01409 -0.02250 D14 3.13452 -0.00019 0.00000 -0.01032 -0.00991 3.12460 D15 -3.13536 -0.00001 0.00000 0.00248 0.00207 -3.13329 D16 0.00756 0.00009 0.00000 0.00668 0.00625 0.01381 D17 -3.09892 0.00127 0.00000 0.06746 0.06515 -3.03377 D18 0.00987 0.00003 0.00000 0.00595 0.00536 0.01523 D19 0.02876 0.00102 0.00000 0.05131 0.04972 0.07848 D20 3.13755 -0.00022 0.00000 -0.01021 -0.01006 3.12749 D21 0.00189 0.00004 0.00000 0.00230 0.00222 0.00410 D22 -3.13937 0.00008 0.00000 0.00409 0.00399 -3.13539 D23 -3.14112 -0.00006 0.00000 -0.00216 -0.00215 3.13991 D24 0.00081 -0.00002 0.00000 -0.00036 -0.00039 0.00042 D25 0.00163 0.00009 0.00000 0.00430 0.00422 0.00586 D26 -3.14028 0.00005 0.00000 0.00260 0.00253 -3.13775 D27 -3.14028 0.00005 0.00000 0.00259 0.00252 -3.13775 D28 0.00099 0.00001 0.00000 0.00090 0.00083 0.00183 D29 0.00188 0.00004 0.00000 0.00231 0.00223 0.00411 D30 -3.14114 -0.00006 0.00000 -0.00214 -0.00213 3.13992 D31 -3.13938 0.00008 0.00000 0.00409 0.00399 -3.13539 D32 0.00080 -0.00002 0.00000 -0.00035 -0.00038 0.00042 D33 -0.00386 -0.00001 0.00000 -0.00241 -0.00215 -0.00601 D34 -3.04075 0.00658 0.00000 0.26000 0.25381 -2.78694 D35 3.10978 -0.00113 0.00000 -0.05530 -0.05449 3.05529 D36 0.07289 0.00546 0.00000 0.20711 0.20148 0.27436 D37 -0.00396 -0.00001 0.00000 -0.00229 -0.00202 -0.00599 D38 -3.04080 0.00658 0.00000 0.26011 0.25390 -2.78690 D39 3.10970 -0.00113 0.00000 -0.05523 -0.05440 3.05530 D40 0.07286 0.00546 0.00000 0.20717 0.20152 0.27439 Item Value Threshold Converged? Maximum Force 0.006583 0.000450 NO RMS Force 0.001968 0.000300 NO Maximum Displacement 0.621376 0.001800 NO RMS Displacement 0.102186 0.001200 NO Predicted change in Energy=-2.094382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447516 -0.716559 0.040498 2 6 0 0.056067 0.705314 -0.040598 3 6 0 -0.934036 1.787742 -0.057200 4 6 0 -2.254332 1.501530 -0.027139 5 6 0 -2.744013 0.118877 0.027662 6 6 0 -1.898171 -0.934528 0.057428 7 6 0 0.563460 -1.613656 0.055333 8 6 0 1.406242 0.766097 -0.055723 9 1 0 -0.559626 2.811409 -0.099507 10 1 0 -3.005532 2.292522 -0.044615 11 1 0 -3.825605 -0.023001 0.045380 12 1 0 -2.251518 -1.965656 0.099724 13 1 0 0.513307 -2.694798 0.017037 14 1 0 2.047910 1.637633 -0.017497 15 8 0 3.465467 -0.216774 0.468819 16 8 0 2.781990 -2.146281 -0.469656 17 16 0 2.253715 -0.873384 -0.000328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510594 0.000000 3 C 2.552993 1.467048 0.000000 4 C 2.861656 2.443784 1.351296 0.000000 5 C 2.443771 2.861645 2.463397 1.467828 0.000000 6 C 1.467037 2.552986 2.890233 2.463408 1.351294 7 C 1.351694 2.375768 3.718154 4.201326 3.733874 8 C 2.375699 1.351628 2.553559 3.733829 4.201246 9 H 3.532524 2.195036 1.090810 2.143140 3.469502 10 H 3.950349 3.448569 2.132148 1.090998 2.190513 11 H 3.448555 3.950343 3.413280 2.190514 1.091002 12 H 2.195034 3.532523 3.981002 3.469507 2.143134 13 H 2.199354 3.431203 4.710995 5.027021 4.304302 14 H 3.431141 2.199361 2.985986 4.304404 5.027045 15 O 3.967957 3.568440 4.863169 5.992883 6.234174 16 O 3.568483 3.968166 5.427293 6.234331 5.992911 17 S 2.706087 2.706209 4.152901 5.095431 5.095356 6 7 8 9 10 6 C 0.000000 7 C 2.553596 0.000000 8 C 3.718074 2.527022 0.000000 9 H 3.981001 4.567986 2.837227 0.000000 10 H 3.413284 5.292062 4.668388 2.500942 0.000000 11 H 2.132141 4.668423 5.291987 4.326834 2.458103 12 H 1.090811 2.837248 4.567915 5.071739 4.326829 13 H 2.985868 1.082982 3.574972 5.610979 6.104047 14 H 4.710964 3.574881 1.082946 2.860720 5.095771 15 O 5.427065 3.247136 2.341279 5.068951 6.959455 16 O 4.863134 2.341191 3.247456 5.990167 7.306096 17 S 4.152738 1.846093 1.846396 4.637070 6.138778 11 12 13 14 15 11 H 0.000000 12 H 2.500922 0.000000 13 H 5.095631 2.860549 0.000000 14 H 6.104083 5.610928 4.596320 0.000000 15 O 7.305928 5.989887 3.880717 2.384282 0.000000 16 O 6.959446 5.068829 2.384254 3.880892 2.251860 17 S 6.138678 4.636830 2.519300 2.519495 1.455878 16 17 16 O 0.000000 17 S 1.455888 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718868 -0.751443 0.075741 2 6 0 -0.718954 0.751533 -0.075781 3 6 0 -2.013660 1.439696 -0.124755 4 6 0 -3.162613 0.731229 -0.061638 5 6 0 -3.162517 -0.731410 0.061672 6 6 0 -2.013485 -1.439748 0.124751 7 6 0 0.533630 -1.258223 0.114452 8 6 0 0.533435 1.258406 -0.114499 9 1 0 -2.002544 2.526459 -0.217965 10 1 0 -4.134815 1.224629 -0.102334 11 1 0 -4.134659 -1.224934 0.102394 12 1 0 -2.002255 -2.526512 0.217954 13 1 0 0.847361 -2.294717 0.124656 14 1 0 0.847257 2.294835 -0.124698 15 8 0 2.802601 1.044332 0.420896 16 8 0 2.802736 -1.044284 -0.420862 17 16 0 1.879697 -0.000024 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7728355 0.6555901 0.5377995 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3559957961 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003724 0.000000 0.000005 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.717532883662E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015963521 -0.010603761 -0.004884458 2 6 0.019030402 -0.001811453 0.004881969 3 6 0.002345305 -0.006123697 0.000641771 4 6 0.002268908 -0.002906704 -0.000171024 5 6 0.003588058 0.000834663 0.000169674 6 6 0.005680623 0.003276267 -0.000643081 7 6 -0.010399283 0.020064998 0.015198752 8 6 -0.020634485 -0.009086081 -0.015189493 9 1 0.000570551 -0.001198205 0.000157837 10 1 -0.000291079 -0.000613729 0.000021837 11 1 0.000160203 0.000660709 -0.000021579 12 1 0.001197838 0.000572080 -0.000157950 13 1 -0.000945727 0.003927530 0.002037987 14 1 -0.003204487 -0.002447347 -0.002037950 15 8 -0.000875613 0.004234213 0.021375341 16 8 -0.003338839 -0.002736823 -0.021373594 17 16 -0.011115896 0.003957341 -0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.021375341 RMS 0.008297110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028146514 RMS 0.006981363 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.21726 0.01399 0.01690 0.01720 0.01934 Eigenvalues --- 0.02081 0.02126 0.02134 0.02179 0.02216 Eigenvalues --- 0.02236 0.02854 0.03207 0.03227 0.04619 Eigenvalues --- 0.10539 0.13007 0.15743 0.15938 0.16000 Eigenvalues --- 0.16000 0.16016 0.19050 0.22000 0.22385 Eigenvalues --- 0.24055 0.24629 0.27566 0.33653 0.33654 Eigenvalues --- 0.33743 0.33804 0.35051 0.35098 0.35160 Eigenvalues --- 0.37618 0.39757 0.42162 0.43696 0.46308 Eigenvalues --- 0.46595 0.47646 0.54445 0.66230 1.10202 RFO step: Lambda=-2.33577026D-01 EMin=-2.17258916D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13121018 RMS(Int)= 0.03431040 Iteration 2 RMS(Cart)= 0.05190280 RMS(Int)= 0.00726541 Iteration 3 RMS(Cart)= 0.00150671 RMS(Int)= 0.00713908 Iteration 4 RMS(Cart)= 0.00002448 RMS(Int)= 0.00713907 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00713907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85461 -0.00763 0.00000 -0.15222 -0.13897 2.71564 R2 2.77230 -0.00892 0.00000 -0.16037 -0.16016 2.61214 R3 2.55433 -0.02815 0.00000 -0.39329 -0.38777 2.16656 R4 2.77232 -0.00892 0.00000 -0.16041 -0.16020 2.61212 R5 2.55421 -0.02809 0.00000 -0.39219 -0.38667 2.16754 R6 2.55358 -0.00386 0.00000 -0.02713 -0.02736 2.52622 R7 2.06133 -0.00093 0.00000 -0.00939 -0.00939 2.05195 R8 2.77379 -0.00508 0.00000 -0.11184 -0.11230 2.66149 R9 2.06169 -0.00024 0.00000 -0.00301 -0.00301 2.05868 R10 2.55358 -0.00386 0.00000 -0.02704 -0.02728 2.52630 R11 2.06169 -0.00025 0.00000 -0.00302 -0.00302 2.05868 R12 2.06133 -0.00093 0.00000 -0.00941 -0.00941 2.05193 R13 2.04654 -0.00395 0.00000 -0.10260 -0.10260 1.94394 R14 3.48861 -0.01238 0.00000 -0.09126 -0.09991 3.38870 R15 2.04647 -0.00394 0.00000 -0.10245 -0.10245 1.94403 R16 3.48918 -0.01243 0.00000 -0.09155 -0.10020 3.38898 R17 2.75121 0.00807 0.00000 0.23430 0.23430 2.98551 R18 2.75123 0.00807 0.00000 0.23441 0.23441 2.98564 A1 2.06022 0.00066 0.00000 0.00919 0.00728 2.06750 A2 1.95623 0.00191 0.00000 0.05140 0.05804 2.01427 A3 2.26640 -0.00259 0.00000 -0.06098 -0.06579 2.20061 A4 2.06021 0.00065 0.00000 0.00918 0.00727 2.06749 A5 1.95621 0.00191 0.00000 0.05135 0.05799 2.01420 A6 2.26642 -0.00259 0.00000 -0.06092 -0.06573 2.20069 A7 2.09773 0.00017 0.00000 0.01750 0.01874 2.11646 A8 2.05014 -0.00106 0.00000 -0.04816 -0.04877 2.00137 A9 2.13530 0.00089 0.00000 0.03063 0.03000 2.16531 A10 2.12504 -0.00084 0.00000 -0.02693 -0.02634 2.09870 A11 2.11628 0.00107 0.00000 0.04094 0.04064 2.15692 A12 2.04187 -0.00024 0.00000 -0.01401 -0.01430 2.02756 A13 2.12506 -0.00084 0.00000 -0.02696 -0.02637 2.09868 A14 2.04186 -0.00024 0.00000 -0.01401 -0.01430 2.02756 A15 2.11626 0.00107 0.00000 0.04097 0.04067 2.15694 A16 2.09773 0.00016 0.00000 0.01747 0.01871 2.11643 A17 2.05015 -0.00106 0.00000 -0.04816 -0.04878 2.00137 A18 2.13529 0.00089 0.00000 0.03067 0.03004 2.16533 A19 2.24917 -0.00114 0.00000 0.05082 0.05524 2.30442 A20 2.00240 -0.00137 0.00000 -0.03573 -0.04526 1.95714 A21 2.02823 0.00223 0.00000 -0.01947 -0.01556 2.01267 A22 2.24937 -0.00114 0.00000 0.05083 0.05525 2.30462 A23 2.00229 -0.00138 0.00000 -0.03605 -0.04558 1.95671 A24 2.02815 0.00224 0.00000 -0.01916 -0.01525 2.01290 A25 1.50747 -0.00108 0.00000 -0.03109 -0.02532 1.48215 A26 1.56215 0.00284 0.00000 0.10803 0.13451 1.69665 A27 1.56202 0.00283 0.00000 0.10734 0.13383 1.69585 A28 1.76827 0.00740 0.00000 -0.00528 -0.00481 1.76346 A29 3.33041 0.01024 0.00000 0.10275 0.12970 3.46011 A30 3.33029 0.01023 0.00000 0.10206 0.12902 3.45931 A31 3.45918 0.01532 0.00000 0.23473 0.21878 3.67796 A32 3.45921 0.01533 0.00000 0.23488 0.21901 3.67822 D1 0.03134 0.00136 0.00000 0.02226 0.02204 0.05338 D2 -3.13577 0.00046 0.00000 0.00679 0.00696 -3.12880 D3 -3.13575 0.00046 0.00000 0.00680 0.00699 -3.12876 D4 -0.01967 -0.00044 0.00000 -0.00867 -0.00809 -0.02776 D5 -0.02250 -0.00096 0.00000 -0.01593 -0.01573 -0.03824 D6 3.12460 -0.00069 0.00000 -0.01165 -0.01123 3.11337 D7 -3.13332 0.00004 0.00000 0.00052 -0.00118 -3.13450 D8 0.01378 0.00031 0.00000 0.00480 0.00332 0.01710 D9 -3.03379 0.00409 0.00000 0.06708 0.06531 -2.96848 D10 0.01525 0.00028 0.00000 0.00546 0.00443 0.01968 D11 0.07849 0.00312 0.00000 0.05094 0.05051 0.12900 D12 3.12753 -0.00068 0.00000 -0.01067 -0.01037 3.11716 D13 -0.02250 -0.00096 0.00000 -0.01594 -0.01574 -0.03824 D14 3.12460 -0.00069 0.00000 -0.01166 -0.01125 3.11336 D15 -3.13329 0.00004 0.00000 0.00053 -0.00116 -3.13445 D16 0.01381 0.00031 0.00000 0.00481 0.00333 0.01714 D17 -3.03377 0.00409 0.00000 0.06708 0.06532 -2.96845 D18 0.01523 0.00028 0.00000 0.00552 0.00450 0.01974 D19 0.07848 0.00312 0.00000 0.05093 0.05049 0.12898 D20 3.12749 -0.00068 0.00000 -0.01064 -0.01032 3.11716 D21 0.00410 0.00016 0.00000 0.00281 0.00265 0.00675 D22 -3.13539 0.00026 0.00000 0.00436 0.00444 -3.13095 D23 3.13991 -0.00012 0.00000 -0.00194 -0.00254 3.13737 D24 0.00042 -0.00002 0.00000 -0.00039 -0.00075 -0.00033 D25 0.00586 0.00026 0.00000 0.00414 0.00426 0.01011 D26 -3.13775 0.00017 0.00000 0.00271 0.00265 -3.13509 D27 -3.13775 0.00017 0.00000 0.00272 0.00266 -3.13509 D28 0.00183 0.00007 0.00000 0.00129 0.00106 0.00289 D29 0.00411 0.00016 0.00000 0.00281 0.00264 0.00675 D30 3.13992 -0.00012 0.00000 -0.00195 -0.00255 3.13736 D31 -3.13539 0.00026 0.00000 0.00436 0.00444 -3.13095 D32 0.00042 -0.00002 0.00000 -0.00040 -0.00076 -0.00034 D33 -0.00601 -0.00013 0.00000 -0.00232 -0.00199 -0.00800 D34 -2.78694 0.01881 0.00000 0.27245 0.26137 -2.52557 D35 3.05529 -0.00360 0.00000 -0.05167 -0.04761 3.00769 D36 0.27436 0.01534 0.00000 0.22310 0.21575 0.49011 D37 -0.00599 -0.00014 0.00000 -0.00239 -0.00208 -0.00807 D38 -2.78690 0.01881 0.00000 0.27251 0.26147 -2.52543 D39 3.05530 -0.00360 0.00000 -0.05170 -0.04765 3.00765 D40 0.27439 0.01535 0.00000 0.22321 0.21590 0.49028 Item Value Threshold Converged? Maximum Force 0.028147 0.000450 NO RMS Force 0.006981 0.000300 NO Maximum Displacement 0.713684 0.001800 NO RMS Displacement 0.174262 0.001200 NO Predicted change in Energy=-1.695875D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394100 -0.694290 0.067412 2 6 0 0.083517 0.654336 -0.067548 3 6 0 -0.841661 1.680915 -0.096952 4 6 0 -2.154404 1.433472 -0.046376 5 6 0 -2.623572 0.108791 0.046891 6 6 0 -1.759163 -0.909769 0.097153 7 6 0 0.418034 -1.502918 0.099181 8 6 0 1.224074 0.771555 -0.099566 9 1 0 -0.412731 2.675558 -0.172861 10 1 0 -2.915940 2.211903 -0.076653 11 1 0 -3.705283 -0.016788 0.077432 12 1 0 -2.051826 -1.952660 0.173049 13 1 0 0.369877 -2.529552 0.055599 14 1 0 1.833058 1.599527 -0.056043 15 8 0 3.307713 -0.315814 0.846484 16 8 0 2.722203 -1.970064 -0.847221 17 16 0 2.068015 -0.807717 -0.000364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437054 0.000000 3 C 2.422586 1.382274 0.000000 4 C 2.763872 2.369766 1.336818 0.000000 5 C 2.369790 2.763882 2.380645 1.408402 0.000000 6 C 1.382285 2.422606 2.755201 2.380672 1.336860 7 C 1.146495 2.189394 3.429591 3.906535 3.442631 8 C 2.189765 1.147012 2.257034 3.443120 3.907055 9 H 3.378454 2.083913 1.085844 2.142942 3.394760 10 H 3.850505 3.379769 2.141260 1.089407 2.126928 11 H 3.379799 3.850510 3.333607 2.126924 1.089404 12 H 2.083917 3.378462 3.839306 3.394784 2.142986 13 H 1.987960 3.199110 4.383962 4.699782 3.990196 14 H 3.199543 1.988571 2.676270 3.990930 4.700472 15 O 3.801791 3.488852 4.700458 5.804475 5.999981 16 O 3.489340 3.802371 5.156905 6.000559 5.805030 17 S 2.465658 2.465836 3.829991 4.780572 4.780502 6 7 8 9 10 6 C 0.000000 7 C 2.256549 0.000000 8 C 3.430051 2.421245 0.000000 9 H 3.839317 4.268939 2.511918 0.000000 10 H 3.333644 4.994617 4.383474 2.547604 0.000000 11 H 2.141305 4.383012 4.995134 4.260547 2.369360 12 H 1.085833 2.511560 4.269331 4.922061 4.260590 13 H 2.675487 1.028686 3.413361 5.268571 5.770223 14 H 4.384529 3.413437 1.028734 2.493002 4.788362 15 O 5.156308 3.212152 2.533562 4.881504 6.780516 16 O 4.700926 2.534383 3.212453 5.644854 7.061960 17 S 3.829780 1.793223 1.793371 4.279844 5.827841 11 12 13 14 15 11 H 0.000000 12 H 2.547678 0.000000 13 H 4.787628 2.492237 0.000000 14 H 5.770919 5.269046 4.382084 0.000000 15 O 7.061372 5.644239 3.762581 2.580251 0.000000 16 O 6.781065 4.881865 2.580997 3.762781 2.438852 17 S 5.827743 4.279492 2.418991 2.419324 1.579864 16 17 16 O 0.000000 17 S 1.579930 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635474 -0.707026 0.127793 2 6 0 -0.635547 0.707103 -0.127866 3 6 0 -1.850394 1.360986 -0.213116 4 6 0 -3.005187 0.696112 -0.105986 5 6 0 -3.005138 -0.696249 0.105978 6 6 0 -1.850253 -1.361052 0.213082 7 6 0 0.400045 -1.193615 0.201173 8 6 0 0.400420 1.193953 -0.201252 9 1 0 -1.778176 2.431451 -0.380287 10 1 0 -3.982928 1.171298 -0.176893 11 1 0 -3.982845 -1.171498 0.176903 12 1 0 -1.777916 -2.431497 0.380257 13 1 0 0.697443 -2.177563 0.241115 14 1 0 0.697995 2.177899 -0.241176 15 8 0 2.727425 0.946042 0.769584 16 8 0 2.728077 -0.945923 -0.769399 17 16 0 1.723224 -0.000145 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8504808 0.7156303 0.6020822 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.2856806762 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004450 0.000008 0.000004 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.232419641238 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.258930262 0.222519059 -0.012303120 2 6 -0.339523475 -0.009663262 0.012326307 3 6 -0.050157288 0.075122101 -0.002956992 4 6 -0.008473796 0.043579696 -0.002793360 5 6 -0.033978126 -0.028577432 0.002801420 6 6 -0.086361150 -0.026733398 0.002975756 7 6 0.321688695 -0.286898542 0.027659324 8 6 0.428722929 0.020246654 -0.027745827 9 1 -0.004243541 0.011266836 -0.000293826 10 1 0.000502407 0.005981410 -0.000306628 11 1 -0.003373369 -0.004966705 0.000307215 12 1 -0.010395841 -0.006084822 0.000296020 13 1 0.001839305 -0.043379043 0.003198537 14 1 0.028664755 0.032474637 -0.003198798 15 8 -0.085396767 -0.029594564 -0.032102310 16 8 -0.047837875 0.076739114 0.032143212 17 16 0.147253400 -0.052031740 -0.000006930 ------------------------------------------------------------------- Cartesian Forces: Max 0.428722929 RMS 0.114705694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.445389145 RMS 0.073071450 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.61D-01 DEPred=-1.70D-01 R=-9.47D-01 Trust test=-9.47D-01 RLast= 9.95D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82626. Iteration 1 RMS(Cart)= 0.13119054 RMS(Int)= 0.02170241 Iteration 2 RMS(Cart)= 0.02821368 RMS(Int)= 0.00103116 Iteration 3 RMS(Cart)= 0.00022667 RMS(Int)= 0.00100529 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00100529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71564 0.06463 0.11483 0.00000 0.11292 2.82855 R2 2.61214 0.11058 0.13233 0.00000 0.13229 2.74443 R3 2.16656 0.44539 0.32040 0.00000 0.31969 2.48626 R4 2.61212 0.11052 0.13237 0.00000 0.13232 2.74444 R5 2.16754 0.44375 0.31949 0.00000 0.31878 2.48632 R6 2.52622 0.03270 0.02261 0.00000 0.02265 2.54887 R7 2.05195 0.00866 0.00775 0.00000 0.00775 2.05970 R8 2.66149 0.06781 0.09279 0.00000 0.09287 2.75437 R9 2.05868 0.00393 0.00248 0.00000 0.00248 2.06116 R10 2.52630 0.03263 0.02254 0.00000 0.02258 2.54888 R11 2.05868 0.00393 0.00249 0.00000 0.00249 2.06117 R12 2.05193 0.00867 0.00777 0.00000 0.00777 2.05970 R13 1.94394 0.04307 0.08478 0.00000 0.08478 2.02871 R14 3.38870 0.04343 0.08255 0.00000 0.08380 3.47250 R15 1.94403 0.04297 0.08465 0.00000 0.08465 2.02867 R16 3.38898 0.04359 0.08279 0.00000 0.08404 3.47302 R17 2.98551 -0.09343 -0.19359 0.00000 -0.19359 2.79192 R18 2.98564 -0.09349 -0.19368 0.00000 -0.19368 2.79196 A1 2.06750 -0.00488 -0.00602 0.00000 -0.00573 2.06178 A2 2.01427 -0.04647 -0.04796 0.00000 -0.04904 1.96522 A3 2.20061 0.05132 0.05436 0.00000 0.05516 2.25577 A4 2.06749 -0.00493 -0.00601 0.00000 -0.00572 2.06177 A5 2.01420 -0.04625 -0.04792 0.00000 -0.04900 1.96520 A6 2.20069 0.05115 0.05431 0.00000 0.05511 2.25580 A7 2.11646 -0.00583 -0.01548 0.00000 -0.01568 2.10078 A8 2.00137 0.01149 0.04030 0.00000 0.04040 2.04177 A9 2.16531 -0.00565 -0.02479 0.00000 -0.02469 2.14062 A10 2.09870 0.01074 0.02177 0.00000 0.02169 2.12039 A11 2.15692 -0.01005 -0.03358 0.00000 -0.03354 2.12338 A12 2.02756 -0.00069 0.01182 0.00000 0.01186 2.03942 A13 2.09868 0.01073 0.02179 0.00000 0.02171 2.12040 A14 2.02756 -0.00068 0.01182 0.00000 0.01186 2.03942 A15 2.15694 -0.01005 -0.03361 0.00000 -0.03357 2.12337 A16 2.11643 -0.00585 -0.01546 0.00000 -0.01566 2.10077 A17 2.00137 0.01150 0.04030 0.00000 0.04041 2.04178 A18 2.16533 -0.00565 -0.02482 0.00000 -0.02472 2.14061 A19 2.30442 -0.00008 -0.04564 0.00000 -0.04635 2.25806 A20 1.95714 0.00492 0.03740 0.00000 0.03899 1.99613 A21 2.01267 -0.00524 0.01286 0.00000 0.01216 2.02483 A22 2.30462 -0.00033 -0.04565 0.00000 -0.04636 2.25826 A23 1.95671 0.00541 0.03766 0.00000 0.03925 1.99596 A24 2.01290 -0.00547 0.01260 0.00000 0.01190 2.02480 A25 1.48215 0.08238 0.02092 0.00000 0.01992 1.50207 A26 1.69665 -0.02677 -0.11114 0.00000 -0.11508 1.58157 A27 1.69585 -0.02668 -0.11058 0.00000 -0.11453 1.58132 A28 1.76346 0.01459 0.00397 0.00000 0.00396 1.76742 A29 3.46011 -0.01218 -0.10716 0.00000 -0.11112 3.34899 A30 3.45931 -0.01208 -0.10660 0.00000 -0.11056 3.34875 A31 3.67796 0.04196 -0.18077 0.00000 -0.17909 3.49888 A32 3.67822 0.04195 -0.18096 0.00000 -0.17928 3.49894 D1 0.05338 0.00050 -0.01821 0.00000 -0.01824 0.03514 D2 -3.12880 0.00089 -0.00575 0.00000 -0.00576 -3.13457 D3 -3.12876 0.00089 -0.00577 0.00000 -0.00578 -3.13454 D4 -0.02776 0.00127 0.00668 0.00000 0.00669 -0.02107 D5 -0.03824 -0.00061 0.01300 0.00000 0.01301 -0.02522 D6 3.11337 -0.00087 0.00928 0.00000 0.00925 3.12262 D7 -3.13450 0.00165 0.00098 0.00000 0.00118 -3.13332 D8 0.01710 0.00139 -0.00274 0.00000 -0.00258 0.01452 D9 -2.96848 0.00431 -0.05396 0.00000 -0.05390 -3.02238 D10 0.01968 0.00058 -0.00366 0.00000 -0.00358 0.01610 D11 0.12900 0.00296 -0.04173 0.00000 -0.04178 0.08722 D12 3.11716 -0.00077 0.00857 0.00000 0.00854 3.12570 D13 -0.03824 -0.00061 0.01301 0.00000 0.01302 -0.02522 D14 3.11336 -0.00087 0.00929 0.00000 0.00927 3.12262 D15 -3.13445 0.00165 0.00096 0.00000 0.00117 -3.13329 D16 0.01714 0.00139 -0.00275 0.00000 -0.00259 0.01456 D17 -2.96845 0.00430 -0.05397 0.00000 -0.05391 -3.02236 D18 0.01974 0.00057 -0.00372 0.00000 -0.00364 0.01610 D19 0.12898 0.00295 -0.04172 0.00000 -0.04177 0.08721 D20 3.11716 -0.00077 0.00853 0.00000 0.00850 3.12566 D21 0.00675 0.00021 -0.00219 0.00000 -0.00218 0.00458 D22 -3.13095 -0.00005 -0.00367 0.00000 -0.00369 -3.13464 D23 3.13737 0.00059 0.00210 0.00000 0.00218 3.13955 D24 -0.00033 0.00033 0.00062 0.00000 0.00067 0.00034 D25 0.01011 -0.00009 -0.00352 0.00000 -0.00354 0.00657 D26 -3.13509 0.00013 -0.00219 0.00000 -0.00219 -3.13728 D27 -3.13509 0.00013 -0.00220 0.00000 -0.00220 -3.13729 D28 0.00289 0.00035 -0.00087 0.00000 -0.00085 0.00204 D29 0.00675 0.00021 -0.00218 0.00000 -0.00217 0.00458 D30 3.13736 0.00059 0.00211 0.00000 0.00220 3.13956 D31 -3.13095 -0.00005 -0.00367 0.00000 -0.00369 -3.13464 D32 -0.00034 0.00033 0.00063 0.00000 0.00068 0.00034 D33 -0.00800 0.00045 0.00164 0.00000 0.00162 -0.00638 D34 -2.52557 0.02316 -0.21596 0.00000 -0.21499 -2.74056 D35 3.00769 -0.00230 0.03933 0.00000 0.03888 3.04657 D36 0.49011 0.02041 -0.17827 0.00000 -0.17773 0.31239 D37 -0.00807 0.00045 0.00172 0.00000 0.00170 -0.00637 D38 -2.52543 0.02317 -0.21604 0.00000 -0.21508 -2.74051 D39 3.00765 -0.00231 0.03938 0.00000 0.03893 3.04657 D40 0.49028 0.02041 -0.17839 0.00000 -0.17786 0.31243 Item Value Threshold Converged? Maximum Force 0.445389 0.000450 NO RMS Force 0.073071 0.000300 NO Maximum Displacement 0.588631 0.001800 NO RMS Displacement 0.144700 0.001200 NO Predicted change in Energy=-3.493959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438348 -0.712202 0.045162 2 6 0 0.060441 0.696152 -0.045266 3 6 0 -0.917997 1.769221 -0.064009 4 6 0 -2.237120 1.489830 -0.030426 5 6 0 -2.723282 0.117121 0.030938 6 6 0 -1.874050 -0.930250 0.064227 7 6 0 0.537809 -1.594128 0.062793 8 6 0 1.374112 0.767063 -0.063173 9 1 0 -0.533772 2.788077 -0.111832 10 1 0 -2.990090 2.278707 -0.050054 11 1 0 -3.804916 -0.021995 0.050807 12 1 0 -2.216733 -1.963819 0.112039 13 1 0 0.488301 -2.665786 0.022733 14 1 0 2.010324 1.630831 -0.023182 15 8 0 3.442342 -0.224009 0.534994 16 8 0 2.768648 -2.126109 -0.535808 17 16 0 2.222141 -0.862219 -0.000326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496806 0.000000 3 C 2.529711 1.452298 0.000000 4 C 2.844335 2.430830 1.348805 0.000000 5 C 2.430824 2.844328 2.448980 1.457549 0.000000 6 C 1.452291 2.529709 2.866640 2.448993 1.348811 7 C 1.315670 2.341994 3.667092 4.149665 3.682948 8 C 2.342002 1.315705 2.501616 3.682997 4.149689 9 H 3.505097 2.175701 1.089947 2.143238 3.456638 10 H 3.932681 3.436603 2.133856 1.090721 2.179495 11 H 3.436596 3.932677 3.399403 2.179495 1.090724 12 H 2.175700 3.505098 3.956424 3.456646 2.143241 13 H 2.162330 3.389736 4.653437 4.969899 4.249577 14 H 3.389759 2.162442 2.931873 4.249790 4.970037 15 O 3.941830 3.552556 4.831596 5.959299 6.195593 16 O 3.552672 3.942102 5.384007 6.195816 5.959411 17 S 2.665104 2.665237 4.097438 5.041632 5.041557 6 7 8 9 10 6 C 0.000000 7 C 2.501560 0.000000 8 C 3.667105 2.508085 0.000000 9 H 3.956425 4.514698 2.779728 0.000000 10 H 3.399412 5.240005 4.618603 2.509337 0.000000 11 H 2.133858 4.618550 5.240032 4.315477 2.442815 12 H 1.089946 2.779676 4.514707 5.046087 4.315481 13 H 2.931639 1.073548 3.546334 5.550438 6.045867 14 H 4.653508 3.546273 1.073527 2.796337 5.042281 15 O 5.383718 3.245999 2.370148 5.029963 6.926907 16 O 4.831642 2.370225 3.246314 5.935904 7.266458 17 S 4.097265 1.837566 1.837842 4.575167 6.085658 11 12 13 14 15 11 H 0.000000 12 H 2.509333 0.000000 13 H 5.042036 2.796058 0.000000 14 H 6.046017 5.550477 4.558462 0.000000 15 O 7.266223 5.935567 3.866658 2.408873 0.000000 16 O 6.926987 5.029917 2.408983 3.866838 2.284396 17 S 6.085557 4.574904 2.501916 2.502137 1.477420 16 17 16 O 0.000000 17 S 1.477440 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704782 -0.743436 0.085666 2 6 0 -0.704867 0.743527 -0.085710 3 6 0 -1.985451 1.426268 -0.141734 4 6 0 -3.135579 0.725303 -0.070137 5 6 0 -3.135490 -0.725478 0.070167 6 6 0 -1.985279 -1.426322 0.141728 7 6 0 0.509828 -1.247092 0.130836 8 6 0 0.509732 1.247301 -0.130885 9 1 0 -1.963474 2.510744 -0.248566 10 1 0 -4.108741 1.215685 -0.116557 11 1 0 -4.108595 -1.215976 0.116612 12 1 0 -1.963185 -2.510796 0.248554 13 1 0 0.820999 -2.274433 0.146589 14 1 0 0.821007 2.274589 -0.146631 15 8 0 2.790115 1.036539 0.479881 16 8 0 2.790331 -1.036481 -0.479834 17 16 0 1.853109 -0.000044 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7878117 0.6660304 0.5477564 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.6312865622 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000001 0.000001 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004753 -0.000007 -0.000003 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.663126675615E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013588921 0.008826982 -0.005339738 2 6 -0.016044124 0.001706343 0.005343669 3 6 -0.004071502 0.005393214 0.000325165 4 6 0.000342855 0.003937602 -0.000416338 5 6 -0.002209757 -0.003279842 0.000416255 6 6 -0.006567239 -0.001622352 -0.000323919 7 6 0.027888829 -0.010772598 0.016673256 8 6 0.028383193 -0.009224087 -0.016680374 9 1 -0.000174567 0.000644347 0.000131112 10 1 -0.000123228 0.000478980 -0.000012708 11 1 -0.000396982 -0.000294614 0.000012996 12 1 -0.000541603 -0.000390707 -0.000130953 13 1 -0.000520320 -0.003324832 0.002168026 14 1 0.001682158 0.002909481 -0.002168500 15 8 -0.019687069 -0.006309101 0.014143431 16 8 -0.011342861 0.017301244 -0.014130625 17 16 0.016971139 -0.005980059 -0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.028383193 RMS 0.009555081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024114770 RMS 0.006857231 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 ITU= 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.01687 0.01724 0.01932 0.02081 Eigenvalues --- 0.02125 0.02134 0.02177 0.02215 0.02237 Eigenvalues --- 0.02843 0.03195 0.03208 0.04611 0.09898 Eigenvalues --- 0.12926 0.15688 0.15923 0.16000 0.16000 Eigenvalues --- 0.16004 0.18489 0.22000 0.22387 0.24056 Eigenvalues --- 0.24628 0.26608 0.33621 0.33654 0.33699 Eigenvalues --- 0.33804 0.34617 0.35098 0.35144 0.35854 Eigenvalues --- 0.39757 0.42106 0.43687 0.46195 0.46589 Eigenvalues --- 0.47641 0.54235 0.62834 0.79475 1.10067 RFO step: Lambda=-4.35234987D-02 EMin= 8.34444338D-03 Quartic linear search produced a step of -0.01596. Iteration 1 RMS(Cart)= 0.09761901 RMS(Int)= 0.03761176 Iteration 2 RMS(Cart)= 0.06313700 RMS(Int)= 0.01338093 Iteration 3 RMS(Cart)= 0.00573748 RMS(Int)= 0.01236853 Iteration 4 RMS(Cart)= 0.00016669 RMS(Int)= 0.01236820 Iteration 5 RMS(Cart)= 0.00000669 RMS(Int)= 0.01236820 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.01236820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82855 0.00631 0.00042 0.02241 0.03566 2.86422 R2 2.74443 0.00772 0.00044 0.00055 0.00093 2.74536 R3 2.48626 0.02411 0.00109 0.00686 0.01313 2.49938 R4 2.74444 0.00772 0.00044 0.00055 0.00094 2.74538 R5 2.48632 0.02405 0.00108 0.00677 0.01303 2.49936 R6 2.54887 0.00187 0.00008 -0.00454 -0.00440 2.54447 R7 2.05970 0.00054 0.00003 -0.00378 -0.00375 2.05595 R8 2.75437 0.00576 0.00031 -0.00086 -0.00043 2.75394 R9 2.06116 0.00043 0.00001 0.00044 0.00045 2.06161 R10 2.54888 0.00186 0.00007 -0.00454 -0.00440 2.54448 R11 2.06117 0.00043 0.00001 0.00044 0.00045 2.06162 R12 2.05970 0.00054 0.00003 -0.00377 -0.00374 2.05596 R13 2.02871 0.00326 0.00028 0.01866 0.01895 2.04766 R14 3.47250 -0.00714 0.00026 -0.06628 -0.07530 3.39720 R15 2.02867 0.00326 0.00028 0.01866 0.01895 2.04762 R16 3.47302 -0.00716 0.00026 -0.06659 -0.07560 3.39741 R17 2.79192 -0.01386 -0.00065 -0.02448 -0.02513 2.76679 R18 2.79196 -0.01387 -0.00065 -0.02449 -0.02514 2.76681 A1 2.06178 -0.00049 -0.00002 -0.00013 -0.00195 2.05982 A2 1.96522 -0.00289 -0.00014 -0.00119 0.00338 1.96860 A3 2.25577 0.00335 0.00017 0.00086 -0.00189 2.25388 A4 2.06177 -0.00049 -0.00002 -0.00013 -0.00195 2.05982 A5 1.96520 -0.00288 -0.00014 -0.00116 0.00340 1.96860 A6 2.25580 0.00334 0.00017 0.00084 -0.00191 2.25389 A7 2.10078 -0.00035 -0.00005 -0.00685 -0.00612 2.09466 A8 2.04177 0.00058 0.00013 0.02060 0.02034 2.06210 A9 2.14062 -0.00023 -0.00008 -0.01377 -0.01425 2.12637 A10 2.12039 0.00082 0.00007 0.00664 0.00767 2.12806 A11 2.12338 -0.00066 -0.00011 -0.01510 -0.01569 2.10769 A12 2.03942 -0.00016 0.00004 0.00846 0.00802 2.04744 A13 2.12040 0.00082 0.00007 0.00663 0.00766 2.12806 A14 2.03942 -0.00016 0.00004 0.00846 0.00802 2.04744 A15 2.12337 -0.00066 -0.00011 -0.01510 -0.01569 2.10768 A16 2.10077 -0.00035 -0.00005 -0.00685 -0.00612 2.09466 A17 2.04178 0.00058 0.00013 0.02061 0.02035 2.06213 A18 2.14061 -0.00023 -0.00008 -0.01379 -0.01427 2.12634 A19 2.25806 -0.00051 -0.00014 -0.05753 -0.04847 2.20959 A20 1.99613 -0.00133 0.00010 -0.02120 -0.03712 1.95901 A21 2.02483 0.00151 0.00005 0.07244 0.07759 2.10241 A22 2.25826 -0.00053 -0.00014 -0.05753 -0.04847 2.20979 A23 1.99596 -0.00130 0.00010 -0.02109 -0.03700 1.95896 A24 2.02480 0.00150 0.00005 0.07231 0.07746 2.10226 A25 1.50207 0.00840 0.00009 0.04454 0.06727 1.56934 A26 1.58157 -0.00021 -0.00031 0.08852 0.13079 1.71236 A27 1.58132 -0.00020 -0.00031 0.08884 0.13109 1.71242 A28 1.76742 0.00726 0.00001 0.05634 0.06114 1.82857 A29 3.34899 0.00705 -0.00030 0.14486 0.19193 3.54092 A30 3.34875 0.00706 -0.00029 0.14518 0.19224 3.54098 A31 3.49888 0.01800 -0.00063 0.32281 0.29866 3.79754 A32 3.49894 0.01800 -0.00063 0.32266 0.29846 3.79740 D1 0.03514 0.00132 -0.00006 0.02513 0.02244 0.05758 D2 -3.13457 0.00051 -0.00002 0.00971 0.00964 -3.12493 D3 -3.13454 0.00051 -0.00002 0.00969 0.00962 -3.12493 D4 -0.02107 -0.00031 0.00002 -0.00574 -0.00318 -0.02426 D5 -0.02522 -0.00096 0.00004 -0.01781 -0.01585 -0.04107 D6 3.12262 -0.00072 0.00003 -0.01263 -0.01094 3.11168 D7 -3.13332 0.00015 0.00000 0.00064 -0.00070 -3.13402 D8 0.01452 0.00038 -0.00001 0.00582 0.00420 0.01873 D9 -3.02238 0.00428 -0.00018 0.07738 0.06686 -2.95552 D10 0.01610 0.00029 -0.00001 0.00423 0.00207 0.01818 D11 0.08722 0.00326 -0.00014 0.05977 0.05228 0.13950 D12 3.12570 -0.00073 0.00003 -0.01338 -0.01251 3.11319 D13 -0.02522 -0.00096 0.00004 -0.01782 -0.01585 -0.04108 D14 3.12262 -0.00072 0.00003 -0.01262 -0.01093 3.11169 D15 -3.13329 0.00015 0.00000 0.00061 -0.00074 -3.13402 D16 0.01456 0.00038 -0.00001 0.00581 0.00419 0.01874 D17 -3.02236 0.00428 -0.00018 0.07741 0.06689 -2.95548 D18 0.01610 0.00029 -0.00001 0.00422 0.00205 0.01814 D19 0.08721 0.00326 -0.00014 0.05983 0.05233 0.13954 D20 3.12566 -0.00073 0.00003 -0.01337 -0.01251 3.11316 D21 0.00458 0.00018 -0.00001 0.00295 0.00267 0.00725 D22 -3.13464 0.00025 -0.00001 0.00492 0.00448 -3.13016 D23 3.13955 -0.00007 0.00001 -0.00243 -0.00231 3.13724 D24 0.00034 0.00001 0.00000 -0.00045 -0.00050 -0.00016 D25 0.00657 0.00025 -0.00001 0.00519 0.00473 0.01130 D26 -3.13728 0.00018 -0.00001 0.00326 0.00294 -3.13434 D27 -3.13729 0.00018 -0.00001 0.00327 0.00295 -3.13434 D28 0.00204 0.00010 0.00000 0.00135 0.00116 0.00320 D29 0.00458 0.00018 -0.00001 0.00294 0.00266 0.00725 D30 3.13956 -0.00007 0.00001 -0.00241 -0.00230 3.13726 D31 -3.13464 0.00025 -0.00001 0.00493 0.00448 -3.13016 D32 0.00034 0.00001 0.00000 -0.00043 -0.00048 -0.00015 D33 -0.00638 -0.00010 0.00001 -0.00171 -0.00085 -0.00723 D34 -2.74056 0.02005 -0.00074 0.37100 0.34448 -2.39608 D35 3.04657 -0.00363 0.00014 -0.07188 -0.06848 2.97809 D36 0.31239 0.01652 -0.00061 0.30083 0.27686 0.58924 D37 -0.00637 -0.00010 0.00001 -0.00169 -0.00082 -0.00718 D38 -2.74051 0.02005 -0.00074 0.37111 0.34457 -2.39595 D39 3.04657 -0.00363 0.00014 -0.07188 -0.06847 2.97810 D40 0.31243 0.01652 -0.00061 0.30092 0.27691 0.58934 Item Value Threshold Converged? Maximum Force 0.024115 0.000450 NO RMS Force 0.006857 0.000300 NO Maximum Displacement 0.742254 0.001800 NO RMS Displacement 0.151405 0.001200 NO Predicted change in Energy=-3.636124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418997 -0.725820 0.081906 2 6 0 0.084042 0.694519 -0.082011 3 6 0 -0.896543 1.765827 -0.118953 4 6 0 -2.210559 1.478625 -0.056707 5 6 0 -2.695594 0.109116 0.057212 6 6 0 -1.855254 -0.941125 0.119171 7 6 0 0.559708 -1.614533 0.122464 8 6 0 1.403907 0.769109 -0.122876 9 1 0 -0.536299 2.788547 -0.207999 10 1 0 -2.957672 2.272733 -0.094165 11 1 0 -3.775968 -0.037741 0.094914 12 1 0 -2.219030 -1.962601 0.208200 13 1 0 0.456524 -2.691982 0.071566 14 1 0 2.002063 1.671169 -0.072025 15 8 0 3.255542 -0.490452 0.927778 16 8 0 2.791006 -1.801407 -0.928531 17 16 0 2.180934 -0.847498 -0.000329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515678 0.000000 3 C 2.544937 1.452794 0.000000 4 C 2.844027 2.425007 1.346477 0.000000 5 C 2.425000 2.844022 2.452002 1.457324 0.000000 6 C 1.452784 2.544931 2.881566 2.452012 1.346483 7 C 1.322617 2.366387 3.688601 4.156213 3.684049 8 C 2.366374 1.322603 2.507096 3.684041 4.156192 9 H 3.528255 2.187613 1.087962 2.131181 3.451412 10 H 3.932836 3.426796 2.122693 1.090958 2.184683 11 H 3.426789 3.932834 3.404363 2.184688 1.090961 12 H 2.187623 3.528264 3.969531 3.451418 2.131179 13 H 2.152309 3.410384 4.662526 4.952146 4.216895 14 H 3.410393 2.152383 2.900531 4.217048 4.952242 15 O 3.777980 3.533022 4.840067 5.892770 6.044286 16 O 3.532986 3.778081 5.194092 6.044365 5.892756 17 S 2.604075 2.604121 4.039109 4.969833 4.969804 6 7 8 9 10 6 C 0.000000 7 C 2.507096 0.000000 8 C 3.688580 2.540593 0.000000 9 H 3.969526 4.549456 2.801745 0.000000 10 H 3.404368 5.246878 4.613576 2.478320 0.000000 11 H 2.122695 4.613580 5.246861 4.309886 2.458383 12 H 1.087967 2.801764 4.549453 5.057491 4.309881 13 H 2.900359 1.083575 3.593674 5.576742 6.027653 14 H 4.662567 3.593612 1.083554 2.776744 4.996133 15 O 5.193957 3.029787 2.473645 5.140028 6.876307 16 O 4.839990 2.473501 3.029963 5.714701 7.095216 17 S 4.039042 1.797720 1.797833 4.543930 6.012480 11 12 13 14 15 11 H 0.000000 12 H 2.478302 0.000000 13 H 4.995951 2.776554 0.000000 14 H 6.027760 5.576776 4.631025 0.000000 15 O 7.095122 5.714539 3.662559 2.691360 0.000000 16 O 6.876272 5.139903 2.691306 3.662624 2.319543 17 S 6.012443 4.543855 2.526041 2.526027 1.464120 16 17 16 O 0.000000 17 S 1.464134 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671846 -0.748777 0.116680 2 6 0 -0.671895 0.748824 -0.116715 3 6 0 -1.953901 1.428801 -0.185305 4 6 0 -3.096622 0.722974 -0.090458 5 6 0 -3.096569 -0.723072 0.090499 6 6 0 -1.953796 -1.428832 0.185311 7 6 0 0.547420 -1.257281 0.180949 8 6 0 0.547326 1.257394 -0.181021 9 1 0 -1.955797 2.507836 -0.324379 10 1 0 -4.066000 1.219786 -0.151055 11 1 0 -4.065913 -1.219955 0.151126 12 1 0 -1.955645 -2.507874 0.324367 13 1 0 0.809912 -2.308579 0.178674 14 1 0 0.809960 2.308634 -0.178732 15 8 0 2.713137 0.737546 0.895055 16 8 0 2.713181 -0.737603 -0.894978 17 16 0 1.819516 0.000026 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7340696 0.6730737 0.5745194 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.5002073818 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032417 -0.000002 0.000005 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.195040830593E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009158616 0.013723836 -0.007709274 2 6 -0.015762607 -0.004894254 0.007712077 3 6 -0.001297974 0.002119803 -0.000333678 4 6 -0.003338658 0.003592903 -0.000512595 5 6 -0.004854415 -0.000696121 0.000514494 6 6 -0.002353883 -0.000826816 0.000332223 7 6 0.022169496 -0.010838973 0.012991977 8 6 0.024088399 -0.005568781 -0.012989574 9 1 0.002070737 0.000975425 0.000106193 10 1 -0.001569298 -0.000139425 0.000178874 11 1 -0.001130121 0.001096790 -0.000178571 12 1 0.000997557 -0.002059148 -0.000106078 13 1 0.002845617 0.001133834 0.004505630 14 1 0.001487527 -0.002660131 -0.004507351 15 8 -0.023100370 -0.004148765 0.015291591 16 8 -0.015331135 0.017781554 -0.015293141 17 16 0.024237743 -0.008591731 -0.000002797 ------------------------------------------------------------------- Cartesian Forces: Max 0.024237743 RMS 0.009485215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021269412 RMS 0.006826072 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.68D-02 DEPred=-3.64D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-01 DXNew= 1.2000D+00 2.5940D+00 Trust test= 1.29D+00 RLast= 8.65D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04997 0.01664 0.01690 0.01855 0.02082 Eigenvalues --- 0.02126 0.02134 0.02181 0.02198 0.02236 Eigenvalues --- 0.02427 0.02898 0.03350 0.04209 0.04611 Eigenvalues --- 0.12052 0.14075 0.15768 0.15989 0.15999 Eigenvalues --- 0.16000 0.17956 0.21445 0.22000 0.24054 Eigenvalues --- 0.24609 0.25315 0.26559 0.33654 0.33673 Eigenvalues --- 0.33804 0.33915 0.34822 0.35098 0.35201 Eigenvalues --- 0.39757 0.42153 0.42691 0.45145 0.46140 Eigenvalues --- 0.47641 0.50535 0.54766 0.72119 1.10664 RFO step: Lambda=-7.70453492D-02 EMin=-4.99695459D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11111166 RMS(Int)= 0.04220923 Iteration 2 RMS(Cart)= 0.06205568 RMS(Int)= 0.01205760 Iteration 3 RMS(Cart)= 0.00492006 RMS(Int)= 0.01108238 Iteration 4 RMS(Cart)= 0.00006517 RMS(Int)= 0.01108233 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.01108233 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01108233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86422 -0.00035 0.00000 -0.12582 -0.11581 2.74841 R2 2.74536 0.00587 0.00000 -0.02271 -0.02300 2.72236 R3 2.49938 0.02126 0.00000 0.00326 0.00768 2.50707 R4 2.74538 0.00586 0.00000 -0.02271 -0.02300 2.72238 R5 2.49936 0.02127 0.00000 0.00463 0.00905 2.50841 R6 2.54447 0.00603 0.00000 0.07644 0.07675 2.62122 R7 2.05595 0.00159 0.00000 0.02520 0.02520 2.08115 R8 2.75394 0.00377 0.00000 -0.02106 -0.02044 2.73351 R9 2.06161 0.00097 0.00000 0.01333 0.01333 2.07495 R10 2.54448 0.00602 0.00000 0.07641 0.07672 2.62120 R11 2.06162 0.00097 0.00000 0.01330 0.01330 2.07492 R12 2.05596 0.00159 0.00000 0.02514 0.02514 2.08110 R13 2.04766 -0.00161 0.00000 -0.09455 -0.09455 1.95311 R14 3.39720 -0.01001 0.00000 -0.06036 -0.06808 3.32912 R15 2.04762 -0.00160 0.00000 -0.09434 -0.09434 1.95328 R16 3.39741 -0.01004 0.00000 -0.06078 -0.06850 3.32891 R17 2.76679 -0.00827 0.00000 0.01441 0.01441 2.78120 R18 2.76681 -0.00828 0.00000 0.01449 0.01449 2.78130 A1 2.05982 -0.00003 0.00000 0.00294 0.00083 2.06065 A2 1.96860 -0.00190 0.00000 0.02142 0.02513 1.99373 A3 2.25388 0.00191 0.00000 -0.02405 -0.02561 2.22827 A4 2.05982 -0.00003 0.00000 0.00292 0.00081 2.06063 A5 1.96860 -0.00189 0.00000 0.02136 0.02507 1.99367 A6 2.25389 0.00191 0.00000 -0.02398 -0.02554 2.22835 A7 2.09466 0.00119 0.00000 0.04195 0.04254 2.13720 A8 2.06210 -0.00227 0.00000 -0.08597 -0.08628 1.97583 A9 2.12637 0.00107 0.00000 0.04408 0.04378 2.17015 A10 2.12806 -0.00118 0.00000 -0.04472 -0.04318 2.08488 A11 2.10769 0.00188 0.00000 0.06813 0.06736 2.17504 A12 2.04744 -0.00070 0.00000 -0.02340 -0.02417 2.02326 A13 2.12806 -0.00118 0.00000 -0.04474 -0.04320 2.08486 A14 2.04744 -0.00070 0.00000 -0.02341 -0.02418 2.02326 A15 2.10768 0.00188 0.00000 0.06816 0.06739 2.17506 A16 2.09466 0.00119 0.00000 0.04196 0.04255 2.13721 A17 2.06213 -0.00227 0.00000 -0.08605 -0.08635 1.97578 A18 2.12634 0.00108 0.00000 0.04415 0.04385 2.17019 A19 2.20959 0.00271 0.00000 0.09151 0.09918 2.30877 A20 1.95901 -0.00259 0.00000 -0.03388 -0.04683 1.91219 A21 2.10241 -0.00057 0.00000 -0.06150 -0.05588 2.04653 A22 2.20979 0.00269 0.00000 0.09133 0.09899 2.30878 A23 1.95896 -0.00259 0.00000 -0.03425 -0.04719 1.91177 A24 2.10226 -0.00056 0.00000 -0.06092 -0.05531 2.04695 A25 1.56934 0.00897 0.00000 0.02548 0.04397 1.61331 A26 1.71236 0.00287 0.00000 0.14080 0.17149 1.88384 A27 1.71242 0.00285 0.00000 0.13994 0.17071 1.88312 A28 1.82857 0.01422 0.00000 0.20667 0.20497 2.03353 A29 3.54092 0.01709 0.00000 0.34747 0.37645 3.91737 A30 3.54098 0.01708 0.00000 0.34661 0.37567 3.91665 A31 3.79754 0.01516 0.00000 0.24895 0.20001 3.99756 A32 3.79740 0.01518 0.00000 0.25003 0.20125 3.99865 D1 0.05758 0.00080 0.00000 -0.00752 -0.00863 0.04896 D2 -3.12493 0.00042 0.00000 -0.00099 -0.00013 -3.12506 D3 -3.12493 0.00042 0.00000 -0.00105 -0.00018 -3.12511 D4 -0.02426 0.00004 0.00000 0.00548 0.00831 -0.01594 D5 -0.04107 -0.00061 0.00000 0.00470 0.00562 -0.03546 D6 3.11168 -0.00053 0.00000 -0.00171 -0.00060 3.11108 D7 -3.13402 -0.00004 0.00000 -0.00439 -0.00561 -3.13964 D8 0.01873 0.00004 0.00000 -0.01080 -0.01183 0.00689 D9 -2.95552 0.00324 0.00000 0.02991 0.02560 -2.92992 D10 0.01818 0.00002 0.00000 -0.00437 -0.00651 0.01167 D11 0.13950 0.00274 0.00000 0.03827 0.03598 0.17547 D12 3.11319 -0.00049 0.00000 0.00398 0.00387 3.11706 D13 -0.04108 -0.00061 0.00000 0.00474 0.00566 -0.03542 D14 3.11169 -0.00053 0.00000 -0.00171 -0.00060 3.11109 D15 -3.13402 -0.00004 0.00000 -0.00441 -0.00562 -3.13965 D16 0.01874 0.00004 0.00000 -0.01086 -0.01188 0.00686 D17 -2.95548 0.00324 0.00000 0.02968 0.02538 -2.93009 D18 0.01814 0.00002 0.00000 -0.00439 -0.00648 0.01166 D19 0.13954 0.00273 0.00000 0.03810 0.03581 0.17535 D20 3.11316 -0.00049 0.00000 0.00403 0.00394 3.11710 D21 0.00725 0.00009 0.00000 -0.00167 -0.00186 0.00539 D22 -3.13016 0.00009 0.00000 -0.00559 -0.00589 -3.13605 D23 3.13724 -0.00001 0.00000 0.00417 0.00427 3.14151 D24 -0.00016 -0.00001 0.00000 0.00025 0.00023 0.00007 D25 0.01130 0.00015 0.00000 -0.00100 -0.00103 0.01027 D26 -3.13434 0.00015 0.00000 0.00303 0.00290 -3.13144 D27 -3.13434 0.00015 0.00000 0.00301 0.00289 -3.13146 D28 0.00320 0.00015 0.00000 0.00703 0.00681 0.01001 D29 0.00725 0.00009 0.00000 -0.00162 -0.00181 0.00543 D30 3.13726 -0.00001 0.00000 0.00418 0.00427 3.14152 D31 -3.13016 0.00009 0.00000 -0.00556 -0.00587 -3.13603 D32 -0.00015 -0.00001 0.00000 0.00024 0.00021 0.00007 D33 -0.00723 0.00003 0.00000 0.00206 0.00281 -0.00442 D34 -2.39608 0.01942 0.00000 0.36863 0.34742 -2.04866 D35 2.97809 -0.00260 0.00000 -0.01340 -0.00702 2.97107 D36 0.58924 0.01679 0.00000 0.35316 0.33759 0.92683 D37 -0.00718 0.00002 0.00000 0.00208 0.00278 -0.00440 D38 -2.39595 0.01942 0.00000 0.36826 0.34714 -2.04880 D39 2.97810 -0.00260 0.00000 -0.01325 -0.00692 2.97118 D40 0.58934 0.01679 0.00000 0.35294 0.33744 0.92678 Item Value Threshold Converged? Maximum Force 0.021269 0.000450 NO RMS Force 0.006826 0.000300 NO Maximum Displacement 0.840032 0.001800 NO RMS Displacement 0.164611 0.001200 NO Predicted change in Energy=-8.466983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388351 -0.701181 0.102913 2 6 0 0.092324 0.655959 -0.102964 3 6 0 -0.880117 1.716868 -0.167967 4 6 0 -2.244559 1.482122 -0.083060 5 6 0 -2.724266 0.127687 0.083606 6 6 0 -1.811733 -0.913522 0.168198 7 6 0 0.571560 -1.614482 0.170288 8 6 0 1.413785 0.761428 -0.170683 9 1 0 -0.427830 2.712945 -0.294963 10 1 0 -3.016019 2.261837 -0.133337 11 1 0 -3.814483 0.007371 0.134126 12 1 0 -2.087127 -1.972220 0.295152 13 1 0 0.551456 -2.647533 0.145536 14 1 0 2.048513 1.576852 -0.146143 15 8 0 2.965325 -0.827044 1.219272 16 8 0 2.777778 -1.356882 -1.220038 17 16 0 2.141553 -0.833722 -0.000317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454394 0.000000 3 C 2.482372 1.440623 0.000000 4 C 2.871742 2.478702 1.387089 0.000000 5 C 2.478688 2.871770 2.447381 1.446510 0.000000 6 C 1.440613 2.482384 2.810670 2.447361 1.387079 7 C 1.326684 2.336501 3.649613 4.193288 3.728959 8 C 2.337044 1.327392 2.484927 3.729686 4.194015 9 H 3.437458 2.130403 1.101300 2.204616 3.478576 10 H 3.967357 3.498794 2.204601 1.098014 2.164898 11 H 3.498771 3.967369 3.409420 2.164884 1.097998 12 H 2.130337 3.437416 3.909057 3.478549 2.204610 13 H 2.161791 3.344490 4.603877 4.992394 4.293720 14 H 3.345111 2.162540 2.932056 4.294580 4.993224 15 O 3.536841 3.493099 4.814908 5.845614 5.879855 16 O 3.493496 3.537096 4.892339 5.880180 5.846017 17 S 2.535476 2.535553 3.957791 4.960641 4.960600 6 7 8 9 10 6 C 0.000000 7 C 2.484238 0.000000 8 C 3.650242 2.543728 0.000000 9 H 3.909088 4.465632 2.686152 0.000000 10 H 3.409418 5.290441 4.677156 2.632174 0.000000 11 H 2.204589 4.676440 5.291153 4.355877 2.406595 12 H 1.101273 2.685551 4.466119 5.005225 4.355879 13 H 2.931206 1.033543 3.530527 5.466970 6.075077 14 H 4.604592 3.530741 1.033633 2.728576 5.110660 15 O 4.892087 2.729567 2.619636 5.132050 6.866383 16 O 4.815327 2.620450 2.729260 5.262621 6.916945 17 S 3.957681 1.761695 1.761583 4.389464 6.016704 11 12 13 14 15 11 H 0.000000 12 H 2.632198 0.000000 13 H 5.109801 2.727738 0.000000 14 H 6.075898 5.467556 4.491289 0.000000 15 O 6.916616 5.262385 3.208403 2.912666 0.000000 16 O 6.866793 5.132420 2.913259 3.208095 2.503225 17 S 6.016634 4.389216 2.416525 2.416772 1.471748 16 17 16 O 0.000000 17 S 1.471801 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621319 -0.725286 0.052558 2 6 0 -0.621257 0.725304 -0.052566 3 6 0 -1.892072 1.403610 -0.070548 4 6 0 -3.099881 0.722571 -0.033130 5 6 0 -3.099928 -0.722423 0.033078 6 6 0 -1.892163 -1.403519 0.070493 7 6 0 0.588409 -1.269128 0.082295 8 6 0 0.589192 1.269268 -0.082320 9 1 0 -1.798244 2.499730 -0.121329 10 1 0 -4.087374 1.202363 -0.050170 11 1 0 -4.087441 -1.202142 0.050106 12 1 0 -1.798341 -2.499613 0.121260 13 1 0 0.914332 -2.245524 -0.010628 14 1 0 0.915283 2.245716 0.010479 15 8 0 2.581830 0.195461 1.236325 16 8 0 2.582242 -0.195372 -1.236201 17 16 0 1.807707 -0.000227 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6983910 0.6806597 0.6080251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1903014112 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996066 -0.088620 0.000011 0.000023 Ang= -10.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.104331612346E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023959410 -0.017800870 -0.000884736 2 6 -0.006537098 0.029092382 0.000838579 3 6 -0.042532506 0.017105560 -0.000612632 4 6 0.040908246 0.011316126 -0.002944274 5 6 0.024670204 -0.034536707 0.002933772 6 6 -0.043888629 0.013506346 0.000626510 7 6 0.026969973 0.000747453 -0.004182932 8 6 0.019461293 -0.017588003 0.004188028 9 1 -0.009223964 -0.001111684 0.000548922 10 1 0.008568316 0.000288495 -0.000369826 11 1 0.006468371 -0.005618485 0.000368075 12 1 -0.006479747 0.006657219 -0.000544959 13 1 -0.007558447 -0.024926897 0.006506180 14 1 0.009748298 0.024052231 -0.006498780 15 8 -0.017820696 -0.001975669 -0.017648077 16 8 -0.012684017 0.012684341 0.017709368 17 16 0.033889811 -0.011891837 -0.000033218 ------------------------------------------------------------------- Cartesian Forces: Max 0.043888629 RMS 0.017365196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042819764 RMS 0.011495838 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.05D-02 DEPred=-8.47D-02 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.03D+00 DXMaxT set to 1.20D+00 ITU= 0 1 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01680 0.01725 0.01925 0.02078 0.02120 Eigenvalues --- 0.02132 0.02169 0.02208 0.02240 0.02730 Eigenvalues --- 0.02989 0.03112 0.03473 0.04566 0.07545 Eigenvalues --- 0.11066 0.14770 0.15684 0.15993 0.16000 Eigenvalues --- 0.16000 0.17473 0.22000 0.22376 0.24100 Eigenvalues --- 0.24636 0.26428 0.32502 0.33654 0.33727 Eigenvalues --- 0.33804 0.34100 0.34896 0.35098 0.35202 Eigenvalues --- 0.39757 0.41908 0.45212 0.45721 0.47156 Eigenvalues --- 0.47640 0.51467 0.56006 0.72467 1.10831 RFO step: Lambda=-3.41460382D-02 EMin= 1.67985498D-02 Quartic linear search produced a step of -0.20355. Iteration 1 RMS(Cart)= 0.07246364 RMS(Int)= 0.00342577 Iteration 2 RMS(Cart)= 0.00330534 RMS(Int)= 0.00166029 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00166028 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74841 0.03813 0.02357 0.12629 0.14723 2.89564 R2 2.72236 0.01443 0.00468 0.03491 0.03937 2.76173 R3 2.50707 0.02745 -0.00156 0.07681 0.07443 2.58149 R4 2.72238 0.01435 0.00468 0.03482 0.03928 2.76166 R5 2.50841 0.02654 -0.00184 0.07503 0.07236 2.58077 R6 2.62122 -0.04282 -0.01562 -0.06933 -0.08469 2.53653 R7 2.08115 -0.00486 -0.00513 -0.01599 -0.02112 2.06003 R8 2.73351 0.01629 0.00416 0.02974 0.03439 2.76790 R9 2.07495 -0.00580 -0.00271 -0.01094 -0.01365 2.06129 R10 2.62120 -0.04282 -0.01562 -0.06932 -0.08467 2.53652 R11 2.07492 -0.00579 -0.00271 -0.01092 -0.01362 2.06129 R12 2.08110 -0.00484 -0.00512 -0.01594 -0.02106 2.06004 R13 1.95311 0.02491 0.01925 0.08063 0.09988 2.05299 R14 3.32912 0.00979 0.01386 -0.06248 -0.04703 3.28209 R15 1.95328 0.02481 0.01920 0.08042 0.09963 2.05291 R16 3.32891 0.00992 0.01394 -0.06255 -0.04702 3.28189 R17 2.78120 -0.02461 -0.00293 -0.07470 -0.07764 2.70356 R18 2.78130 -0.02467 -0.00295 -0.07482 -0.07777 2.70353 A1 2.06065 -0.00430 -0.00017 -0.00565 -0.00617 2.05448 A2 1.99373 -0.00435 -0.00511 -0.01602 -0.02183 1.97190 A3 2.22827 0.00867 0.00521 0.02163 0.02790 2.25617 A4 2.06063 -0.00428 -0.00016 -0.00560 -0.00612 2.05451 A5 1.99367 -0.00427 -0.00510 -0.01588 -0.02168 1.97199 A6 2.22835 0.00858 0.00520 0.02144 0.02770 2.25605 A7 2.13720 -0.00812 -0.00866 -0.03205 -0.04089 2.09631 A8 1.97583 0.01232 0.01756 0.06459 0.08223 2.05806 A9 2.17015 -0.00420 -0.00891 -0.03257 -0.04139 2.12875 A10 2.08488 0.01245 0.00879 0.03747 0.04678 2.13165 A11 2.17504 -0.01279 -0.01371 -0.05371 -0.06768 2.10737 A12 2.02326 0.00034 0.00492 0.01623 0.02090 2.04416 A13 2.08486 0.01244 0.00879 0.03747 0.04678 2.13164 A14 2.02326 0.00034 0.00492 0.01624 0.02090 2.04416 A15 2.17506 -0.01278 -0.01372 -0.05371 -0.06769 2.10738 A16 2.13721 -0.00814 -0.00866 -0.03205 -0.04089 2.09631 A17 1.97578 0.01234 0.01758 0.06465 0.08231 2.05808 A18 2.17019 -0.00420 -0.00893 -0.03262 -0.04146 2.12873 A19 2.30877 -0.00599 -0.02019 -0.08014 -0.10098 2.20779 A20 1.91219 -0.00153 0.00953 -0.02898 -0.01730 1.89489 A21 2.04653 0.00783 0.01137 0.10562 0.11552 2.16205 A22 2.30878 -0.00613 -0.02015 -0.08036 -0.10116 2.20763 A23 1.91177 -0.00127 0.00961 -0.02835 -0.01661 1.89516 A24 2.04695 0.00770 0.01126 0.10521 0.11499 2.16195 A25 1.61331 0.01143 -0.00895 0.08934 0.07749 1.69080 A26 1.88384 0.00017 -0.03491 0.10951 0.07169 1.95554 A27 1.88312 0.00024 -0.03475 0.11011 0.07243 1.95555 A28 2.03353 0.00281 -0.04172 0.03389 -0.00505 2.02848 A29 3.91737 0.00299 -0.07663 0.14340 0.06664 3.98402 A30 3.91665 0.00305 -0.07647 0.14401 0.06738 3.98404 A31 3.99756 0.00705 -0.04071 0.11422 0.08257 4.08012 A32 3.99865 0.00697 -0.04097 0.11323 0.08129 4.07994 D1 0.04896 -0.00129 0.00176 0.01053 0.01195 0.06090 D2 -3.12506 -0.00035 0.00003 0.00977 0.00958 -3.11548 D3 -3.12511 -0.00034 0.00004 0.00982 0.00964 -3.11546 D4 -0.01594 0.00060 -0.00169 0.00906 0.00728 -0.00866 D5 -0.03546 0.00099 -0.00114 -0.00721 -0.00800 -0.04345 D6 3.11108 0.00069 0.00012 -0.00215 -0.00169 3.10939 D7 -3.13964 0.00022 0.00114 -0.00550 -0.00405 3.13949 D8 0.00689 -0.00007 0.00241 -0.00044 0.00226 0.00915 D9 -2.92992 -0.00336 -0.00521 0.00161 -0.00511 -2.93503 D10 0.01167 -0.00042 0.00132 -0.00673 -0.00535 0.00632 D11 0.17547 -0.00264 -0.00732 0.00011 -0.00868 0.16679 D12 3.11706 0.00030 -0.00079 -0.00823 -0.00892 3.10814 D13 -0.03542 0.00099 -0.00115 -0.00725 -0.00805 -0.04346 D14 3.11109 0.00069 0.00012 -0.00217 -0.00171 3.10939 D15 -3.13965 0.00022 0.00114 -0.00549 -0.00404 3.13950 D16 0.00686 -0.00007 0.00242 -0.00041 0.00230 0.00916 D17 -2.93009 -0.00337 -0.00517 0.00175 -0.00494 -2.93503 D18 0.01166 -0.00042 0.00132 -0.00666 -0.00530 0.00636 D19 0.17535 -0.00264 -0.00729 0.00020 -0.00856 0.16679 D20 3.11710 0.00031 -0.00080 -0.00821 -0.00893 3.10817 D21 0.00539 -0.00002 0.00038 0.00168 0.00207 0.00746 D22 -3.13605 -0.00018 0.00120 0.00431 0.00534 -3.13071 D23 3.14151 0.00036 -0.00087 -0.00370 -0.00418 3.13733 D24 0.00007 0.00019 -0.00005 -0.00108 -0.00091 -0.00085 D25 0.01027 -0.00019 0.00021 0.00207 0.00224 0.01251 D26 -3.13144 -0.00004 -0.00059 -0.00035 -0.00094 -3.13239 D27 -3.13146 -0.00004 -0.00059 -0.00034 -0.00092 -3.13238 D28 0.01001 0.00011 -0.00139 -0.00276 -0.00410 0.00591 D29 0.00543 -0.00002 0.00037 0.00164 0.00202 0.00746 D30 3.14152 0.00036 -0.00087 -0.00372 -0.00419 3.13733 D31 -3.13603 -0.00018 0.00119 0.00429 0.00531 -3.13072 D32 0.00007 0.00019 -0.00004 -0.00107 -0.00091 -0.00084 D33 -0.00442 0.00013 -0.00057 0.00246 0.00196 -0.00245 D34 -2.04866 0.00301 -0.07072 0.13167 0.06092 -1.98774 D35 2.97107 0.00098 0.00143 -0.02577 -0.02573 2.94534 D36 0.92683 0.00385 -0.06872 0.10343 0.03322 0.96005 D37 -0.00440 0.00014 -0.00057 0.00238 0.00190 -0.00250 D38 -2.04880 0.00301 -0.07066 0.13186 0.06114 -1.98766 D39 2.97118 0.00097 0.00141 -0.02591 -0.02587 2.94531 D40 0.92678 0.00385 -0.06869 0.10357 0.03337 0.96015 Item Value Threshold Converged? Maximum Force 0.042820 0.000450 NO RMS Force 0.011496 0.000300 NO Maximum Displacement 0.280798 0.001800 NO RMS Displacement 0.071631 0.001200 NO Predicted change in Energy=-2.376187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395676 -0.738014 0.117985 2 6 0 0.109843 0.689115 -0.118050 3 6 0 -0.882830 1.759631 -0.183679 4 6 0 -2.190531 1.472051 -0.089260 5 6 0 -2.675954 0.101758 0.089719 6 6 0 -1.840901 -0.944906 0.183899 7 6 0 0.613536 -1.655489 0.194632 8 6 0 1.471143 0.766821 -0.194956 9 1 0 -0.524710 2.780084 -0.320776 10 1 0 -2.940725 2.261790 -0.147072 11 1 0 -3.755988 -0.039603 0.147741 12 1 0 -2.205028 -1.963236 0.320997 13 1 0 0.506833 -2.736480 0.176591 14 1 0 2.068453 1.674047 -0.176954 15 8 0 2.886095 -0.953955 1.206796 16 8 0 2.795745 -1.208290 -1.207646 17 16 0 2.128505 -0.828839 -0.000350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532305 0.000000 3 C 2.562529 1.461408 0.000000 4 C 2.854618 2.430132 1.342275 0.000000 5 C 2.430162 2.854615 2.457353 1.464708 0.000000 6 C 1.461446 2.562538 2.892670 2.457344 1.342271 7 C 1.366068 2.418396 3.747702 4.210094 3.730908 8 C 2.418155 1.365682 2.554796 3.730466 4.209722 9 H 3.547700 2.194518 1.090123 2.130613 3.459738 10 H 3.942887 3.432218 2.118594 1.090789 2.189043 11 H 3.432253 3.942883 3.406189 2.189046 1.090790 12 H 2.194570 3.547725 3.982793 3.459728 2.130601 13 H 2.193586 3.461086 4.719743 5.005815 4.265358 14 H 3.460775 2.193106 2.952531 4.264674 5.005258 15 O 3.464413 3.487473 4.847862 5.773855 5.770510 16 O 3.487638 3.464308 4.836215 5.770439 5.773983 17 S 2.528585 2.528445 3.975164 4.894495 4.894584 6 7 8 9 10 6 C 0.000000 7 C 2.555250 0.000000 8 C 3.747422 2.599010 0.000000 9 H 3.982789 4.608205 2.837690 0.000000 10 H 3.406179 5.300435 4.658520 2.477081 0.000000 11 H 2.118594 4.658973 5.300062 4.314081 2.459263 12 H 1.090128 2.838129 4.607998 5.072910 4.314068 13 H 2.953242 1.086395 3.652542 5.634176 6.080552 14 H 4.719341 3.652488 1.086353 2.822853 5.043630 15 O 4.836412 2.584792 2.632122 5.283003 6.791599 16 O 4.848118 2.632186 2.584797 5.264892 6.787736 17 S 3.975374 1.736807 1.736700 4.490718 5.938907 11 12 13 14 15 11 H 0.000000 12 H 2.477067 0.000000 13 H 5.044365 2.823641 0.000000 14 H 6.079979 5.633864 4.692164 0.000000 15 O 6.787850 5.265246 3.146364 3.080536 0.000000 16 O 6.791768 5.283410 3.080681 3.146291 2.429481 17 S 5.939031 4.491061 2.510025 2.509828 1.430664 16 17 16 O 0.000000 17 S 1.430648 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619292 -0.766062 0.015854 2 6 0 -0.619217 0.765915 -0.015850 3 6 0 -1.912330 1.446305 0.009468 4 6 0 -3.048996 0.732379 0.008388 5 6 0 -3.049098 -0.732233 -0.008401 6 6 0 -1.912526 -1.446303 -0.009469 7 6 0 0.638315 -1.299482 0.021455 8 6 0 0.638039 1.299174 -0.021432 9 1 0 -1.915434 2.536390 0.018043 10 1 0 -4.019803 1.229653 0.016954 11 1 0 -4.019972 -1.229376 -0.016972 12 1 0 -1.915794 -2.536392 -0.018044 13 1 0 0.898639 -2.342218 -0.137247 14 1 0 0.898185 2.341908 0.137293 15 8 0 2.546140 -0.027418 1.214437 16 8 0 2.546176 0.027574 -1.214422 17 16 0 1.790392 0.000039 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6320695 0.6942150 0.6121898 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1650881117 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999158 -0.041037 -0.000010 -0.000020 Ang= -4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.110826806016E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018186460 -0.009056633 -0.004269379 2 6 0.019448987 -0.004483644 0.004289968 3 6 0.011217055 -0.003691284 -0.001855597 4 6 -0.008762316 -0.002302046 0.000538944 5 6 -0.005356393 0.007310584 -0.000537624 6 6 0.011102128 -0.004212559 0.001854060 7 6 -0.034565259 0.017831580 -0.016753353 8 6 -0.037677276 0.007948480 0.016726409 9 1 0.001980209 -0.000234231 0.000080351 10 1 -0.001875336 -0.000212403 0.000369952 11 1 -0.001322677 0.001345384 -0.000369892 12 1 0.001691631 -0.001062780 -0.000081071 13 1 0.001259397 0.004986842 0.007371891 14 1 -0.002117976 -0.004632290 -0.007373271 15 8 0.006552901 0.003273742 0.018492720 16 8 0.003033128 -0.006661911 -0.018506155 17 16 0.017205339 -0.006146830 0.000022047 ------------------------------------------------------------------- Cartesian Forces: Max 0.037677276 RMS 0.010988234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027209118 RMS 0.006429758 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.00D-02 DEPred=-2.38D-02 R= 4.22D-01 Trust test= 4.22D-01 RLast= 4.74D-01 DXMaxT set to 1.20D+00 ITU= 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01689 0.01723 0.01942 0.02082 0.02127 Eigenvalues --- 0.02135 0.02180 0.02218 0.02236 0.02835 Eigenvalues --- 0.03259 0.03421 0.04615 0.05019 0.09122 Eigenvalues --- 0.10760 0.15500 0.15620 0.15954 0.15999 Eigenvalues --- 0.16000 0.16491 0.22000 0.22408 0.24068 Eigenvalues --- 0.24615 0.26121 0.32956 0.33654 0.33738 Eigenvalues --- 0.33804 0.34063 0.35098 0.35269 0.35326 Eigenvalues --- 0.39757 0.42187 0.45170 0.45747 0.47639 Eigenvalues --- 0.49447 0.51674 0.59431 0.74562 1.11659 RFO step: Lambda=-5.58486066D-03 EMin= 1.68896162D-02 Quartic linear search produced a step of -0.32981. Iteration 1 RMS(Cart)= 0.03979816 RMS(Int)= 0.00154046 Iteration 2 RMS(Cart)= 0.00142607 RMS(Int)= 0.00083489 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00083489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89564 -0.01125 -0.04856 0.01553 -0.03326 2.86237 R2 2.76173 -0.00495 -0.01298 0.00940 -0.00348 2.75825 R3 2.58149 -0.02721 -0.02455 -0.01743 -0.04217 2.53932 R4 2.76166 -0.00489 -0.01295 0.00942 -0.00344 2.75822 R5 2.58077 -0.02680 -0.02386 -0.01762 -0.04168 2.53909 R6 2.53653 0.00921 0.02793 -0.02301 0.00482 2.54135 R7 2.06003 0.00042 0.00697 -0.00523 0.00174 2.06177 R8 2.76790 -0.00329 -0.01134 0.01062 -0.00093 2.76697 R9 2.06129 0.00112 0.00450 -0.00455 -0.00004 2.06125 R10 2.53652 0.00922 0.02793 -0.02300 0.00482 2.54135 R11 2.06129 0.00112 0.00449 -0.00454 -0.00004 2.06125 R12 2.06004 0.00042 0.00695 -0.00522 0.00173 2.06177 R13 2.05299 -0.00521 -0.03294 0.01652 -0.01642 2.03657 R14 3.28209 0.00914 0.01551 0.04599 0.06184 3.34393 R15 2.05291 -0.00516 -0.03286 0.01651 -0.01635 2.03657 R16 3.28189 0.00915 0.01551 0.04608 0.06193 3.34381 R17 2.70356 0.01879 0.02561 -0.00406 0.02154 2.72510 R18 2.70353 0.01880 0.02565 -0.00412 0.02153 2.72506 A1 2.05448 0.00177 0.00204 0.00067 0.00269 2.05717 A2 1.97190 0.00243 0.00720 -0.00669 0.00011 1.97201 A3 2.25617 -0.00417 -0.00920 0.00742 -0.00217 2.25400 A4 2.05451 0.00177 0.00202 0.00067 0.00267 2.05718 A5 1.97199 0.00238 0.00715 -0.00671 0.00004 1.97203 A6 2.25605 -0.00411 -0.00914 0.00745 -0.00208 2.25397 A7 2.09631 0.00147 0.01348 -0.00851 0.00488 2.10119 A8 2.05806 -0.00274 -0.02712 0.01152 -0.01560 2.04246 A9 2.12875 0.00127 0.01365 -0.00288 0.01077 2.13953 A10 2.13165 -0.00321 -0.01543 0.00894 -0.00685 2.12480 A11 2.10737 0.00320 0.02232 -0.00923 0.01327 2.12063 A12 2.04416 0.00001 -0.00689 0.00030 -0.00642 2.03774 A13 2.13164 -0.00320 -0.01543 0.00896 -0.00684 2.12480 A14 2.04416 0.00001 -0.00689 0.00030 -0.00642 2.03774 A15 2.10738 0.00319 0.02232 -0.00923 0.01326 2.12064 A16 2.09631 0.00148 0.01349 -0.00851 0.00488 2.10119 A17 2.05808 -0.00275 -0.02715 0.01152 -0.01562 2.04246 A18 2.12873 0.00127 0.01367 -0.00288 0.01080 2.13953 A19 2.20779 -0.00192 0.03330 -0.01091 0.02127 2.22907 A20 1.89489 0.00560 0.00570 0.02956 0.03489 1.92977 A21 2.16205 -0.00298 -0.03810 -0.00421 -0.04403 2.11801 A22 2.20763 -0.00184 0.03336 -0.01090 0.02135 2.22897 A23 1.89516 0.00548 0.00548 0.02963 0.03472 1.92989 A24 2.16195 -0.00294 -0.03793 -0.00430 -0.04395 2.11800 A25 1.69080 -0.01589 -0.02556 -0.04556 -0.06990 1.62091 A26 1.95554 -0.00632 -0.02364 -0.03906 -0.06179 1.89374 A27 1.95555 -0.00632 -0.02389 -0.03884 -0.06181 1.89375 A28 2.02848 0.00597 0.00167 0.01285 0.01576 2.04424 A29 3.98402 -0.00035 -0.02198 -0.02621 -0.04604 3.93798 A30 3.98404 -0.00035 -0.02222 -0.02598 -0.04605 3.93799 A31 4.08012 -0.01250 -0.02723 -0.04547 -0.07158 4.00854 A32 4.07994 -0.01249 -0.02681 -0.04580 -0.07149 4.00845 D1 0.06090 -0.00151 -0.00394 -0.04615 -0.05067 0.01023 D2 -3.11548 -0.00067 -0.00316 -0.00762 -0.01112 -3.12660 D3 -3.11546 -0.00067 -0.00318 -0.00762 -0.01114 -3.12661 D4 -0.00866 0.00017 -0.00240 0.03091 0.02841 0.01975 D5 -0.04345 0.00109 0.00264 0.03343 0.03651 -0.00694 D6 3.10939 0.00059 0.00056 0.02138 0.02224 3.13163 D7 3.13949 -0.00010 0.00134 -0.01203 -0.01049 3.12900 D8 0.00915 -0.00059 -0.00074 -0.02407 -0.02476 -0.01561 D9 -2.93503 -0.00367 0.00169 -0.10015 -0.10039 -3.03543 D10 0.00632 -0.00013 0.00176 -0.02252 -0.02095 -0.01463 D11 0.16679 -0.00254 0.00286 -0.05631 -0.05520 0.11159 D12 3.10814 0.00100 0.00294 0.02132 0.02424 3.13239 D13 -0.04346 0.00109 0.00265 0.03343 0.03652 -0.00694 D14 3.10939 0.00059 0.00056 0.02138 0.02225 3.13164 D15 3.13950 -0.00010 0.00133 -0.01203 -0.01049 3.12900 D16 0.00916 -0.00059 -0.00076 -0.02407 -0.02477 -0.01561 D17 -2.93503 -0.00367 0.00163 -0.10015 -0.10046 -3.03548 D18 0.00636 -0.00013 0.00175 -0.02256 -0.02101 -0.01465 D19 0.16679 -0.00254 0.00282 -0.05632 -0.05525 0.11154 D20 3.10817 0.00100 0.00294 0.02127 0.02420 3.13237 D21 0.00746 -0.00023 -0.00068 -0.00664 -0.00731 0.00015 D22 -3.13071 -0.00047 -0.00176 -0.01275 -0.01461 3.13786 D23 3.13733 0.00026 0.00138 0.00600 0.00760 -3.13825 D24 -0.00085 0.00002 0.00030 -0.00011 0.00031 -0.00054 D25 0.01251 -0.00035 -0.00074 -0.00808 -0.00893 0.00358 D26 -3.13239 -0.00012 0.00031 -0.00219 -0.00192 -3.13430 D27 -3.13238 -0.00012 0.00030 -0.00220 -0.00193 -3.13431 D28 0.00591 0.00012 0.00135 0.00369 0.00509 0.01100 D29 0.00746 -0.00023 -0.00067 -0.00664 -0.00730 0.00016 D30 3.13733 0.00026 0.00138 0.00600 0.00761 -3.13825 D31 -3.13072 -0.00047 -0.00175 -0.01275 -0.01461 3.13786 D32 -0.00084 0.00002 0.00030 -0.00012 0.00030 -0.00054 D33 -0.00245 0.00004 -0.00065 0.00876 0.00817 0.00572 D34 -1.98774 -0.00054 -0.02009 -0.01226 -0.03377 -2.02151 D35 2.94534 0.00358 0.00849 0.08280 0.09012 3.03546 D36 0.96005 0.00300 -0.01096 0.06178 0.04817 1.00822 D37 -0.00250 0.00005 -0.00063 0.00882 0.00825 0.00575 D38 -1.98766 -0.00055 -0.02016 -0.01218 -0.03376 -2.02143 D39 2.94531 0.00359 0.00853 0.08284 0.09020 3.03551 D40 0.96015 0.00299 -0.01101 0.06185 0.04819 1.00834 Item Value Threshold Converged? Maximum Force 0.027209 0.000450 NO RMS Force 0.006430 0.000300 NO Maximum Displacement 0.212150 0.001800 NO RMS Displacement 0.039779 0.001200 NO Predicted change in Energy=-6.126336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400100 -0.731038 0.090254 2 6 0 0.102013 0.686564 -0.090335 3 6 0 -0.887817 1.756642 -0.164975 4 6 0 -2.200478 1.476109 -0.082674 5 6 0 -2.686207 0.104795 0.083163 6 6 0 -1.842799 -0.939468 0.165193 7 6 0 0.592418 -1.633822 0.164802 8 6 0 1.441358 0.763334 -0.165171 9 1 0 -0.510657 2.773303 -0.285510 10 1 0 -2.955472 2.261753 -0.132853 11 1 0 -3.767384 -0.030433 0.133568 12 1 0 -2.189655 -1.966862 0.285721 13 1 0 0.505731 -2.707410 0.201522 14 1 0 2.049665 1.652183 -0.202002 15 8 0 2.955949 -0.866288 1.206167 16 8 0 2.794823 -1.320555 -1.206927 17 16 0 2.166424 -0.842321 -0.000326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514703 0.000000 3 C 2.547855 1.459590 0.000000 4 C 2.853553 2.434113 1.344824 0.000000 5 C 2.434122 2.853546 2.454461 1.464218 0.000000 6 C 1.459602 2.547855 2.879238 2.454461 1.344824 7 C 1.343751 2.385326 3.714175 4.187264 3.711985 8 C 2.385238 1.343629 2.532137 3.711849 4.187139 9 H 3.526163 2.183560 1.091044 2.139942 3.462639 10 H 3.941637 3.439658 2.128701 1.090766 2.184407 11 H 3.439669 3.941630 3.402157 2.184404 1.090766 12 H 2.183569 3.526163 3.970188 3.462641 2.139944 13 H 2.176914 3.430339 4.690848 4.990607 4.255699 14 H 3.430234 2.176749 2.939572 4.255462 4.990412 15 O 3.539296 3.498173 4.851219 5.808328 5.834215 16 O 3.498249 3.539284 4.910870 5.834236 5.808412 17 S 2.570532 2.570483 4.013740 4.944870 4.944899 6 7 8 9 10 6 C 0.000000 7 C 2.532273 0.000000 8 C 3.714076 2.564359 0.000000 9 H 3.970189 4.565337 2.804428 0.000000 10 H 3.402159 5.277464 4.645258 2.502421 0.000000 11 H 2.128702 4.645396 5.277338 4.317734 2.446282 12 H 1.091044 2.804543 4.565252 5.061077 4.317739 13 H 2.939818 1.077708 3.613298 5.595395 6.065007 14 H 4.690709 3.613300 1.077704 2.796270 5.042594 15 O 4.910902 2.694407 2.613469 5.243002 6.820741 16 O 4.851338 2.613497 2.694387 5.341805 6.859480 17 S 4.013814 1.769530 1.769470 4.507863 5.990548 11 12 13 14 15 11 H 0.000000 12 H 2.502427 0.000000 13 H 5.042849 2.796534 0.000000 14 H 6.064805 5.595283 4.642479 0.000000 15 O 6.859469 5.341883 3.225307 3.024398 0.000000 16 O 6.820843 5.243160 3.024407 3.225261 2.460761 17 S 5.990590 4.507975 2.505434 2.505365 1.442063 16 17 16 O 0.000000 17 S 1.442040 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633188 -0.756833 0.028715 2 6 0 -0.633164 0.756781 -0.028729 3 6 0 -1.923457 1.438819 -0.048005 4 6 0 -3.067142 0.731763 -0.023367 5 6 0 -3.067175 -0.731709 0.023374 6 6 0 -1.923522 -1.438818 0.047999 7 6 0 0.603784 -1.280797 0.060816 8 6 0 0.603704 1.280675 -0.060840 9 1 0 -1.907359 2.529281 -0.079787 10 1 0 -4.041113 1.222728 -0.033685 11 1 0 -4.041169 -1.222626 0.033700 12 1 0 -1.907470 -2.529280 0.079778 13 1 0 0.880508 -2.321256 0.012626 14 1 0 0.880348 2.321153 -0.012696 15 8 0 2.575314 0.141908 1.222197 16 8 0 2.575377 -0.141855 -1.222147 17 16 0 1.823230 0.000018 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6454613 0.6824093 0.6047582 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5643057110 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 0.030428 0.000001 0.000000 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.168075618540E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003688528 -0.001489235 0.000725054 2 6 0.003663728 -0.001193996 -0.000715935 3 6 0.006001580 0.000329825 0.000473002 4 6 -0.004761025 -0.001194790 0.000653297 5 6 -0.002947247 0.003925985 -0.000652617 6 6 0.004475606 -0.004038123 -0.000474331 7 6 -0.000477078 0.002542051 -0.004034877 8 6 -0.001822500 -0.001644573 0.004019522 9 1 0.000180103 -0.000118077 -0.000150708 10 1 -0.000616919 0.000261690 -0.000211184 11 1 -0.000644059 0.000184499 0.000211452 12 1 0.000214746 -0.000021482 0.000150732 13 1 -0.000646828 0.000419830 0.003662389 14 1 -0.000753696 0.000088810 -0.003661284 15 8 -0.002420647 -0.001316070 0.004716702 16 8 -0.001045864 0.002543580 -0.004733789 17 16 -0.002088427 0.000720075 0.000022575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001580 RMS 0.002395378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005209067 RMS 0.001623946 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -5.72D-03 DEPred=-6.13D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.0182D+00 9.9822D-01 Trust test= 9.34D-01 RLast= 3.33D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01686 0.01719 0.01930 0.02081 0.02125 Eigenvalues --- 0.02134 0.02177 0.02219 0.02236 0.02460 Eigenvalues --- 0.02763 0.03270 0.04559 0.06212 0.09567 Eigenvalues --- 0.11010 0.15729 0.15873 0.15994 0.16000 Eigenvalues --- 0.16000 0.18987 0.22000 0.22425 0.24069 Eigenvalues --- 0.24640 0.26307 0.32850 0.33654 0.33741 Eigenvalues --- 0.33804 0.34047 0.35098 0.35221 0.35310 Eigenvalues --- 0.39757 0.42147 0.45195 0.46087 0.47640 Eigenvalues --- 0.49932 0.51812 0.55743 0.72799 1.11058 RFO step: Lambda=-2.31134731D-03 EMin= 1.68617537D-02 Quartic linear search produced a step of -0.02276. Iteration 1 RMS(Cart)= 0.02740402 RMS(Int)= 0.00081897 Iteration 2 RMS(Cart)= 0.00086136 RMS(Int)= 0.00023208 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00023208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86237 -0.00035 0.00076 -0.00731 -0.00636 2.85602 R2 2.75825 -0.00090 0.00008 -0.00230 -0.00221 2.75604 R3 2.53932 -0.00483 0.00096 -0.01027 -0.00924 2.53008 R4 2.75822 -0.00088 0.00008 -0.00227 -0.00218 2.75605 R5 2.53909 -0.00468 0.00095 -0.00986 -0.00884 2.53025 R6 2.54135 0.00521 -0.00011 0.01140 0.01128 2.55263 R7 2.06177 -0.00003 -0.00004 0.00095 0.00091 2.06269 R8 2.76697 -0.00050 0.00002 -0.00053 -0.00053 2.76644 R9 2.06125 0.00063 0.00000 0.00150 0.00150 2.06275 R10 2.54135 0.00521 -0.00011 0.01140 0.01128 2.55263 R11 2.06125 0.00063 0.00000 0.00150 0.00150 2.06275 R12 2.06177 -0.00003 -0.00004 0.00095 0.00091 2.06268 R13 2.03657 -0.00024 0.00037 -0.00352 -0.00315 2.03342 R14 3.34393 -0.00336 -0.00141 -0.01094 -0.01248 3.33144 R15 2.03657 -0.00023 0.00037 -0.00347 -0.00310 2.03346 R16 3.34381 -0.00335 -0.00141 -0.01096 -0.01250 3.33131 R17 2.72510 0.00264 -0.00049 0.00806 0.00757 2.73268 R18 2.72506 0.00266 -0.00049 0.00810 0.00761 2.73267 A1 2.05717 0.00056 -0.00006 0.00157 0.00146 2.05863 A2 1.97201 0.00075 0.00000 0.00163 0.00186 1.97387 A3 2.25400 -0.00131 0.00005 -0.00322 -0.00334 2.25065 A4 2.05718 0.00056 -0.00006 0.00156 0.00145 2.05863 A5 1.97203 0.00073 0.00000 0.00159 0.00181 1.97384 A6 2.25397 -0.00129 0.00005 -0.00316 -0.00328 2.25069 A7 2.10119 0.00024 -0.00011 0.00155 0.00149 2.10268 A8 2.04246 -0.00033 0.00036 -0.00420 -0.00387 2.03860 A9 2.13953 0.00010 -0.00025 0.00265 0.00238 2.14191 A10 2.12480 -0.00080 0.00016 -0.00309 -0.00293 2.12187 A11 2.12063 0.00065 -0.00030 0.00475 0.00444 2.12508 A12 2.03774 0.00015 0.00015 -0.00165 -0.00151 2.03624 A13 2.12480 -0.00080 0.00016 -0.00309 -0.00292 2.12188 A14 2.03774 0.00015 0.00015 -0.00165 -0.00151 2.03623 A15 2.12064 0.00065 -0.00030 0.00475 0.00444 2.12508 A16 2.10119 0.00024 -0.00011 0.00156 0.00149 2.10268 A17 2.04246 -0.00034 0.00036 -0.00421 -0.00387 2.03859 A18 2.13953 0.00010 -0.00025 0.00265 0.00239 2.14192 A19 2.22907 0.00001 -0.00048 -0.00152 -0.00254 2.22652 A20 1.92977 -0.00164 -0.00079 -0.00335 -0.00468 1.92509 A21 2.11801 0.00173 0.00100 0.01153 0.01204 2.13005 A22 2.22897 0.00005 -0.00049 -0.00145 -0.00247 2.22650 A23 1.92989 -0.00169 -0.00079 -0.00348 -0.00480 1.92509 A24 2.11800 0.00175 0.00100 0.01157 0.01208 2.13008 A25 1.62091 0.00185 0.00159 0.00358 0.00579 1.62669 A26 1.89374 0.00105 0.00141 0.02553 0.02725 1.92100 A27 1.89375 0.00105 0.00141 0.02557 0.02729 1.92104 A28 2.04424 0.00224 -0.00036 0.03544 0.03489 2.07913 A29 3.93798 0.00329 0.00105 0.06097 0.06214 4.00012 A30 3.93799 0.00329 0.00105 0.06101 0.06218 4.00017 A31 4.00854 0.00172 0.00163 0.01684 0.01757 4.02611 A32 4.00845 0.00172 0.00163 0.01666 0.01739 4.02584 D1 0.01023 0.00005 0.00115 -0.00649 -0.00528 0.00495 D2 -3.12660 -0.00015 0.00025 -0.00244 -0.00213 -3.12873 D3 -3.12661 -0.00015 0.00025 -0.00244 -0.00213 -3.12873 D4 0.01975 -0.00035 -0.00065 0.00161 0.00103 0.02078 D5 -0.00694 -0.00004 -0.00083 0.00487 0.00400 -0.00295 D6 3.13163 0.00002 -0.00051 0.00614 0.00561 3.13724 D7 3.12900 0.00021 0.00024 0.00008 0.00028 3.12928 D8 -0.01561 0.00026 0.00056 0.00134 0.00189 -0.01371 D9 -3.03543 -0.00084 0.00229 -0.06520 -0.06266 -3.09809 D10 -0.01463 0.00028 0.00048 -0.00116 -0.00071 -0.01534 D11 0.11159 -0.00107 0.00126 -0.06059 -0.05910 0.05249 D12 3.13239 0.00005 -0.00055 0.00344 0.00285 3.13524 D13 -0.00694 -0.00004 -0.00083 0.00485 0.00398 -0.00296 D14 3.13164 0.00002 -0.00051 0.00613 0.00560 3.13724 D15 3.12900 0.00021 0.00024 0.00006 0.00027 3.12927 D16 -0.01561 0.00026 0.00056 0.00134 0.00189 -0.01372 D17 -3.03548 -0.00084 0.00229 -0.06514 -0.06261 -3.09809 D18 -0.01465 0.00028 0.00048 -0.00115 -0.00070 -0.01535 D19 0.11154 -0.00107 0.00126 -0.06054 -0.05904 0.05249 D20 3.13237 0.00005 -0.00055 0.00345 0.00286 3.13523 D21 0.00015 0.00001 0.00017 -0.00142 -0.00125 -0.00110 D22 3.13786 0.00009 0.00033 0.00171 0.00207 3.13993 D23 -3.13825 -0.00004 -0.00017 -0.00275 -0.00295 -3.14121 D24 -0.00054 0.00004 -0.00001 0.00037 0.00036 -0.00018 D25 0.00358 0.00000 0.00020 -0.00047 -0.00025 0.00333 D26 -3.13430 -0.00008 0.00004 -0.00347 -0.00342 -3.13772 D27 -3.13431 -0.00008 0.00004 -0.00347 -0.00341 -3.13772 D28 0.01100 -0.00016 -0.00012 -0.00647 -0.00658 0.00442 D29 0.00016 0.00001 0.00017 -0.00143 -0.00126 -0.00111 D30 -3.13825 -0.00004 -0.00017 -0.00276 -0.00296 -3.14121 D31 3.13786 0.00009 0.00033 0.00170 0.00206 3.13992 D32 -0.00054 0.00004 -0.00001 0.00037 0.00036 -0.00018 D33 0.00572 -0.00011 -0.00019 0.00046 0.00028 0.00600 D34 -2.02151 0.00247 0.00077 0.04797 0.04854 -1.97297 D35 3.03546 0.00081 -0.00205 0.05879 0.05712 3.09258 D36 1.00822 0.00339 -0.00110 0.10630 0.10538 1.11360 D37 0.00575 -0.00011 -0.00019 0.00044 0.00027 0.00602 D38 -2.02143 0.00247 0.00077 0.04804 0.04862 -1.97281 D39 3.03551 0.00081 -0.00205 0.05875 0.05707 3.09258 D40 1.00834 0.00339 -0.00110 0.10635 0.10542 1.11375 Item Value Threshold Converged? Maximum Force 0.005209 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.149236 0.001800 NO RMS Displacement 0.027635 0.001200 NO Predicted change in Energy=-1.221707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393004 -0.732080 0.087362 2 6 0 0.108178 0.682983 -0.087454 3 6 0 -0.879399 1.753494 -0.163203 4 6 0 -2.198754 1.475420 -0.081844 5 6 0 -2.684411 0.104180 0.082334 6 6 0 -1.834194 -0.942337 0.163424 7 6 0 0.594171 -1.633558 0.160666 8 6 0 1.442761 0.762105 -0.161057 9 1 0 -0.496735 2.768432 -0.285276 10 1 0 -2.955618 2.260202 -0.134531 11 1 0 -3.766489 -0.029265 0.135250 12 1 0 -2.175625 -1.971876 0.285495 13 1 0 0.501776 -2.702143 0.247000 14 1 0 2.043561 1.650634 -0.247458 15 8 0 2.906333 -0.928006 1.235250 16 8 0 2.795066 -1.241583 -1.236002 17 16 0 2.160195 -0.840116 -0.000337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511339 0.000000 3 C 2.545082 1.458437 0.000000 4 C 2.856995 2.439246 1.350794 0.000000 5 C 2.439242 2.856991 2.457356 1.463939 0.000000 6 C 1.458431 2.545076 2.878511 2.457358 1.350793 7 C 1.338862 2.379940 3.707887 4.186286 3.711465 8 C 2.379986 1.338951 2.524932 3.711566 4.186365 9 H 3.521818 2.180402 1.091527 2.147122 3.466887 10 H 3.945881 3.446256 2.137350 1.091559 2.183807 11 H 3.446250 3.945876 3.406258 2.183804 1.091558 12 H 2.180387 3.521807 3.969876 3.466890 2.147125 13 H 2.169624 3.424304 4.682800 4.985282 4.249042 14 H 3.424365 2.169714 2.925982 4.249160 4.985379 15 O 3.498808 3.489198 4.845397 5.794230 5.800952 16 O 3.489223 3.498926 4.860357 5.801071 5.794287 17 S 2.556988 2.556989 3.999059 4.936475 4.936470 6 7 8 9 10 6 C 0.000000 7 C 2.524827 0.000000 8 C 3.707943 2.561799 0.000000 9 H 3.969879 4.557023 2.793282 0.000000 10 H 3.406262 5.277264 4.646583 2.515379 0.000000 11 H 2.137348 4.646478 5.277343 4.323800 2.443757 12 H 1.091525 2.793173 4.557058 5.061124 4.323806 13 H 2.925861 1.076041 3.612890 5.586371 6.060034 14 H 4.682874 3.612923 1.076062 2.775609 5.037471 15 O 4.860207 2.645492 2.635942 5.249430 6.812007 16 O 4.845409 2.635956 2.645562 5.274471 6.822470 17 S 3.999051 1.762924 1.762854 4.490221 5.983438 11 12 13 14 15 11 H 0.000000 12 H 2.515384 0.000000 13 H 5.037346 2.775473 0.000000 14 H 6.060132 5.586425 4.644164 0.000000 15 O 6.822337 5.274277 3.147394 3.097125 0.000000 16 O 6.812052 5.249386 3.097049 3.147522 2.493551 17 S 5.983431 4.490202 2.505728 2.505696 1.446070 16 17 16 O 0.000000 17 S 1.446066 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623011 -0.755633 0.006078 2 6 0 -0.623030 0.755657 -0.006090 3 6 0 -1.911349 1.439228 -0.008404 4 6 0 -3.062160 0.731944 -0.003302 5 6 0 -3.062137 -0.731981 0.003295 6 6 0 -1.911307 -1.439234 0.008401 7 6 0 0.608493 -1.280666 0.023094 8 6 0 0.608559 1.280716 -0.023116 9 1 0 -1.889498 2.530527 -0.013003 10 1 0 -4.037609 1.221842 -0.003357 11 1 0 -4.037571 -1.221906 0.003347 12 1 0 -1.889416 -2.530530 0.013002 13 1 0 0.878170 -2.322044 -0.002814 14 1 0 0.878230 2.322117 0.002791 15 8 0 2.552277 0.032307 1.246383 16 8 0 2.552381 -0.032414 -1.246328 17 16 0 1.819755 0.000042 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6298875 0.6867359 0.6098720 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8667773083 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019856 0.000001 -0.000001 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.180869590913E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002720048 0.001269227 0.001259682 2 6 -0.002816291 0.000740543 -0.001264685 3 6 -0.001765909 0.000124176 0.000423118 4 6 0.001967409 -0.000331906 -0.000015699 5 6 0.001735343 -0.000981602 0.000015590 6 6 -0.001465429 0.001020486 -0.000423263 7 6 0.001766872 -0.002398883 -0.003416934 8 6 0.002782703 0.000765163 0.003413477 9 1 -0.000623907 -0.000325517 -0.000001951 10 1 0.000430909 0.000086332 -0.000093953 11 1 0.000280227 -0.000338413 0.000093997 12 1 -0.000281833 0.000644567 0.000002398 13 1 -0.000165066 -0.000801018 0.001866366 14 1 0.000364251 0.000717015 -0.001864637 15 8 -0.000921007 0.000013101 -0.001255749 16 8 -0.000722959 0.000581126 0.001251527 17 16 0.002154736 -0.000784397 0.000010716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416934 RMS 0.001369312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078553 RMS 0.000752677 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.28D-03 DEPred=-1.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.0182D+00 7.4108D-01 Trust test= 1.05D+00 RLast= 2.47D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01686 0.01831 0.02019 0.02081 Eigenvalues --- 0.02126 0.02135 0.02177 0.02222 0.02236 Eigenvalues --- 0.02735 0.03263 0.04547 0.06564 0.09425 Eigenvalues --- 0.10885 0.15747 0.15969 0.15997 0.16000 Eigenvalues --- 0.16000 0.19140 0.22000 0.22426 0.24068 Eigenvalues --- 0.24640 0.26232 0.32663 0.33654 0.33744 Eigenvalues --- 0.33804 0.34035 0.35098 0.35217 0.35326 Eigenvalues --- 0.39757 0.42138 0.45312 0.46156 0.47643 Eigenvalues --- 0.51734 0.52469 0.59008 0.76453 1.11074 RFO step: Lambda=-3.19958629D-04 EMin= 1.61899924D-02 Quartic linear search produced a step of 0.10633. Iteration 1 RMS(Cart)= 0.00812357 RMS(Int)= 0.00015392 Iteration 2 RMS(Cart)= 0.00010651 RMS(Int)= 0.00010678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85602 0.00103 -0.00068 0.00263 0.00197 2.85799 R2 2.75604 -0.00014 -0.00024 -0.00002 -0.00024 2.75579 R3 2.53008 0.00308 -0.00098 0.00363 0.00264 2.53273 R4 2.75605 -0.00016 -0.00023 -0.00005 -0.00027 2.75578 R5 2.53025 0.00298 -0.00094 0.00338 0.00243 2.53269 R6 2.55263 -0.00251 0.00120 -0.00602 -0.00483 2.54780 R7 2.06269 -0.00052 0.00010 -0.00197 -0.00187 2.06082 R8 2.76644 -0.00041 -0.00006 -0.00076 -0.00083 2.76561 R9 2.06275 -0.00023 0.00016 -0.00073 -0.00057 2.06218 R10 2.55263 -0.00251 0.00120 -0.00602 -0.00483 2.54780 R11 2.06275 -0.00023 0.00016 -0.00073 -0.00057 2.06218 R12 2.06268 -0.00052 0.00010 -0.00196 -0.00187 2.06082 R13 2.03342 0.00096 -0.00033 0.00284 0.00250 2.03593 R14 3.33144 0.00096 -0.00133 0.00433 0.00301 3.33445 R15 2.03346 0.00095 -0.00033 0.00280 0.00247 2.03593 R16 3.33131 0.00098 -0.00133 0.00435 0.00302 3.33433 R17 2.73268 -0.00155 0.00081 -0.00355 -0.00274 2.72993 R18 2.73267 -0.00155 0.00081 -0.00354 -0.00274 2.72993 A1 2.05863 -0.00034 0.00016 -0.00065 -0.00052 2.05811 A2 1.97387 -0.00004 0.00020 0.00051 0.00078 1.97465 A3 2.25065 0.00037 -0.00036 0.00022 -0.00023 2.25042 A4 2.05863 -0.00033 0.00015 -0.00065 -0.00051 2.05811 A5 1.97384 -0.00002 0.00019 0.00055 0.00082 1.97466 A6 2.25069 0.00036 -0.00035 0.00017 -0.00028 2.25041 A7 2.10268 -0.00019 0.00016 -0.00085 -0.00067 2.10201 A8 2.03860 0.00058 -0.00041 0.00312 0.00270 2.04130 A9 2.14191 -0.00039 0.00025 -0.00227 -0.00203 2.13988 A10 2.12187 0.00053 -0.00031 0.00150 0.00119 2.12306 A11 2.12508 -0.00066 0.00047 -0.00292 -0.00245 2.12263 A12 2.03624 0.00013 -0.00016 0.00142 0.00126 2.03750 A13 2.12188 0.00053 -0.00031 0.00149 0.00118 2.12305 A14 2.03623 0.00013 -0.00016 0.00143 0.00127 2.03750 A15 2.12508 -0.00065 0.00047 -0.00292 -0.00244 2.12263 A16 2.10268 -0.00019 0.00016 -0.00085 -0.00067 2.10201 A17 2.03859 0.00058 -0.00041 0.00313 0.00271 2.04130 A18 2.14192 -0.00039 0.00025 -0.00228 -0.00204 2.13988 A19 2.22652 0.00008 -0.00027 0.00033 -0.00038 2.22614 A20 1.92509 -0.00038 -0.00050 -0.00066 -0.00141 1.92368 A21 2.13005 0.00035 0.00128 0.00240 0.00324 2.13330 A22 2.22650 0.00006 -0.00026 0.00028 -0.00042 2.22608 A23 1.92509 -0.00036 -0.00051 -0.00059 -0.00136 1.92373 A24 2.13008 0.00035 0.00128 0.00239 0.00324 2.13331 A25 1.62669 0.00081 0.00062 0.00050 0.00135 1.62804 A26 1.92100 -0.00010 0.00290 -0.00098 0.00193 1.92293 A27 1.92104 -0.00010 0.00290 -0.00101 0.00190 1.92294 A28 2.07913 0.00002 0.00371 0.00448 0.00818 2.08731 A29 4.00012 -0.00008 0.00661 0.00350 0.01011 4.01024 A30 4.00017 -0.00008 0.00661 0.00347 0.01009 4.01025 A31 4.02611 0.00042 0.00187 -0.00042 0.00141 4.02752 A32 4.02584 0.00043 0.00185 0.00012 0.00194 4.02778 D1 0.00495 -0.00006 -0.00056 0.00106 0.00051 0.00546 D2 -3.12873 -0.00021 -0.00023 -0.00808 -0.00830 -3.13703 D3 -3.12873 -0.00021 -0.00023 -0.00813 -0.00834 -3.13708 D4 0.02078 -0.00035 0.00011 -0.01727 -0.01716 0.00362 D5 -0.00295 0.00003 0.00042 -0.00140 -0.00098 -0.00393 D6 3.13724 0.00001 0.00060 -0.00126 -0.00067 3.13658 D7 3.12928 0.00020 0.00003 0.00947 0.00949 3.13878 D8 -0.01371 0.00018 0.00020 0.00961 0.00981 -0.00390 D9 -3.09809 -0.00068 -0.00666 -0.02730 -0.03390 -3.13199 D10 -0.01534 0.00026 -0.00008 0.01284 0.01275 -0.00260 D11 0.05249 -0.00084 -0.00628 -0.03774 -0.04396 0.00853 D12 3.13524 0.00010 0.00030 0.00240 0.00269 3.13793 D13 -0.00296 0.00003 0.00042 -0.00137 -0.00096 -0.00391 D14 3.13724 0.00001 0.00060 -0.00124 -0.00065 3.13659 D15 3.12927 0.00020 0.00003 0.00945 0.00947 3.13874 D16 -0.01372 0.00018 0.00020 0.00957 0.00977 -0.00394 D17 -3.09809 -0.00068 -0.00666 -0.02743 -0.03402 -3.13211 D18 -0.01535 0.00026 -0.00007 0.01270 0.01261 -0.00274 D19 0.05249 -0.00084 -0.00628 -0.03781 -0.04403 0.00846 D20 3.13523 0.00009 0.00030 0.00231 0.00259 3.13783 D21 -0.00110 0.00003 -0.00013 0.00193 0.00180 0.00070 D22 3.13993 0.00002 0.00022 0.00156 0.00179 -3.14147 D23 -3.14121 0.00005 -0.00031 0.00179 0.00148 -3.13973 D24 -0.00018 0.00003 0.00004 0.00142 0.00146 0.00128 D25 0.00333 -0.00006 -0.00003 -0.00227 -0.00229 0.00104 D26 -3.13772 -0.00005 -0.00036 -0.00191 -0.00227 -3.13999 D27 -3.13772 -0.00005 -0.00036 -0.00192 -0.00228 -3.14000 D28 0.00442 -0.00003 -0.00070 -0.00155 -0.00225 0.00216 D29 -0.00111 0.00003 -0.00013 0.00196 0.00183 0.00072 D30 -3.14121 0.00005 -0.00031 0.00181 0.00149 -3.13972 D31 3.13992 0.00002 0.00022 0.00158 0.00180 -3.14147 D32 -0.00018 0.00003 0.00004 0.00143 0.00146 0.00128 D33 0.00600 -0.00011 0.00003 -0.00510 -0.00506 0.00095 D34 -1.97297 -0.00017 0.00516 -0.00269 0.00242 -1.97055 D35 3.09258 0.00076 0.00607 0.03236 0.03853 3.13110 D36 1.11360 0.00070 0.01120 0.03476 0.04601 1.15961 D37 0.00602 -0.00010 0.00003 -0.00491 -0.00487 0.00114 D38 -1.97281 -0.00018 0.00517 -0.00287 0.00225 -1.97056 D39 3.09258 0.00076 0.00607 0.03253 0.03870 3.13128 D40 1.11375 0.00069 0.01121 0.03457 0.04582 1.15957 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.036689 0.001800 NO RMS Displacement 0.008121 0.001200 NO Predicted change in Energy=-1.747532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393034 -0.732657 0.087442 2 6 0 0.108524 0.683369 -0.087519 3 6 0 -0.879469 1.753329 -0.162875 4 6 0 -2.196029 1.474179 -0.082326 5 6 0 -2.681542 0.103474 0.082825 6 6 0 -1.834226 -0.942161 0.163093 7 6 0 0.594096 -1.637040 0.150418 8 6 0 1.444791 0.764758 -0.150830 9 1 0 -0.500385 2.768631 -0.284233 10 1 0 -2.951727 2.259561 -0.136572 11 1 0 -3.763098 -0.031116 0.137302 12 1 0 -2.178726 -1.969715 0.284437 13 1 0 0.500494 -2.704365 0.263426 14 1 0 2.043804 1.653070 -0.264016 15 8 0 2.895868 -0.944091 1.239411 16 8 0 2.797064 -1.222168 -1.240111 17 16 0 2.161403 -0.840572 -0.000255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512383 0.000000 3 C 2.545468 1.458295 0.000000 4 C 2.854774 2.436468 1.348238 0.000000 5 C 2.436473 2.854779 2.455577 1.463499 0.000000 6 C 1.458303 2.545473 2.878105 2.455571 1.348236 7 C 1.340261 2.382581 3.710007 4.185529 3.709954 8 C 2.382568 1.340239 2.525787 3.709925 4.185512 9 H 3.522597 2.181235 1.090536 2.142798 3.463415 10 H 3.943407 3.442662 2.133357 1.091259 2.183998 11 H 3.442669 3.943411 3.404360 2.183999 1.091258 12 H 2.181241 3.522601 3.968528 3.463411 2.142797 13 H 2.171865 3.428345 4.685838 4.985079 4.247579 14 H 3.428323 2.171815 2.926740 4.247494 4.985022 15 O 3.491220 3.489793 4.847231 5.789856 5.791596 16 O 3.489806 3.491101 4.850867 5.791522 5.789871 17 S 2.558220 2.558187 4.000209 4.934777 4.934799 6 7 8 9 10 6 C 0.000000 7 C 2.525820 0.000000 8 C 3.709996 2.565749 0.000000 9 H 3.968528 4.560345 2.795892 0.000000 10 H 3.404355 5.276241 4.643706 2.507994 0.000000 11 H 2.133358 4.643738 5.276224 4.319904 2.445512 12 H 1.090537 2.795922 4.560337 5.058867 4.319902 13 H 2.926832 1.077365 3.619133 5.590651 6.059570 14 H 4.685805 3.619148 1.077370 2.778090 5.033826 15 O 4.851005 2.638984 2.637908 5.257407 6.808162 16 O 4.847291 2.637946 2.638759 5.264347 6.810934 17 S 4.000257 1.764515 1.764452 4.493563 5.981095 11 12 13 14 15 11 H 0.000000 12 H 2.507996 0.000000 13 H 5.033923 2.778196 0.000000 14 H 6.059509 5.590629 4.652660 0.000000 15 O 6.811020 5.264540 3.128726 3.119543 0.000000 16 O 6.808200 5.257524 3.119578 3.128443 2.497021 17 S 5.981124 4.493633 2.510353 2.510309 1.444619 16 17 16 O 0.000000 17 S 1.444619 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622828 -0.756210 0.002349 2 6 0 -0.622787 0.756166 -0.002377 3 6 0 -1.911303 1.439064 -0.000979 4 6 0 -3.059132 0.731794 -0.000171 5 6 0 -3.059177 -0.731705 0.000221 6 6 0 -1.911389 -1.439039 0.000982 7 6 0 0.609595 -1.282915 0.006182 8 6 0 0.609641 1.282803 -0.006294 9 1 0 -1.892928 2.529445 0.000431 10 1 0 -4.033672 1.222829 0.000768 11 1 0 -4.033747 -1.222683 -0.000686 12 1 0 -1.893074 -2.529422 -0.000438 13 1 0 0.877692 -2.326381 0.001716 14 1 0 0.877722 2.326278 -0.001948 15 8 0 2.547831 0.007087 1.248507 16 8 0 2.547798 -0.006997 -1.248474 17 16 0 1.821079 -0.000033 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6259273 0.6875558 0.6105342 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.9113800891 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004624 -0.000004 0.000005 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182776364321E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669906 0.000344822 -0.000045668 2 6 -0.000765930 0.000145712 0.000045189 3 6 0.000943407 0.000260116 -0.000039520 4 6 -0.000982188 -0.000382085 0.000158121 5 6 -0.000522075 0.000917087 -0.000158643 6 6 0.000578132 -0.000799357 0.000038203 7 6 0.000763067 -0.000840130 -0.000697606 8 6 0.001133090 0.000202472 0.000714530 9 1 -0.000060181 0.000122526 -0.000084360 10 1 -0.000041077 0.000136561 -0.000019291 11 1 -0.000117915 -0.000080246 0.000019536 12 1 -0.000123320 -0.000056869 0.000084467 13 1 -0.000007314 0.000002935 0.000379288 14 1 -0.000002691 0.000002735 -0.000379380 15 8 0.000326834 -0.000178537 -0.000639291 16 8 0.000371641 -0.000087253 0.000640637 17 16 -0.000823575 0.000289511 -0.000016213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133090 RMS 0.000469559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023909 RMS 0.000266911 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.91D-04 DEPred=-1.75D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.0182D+00 3.6857D-01 Trust test= 1.09D+00 RLast= 1.23D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01462 0.01686 0.01759 0.02013 0.02081 Eigenvalues --- 0.02126 0.02137 0.02177 0.02225 0.02236 Eigenvalues --- 0.02728 0.03261 0.04544 0.06814 0.09473 Eigenvalues --- 0.10862 0.15657 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.18960 0.22000 0.22448 0.24069 Eigenvalues --- 0.24641 0.26368 0.32690 0.33654 0.33760 Eigenvalues --- 0.33804 0.34056 0.35098 0.35226 0.35378 Eigenvalues --- 0.39757 0.42140 0.45508 0.46250 0.47641 Eigenvalues --- 0.51754 0.55533 0.58091 0.74866 1.11095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.09798879D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12035 -0.12035 Iteration 1 RMS(Cart)= 0.00171510 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85799 0.00036 0.00024 0.00136 0.00160 2.85959 R2 2.75579 0.00022 -0.00003 0.00038 0.00036 2.75615 R3 2.53273 0.00097 0.00032 0.00100 0.00131 2.53404 R4 2.75578 0.00023 -0.00003 0.00041 0.00038 2.75615 R5 2.53269 0.00100 0.00029 0.00112 0.00141 2.53409 R6 2.54780 0.00102 -0.00058 0.00282 0.00224 2.55004 R7 2.06082 0.00010 -0.00023 0.00029 0.00006 2.06088 R8 2.76561 -0.00007 -0.00010 -0.00005 -0.00016 2.76546 R9 2.06218 0.00013 -0.00007 0.00046 0.00040 2.06258 R10 2.54780 0.00102 -0.00058 0.00283 0.00225 2.55004 R11 2.06218 0.00013 -0.00007 0.00046 0.00040 2.06258 R12 2.06082 0.00010 -0.00022 0.00029 0.00006 2.06088 R13 2.03593 0.00004 0.00030 0.00048 0.00079 2.03671 R14 3.33445 0.00008 0.00036 -0.00118 -0.00081 3.33364 R15 2.03593 0.00004 0.00030 0.00050 0.00080 2.03673 R16 3.33433 0.00011 0.00036 -0.00115 -0.00078 3.33355 R17 2.72993 -0.00037 -0.00033 0.00026 -0.00007 2.72986 R18 2.72993 -0.00036 -0.00033 0.00028 -0.00005 2.72988 A1 2.05811 0.00006 -0.00006 0.00026 0.00020 2.05831 A2 1.97465 -0.00010 0.00009 -0.00026 -0.00015 1.97450 A3 2.25042 0.00005 -0.00003 0.00000 -0.00004 2.25038 A4 2.05811 0.00006 -0.00006 0.00026 0.00020 2.05831 A5 1.97466 -0.00011 0.00010 -0.00028 -0.00017 1.97449 A6 2.25041 0.00005 -0.00003 0.00002 -0.00002 2.25039 A7 2.10201 -0.00002 -0.00008 -0.00027 -0.00035 2.10166 A8 2.04130 0.00011 0.00032 0.00107 0.00140 2.04269 A9 2.13988 -0.00009 -0.00024 -0.00080 -0.00104 2.13883 A10 2.12306 -0.00004 0.00014 0.00001 0.00016 2.12322 A11 2.12263 -0.00005 -0.00029 -0.00063 -0.00092 2.12170 A12 2.03750 0.00009 0.00015 0.00062 0.00077 2.03827 A13 2.12305 -0.00004 0.00014 0.00002 0.00016 2.12322 A14 2.03750 0.00009 0.00015 0.00061 0.00077 2.03827 A15 2.12263 -0.00005 -0.00029 -0.00063 -0.00093 2.12170 A16 2.10201 -0.00002 -0.00008 -0.00027 -0.00035 2.10166 A17 2.04130 0.00011 0.00033 0.00107 0.00139 2.04269 A18 2.13988 -0.00009 -0.00025 -0.00080 -0.00104 2.13884 A19 2.22614 -0.00002 -0.00005 -0.00121 -0.00132 2.22482 A20 1.92368 0.00001 -0.00017 -0.00028 -0.00049 1.92320 A21 2.13330 0.00001 0.00039 0.00155 0.00188 2.13517 A22 2.22608 -0.00001 -0.00005 -0.00116 -0.00128 2.22480 A23 1.92373 -0.00001 -0.00016 -0.00032 -0.00052 1.92321 A24 2.13331 0.00002 0.00039 0.00154 0.00186 2.13518 A25 1.62804 0.00021 0.00016 0.00115 0.00134 1.62938 A26 1.92293 0.00036 0.00023 -0.00011 0.00011 1.92304 A27 1.92294 0.00035 0.00023 -0.00010 0.00012 1.92307 A28 2.08731 -0.00075 0.00099 -0.00376 -0.00278 2.08453 A29 4.01024 -0.00039 0.00122 -0.00388 -0.00267 4.00757 A30 4.01025 -0.00040 0.00121 -0.00386 -0.00266 4.00760 A31 4.02752 0.00029 0.00017 0.00107 0.00125 4.02877 A32 4.02778 0.00027 0.00023 0.00016 0.00041 4.02819 D1 0.00546 -0.00008 0.00006 -0.00298 -0.00292 0.00254 D2 -3.13703 -0.00005 -0.00100 -0.00153 -0.00252 -3.13956 D3 -3.13708 -0.00005 -0.00100 -0.00149 -0.00249 -3.13956 D4 0.00362 -0.00001 -0.00206 -0.00003 -0.00209 0.00152 D5 -0.00393 0.00006 -0.00012 0.00236 0.00224 -0.00169 D6 3.13658 0.00007 -0.00008 0.00291 0.00283 3.13941 D7 3.13878 0.00002 0.00114 0.00059 0.00173 3.14051 D8 -0.00390 0.00003 0.00118 0.00115 0.00233 -0.00158 D9 -3.13199 -0.00022 -0.00408 -0.00548 -0.00954 -3.14153 D10 -0.00260 0.00001 0.00153 -0.00013 0.00140 -0.00119 D11 0.00853 -0.00018 -0.00529 -0.00378 -0.00905 -0.00052 D12 3.13793 0.00005 0.00032 0.00157 0.00189 3.13982 D13 -0.00391 0.00006 -0.00012 0.00234 0.00222 -0.00169 D14 3.13659 0.00007 -0.00008 0.00289 0.00281 3.13940 D15 3.13874 0.00002 0.00114 0.00062 0.00176 3.14050 D16 -0.00394 0.00003 0.00118 0.00117 0.00235 -0.00160 D17 -3.13211 -0.00022 -0.00409 -0.00530 -0.00938 -3.14149 D18 -0.00274 0.00001 0.00152 0.00018 0.00169 -0.00105 D19 0.00846 -0.00018 -0.00530 -0.00365 -0.00893 -0.00047 D20 3.13783 0.00005 0.00031 0.00183 0.00214 3.13996 D21 0.00070 -0.00002 0.00022 -0.00097 -0.00076 -0.00005 D22 -3.14147 -0.00001 0.00021 -0.00027 -0.00005 -3.14153 D23 -3.13973 -0.00002 0.00018 -0.00156 -0.00139 -3.14112 D24 0.00128 -0.00001 0.00018 -0.00086 -0.00068 0.00059 D25 0.00104 -0.00001 -0.00028 0.00025 -0.00003 0.00101 D26 -3.13999 -0.00001 -0.00027 -0.00044 -0.00072 -3.14071 D27 -3.14000 -0.00001 -0.00027 -0.00042 -0.00070 -3.14069 D28 0.00216 -0.00002 -0.00027 -0.00112 -0.00139 0.00077 D29 0.00072 -0.00002 0.00022 -0.00099 -0.00077 -0.00005 D30 -3.13972 -0.00002 0.00018 -0.00158 -0.00141 -3.14113 D31 -3.14147 -0.00001 0.00022 -0.00027 -0.00005 -3.14152 D32 0.00128 -0.00001 0.00018 -0.00086 -0.00068 0.00060 D33 0.00095 0.00000 -0.00061 0.00020 -0.00041 0.00053 D34 -1.97055 -0.00021 0.00029 -0.00281 -0.00252 -1.97307 D35 3.13110 0.00022 0.00464 0.00518 0.00984 3.14095 D36 1.15961 0.00000 0.00554 0.00218 0.00773 1.16734 D37 0.00114 -0.00001 -0.00059 -0.00021 -0.00080 0.00035 D38 -1.97056 -0.00021 0.00027 -0.00257 -0.00230 -1.97286 D39 3.13128 0.00021 0.00466 0.00490 0.00958 3.14085 D40 1.15957 0.00001 0.00551 0.00254 0.00807 1.16765 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.006192 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-1.423789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393013 -0.733206 0.086327 2 6 0 0.108884 0.683882 -0.086372 3 6 0 -0.879096 1.754066 -0.162582 4 6 0 -2.196769 1.474405 -0.082158 5 6 0 -2.682230 0.103725 0.082616 6 6 0 -1.834315 -0.942963 0.162804 7 6 0 0.594710 -1.638112 0.147245 8 6 0 1.445993 0.765355 -0.147554 9 1 0 -0.501294 2.769762 -0.284935 10 1 0 -2.952051 2.260432 -0.137057 11 1 0 -3.763862 -0.031687 0.137726 12 1 0 -2.180006 -1.970031 0.285161 13 1 0 0.500041 -2.705081 0.266533 14 1 0 2.043978 1.654067 -0.266868 15 8 0 2.896352 -0.947029 1.238563 16 8 0 2.799270 -1.220642 -1.239431 17 16 0 2.161217 -0.840458 -0.000402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513230 0.000000 3 C 2.546518 1.458494 0.000000 4 C 2.855778 2.437413 1.349423 0.000000 5 C 2.437412 2.855776 2.456632 1.463416 0.000000 6 C 1.458491 2.546515 2.879632 2.456634 1.349424 7 C 1.340956 2.383750 3.711464 4.187212 3.711671 8 C 2.383763 1.340985 2.526621 3.711704 4.187237 9 H 3.524251 2.182347 1.090570 2.143292 3.464004 10 H 3.944673 3.443458 2.134058 1.091468 2.184593 11 H 3.443457 3.944671 3.406021 2.184593 1.091468 12 H 2.182342 3.524246 3.970105 3.464007 2.143295 13 H 2.172167 3.429667 4.687232 4.986228 4.248536 14 H 3.429686 2.172194 2.926643 4.248569 4.986255 15 O 3.491890 3.490745 4.849034 5.792023 5.793175 16 O 3.490831 3.492125 4.851687 5.793356 5.792115 17 S 2.557951 2.557943 4.000169 4.935313 4.935316 6 7 8 9 10 6 C 0.000000 7 C 2.526585 0.000000 8 C 3.711481 2.566757 0.000000 9 H 3.970106 4.562604 2.797936 0.000000 10 H 3.406023 5.278161 4.645230 2.507487 0.000000 11 H 2.134059 4.645196 5.278187 4.321008 2.447112 12 H 1.090570 2.797899 4.562614 5.060505 4.321012 13 H 2.926608 1.077781 3.620803 5.592914 6.061035 14 H 4.687253 3.620817 1.077791 2.779121 5.034366 15 O 4.851442 2.639343 2.637635 5.261138 6.810577 16 O 4.849070 2.637658 2.639648 5.265749 6.812548 17 S 4.000177 1.764086 1.764038 4.494842 5.981613 11 12 13 14 15 11 H 0.000000 12 H 2.507492 0.000000 13 H 5.034332 2.779082 0.000000 14 H 6.061063 5.592930 4.655151 0.000000 15 O 6.812353 5.265446 3.126963 3.123870 0.000000 16 O 6.810645 5.261099 3.123770 3.127347 2.494944 17 S 5.981618 4.494852 2.511489 2.511455 1.444582 16 17 16 O 0.000000 17 S 1.444592 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622872 -0.756599 0.001286 2 6 0 -0.622907 0.756629 -0.001234 3 6 0 -1.911502 1.439802 -0.000767 4 6 0 -3.060192 0.731668 -0.000129 5 6 0 -3.060157 -0.731748 0.000054 6 6 0 -1.911434 -1.439830 0.000753 7 6 0 0.610299 -1.283334 0.003131 8 6 0 0.610273 1.283416 -0.003022 9 1 0 -1.894497 2.530240 -0.000473 10 1 0 -4.034569 1.223494 0.000167 11 1 0 -4.034512 -1.223618 -0.000283 12 1 0 -1.894375 -2.530266 0.000468 13 1 0 0.877298 -2.327518 0.005024 14 1 0 0.877224 2.327622 -0.004871 15 8 0 2.548971 0.004806 1.247469 16 8 0 2.549132 -0.004975 -1.247456 17 16 0 1.820597 0.000085 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6253978 0.6873052 0.6101858 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8602543174 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000393 0.000005 -0.000008 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182917515899E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237328 0.000270709 -0.000045188 2 6 -0.000327669 -0.000057960 0.000044701 3 6 -0.000266168 -0.000314151 0.000052799 4 6 0.000268861 -0.000223098 0.000003835 5 6 0.000348611 0.000001419 -0.000002956 6 6 -0.000017332 0.000416536 -0.000048780 7 6 -0.000107156 -0.000159074 0.000024834 8 6 0.000003834 0.000190603 -0.000059096 9 1 -0.000006132 -0.000002926 -0.000025167 10 1 0.000038948 -0.000006093 0.000004733 11 1 0.000034566 -0.000019841 -0.000005474 12 1 -0.000003525 0.000005899 0.000024931 13 1 0.000113427 0.000191106 -0.000013488 14 1 -0.000037374 -0.000222340 0.000017098 15 8 0.000166688 -0.000161727 -0.000368646 16 8 0.000219567 0.000057721 0.000372960 17 16 -0.000191820 0.000033217 0.000022903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416536 RMS 0.000167910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512011 RMS 0.000134717 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.41D-05 DEPred=-1.42D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.0182D+00 8.6015D-02 Trust test= 9.91D-01 RLast= 2.87D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01380 0.01686 0.01732 0.02019 0.02081 Eigenvalues --- 0.02126 0.02135 0.02178 0.02222 0.02236 Eigenvalues --- 0.02737 0.03266 0.04546 0.06477 0.09618 Eigenvalues --- 0.10865 0.15414 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.18814 0.22000 0.22447 0.24069 Eigenvalues --- 0.24641 0.26290 0.33472 0.33654 0.33755 Eigenvalues --- 0.33804 0.34380 0.35098 0.35231 0.35761 Eigenvalues --- 0.39758 0.42143 0.45524 0.45887 0.47642 Eigenvalues --- 0.48686 0.56989 0.64291 0.76132 1.11109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.38828308D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95589 0.07150 -0.02739 Iteration 1 RMS(Cart)= 0.00071448 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85959 -0.00032 -0.00002 -0.00063 -0.00065 2.85894 R2 2.75615 -0.00026 -0.00002 -0.00046 -0.00048 2.75567 R3 2.53404 0.00010 0.00001 0.00039 0.00040 2.53444 R4 2.75615 -0.00027 -0.00002 -0.00047 -0.00049 2.75566 R5 2.53409 0.00007 0.00000 0.00034 0.00034 2.53443 R6 2.55004 -0.00043 -0.00023 -0.00033 -0.00056 2.54948 R7 2.06088 0.00000 -0.00005 0.00010 0.00005 2.06092 R8 2.76546 -0.00034 -0.00002 -0.00071 -0.00073 2.76473 R9 2.06258 -0.00003 -0.00003 0.00001 -0.00002 2.06255 R10 2.55004 -0.00044 -0.00023 -0.00034 -0.00057 2.54947 R11 2.06258 -0.00003 -0.00003 0.00001 -0.00003 2.06255 R12 2.06088 0.00000 -0.00005 0.00010 0.00005 2.06092 R13 2.03671 -0.00020 0.00003 -0.00060 -0.00057 2.03614 R14 3.33364 0.00004 0.00012 -0.00025 -0.00014 3.33350 R15 2.03673 -0.00021 0.00003 -0.00061 -0.00058 2.03615 R16 3.33355 0.00004 0.00012 -0.00025 -0.00014 3.33341 R17 2.72986 -0.00022 -0.00007 -0.00013 -0.00020 2.72966 R18 2.72988 -0.00024 -0.00007 -0.00017 -0.00024 2.72964 A1 2.05831 -0.00004 -0.00002 -0.00004 -0.00007 2.05824 A2 1.97450 -0.00001 0.00003 -0.00003 0.00000 1.97450 A3 2.25038 0.00005 0.00000 0.00008 0.00007 2.25045 A4 2.05831 -0.00004 -0.00002 -0.00005 -0.00007 2.05824 A5 1.97449 0.00000 0.00003 -0.00001 0.00002 1.97451 A6 2.25039 0.00004 -0.00001 0.00006 0.00005 2.25044 A7 2.10166 0.00003 0.00000 0.00010 0.00010 2.10176 A8 2.04269 -0.00001 0.00001 0.00011 0.00012 2.04281 A9 2.13883 -0.00002 -0.00001 -0.00020 -0.00021 2.13862 A10 2.12322 0.00001 0.00003 -0.00005 -0.00002 2.12319 A11 2.12170 -0.00003 -0.00003 -0.00022 -0.00024 2.12146 A12 2.03827 0.00002 0.00000 0.00027 0.00027 2.03853 A13 2.12322 0.00001 0.00003 -0.00006 -0.00003 2.12319 A14 2.03827 0.00002 0.00000 0.00027 0.00027 2.03854 A15 2.12170 -0.00003 -0.00003 -0.00021 -0.00024 2.12146 A16 2.10166 0.00003 0.00000 0.00010 0.00010 2.10176 A17 2.04269 -0.00001 0.00001 0.00011 0.00012 2.04281 A18 2.13884 -0.00002 -0.00001 -0.00021 -0.00022 2.13862 A19 2.22482 0.00006 0.00005 0.00052 0.00055 2.22537 A20 1.92320 0.00007 -0.00002 0.00004 0.00001 1.92321 A21 2.13517 -0.00013 0.00001 -0.00056 -0.00056 2.13461 A22 2.22480 0.00005 0.00004 0.00050 0.00053 2.22533 A23 1.92321 0.00008 -0.00001 0.00005 0.00002 1.92323 A24 2.13518 -0.00013 0.00001 -0.00055 -0.00056 2.13462 A25 1.62938 -0.00015 -0.00002 -0.00004 -0.00005 1.62933 A26 1.92304 0.00037 0.00005 0.00065 0.00070 1.92374 A27 1.92307 0.00038 0.00005 0.00063 0.00068 1.92374 A28 2.08453 -0.00051 0.00035 -0.00183 -0.00148 2.08305 A29 4.00757 -0.00014 0.00039 -0.00118 -0.00078 4.00679 A30 4.00760 -0.00013 0.00039 -0.00120 -0.00080 4.00679 A31 4.02877 0.00007 -0.00002 -0.00026 -0.00028 4.02849 A32 4.02819 0.00010 0.00004 0.00080 0.00084 4.02902 D1 0.00254 -0.00002 0.00014 -0.00129 -0.00115 0.00139 D2 -3.13956 -0.00001 -0.00012 -0.00084 -0.00095 -3.14051 D3 -3.13956 -0.00002 -0.00012 -0.00085 -0.00097 -3.14053 D4 0.00152 -0.00001 -0.00038 -0.00039 -0.00077 0.00075 D5 -0.00169 0.00001 -0.00013 0.00091 0.00079 -0.00091 D6 3.13941 0.00002 -0.00014 0.00121 0.00107 3.14048 D7 3.14051 0.00001 0.00018 0.00039 0.00057 3.14108 D8 -0.00158 0.00001 0.00017 0.00069 0.00086 -0.00072 D9 -3.14153 -0.00001 -0.00051 -0.00002 -0.00053 3.14113 D10 -0.00119 0.00001 0.00029 0.00046 0.00075 -0.00044 D11 -0.00052 0.00000 -0.00080 0.00048 -0.00032 -0.00084 D12 3.13982 0.00002 -0.00001 0.00097 0.00096 3.14077 D13 -0.00169 0.00001 -0.00012 0.00090 0.00078 -0.00092 D14 3.13940 0.00002 -0.00014 0.00123 0.00109 3.14048 D15 3.14050 0.00000 0.00018 0.00037 0.00055 3.14104 D16 -0.00160 0.00001 0.00016 0.00069 0.00085 -0.00074 D17 -3.14149 -0.00001 -0.00052 -0.00019 -0.00070 3.14099 D18 -0.00105 0.00000 0.00027 0.00011 0.00038 -0.00067 D19 -0.00047 0.00000 -0.00081 0.00033 -0.00048 -0.00095 D20 3.13996 0.00001 -0.00002 0.00063 0.00061 3.14057 D21 -0.00005 0.00000 0.00008 -0.00011 -0.00002 -0.00008 D22 -3.14153 0.00000 0.00005 -0.00020 -0.00015 3.14151 D23 -3.14112 -0.00001 0.00010 -0.00045 -0.00035 -3.14146 D24 0.00059 -0.00001 0.00007 -0.00055 -0.00048 0.00012 D25 0.00101 -0.00001 -0.00006 -0.00032 -0.00039 0.00063 D26 -3.14071 0.00000 -0.00003 -0.00021 -0.00024 -3.14095 D27 -3.14069 0.00000 -0.00003 -0.00023 -0.00026 -3.14096 D28 0.00077 0.00000 0.00000 -0.00012 -0.00012 0.00065 D29 -0.00005 0.00000 0.00008 -0.00012 -0.00003 -0.00008 D30 -3.14113 0.00000 0.00010 -0.00044 -0.00033 -3.14146 D31 -3.14152 0.00000 0.00005 -0.00023 -0.00018 3.14149 D32 0.00060 -0.00001 0.00007 -0.00055 -0.00048 0.00011 D33 0.00053 -0.00001 -0.00012 -0.00035 -0.00047 0.00007 D34 -1.97307 -0.00002 0.00018 -0.00067 -0.00049 -1.97356 D35 3.14095 0.00001 0.00062 0.00011 0.00073 -3.14151 D36 1.16734 0.00000 0.00092 -0.00021 0.00071 1.16805 D37 0.00035 0.00001 -0.00010 0.00012 0.00002 0.00037 D38 -1.97286 -0.00004 0.00016 -0.00096 -0.00080 -1.97366 D39 3.14085 0.00002 0.00064 0.00040 0.00104 -3.14129 D40 1.16765 -0.00002 0.00090 -0.00068 0.00022 1.16787 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-1.943264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393342 -0.732992 0.086076 2 6 0 0.108495 0.683804 -0.086186 3 6 0 -0.879375 1.753699 -0.162895 4 6 0 -2.196770 1.474181 -0.082403 5 6 0 -2.682120 0.103937 0.082913 6 6 0 -1.834391 -0.942512 0.163118 7 6 0 0.594490 -1.638137 0.146355 8 6 0 1.445806 0.765338 -0.146809 9 1 0 -0.501757 2.769397 -0.286004 10 1 0 -2.951819 2.260394 -0.137575 11 1 0 -3.763695 -0.031703 0.138319 12 1 0 -2.180285 -1.969449 0.286217 13 1 0 0.500416 -2.704853 0.265657 14 1 0 2.044096 1.653449 -0.266303 15 8 0 2.896737 -0.948202 1.238173 16 8 0 2.800319 -1.219407 -1.238823 17 16 0 2.161005 -0.840457 -0.000214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512886 0.000000 3 C 2.545947 1.458234 0.000000 4 C 2.855232 2.436997 1.349125 0.000000 5 C 2.437000 2.855236 2.456018 1.463031 0.000000 6 C 1.458238 2.545950 2.878870 2.456013 1.349123 7 C 1.341168 2.383626 3.711127 4.186882 3.711472 8 C 2.383630 1.341165 2.526575 3.711464 4.186884 9 H 3.523766 2.182209 1.090594 2.142920 3.463345 10 H 3.944133 3.442935 2.133637 1.091456 2.184412 11 H 3.442938 3.944136 3.405539 2.184413 1.091455 12 H 2.182212 3.523768 3.969370 3.463342 2.142919 13 H 2.172392 3.429342 4.686807 4.986008 4.248674 14 H 3.429340 2.172373 2.927017 4.248635 4.985986 15 O 3.492601 3.491656 4.849978 5.792726 5.793554 16 O 3.491622 3.492378 4.851508 5.793412 5.792700 17 S 2.558062 2.558039 4.000003 4.935029 4.935044 6 7 8 9 10 6 C 0.000000 7 C 2.526586 0.000000 8 C 3.711131 2.566588 0.000000 9 H 3.969369 4.562352 2.797969 0.000000 10 H 3.405535 5.277828 4.644824 2.506775 0.000000 11 H 2.133636 4.644833 5.277829 4.320469 2.447237 12 H 1.090594 2.797982 4.562357 5.059798 4.320467 13 H 2.927061 1.077481 3.620237 5.592504 6.060875 14 H 4.686798 3.620246 1.077484 2.779766 5.034295 15 O 4.851736 2.639776 2.638105 5.262454 6.811269 16 O 4.850015 2.638131 2.639396 5.265182 6.812405 17 S 4.000035 1.764014 1.763967 4.494778 5.981231 11 12 13 14 15 11 H 0.000000 12 H 2.506775 0.000000 13 H 5.034341 2.779820 0.000000 14 H 6.060850 5.592500 4.654109 0.000000 15 O 6.812563 5.265483 3.126334 3.123945 0.000000 16 O 6.811274 5.262578 3.124030 3.125855 2.493663 17 S 5.981250 4.494826 2.510820 2.510785 1.444476 16 17 16 O 0.000000 17 S 1.444465 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623273 -0.756469 0.000747 2 6 0 -0.623218 0.756417 -0.000817 3 6 0 -1.911591 1.439455 -0.000581 4 6 0 -3.060089 0.731576 -0.000073 5 6 0 -3.060144 -0.731455 0.000161 6 6 0 -1.911699 -1.439415 0.000599 7 6 0 0.610063 -1.283359 0.001702 8 6 0 0.610149 1.283226 -0.001882 9 1 0 -1.894725 2.529918 -0.000644 10 1 0 -4.034293 1.223715 0.000191 11 1 0 -4.034384 -1.223522 -0.000053 12 1 0 -1.894910 -2.529880 0.000656 13 1 0 0.877504 -2.327121 0.003266 14 1 0 0.877622 2.326982 -0.003586 15 8 0 2.549770 0.003328 1.246848 16 8 0 2.549673 -0.003173 -1.246806 17 16 0 1.820403 -0.000074 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6268151 0.6872588 0.6101508 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8729312063 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 -0.000007 0.000010 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182941321459E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079193 -0.000059282 -0.000016530 2 6 0.000093447 -0.000003512 0.000015450 3 6 0.000023160 -0.000039559 -0.000002592 4 6 -0.000037869 -0.000018501 0.000003110 5 6 -0.000016923 0.000040647 -0.000003995 6 6 0.000047997 0.000011880 -0.000002667 7 6 -0.000200794 0.000097058 0.000097462 8 6 -0.000240096 0.000079020 -0.000060982 9 1 0.000022480 0.000013247 -0.000011253 10 1 -0.000008399 0.000007417 -0.000001394 11 1 -0.000011735 -0.000000388 0.000002345 12 1 0.000009403 -0.000024090 0.000011673 13 1 0.000040669 0.000049679 -0.000026386 14 1 0.000003464 -0.000064047 0.000024690 15 8 0.000088489 -0.000134571 -0.000176732 16 8 0.000166726 0.000009223 0.000171908 17 16 -0.000059210 0.000035779 -0.000024109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240096 RMS 0.000074832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319251 RMS 0.000062500 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -2.38D-06 DEPred=-1.94D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-03 DXNew= 2.0182D+00 1.5518D-02 Trust test= 1.23D+00 RLast= 5.17D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01439 0.01658 0.01689 0.02017 0.02081 Eigenvalues --- 0.02119 0.02130 0.02178 0.02192 0.02236 Eigenvalues --- 0.02812 0.03286 0.04548 0.06519 0.09531 Eigenvalues --- 0.10875 0.14937 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.18799 0.22000 0.22154 0.23027 Eigenvalues --- 0.24069 0.24641 0.31993 0.33654 0.33680 Eigenvalues --- 0.33804 0.33966 0.35098 0.35233 0.35932 Eigenvalues --- 0.38237 0.39774 0.42142 0.46317 0.47642 Eigenvalues --- 0.48576 0.57667 0.70895 0.80652 1.11150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-6.63436980D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47905 -0.41873 -0.08971 0.02940 Iteration 1 RMS(Cart)= 0.00081117 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85894 -0.00006 -0.00027 0.00007 -0.00020 2.85874 R2 2.75567 -0.00002 -0.00020 0.00006 -0.00014 2.75553 R3 2.53444 -0.00012 0.00019 -0.00024 -0.00005 2.53440 R4 2.75566 -0.00002 -0.00020 0.00008 -0.00013 2.75553 R5 2.53443 -0.00012 0.00018 -0.00022 -0.00004 2.53440 R6 2.54948 0.00004 0.00001 0.00003 0.00003 2.54951 R7 2.06092 0.00002 0.00008 0.00002 0.00010 2.06103 R8 2.76473 -0.00002 -0.00033 0.00012 -0.00021 2.76452 R9 2.06255 0.00001 0.00003 0.00003 0.00005 2.06261 R10 2.54947 0.00004 0.00001 0.00004 0.00004 2.54952 R11 2.06255 0.00001 0.00003 0.00003 0.00006 2.06261 R12 2.06092 0.00002 0.00008 0.00002 0.00010 2.06103 R13 2.03614 -0.00006 -0.00030 0.00000 -0.00030 2.03585 R14 3.33350 0.00006 -0.00020 0.00026 0.00005 3.33356 R15 2.03615 -0.00005 -0.00030 0.00001 -0.00029 2.03586 R16 3.33341 0.00009 -0.00020 0.00030 0.00010 3.33351 R17 2.72966 -0.00010 -0.00002 -0.00023 -0.00025 2.72941 R18 2.72964 -0.00008 -0.00004 -0.00015 -0.00019 2.72946 A1 2.05824 0.00000 -0.00001 0.00000 -0.00001 2.05823 A2 1.97450 0.00000 -0.00003 -0.00002 -0.00006 1.97444 A3 2.25045 -0.00001 0.00004 0.00003 0.00007 2.25051 A4 2.05824 0.00001 -0.00001 0.00000 0.00000 2.05824 A5 1.97451 0.00000 -0.00003 -0.00005 -0.00008 1.97443 A6 2.25044 0.00000 0.00003 0.00005 0.00008 2.25052 A7 2.10176 0.00001 0.00004 0.00001 0.00005 2.10181 A8 2.04281 -0.00002 0.00006 -0.00005 0.00001 2.04282 A9 2.13862 0.00001 -0.00011 0.00004 -0.00006 2.13856 A10 2.12319 -0.00002 -0.00004 -0.00001 -0.00005 2.12314 A11 2.12146 0.00001 -0.00010 -0.00004 -0.00014 2.12132 A12 2.03853 0.00001 0.00014 0.00005 0.00019 2.03872 A13 2.12319 -0.00002 -0.00004 0.00000 -0.00004 2.12315 A14 2.03854 0.00001 0.00014 0.00004 0.00018 2.03872 A15 2.12146 0.00001 -0.00010 -0.00004 -0.00014 2.12132 A16 2.10176 0.00001 0.00005 0.00001 0.00005 2.10181 A17 2.04281 -0.00002 0.00006 -0.00005 0.00001 2.04282 A18 2.13862 0.00001 -0.00011 0.00005 -0.00006 2.13856 A19 2.22537 0.00001 0.00020 0.00011 0.00032 2.22569 A20 1.92321 0.00006 0.00002 0.00019 0.00021 1.92342 A21 2.13461 -0.00007 -0.00025 -0.00030 -0.00054 2.13407 A22 2.22533 0.00001 0.00019 0.00014 0.00035 2.22568 A23 1.92323 0.00006 0.00002 0.00018 0.00021 1.92345 A24 2.13462 -0.00007 -0.00025 -0.00032 -0.00056 2.13406 A25 1.62933 -0.00011 0.00002 -0.00030 -0.00029 1.62904 A26 1.92374 0.00026 0.00028 0.00067 0.00096 1.92469 A27 1.92374 0.00025 0.00028 0.00071 0.00098 1.92473 A28 2.08305 -0.00032 -0.00112 -0.00051 -0.00163 2.08143 A29 4.00679 -0.00006 -0.00083 0.00016 -0.00067 4.00612 A30 4.00679 -0.00007 -0.00084 0.00020 -0.00064 4.00615 A31 4.02849 0.00007 -0.00010 0.00131 0.00121 4.02970 A32 4.02902 0.00003 0.00037 -0.00103 -0.00066 4.02836 D1 0.00139 -0.00001 -0.00074 -0.00023 -0.00097 0.00043 D2 -3.14051 -0.00001 -0.00036 -0.00054 -0.00091 -3.14142 D3 -3.14053 0.00000 -0.00037 -0.00051 -0.00088 -3.14141 D4 0.00075 0.00000 0.00001 -0.00083 -0.00082 -0.00006 D5 -0.00091 0.00001 0.00054 0.00009 0.00063 -0.00027 D6 3.14048 0.00001 0.00070 0.00018 0.00088 3.14136 D7 3.14108 0.00000 0.00010 0.00043 0.00053 -3.14158 D8 -0.00072 0.00000 0.00026 0.00051 0.00077 0.00005 D9 3.14113 0.00001 0.00017 0.00003 0.00019 3.14132 D10 -0.00044 0.00000 0.00007 0.00021 0.00028 -0.00016 D11 -0.00084 0.00001 0.00059 -0.00030 0.00030 -0.00054 D12 3.14077 0.00000 0.00049 -0.00011 0.00039 3.14116 D13 -0.00092 0.00001 0.00054 0.00012 0.00065 -0.00026 D14 3.14048 0.00001 0.00071 0.00014 0.00085 3.14133 D15 3.14104 0.00000 0.00009 0.00049 0.00058 -3.14156 D16 -0.00074 0.00001 0.00026 0.00051 0.00078 0.00004 D17 3.14099 0.00001 0.00010 0.00043 0.00052 3.14152 D18 -0.00067 0.00001 -0.00008 0.00101 0.00092 0.00026 D19 -0.00095 0.00001 0.00053 0.00007 0.00059 -0.00036 D20 3.14057 0.00001 0.00034 0.00065 0.00099 3.14156 D21 -0.00008 0.00000 -0.00011 0.00013 0.00002 -0.00006 D22 3.14151 0.00000 -0.00013 0.00005 -0.00008 3.14143 D23 -3.14146 0.00000 -0.00029 0.00010 -0.00019 3.14153 D24 0.00012 0.00000 -0.00031 0.00003 -0.00029 -0.00017 D25 0.00063 0.00000 -0.00012 -0.00028 -0.00039 0.00023 D26 -3.14095 0.00000 -0.00009 -0.00025 -0.00034 -3.14129 D27 -3.14096 0.00000 -0.00010 -0.00020 -0.00030 -3.14126 D28 0.00065 0.00000 -0.00008 -0.00017 -0.00025 0.00041 D29 -0.00008 0.00000 -0.00012 0.00015 0.00004 -0.00005 D30 -3.14146 0.00000 -0.00029 0.00007 -0.00022 3.14150 D31 3.14149 0.00000 -0.00014 0.00012 -0.00002 3.14147 D32 0.00011 0.00000 -0.00032 0.00004 -0.00028 -0.00017 D33 0.00007 0.00001 -0.00010 0.00030 0.00019 0.00026 D34 -1.97356 -0.00001 -0.00046 -0.00030 -0.00076 -1.97432 D35 -3.14151 0.00000 -0.00019 0.00047 0.00028 -3.14123 D36 1.16805 -0.00002 -0.00055 -0.00012 -0.00067 1.16738 D37 0.00037 -0.00001 0.00011 -0.00077 -0.00067 -0.00030 D38 -1.97366 0.00001 -0.00059 0.00032 -0.00027 -1.97392 D39 -3.14129 -0.00001 -0.00006 -0.00023 -0.00029 -3.14158 D40 1.16787 0.00001 -0.00075 0.00086 0.00011 1.16798 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003813 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-7.398129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393475 -0.732799 0.086061 2 6 0 0.108269 0.683929 -0.086067 3 6 0 -0.879628 1.753661 -0.163394 4 6 0 -2.197039 1.474155 -0.082815 5 6 0 -2.682264 0.104075 0.083229 6 6 0 -1.834426 -0.942302 0.163605 7 6 0 0.594411 -1.637881 0.145862 8 6 0 1.445587 0.765481 -0.146060 9 1 0 -0.502077 2.769355 -0.287230 10 1 0 -2.952011 2.260455 -0.138394 11 1 0 -3.763824 -0.031775 0.139010 12 1 0 -2.180284 -1.969217 0.287463 13 1 0 0.500792 -2.704519 0.264796 14 1 0 2.044159 1.653306 -0.264868 15 8 0 2.896888 -0.950220 1.237441 16 8 0 2.801684 -1.218867 -1.238483 17 16 0 2.161050 -0.840351 -0.000539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512777 0.000000 3 C 2.545792 1.458166 0.000000 4 C 2.855173 2.436989 1.349143 0.000000 5 C 2.436990 2.855165 2.455901 1.462919 0.000000 6 C 1.458164 2.545786 2.878677 2.455906 1.349146 7 C 1.341144 2.383470 3.710928 4.186796 3.711460 8 C 2.383458 1.341144 2.526544 3.711461 4.186787 9 H 3.523666 2.182198 1.090649 2.142948 3.463260 10 H 3.944116 3.442889 2.133596 1.091484 2.184457 11 H 3.442889 3.944109 3.405556 2.184456 1.091485 12 H 2.182195 3.523661 3.969231 3.463264 2.142950 13 H 2.172404 3.429105 4.686606 4.986025 4.248884 14 H 3.429098 2.172402 2.927268 4.248882 4.986017 15 O 3.492770 3.492637 4.851329 5.793857 5.794022 16 O 3.492810 3.493305 4.852195 5.794409 5.794030 17 S 2.558254 2.558252 4.000143 4.935246 4.935245 6 7 8 9 10 6 C 0.000000 7 C 2.526538 0.000000 8 C 3.710915 2.566294 0.000000 9 H 3.969232 4.562191 2.798006 0.000000 10 H 3.405562 5.277777 4.644768 2.506652 0.000000 11 H 2.133598 4.644764 5.277769 4.320533 2.447512 12 H 1.090648 2.797993 4.562176 5.059715 4.320537 13 H 2.927267 1.077324 3.619715 5.592296 6.060971 14 H 4.686596 3.619721 1.077329 2.780176 5.034514 15 O 4.851651 2.639285 2.638935 5.264298 6.812560 16 O 4.851376 2.638947 2.640080 5.265513 6.813287 17 S 4.000145 1.764042 1.764018 4.494932 5.981420 11 12 13 14 15 11 H 0.000000 12 H 2.506655 0.000000 13 H 5.034514 2.780171 0.000000 14 H 6.060964 5.592286 4.653297 0.000000 15 O 6.812869 5.264835 3.124882 3.124489 0.000000 16 O 6.812677 5.264175 3.124279 3.125884 2.492276 17 S 5.981421 4.494937 2.510375 2.510351 1.444342 16 17 16 O 0.000000 17 S 1.444366 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623484 -0.756351 0.000387 2 6 0 -0.623579 0.756426 -0.000248 3 6 0 -1.911962 1.439300 -0.000351 4 6 0 -3.060439 0.731354 -0.000196 5 6 0 -3.060349 -0.731566 0.000005 6 6 0 -1.911785 -1.439377 0.000309 7 6 0 0.609912 -1.283042 0.000661 8 6 0 0.609759 1.283252 -0.000337 9 1 0 -1.895217 2.529820 -0.000558 10 1 0 -4.034626 1.223591 -0.000115 11 1 0 -4.034476 -1.223921 -0.000175 12 1 0 -1.894909 -2.529894 0.000544 13 1 0 0.877814 -2.326524 0.001344 14 1 0 0.877535 2.326772 -0.000810 15 8 0 2.550455 0.001065 1.246128 16 8 0 2.550783 -0.001430 -1.246146 17 16 0 1.820346 0.000194 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6278877 0.6871163 0.6100151 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8704937026 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 0.000011 -0.000018 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182949651607E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095705 -0.000110432 -0.000018904 2 6 0.000137132 0.000019411 0.000021652 3 6 0.000006798 0.000032024 -0.000007106 4 6 -0.000010420 0.000057932 0.000001230 5 6 -0.000046112 -0.000043171 0.000000877 6 6 -0.000022500 -0.000021086 0.000018655 7 6 -0.000168873 0.000112018 0.000012709 8 6 -0.000144061 -0.000003936 -0.000098456 9 1 0.000015351 -0.000007554 0.000001500 10 1 -0.000010286 -0.000008708 -0.000004556 11 1 -0.000001472 0.000013027 0.000002397 12 1 0.000016237 -0.000004575 -0.000002632 13 1 0.000001234 -0.000033444 -0.000005034 14 1 0.000017359 0.000025146 0.000010818 15 8 0.000090249 -0.000024729 0.000023043 16 8 0.000056684 0.000052691 -0.000013478 17 16 -0.000033025 -0.000054614 0.000057286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168873 RMS 0.000054035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111028 RMS 0.000030567 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -8.33D-07 DEPred=-7.40D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.63D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01415 0.01571 0.01697 0.02024 0.02081 Eigenvalues --- 0.02120 0.02129 0.02170 0.02178 0.02237 Eigenvalues --- 0.03065 0.03576 0.04558 0.06859 0.09479 Eigenvalues --- 0.10913 0.14573 0.15990 0.16000 0.16000 Eigenvalues --- 0.16003 0.17818 0.19568 0.22001 0.22563 Eigenvalues --- 0.24077 0.24644 0.31376 0.33654 0.33669 Eigenvalues --- 0.33804 0.33878 0.35099 0.35232 0.35558 Eigenvalues --- 0.37483 0.39912 0.42142 0.46375 0.47647 Eigenvalues --- 0.49856 0.58088 0.72134 0.76406 1.11250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.67262412D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85767 0.37854 -0.21290 -0.04112 0.01781 Iteration 1 RMS(Cart)= 0.00037439 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85874 0.00004 -0.00012 0.00014 0.00002 2.85875 R2 2.75553 0.00003 -0.00008 0.00010 0.00001 2.75555 R3 2.53440 -0.00011 0.00008 -0.00021 -0.00012 2.53427 R4 2.75553 0.00003 -0.00008 0.00009 0.00001 2.75554 R5 2.53440 -0.00010 0.00008 -0.00018 -0.00010 2.53429 R6 2.54951 0.00004 0.00000 0.00005 0.00005 2.54956 R7 2.06103 0.00000 0.00003 -0.00001 0.00002 2.06105 R8 2.76452 0.00006 -0.00013 0.00015 0.00002 2.76454 R9 2.06261 0.00000 0.00001 0.00001 0.00001 2.06262 R10 2.54952 0.00004 0.00000 0.00004 0.00004 2.54956 R11 2.06261 0.00000 0.00001 0.00001 0.00001 2.06262 R12 2.06103 0.00000 0.00003 -0.00001 0.00002 2.06105 R13 2.03585 0.00003 -0.00012 0.00010 -0.00001 2.03583 R14 3.33356 0.00008 -0.00011 0.00021 0.00010 3.33366 R15 2.03586 0.00003 -0.00012 0.00010 -0.00002 2.03584 R16 3.33351 0.00004 -0.00012 0.00020 0.00008 3.33359 R17 2.72941 0.00007 0.00004 0.00000 0.00003 2.72945 R18 2.72946 0.00002 0.00002 -0.00006 -0.00004 2.72941 A1 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 A2 1.97444 0.00000 -0.00001 -0.00002 -0.00003 1.97441 A3 2.25051 -0.00001 0.00001 0.00002 0.00003 2.25054 A4 2.05824 0.00000 0.00000 -0.00001 -0.00001 2.05823 A5 1.97443 0.00001 0.00000 0.00000 -0.00001 1.97442 A6 2.25052 -0.00001 0.00000 0.00001 0.00002 2.25054 A7 2.10181 0.00000 0.00002 0.00000 0.00002 2.10183 A8 2.04282 -0.00002 0.00001 -0.00007 -0.00006 2.04276 A9 2.13856 0.00002 -0.00003 0.00007 0.00004 2.13860 A10 2.12314 0.00000 -0.00002 0.00001 -0.00001 2.12313 A11 2.12132 0.00002 -0.00002 0.00002 0.00001 2.12133 A12 2.03872 -0.00001 0.00003 -0.00003 0.00000 2.03872 A13 2.12315 -0.00001 -0.00002 0.00000 -0.00002 2.12313 A14 2.03872 -0.00001 0.00003 -0.00003 0.00001 2.03872 A15 2.12132 0.00002 -0.00001 0.00003 0.00001 2.12133 A16 2.10181 0.00000 0.00002 0.00000 0.00002 2.10183 A17 2.04282 -0.00002 0.00001 -0.00007 -0.00006 2.04276 A18 2.13856 0.00002 -0.00003 0.00007 0.00004 2.13860 A19 2.22569 0.00000 0.00006 0.00004 0.00011 2.22580 A20 1.92342 0.00001 -0.00001 0.00010 0.00009 1.92352 A21 2.13407 -0.00001 -0.00007 -0.00014 -0.00020 2.13387 A22 2.22568 0.00000 0.00005 0.00004 0.00010 2.22578 A23 1.92345 0.00001 -0.00001 0.00009 0.00008 1.92352 A24 2.13406 -0.00001 -0.00007 -0.00012 -0.00018 2.13388 A25 1.62904 -0.00004 0.00004 -0.00016 -0.00013 1.62891 A26 1.92469 0.00008 0.00000 0.00048 0.00048 1.92517 A27 1.92473 0.00009 -0.00001 0.00045 0.00044 1.92517 A28 2.08143 -0.00009 -0.00033 -0.00025 -0.00058 2.08084 A29 4.00612 -0.00001 -0.00033 0.00023 -0.00010 4.00602 A30 4.00615 0.00001 -0.00034 0.00020 -0.00014 4.00601 A31 4.02970 -0.00003 -0.00023 -0.00073 -0.00097 4.02873 A32 4.02836 0.00006 0.00027 0.00097 0.00123 4.02960 D1 0.00043 0.00000 -0.00021 -0.00022 -0.00043 -0.00001 D2 -3.14142 0.00000 -0.00001 -0.00024 -0.00025 3.14152 D3 -3.14141 0.00000 -0.00001 -0.00027 -0.00028 3.14150 D4 -0.00006 0.00000 0.00019 -0.00029 -0.00010 -0.00016 D5 -0.00027 0.00000 0.00016 0.00014 0.00031 0.00004 D6 3.14136 0.00000 0.00021 0.00011 0.00032 -3.14151 D7 -3.14158 0.00000 -0.00007 0.00020 0.00013 -3.14145 D8 0.00005 0.00000 -0.00003 0.00017 0.00014 0.00019 D9 3.14132 0.00001 0.00023 0.00010 0.00033 -3.14154 D10 -0.00016 0.00001 -0.00006 0.00050 0.00044 0.00028 D11 -0.00054 0.00001 0.00045 0.00005 0.00050 -0.00004 D12 3.14116 0.00001 0.00017 0.00044 0.00061 -3.14141 D13 -0.00026 0.00000 0.00016 0.00013 0.00029 0.00003 D14 3.14133 0.00000 0.00021 0.00014 0.00036 -3.14150 D15 -3.14156 0.00000 -0.00008 0.00015 0.00007 -3.14149 D16 0.00004 0.00000 -0.00003 0.00017 0.00014 0.00018 D17 3.14152 0.00000 0.00015 -0.00018 -0.00004 3.14148 D18 0.00026 -0.00002 -0.00023 -0.00007 -0.00029 -0.00004 D19 -0.00036 0.00001 0.00038 -0.00021 0.00017 -0.00019 D20 3.14156 -0.00001 0.00001 -0.00009 -0.00009 3.14148 D21 -0.00006 0.00000 -0.00006 0.00005 -0.00001 -0.00007 D22 3.14143 0.00000 -0.00006 0.00011 0.00005 3.14148 D23 3.14153 0.00000 -0.00011 0.00003 -0.00008 3.14145 D24 -0.00017 0.00000 -0.00011 0.00010 -0.00002 -0.00019 D25 0.00023 0.00000 0.00001 -0.00014 -0.00013 0.00010 D26 -3.14129 0.00000 0.00001 -0.00016 -0.00015 -3.14143 D27 -3.14126 0.00000 0.00001 -0.00020 -0.00019 -3.14145 D28 0.00041 0.00000 0.00001 -0.00022 -0.00021 0.00020 D29 -0.00005 0.00000 -0.00006 0.00003 -0.00003 -0.00008 D30 3.14150 0.00000 -0.00011 0.00007 -0.00004 3.14146 D31 3.14147 0.00000 -0.00007 0.00006 -0.00002 3.14145 D32 -0.00017 0.00000 -0.00012 0.00009 -0.00003 -0.00019 D33 0.00026 -0.00002 -0.00006 -0.00046 -0.00052 -0.00026 D34 -1.97432 0.00003 -0.00011 0.00038 0.00027 -1.97405 D35 -3.14123 -0.00002 -0.00032 -0.00009 -0.00042 3.14154 D36 1.16738 0.00003 -0.00038 0.00075 0.00038 1.16776 D37 -0.00030 0.00002 0.00017 0.00030 0.00046 0.00017 D38 -1.97392 0.00000 -0.00024 -0.00009 -0.00033 -1.97425 D39 -3.14158 0.00000 -0.00018 0.00040 0.00022 -3.14136 D40 1.16798 -0.00002 -0.00059 0.00002 -0.00057 1.16741 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001906 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-2.347606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393599 -0.732874 0.085949 2 6 0 0.108220 0.683851 -0.086076 3 6 0 -0.879643 1.753607 -0.163568 4 6 0 -2.197093 1.474183 -0.082891 5 6 0 -2.682377 0.104142 0.083414 6 6 0 -1.834556 -0.942277 0.163790 7 6 0 0.594218 -1.637948 0.145562 8 6 0 1.445488 0.765325 -0.146051 9 1 0 -0.501997 2.769246 -0.287672 10 1 0 -2.952037 2.260506 -0.138639 11 1 0 -3.763941 -0.031641 0.139400 12 1 0 -2.180398 -1.969184 0.287877 13 1 0 0.500683 -2.704629 0.264109 14 1 0 2.044196 1.653051 -0.264821 15 8 0 2.897374 -0.950521 1.237517 16 8 0 2.802254 -1.217858 -1.238120 17 16 0 2.161018 -0.840493 -0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512787 0.000000 3 C 2.545798 1.458169 0.000000 4 C 2.855205 2.437028 1.349171 0.000000 5 C 2.437029 2.855210 2.455929 1.462932 0.000000 6 C 1.458172 2.545801 2.878683 2.455924 1.349169 7 C 1.341080 2.383400 3.710859 4.186760 3.711444 8 C 2.383415 1.341089 2.526508 3.711450 4.186776 9 H 3.523662 2.182174 1.090661 2.143006 3.463314 10 H 3.944156 3.442932 2.133632 1.091491 2.184474 11 H 3.442933 3.944160 3.405595 2.184475 1.091490 12 H 2.182175 3.523664 3.969249 3.463310 2.143004 13 H 2.172395 3.429060 4.686585 4.986068 4.248967 14 H 3.429070 2.172395 2.927319 4.248955 4.986069 15 O 3.493420 3.493200 4.851928 5.794502 5.794643 16 O 3.493114 3.493067 4.851869 5.794403 5.794421 17 S 2.558333 2.558316 4.000209 4.935352 4.935362 6 7 8 9 10 6 C 0.000000 7 C 2.526506 0.000000 8 C 3.710875 2.566207 0.000000 9 H 3.969249 4.562098 2.797938 0.000000 10 H 3.405591 5.277749 4.644766 2.506736 0.000000 11 H 2.133631 4.644761 5.277763 4.320606 2.447535 12 H 1.090661 2.797940 4.562114 5.059744 4.320603 13 H 2.927334 1.077317 3.619595 5.592239 6.061027 14 H 4.686592 3.619602 1.077319 2.780200 5.034607 15 O 4.852228 2.639971 2.639386 5.264845 6.813230 16 O 4.851938 2.639407 2.639402 5.264830 6.813204 17 S 4.000231 1.764095 1.764062 4.494945 5.981530 11 12 13 14 15 11 H 0.000000 12 H 2.506735 0.000000 13 H 5.034623 2.780223 0.000000 14 H 6.061026 5.592250 4.653125 0.000000 15 O 6.813465 5.265288 3.125467 3.124663 0.000000 16 O 6.813192 5.264977 3.124805 3.124753 2.491846 17 S 5.981543 4.494976 2.510290 2.510269 1.444360 16 17 16 O 0.000000 17 S 1.444343 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623652 -0.756426 0.000026 2 6 0 -0.623579 0.756361 -0.000126 3 6 0 -1.911894 1.439370 -0.000136 4 6 0 -3.060480 0.731549 0.000019 5 6 0 -3.060552 -0.731383 0.000115 6 6 0 -1.912035 -1.439312 0.000164 7 6 0 0.609642 -1.283189 -0.000097 8 6 0 0.609772 1.283018 -0.000154 9 1 0 -1.894972 2.529900 -0.000341 10 1 0 -4.034618 1.223898 0.000120 11 1 0 -4.034738 -1.223637 0.000085 12 1 0 -1.895217 -2.529844 0.000355 13 1 0 0.877572 -2.326657 -0.000078 14 1 0 0.877775 2.326469 -0.000349 15 8 0 2.551063 0.000446 1.245943 16 8 0 2.550877 -0.000205 -1.245903 17 16 0 1.820335 -0.000124 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6281586 0.6870543 0.6099557 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8670281801 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000013 0.000021 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = -0.182951051641E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044703 -0.000056313 -0.000007311 2 6 0.000081631 0.000020713 0.000004421 3 6 -0.000028097 0.000028956 -0.000010908 4 6 0.000020731 0.000059885 -0.000005623 5 6 -0.000020363 -0.000056462 0.000004177 6 6 -0.000035769 -0.000010185 0.000003133 7 6 -0.000028878 0.000047819 0.000054788 8 6 -0.000105017 0.000010888 0.000003675 9 1 0.000007288 -0.000011095 0.000005821 10 1 -0.000004721 -0.000012214 -0.000001746 11 1 0.000003226 0.000012585 0.000003243 12 1 0.000012853 0.000004555 -0.000005141 13 1 -0.000010877 -0.000038079 -0.000001695 14 1 0.000018096 0.000035701 -0.000001630 15 8 -0.000014291 -0.000030827 0.000047095 16 8 0.000028314 -0.000028966 -0.000054103 17 16 0.000031170 0.000023040 -0.000038195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105017 RMS 0.000032923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066511 RMS 0.000017815 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.40D-07 DEPred=-2.35D-07 R= 5.96D-01 Trust test= 5.96D-01 RLast= 2.61D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 0 0 1 0 -1 0 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.01408 0.01576 0.01701 0.02037 0.02081 Eigenvalues --- 0.02125 0.02137 0.02173 0.02178 0.02237 Eigenvalues --- 0.03143 0.04490 0.05873 0.06683 0.09450 Eigenvalues --- 0.11252 0.14020 0.15940 0.16000 0.16000 Eigenvalues --- 0.16012 0.16251 0.19411 0.22003 0.22553 Eigenvalues --- 0.24101 0.24650 0.31102 0.33654 0.33681 Eigenvalues --- 0.33804 0.33894 0.35099 0.35239 0.35296 Eigenvalues --- 0.38206 0.40307 0.42144 0.46420 0.47659 Eigenvalues --- 0.49987 0.55904 0.70017 0.74838 1.11742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.11114935D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84815 0.30868 -0.30321 0.12816 0.01822 Iteration 1 RMS(Cart)= 0.00012027 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85875 0.00004 0.00003 0.00005 0.00008 2.85883 R2 2.75555 0.00002 0.00004 0.00002 0.00006 2.75560 R3 2.53427 -0.00003 -0.00007 -0.00001 -0.00008 2.53420 R4 2.75554 0.00003 0.00004 0.00001 0.00006 2.75560 R5 2.53429 -0.00005 -0.00007 -0.00004 -0.00011 2.53419 R6 2.54956 0.00000 0.00004 -0.00007 -0.00003 2.54954 R7 2.06105 -0.00001 0.00001 -0.00003 -0.00003 2.06102 R8 2.76454 0.00005 0.00007 0.00003 0.00010 2.76464 R9 2.06262 -0.00001 0.00000 -0.00002 -0.00002 2.06260 R10 2.54956 0.00000 0.00004 -0.00007 -0.00002 2.54954 R11 2.06262 0.00000 0.00000 -0.00002 -0.00002 2.06260 R12 2.06105 -0.00001 0.00000 -0.00003 -0.00003 2.06102 R13 2.03583 0.00004 0.00002 0.00007 0.00010 2.03593 R14 3.33366 0.00002 0.00003 0.00006 0.00008 3.33374 R15 2.03584 0.00004 0.00003 0.00007 0.00010 2.03593 R16 3.33359 0.00006 0.00004 0.00007 0.00010 3.33370 R17 2.72945 0.00004 -0.00001 0.00007 0.00005 2.72950 R18 2.72941 0.00007 0.00001 0.00007 0.00009 2.72950 A1 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 A2 1.97441 0.00001 0.00000 0.00002 0.00002 1.97443 A3 2.25054 -0.00001 0.00000 0.00000 -0.00001 2.25054 A4 2.05823 0.00000 0.00001 -0.00001 -0.00001 2.05822 A5 1.97442 0.00000 -0.00001 0.00002 0.00001 1.97443 A6 2.25054 0.00000 0.00000 -0.00001 0.00000 2.25053 A7 2.10183 0.00000 0.00000 0.00001 0.00000 2.10183 A8 2.04276 -0.00001 -0.00003 -0.00005 -0.00008 2.04268 A9 2.13860 0.00001 0.00003 0.00004 0.00008 2.13868 A10 2.12313 0.00000 -0.00001 0.00001 0.00000 2.12313 A11 2.12133 0.00001 0.00003 0.00005 0.00008 2.12142 A12 2.03872 -0.00001 -0.00002 -0.00006 -0.00009 2.03863 A13 2.12313 0.00000 0.00000 0.00001 0.00001 2.12313 A14 2.03872 -0.00001 -0.00003 -0.00006 -0.00009 2.03864 A15 2.12133 0.00001 0.00003 0.00005 0.00008 2.12142 A16 2.10183 0.00000 0.00000 0.00001 0.00000 2.10183 A17 2.04276 -0.00001 -0.00003 -0.00005 -0.00008 2.04268 A18 2.13860 0.00001 0.00004 0.00004 0.00008 2.13868 A19 2.22580 -0.00001 -0.00002 0.00002 0.00000 2.22580 A20 1.92352 0.00000 0.00003 -0.00003 0.00000 1.92352 A21 2.13387 0.00001 -0.00001 0.00001 0.00001 2.13387 A22 2.22578 0.00000 -0.00002 0.00001 0.00000 2.22578 A23 1.92352 0.00000 0.00003 -0.00002 0.00001 1.92353 A24 2.13388 0.00001 -0.00001 0.00001 -0.00001 2.13388 A25 1.62891 -0.00001 -0.00004 0.00001 -0.00003 1.62888 A26 1.92517 0.00002 -0.00003 0.00013 0.00011 1.92528 A27 1.92517 0.00001 -0.00001 0.00014 0.00012 1.92529 A28 2.08084 0.00000 0.00010 -0.00003 0.00007 2.08092 A29 4.00602 0.00002 0.00007 0.00011 0.00018 4.00620 A30 4.00601 0.00001 0.00009 0.00011 0.00020 4.00621 A31 4.02873 0.00003 0.00035 0.00013 0.00049 4.02921 A32 4.02960 -0.00003 -0.00042 0.00000 -0.00042 4.02918 D1 -0.00001 0.00000 0.00014 -0.00017 -0.00003 -0.00004 D2 3.14152 0.00000 0.00008 -0.00002 0.00006 3.14158 D3 3.14150 0.00000 0.00009 -0.00002 0.00008 3.14157 D4 -0.00016 0.00000 0.00004 0.00013 0.00017 0.00000 D5 0.00004 0.00000 -0.00010 0.00012 0.00002 0.00005 D6 -3.14151 0.00000 -0.00012 0.00010 -0.00002 -3.14153 D7 -3.14145 0.00000 -0.00005 -0.00006 -0.00011 -3.14156 D8 0.00019 0.00000 -0.00007 -0.00008 -0.00015 0.00004 D9 -3.14154 0.00000 0.00023 -0.00027 -0.00004 -3.14158 D10 0.00028 -0.00001 -0.00016 -0.00012 -0.00028 0.00000 D11 -0.00004 0.00000 0.00018 -0.00010 0.00008 0.00003 D12 -3.14141 -0.00001 -0.00021 0.00005 -0.00015 -3.14157 D13 0.00003 0.00000 -0.00010 0.00012 0.00002 0.00005 D14 -3.14150 0.00000 -0.00013 0.00009 -0.00004 -3.14153 D15 -3.14149 0.00000 -0.00003 -0.00005 -0.00009 -3.14157 D16 0.00018 0.00000 -0.00007 -0.00008 -0.00015 0.00003 D17 3.14148 0.00001 0.00036 -0.00025 0.00011 3.14159 D18 -0.00004 0.00001 0.00010 -0.00007 0.00003 -0.00001 D19 -0.00019 0.00001 0.00030 -0.00008 0.00022 0.00003 D20 3.14148 0.00001 0.00004 0.00009 0.00014 -3.14157 D21 -0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00006 D22 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D23 3.14145 0.00000 0.00006 0.00001 0.00007 3.14152 D24 -0.00019 0.00000 0.00004 0.00007 0.00011 -0.00008 D25 0.00010 0.00000 0.00002 -0.00004 -0.00002 0.00007 D26 -3.14143 0.00000 0.00002 -0.00009 -0.00008 -3.14151 D27 -3.14145 0.00000 0.00003 -0.00009 -0.00006 -3.14151 D28 0.00020 0.00000 0.00004 -0.00015 -0.00011 0.00009 D29 -0.00008 0.00000 0.00003 -0.00002 0.00001 -0.00007 D30 3.14146 0.00000 0.00005 0.00001 0.00005 3.14152 D31 3.14145 0.00000 0.00003 0.00004 0.00007 3.14152 D32 -0.00019 0.00000 0.00004 0.00007 0.00011 -0.00008 D33 -0.00026 0.00002 0.00019 0.00007 0.00025 -0.00001 D34 -1.97405 0.00000 -0.00004 0.00012 0.00008 -1.97397 D35 3.14154 0.00000 -0.00018 0.00021 0.00004 3.14158 D36 1.16776 -0.00001 -0.00041 0.00027 -0.00014 1.16762 D37 0.00017 -0.00001 -0.00016 0.00001 -0.00016 0.00001 D38 -1.97425 0.00002 0.00017 0.00015 0.00032 -1.97394 D39 -3.14136 -0.00001 -0.00041 0.00017 -0.00023 -3.14159 D40 1.16741 0.00003 -0.00008 0.00032 0.00024 1.16765 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.715367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3411 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3411 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3492 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4629 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3492 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0773 -DE/DX = 0.0 ! ! R14 R(7,17) 1.7641 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0773 -DE/DX = 0.0 ! ! R16 R(8,17) 1.7641 -DE/DX = 0.0001 ! ! R17 R(15,17) 1.4444 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4443 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 117.9279 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.1254 -DE/DX = 0.0 ! ! A3 A(6,1,7) 128.9467 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9278 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1259 -DE/DX = 0.0 ! ! A6 A(3,2,8) 128.9463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4257 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.5326 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6465 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.5434 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.8101 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.8102 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4258 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.5326 -DE/DX = 0.0 ! ! A19 A(1,7,13) 127.5289 -DE/DX = 0.0 ! ! A20 A(1,7,17) 110.2094 -DE/DX = 0.0 ! ! A21 A(13,7,17) 122.2617 -DE/DX = 0.0 ! ! A22 A(2,8,14) 127.5278 -DE/DX = 0.0 ! ! A23 A(2,8,17) 110.2098 -DE/DX = 0.0 ! ! A24 A(14,8,17) 122.2624 -DE/DX = 0.0 ! ! A25 A(7,17,8) 93.3294 -DE/DX = 0.0 ! ! A26 A(7,17,16) 110.3043 -DE/DX = 0.0 ! ! A27 A(8,17,15) 110.3039 -DE/DX = 0.0 ! ! A28 A(15,17,16) 119.2235 -DE/DX = 0.0 ! ! A29 L(7,17,15,16,-1) 229.5278 -DE/DX = 0.0 ! ! A30 L(8,17,16,15,-1) 229.5274 -DE/DX = 0.0 ! ! A31 L(7,17,15,16,-2) 230.829 -DE/DX = 0.0 ! ! A32 L(8,17,16,15,-2) 230.8788 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9957 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9944 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9951 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0108 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -179.9968 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) 0.016 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.0026 -DE/DX = 0.0 ! ! D12 D(6,1,7,17) -179.9897 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9944 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.994 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.01 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 179.9935 -DE/DX = 0.0 ! ! D18 D(1,2,8,17) -0.0022 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0108 -DE/DX = 0.0 ! ! D20 D(3,2,8,17) -180.0065 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.004 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9935 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.9918 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0107 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0056 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.9909 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.992 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0115 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0045 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9926 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9919 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0111 -DE/DX = 0.0 ! ! D33 D(1,7,17,8) -0.0149 -DE/DX = 0.0 ! ! D34 D(1,7,17,16) -113.1046 -DE/DX = 0.0 ! ! D35 D(13,7,17,8) 179.9971 -DE/DX = 0.0 ! ! D36 D(13,7,17,16) 66.9075 -DE/DX = 0.0 ! ! D37 D(2,8,17,7) 0.0095 -DE/DX = 0.0 ! ! D38 D(2,8,17,15) -113.1164 -DE/DX = 0.0 ! ! D39 D(14,8,17,7) -179.9865 -DE/DX = 0.0 ! ! D40 D(14,8,17,15) 66.8876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393599 -0.732874 0.085949 2 6 0 0.108220 0.683851 -0.086076 3 6 0 -0.879643 1.753607 -0.163568 4 6 0 -2.197093 1.474183 -0.082891 5 6 0 -2.682377 0.104142 0.083414 6 6 0 -1.834556 -0.942277 0.163790 7 6 0 0.594218 -1.637948 0.145562 8 6 0 1.445488 0.765325 -0.146051 9 1 0 -0.501997 2.769246 -0.287672 10 1 0 -2.952037 2.260506 -0.138639 11 1 0 -3.763941 -0.031641 0.139400 12 1 0 -2.180398 -1.969184 0.287877 13 1 0 0.500683 -2.704629 0.264109 14 1 0 2.044196 1.653051 -0.264821 15 8 0 2.897374 -0.950521 1.237517 16 8 0 2.802254 -1.217858 -1.238120 17 16 0 2.161018 -0.840493 -0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512787 0.000000 3 C 2.545798 1.458169 0.000000 4 C 2.855205 2.437028 1.349171 0.000000 5 C 2.437029 2.855210 2.455929 1.462932 0.000000 6 C 1.458172 2.545801 2.878683 2.455924 1.349169 7 C 1.341080 2.383400 3.710859 4.186760 3.711444 8 C 2.383415 1.341089 2.526508 3.711450 4.186776 9 H 3.523662 2.182174 1.090661 2.143006 3.463314 10 H 3.944156 3.442932 2.133632 1.091491 2.184474 11 H 3.442933 3.944160 3.405595 2.184475 1.091490 12 H 2.182175 3.523664 3.969249 3.463310 2.143004 13 H 2.172395 3.429060 4.686585 4.986068 4.248967 14 H 3.429070 2.172395 2.927319 4.248955 4.986069 15 O 3.493420 3.493200 4.851928 5.794502 5.794643 16 O 3.493114 3.493067 4.851869 5.794403 5.794421 17 S 2.558333 2.558316 4.000209 4.935352 4.935362 6 7 8 9 10 6 C 0.000000 7 C 2.526506 0.000000 8 C 3.710875 2.566207 0.000000 9 H 3.969249 4.562098 2.797938 0.000000 10 H 3.405591 5.277749 4.644766 2.506736 0.000000 11 H 2.133631 4.644761 5.277763 4.320606 2.447535 12 H 1.090661 2.797940 4.562114 5.059744 4.320603 13 H 2.927334 1.077317 3.619595 5.592239 6.061027 14 H 4.686592 3.619602 1.077319 2.780200 5.034607 15 O 4.852228 2.639971 2.639386 5.264845 6.813230 16 O 4.851938 2.639407 2.639402 5.264830 6.813204 17 S 4.000231 1.764095 1.764062 4.494945 5.981530 11 12 13 14 15 11 H 0.000000 12 H 2.506735 0.000000 13 H 5.034623 2.780223 0.000000 14 H 6.061026 5.592250 4.653125 0.000000 15 O 6.813465 5.265288 3.125467 3.124663 0.000000 16 O 6.813192 5.264977 3.124805 3.124753 2.491846 17 S 5.981543 4.494976 2.510290 2.510269 1.444360 16 17 16 O 0.000000 17 S 1.444343 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623652 -0.756426 0.000026 2 6 0 -0.623579 0.756361 -0.000126 3 6 0 -1.911894 1.439370 -0.000136 4 6 0 -3.060480 0.731549 0.000019 5 6 0 -3.060552 -0.731383 0.000115 6 6 0 -1.912035 -1.439312 0.000164 7 6 0 0.609642 -1.283189 -0.000097 8 6 0 0.609772 1.283018 -0.000154 9 1 0 -1.894972 2.529900 -0.000341 10 1 0 -4.034618 1.223898 0.000120 11 1 0 -4.034738 -1.223637 0.000085 12 1 0 -1.895217 -2.529844 0.000355 13 1 0 0.877572 -2.326657 -0.000078 14 1 0 0.877775 2.326469 -0.000349 15 8 0 2.551063 0.000446 1.245943 16 8 0 2.550877 -0.000205 -1.245903 17 16 0 1.820335 -0.000124 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6281586 0.6870543 0.6099557 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17950 -1.12245 -1.05320 -1.04376 -1.00665 Alpha occ. eigenvalues -- -0.92078 -0.88047 -0.78471 -0.75419 -0.72607 Alpha occ. eigenvalues -- -0.65166 -0.62995 -0.60932 -0.56627 -0.54695 Alpha occ. eigenvalues -- -0.54419 -0.53725 -0.53347 -0.51465 -0.50249 Alpha occ. eigenvalues -- -0.46341 -0.44158 -0.43808 -0.42767 -0.42307 Alpha occ. eigenvalues -- -0.41328 -0.40660 -0.35624 Alpha virt. eigenvalues -- -0.07094 0.00099 0.00501 0.02721 0.06063 Alpha virt. eigenvalues -- 0.09386 0.11414 0.11611 0.12231 0.13194 Alpha virt. eigenvalues -- 0.14048 0.15245 0.15823 0.15998 0.17137 Alpha virt. eigenvalues -- 0.17931 0.18730 0.19465 0.19468 0.19676 Alpha virt. eigenvalues -- 0.20445 0.20921 0.32743 0.33197 0.33506 Alpha virt. eigenvalues -- 0.35151 0.36729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.872158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.872341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109528 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184650 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.693052 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.692908 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830354 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830346 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.781489 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.781490 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.902107 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.902144 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.566295 Mulliken charges: 1 1 C 0.127842 2 C 0.127659 3 C -0.184546 4 C -0.109628 5 C -0.109528 6 C -0.184650 7 C -0.693052 8 C -0.692908 9 H 0.169646 10 H 0.156521 11 H 0.156514 12 H 0.169654 13 H 0.218511 14 H 0.218510 15 O -0.902107 16 O -0.902144 17 S 2.433705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127842 2 C 0.127659 3 C -0.014900 4 C 0.046893 5 C 0.046987 6 C -0.014996 7 C -0.474541 8 C -0.474397 15 O -0.902107 16 O -0.902144 17 S 2.433705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3890 Y= -0.0016 Z= 0.0011 Tot= 7.3890 N-N= 3.208670281801D+02 E-N=-5.719903743016D+02 KE=-3.282448386474D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H6O2S1|DP2615|17-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.3935990114,-0.7328742147,0.0859485857|C,0.1082 204372,0.6838505459,-0.0860761388|C,-0.8796428131,1.7536072162,-0.1635 681215|C,-2.1970928566,1.4741826041,-0.0828908849|C,-2.6823773625,0.10 41420933,0.0834139761|C,-1.8345555295,-0.9422773141,0.1637896523|C,0.5 942182574,-1.6379475877,0.1455615856|C,1.4454880842,0.7653246708,-0.14 60514425|H,-0.5019972035,2.7692462436,-0.2876723172|H,-2.9520373422,2. 2605055772,-0.1386391546|H,-3.7639408463,-0.0316411111,0.139400092|H,- 2.180398475,-1.9691835483,0.2878774197|H,0.5006829237,-2.7046289956,0. 2641090764|H,2.044195791,1.6530510246,-0.2648211912|O,2.897373591,-0.9 505205476,1.237517485|O,2.8022540928,-1.2178584637,-1.2381196309|S,2.1 61018193,-0.8404927029,-0.0001621312||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0182951|RMSD=5.721e-009|RMSF=3.292e-005|Dipole=-2.7404692,0.9 699928,0.0007841|PG=C01 [X(C8H6O2S1)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 8 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:48:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3935990114,-0.7328742147,0.0859485857 C,0,0.1082204372,0.6838505459,-0.0860761388 C,0,-0.8796428131,1.7536072162,-0.1635681215 C,0,-2.1970928566,1.4741826041,-0.0828908849 C,0,-2.6823773625,0.1041420933,0.0834139761 C,0,-1.8345555295,-0.9422773141,0.1637896523 C,0,0.5942182574,-1.6379475877,0.1455615856 C,0,1.4454880842,0.7653246708,-0.1460514425 H,0,-0.5019972035,2.7692462436,-0.2876723172 H,0,-2.9520373422,2.2605055772,-0.1386391546 H,0,-3.7639408463,-0.0316411111,0.139400092 H,0,-2.180398475,-1.9691835483,0.2878774197 H,0,0.5006829237,-2.7046289956,0.2641090764 H,0,2.044195791,1.6530510246,-0.2648211912 O,0,2.897373591,-0.9505205476,1.237517485 O,0,2.8022540928,-1.2178584637,-1.2381196309 S,0,2.161018193,-0.8404927029,-0.0001621312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3411 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4582 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3411 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3492 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4629 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3492 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.7641 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.7641 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.4444 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4443 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9279 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.1254 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 128.9467 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9278 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.1259 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 128.9463 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4257 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0416 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.5326 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6465 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.5434 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 116.8101 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6462 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.8102 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5435 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4258 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0416 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 122.5326 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 127.5289 calculate D2E/DX2 analytically ! ! A20 A(1,7,17) 110.2094 calculate D2E/DX2 analytically ! ! A21 A(13,7,17) 122.2617 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 127.5278 calculate D2E/DX2 analytically ! ! A23 A(2,8,17) 110.2098 calculate D2E/DX2 analytically ! ! A24 A(14,8,17) 122.2624 calculate D2E/DX2 analytically ! ! A25 A(7,17,8) 93.3294 calculate D2E/DX2 analytically ! ! A26 A(7,17,16) 110.3043 calculate D2E/DX2 analytically ! ! A27 A(8,17,15) 110.3039 calculate D2E/DX2 analytically ! ! A28 A(15,17,16) 119.2235 calculate D2E/DX2 analytically ! ! A29 L(7,17,15,16,-1) 229.5278 calculate D2E/DX2 analytically ! ! A30 L(8,17,16,15,-1) 229.5274 calculate D2E/DX2 analytically ! ! A31 L(7,17,15,16,-2) 230.829 calculate D2E/DX2 analytically ! ! A32 L(8,17,16,15,-2) 230.8788 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9957 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9944 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0021 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9951 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0108 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -179.9968 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,17) 0.016 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.0026 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,17) -179.9897 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0016 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9944 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.994 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.01 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 179.9935 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,17) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -0.0108 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,17) 179.9935 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.004 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9935 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.9918 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0107 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0056 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.9909 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.992 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0115 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9926 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9919 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0111 calculate D2E/DX2 analytically ! ! D33 D(1,7,17,8) -0.0149 calculate D2E/DX2 analytically ! ! D34 D(1,7,17,16) -113.1046 calculate D2E/DX2 analytically ! ! D35 D(13,7,17,8) 179.9971 calculate D2E/DX2 analytically ! ! D36 D(13,7,17,16) 66.9075 calculate D2E/DX2 analytically ! ! D37 D(2,8,17,7) 0.0095 calculate D2E/DX2 analytically ! ! D38 D(2,8,17,15) -113.1164 calculate D2E/DX2 analytically ! ! D39 D(14,8,17,7) -179.9865 calculate D2E/DX2 analytically ! ! D40 D(14,8,17,15) 66.8876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393599 -0.732874 0.085949 2 6 0 0.108220 0.683851 -0.086076 3 6 0 -0.879643 1.753607 -0.163568 4 6 0 -2.197093 1.474183 -0.082891 5 6 0 -2.682377 0.104142 0.083414 6 6 0 -1.834556 -0.942277 0.163790 7 6 0 0.594218 -1.637948 0.145562 8 6 0 1.445488 0.765325 -0.146051 9 1 0 -0.501997 2.769246 -0.287672 10 1 0 -2.952037 2.260506 -0.138639 11 1 0 -3.763941 -0.031641 0.139400 12 1 0 -2.180398 -1.969184 0.287877 13 1 0 0.500683 -2.704629 0.264109 14 1 0 2.044196 1.653051 -0.264821 15 8 0 2.897374 -0.950521 1.237517 16 8 0 2.802254 -1.217858 -1.238120 17 16 0 2.161018 -0.840493 -0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512787 0.000000 3 C 2.545798 1.458169 0.000000 4 C 2.855205 2.437028 1.349171 0.000000 5 C 2.437029 2.855210 2.455929 1.462932 0.000000 6 C 1.458172 2.545801 2.878683 2.455924 1.349169 7 C 1.341080 2.383400 3.710859 4.186760 3.711444 8 C 2.383415 1.341089 2.526508 3.711450 4.186776 9 H 3.523662 2.182174 1.090661 2.143006 3.463314 10 H 3.944156 3.442932 2.133632 1.091491 2.184474 11 H 3.442933 3.944160 3.405595 2.184475 1.091490 12 H 2.182175 3.523664 3.969249 3.463310 2.143004 13 H 2.172395 3.429060 4.686585 4.986068 4.248967 14 H 3.429070 2.172395 2.927319 4.248955 4.986069 15 O 3.493420 3.493200 4.851928 5.794502 5.794643 16 O 3.493114 3.493067 4.851869 5.794403 5.794421 17 S 2.558333 2.558316 4.000209 4.935352 4.935362 6 7 8 9 10 6 C 0.000000 7 C 2.526506 0.000000 8 C 3.710875 2.566207 0.000000 9 H 3.969249 4.562098 2.797938 0.000000 10 H 3.405591 5.277749 4.644766 2.506736 0.000000 11 H 2.133631 4.644761 5.277763 4.320606 2.447535 12 H 1.090661 2.797940 4.562114 5.059744 4.320603 13 H 2.927334 1.077317 3.619595 5.592239 6.061027 14 H 4.686592 3.619602 1.077319 2.780200 5.034607 15 O 4.852228 2.639971 2.639386 5.264845 6.813230 16 O 4.851938 2.639407 2.639402 5.264830 6.813204 17 S 4.000231 1.764095 1.764062 4.494945 5.981530 11 12 13 14 15 11 H 0.000000 12 H 2.506735 0.000000 13 H 5.034623 2.780223 0.000000 14 H 6.061026 5.592250 4.653125 0.000000 15 O 6.813465 5.265288 3.125467 3.124663 0.000000 16 O 6.813192 5.264977 3.124805 3.124753 2.491846 17 S 5.981543 4.494976 2.510290 2.510269 1.444360 16 17 16 O 0.000000 17 S 1.444343 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623652 -0.756426 0.000026 2 6 0 -0.623579 0.756361 -0.000126 3 6 0 -1.911894 1.439370 -0.000136 4 6 0 -3.060480 0.731549 0.000019 5 6 0 -3.060552 -0.731383 0.000115 6 6 0 -1.912035 -1.439312 0.000164 7 6 0 0.609642 -1.283189 -0.000097 8 6 0 0.609772 1.283018 -0.000154 9 1 0 -1.894972 2.529900 -0.000341 10 1 0 -4.034618 1.223898 0.000120 11 1 0 -4.034738 -1.223637 0.000085 12 1 0 -1.895217 -2.529844 0.000355 13 1 0 0.877572 -2.326657 -0.000078 14 1 0 0.877775 2.326469 -0.000349 15 8 0 2.551063 0.000446 1.245943 16 8 0 2.550877 -0.000205 -1.245903 17 16 0 1.820335 -0.000124 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6281586 0.6870543 0.6099557 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.8670281801 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\optimisation product.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=1900447. 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) = -0.182951051652E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9994 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=2.92D-01 Max=4.52D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=4.44D-02 Max=3.53D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.00D-02 Max=1.10D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=2.30D-03 Max=2.01D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=5.54D-04 Max=5.45D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=1.08D-04 Max=1.36D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.88D-05 Max=1.41D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 41 RMS=3.57D-06 Max=2.42D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 26 RMS=6.25D-07 Max=5.27D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 2 RMS=9.81D-08 Max=8.33D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-08 Max=1.26D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=1.51D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 94.05 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17950 -1.12245 -1.05320 -1.04376 -1.00665 Alpha occ. eigenvalues -- -0.92078 -0.88047 -0.78471 -0.75419 -0.72607 Alpha occ. eigenvalues -- -0.65166 -0.62995 -0.60932 -0.56627 -0.54695 Alpha occ. eigenvalues -- -0.54419 -0.53725 -0.53347 -0.51465 -0.50249 Alpha occ. eigenvalues -- -0.46341 -0.44158 -0.43808 -0.42767 -0.42307 Alpha occ. eigenvalues -- -0.41328 -0.40660 -0.35624 Alpha virt. eigenvalues -- -0.07094 0.00099 0.00501 0.02721 0.06063 Alpha virt. eigenvalues -- 0.09386 0.11414 0.11611 0.12231 0.13194 Alpha virt. eigenvalues -- 0.14048 0.15245 0.15823 0.15998 0.17137 Alpha virt. eigenvalues -- 0.17931 0.18730 0.19465 0.19468 0.19676 Alpha virt. eigenvalues -- 0.20445 0.20921 0.32743 0.33197 0.33506 Alpha virt. eigenvalues -- 0.35151 0.36729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.872158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.872341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109528 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184650 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.693052 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.692908 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830354 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830346 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.781489 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.781490 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.902107 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.902144 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.566295 Mulliken charges: 1 1 C 0.127842 2 C 0.127659 3 C -0.184546 4 C -0.109628 5 C -0.109528 6 C -0.184650 7 C -0.693052 8 C -0.692908 9 H 0.169646 10 H 0.156521 11 H 0.156514 12 H 0.169654 13 H 0.218511 14 H 0.218510 15 O -0.902107 16 O -0.902144 17 S 2.433705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127842 2 C 0.127659 3 C -0.014900 4 C 0.046893 5 C 0.046987 6 C -0.014996 7 C -0.474541 8 C -0.474397 15 O -0.902107 16 O -0.902144 17 S 2.433705 APT charges: 1 1 C 0.187155 2 C 0.186682 3 C -0.257431 4 C -0.111567 5 C -0.111234 6 C -0.257702 7 C -0.825943 8 C -0.825578 9 H 0.200322 10 H 0.198784 11 H 0.198774 12 H 0.200340 13 H 0.300862 14 H 0.300842 15 O -1.187906 16 O -1.187886 17 S 2.991515 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.187155 2 C 0.186682 3 C -0.057109 4 C 0.087217 5 C 0.087540 6 C -0.057362 7 C -0.525081 8 C -0.524735 15 O -1.187906 16 O -1.187886 17 S 2.991515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3890 Y= -0.0016 Z= 0.0011 Tot= 7.3890 N-N= 3.208670281801D+02 E-N=-5.719903742972D+02 KE=-3.282448386764D+01 Exact polarizability: 147.336 0.004 97.753 -0.002 0.003 37.070 Approx polarizability: 109.141 0.004 69.105 -0.002 0.002 28.518 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 --- -4.9192 -2.5335 -1.6610 -0.0039 0.0171 0.0657 Low frequencies --- 89.1536 117.3639 194.3202 Diagonal vibrational polarizability: 49.9504346 20.9703209 42.3107793 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 -- 89.1535 117.3639 194.3202 Red. masses -- 7.2277 4.6804 4.3398 Frc consts -- 0.0338 0.0380 0.0966 IR Inten -- 3.4798 0.0000 5.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.19 2 6 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.19 3 6 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.20 4 6 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 -0.16 5 6 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.16 6 6 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.20 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.09 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.09 9 1 0.00 0.00 -0.05 0.00 0.00 0.44 0.00 0.00 0.41 10 1 0.00 0.00 0.42 0.00 0.00 0.35 0.00 0.00 -0.36 11 1 0.00 0.00 0.42 0.00 0.00 -0.35 0.00 0.00 -0.36 12 1 0.00 0.00 -0.05 0.00 0.00 -0.44 0.00 0.00 0.41 13 1 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 -0.26 14 1 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 -0.26 15 8 -0.30 0.00 0.14 0.00 0.24 0.00 -0.14 0.00 0.00 16 8 0.30 0.00 0.14 0.00 -0.24 0.00 0.14 0.00 0.00 17 16 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.09 4 5 6 A A A Frequencies -- 279.0754 296.2736 313.3975 Red. masses -- 3.9574 6.5643 11.4734 Frc consts -- 0.1816 0.3395 0.6639 IR Inten -- 0.0000 21.4556 30.1281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.01 0.26 0.00 0.15 -0.01 0.00 2 6 0.00 0.00 -0.11 -0.01 0.26 0.00 0.15 0.01 0.00 3 6 0.00 0.00 0.00 -0.15 0.02 0.00 0.21 0.05 0.00 4 6 0.00 0.00 0.11 -0.06 -0.17 0.00 0.24 0.00 0.00 5 6 0.00 0.00 -0.11 0.06 -0.17 0.00 0.24 0.00 0.00 6 6 0.00 0.00 0.00 0.15 0.02 0.00 0.21 -0.05 0.00 7 6 0.00 0.00 0.23 -0.04 0.18 0.00 0.09 -0.09 0.00 8 6 0.00 0.00 -0.23 0.04 0.18 0.00 0.09 0.09 0.00 9 1 0.00 0.00 0.08 -0.37 0.03 0.00 0.21 0.04 0.00 10 1 0.00 0.00 0.33 -0.12 -0.28 0.00 0.23 -0.03 0.00 11 1 0.00 0.00 -0.33 0.12 -0.28 0.00 0.23 0.03 0.00 12 1 0.00 0.00 -0.08 0.37 0.03 0.00 0.21 -0.04 0.00 13 1 0.00 0.00 0.51 -0.12 0.16 0.00 0.11 -0.09 0.00 14 1 0.00 0.00 -0.51 0.12 0.16 0.00 0.11 0.09 0.00 15 8 0.00 -0.21 0.00 0.00 -0.26 0.00 -0.44 0.00 0.19 16 8 0.00 0.21 0.00 0.00 -0.26 0.00 -0.44 0.00 -0.19 17 16 0.00 0.00 0.00 0.00 0.04 0.00 -0.11 0.00 0.00 7 8 9 A A A Frequencies -- 414.9265 425.1063 426.1643 Red. masses -- 3.6270 2.3699 8.1464 Frc consts -- 0.3679 0.2523 0.8717 IR Inten -- 38.6482 0.0007 68.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.07 0.02 0.21 0.00 2 6 0.00 0.00 0.16 0.00 0.00 0.07 -0.02 0.21 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.14 -0.13 0.08 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.17 -0.06 -0.05 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.17 0.06 -0.05 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 -0.14 0.13 0.08 0.00 7 6 0.00 0.00 0.15 0.00 0.00 0.10 -0.07 -0.06 0.00 8 6 0.00 0.00 0.15 0.00 0.00 -0.10 0.07 -0.06 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.22 -0.27 0.08 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.58 -0.12 -0.17 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.58 0.12 -0.17 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.22 0.27 0.08 0.00 13 1 0.00 0.00 0.36 0.00 0.00 0.23 -0.40 -0.15 0.00 14 1 0.00 0.00 0.36 0.00 0.00 -0.23 0.40 -0.15 0.00 15 8 -0.14 0.00 -0.05 0.00 -0.03 0.00 0.00 0.23 0.00 16 8 0.14 0.00 -0.05 0.00 0.03 0.00 0.00 0.23 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 -0.35 0.00 10 11 12 A A A Frequencies -- 432.1445 501.1021 510.1171 Red. masses -- 2.2948 11.4384 7.2404 Frc consts -- 0.2525 1.6923 1.1101 IR Inten -- 0.0009 129.2584 7.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.07 0.02 0.00 -0.23 0.08 0.00 2 6 0.00 0.00 -0.16 0.07 -0.02 0.00 0.23 0.08 0.00 3 6 0.00 0.00 0.09 -0.12 -0.26 0.00 0.22 -0.11 0.00 4 6 0.00 0.00 -0.04 -0.30 -0.02 0.00 0.24 -0.18 0.00 5 6 0.00 0.00 -0.04 -0.30 0.02 0.00 -0.24 -0.18 0.00 6 6 0.00 0.00 0.09 -0.12 0.26 0.00 -0.22 -0.11 0.00 7 6 0.00 0.00 0.12 0.12 0.06 0.00 -0.24 0.09 0.00 8 6 0.00 0.00 0.12 0.12 -0.06 0.00 0.24 0.09 0.00 9 1 0.00 0.00 0.38 -0.12 -0.24 0.00 0.05 -0.11 0.00 10 1 0.00 0.00 0.03 -0.21 0.14 0.00 0.32 0.02 0.00 11 1 0.00 0.00 0.03 -0.21 -0.14 0.00 -0.32 0.02 0.00 12 1 0.00 0.00 0.38 -0.12 0.24 0.00 -0.05 -0.11 0.00 13 1 0.00 0.00 0.55 0.10 0.06 0.00 -0.31 0.07 0.00 14 1 0.00 0.00 0.55 0.10 -0.06 0.00 0.31 0.07 0.00 15 8 -0.06 0.00 -0.02 -0.13 0.00 0.30 0.00 0.08 0.00 16 8 0.06 0.00 -0.02 -0.13 0.00 -0.30 0.00 0.08 0.00 17 16 0.00 0.00 -0.05 0.31 0.00 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.2148 702.6264 768.0416 Red. masses -- 8.3142 2.7709 5.6989 Frc consts -- 1.7472 0.8060 1.9806 IR Inten -- 33.4632 0.0000 6.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.01 0.00 0.00 0.00 0.27 -0.03 -0.07 0.00 2 6 -0.21 0.01 0.00 0.00 0.00 -0.27 0.03 -0.07 0.00 3 6 -0.05 0.34 0.00 0.00 0.00 0.03 0.06 -0.11 0.00 4 6 0.15 0.03 0.00 0.00 0.00 -0.07 -0.01 0.05 0.00 5 6 0.15 -0.03 0.00 0.00 0.00 0.07 0.01 0.05 0.00 6 6 -0.05 -0.34 0.00 0.00 0.00 -0.03 -0.06 -0.11 0.00 7 6 -0.10 0.22 0.00 0.00 0.00 -0.03 0.16 0.34 0.00 8 6 -0.10 -0.22 0.00 0.00 0.00 0.03 -0.16 0.34 0.00 9 1 -0.08 0.32 0.00 0.00 0.00 0.53 0.17 -0.10 0.00 10 1 0.03 -0.19 0.00 0.00 0.00 -0.09 0.04 0.13 0.00 11 1 0.03 0.19 0.00 0.00 0.00 0.09 -0.04 0.13 0.00 12 1 -0.08 -0.32 0.00 0.00 0.00 -0.53 -0.17 -0.10 0.00 13 1 -0.16 0.20 0.00 0.00 0.00 -0.37 0.36 0.36 0.00 14 1 -0.16 -0.20 0.00 0.00 0.00 0.37 -0.36 0.36 0.00 15 8 -0.01 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 16 17 18 A A A Frequencies -- 789.8574 827.5157 827.7023 Red. masses -- 1.2509 6.0968 6.1972 Frc consts -- 0.4598 2.4598 2.5015 IR Inten -- 42.2148 0.8315 44.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.13 0.01 0.00 -0.05 0.13 0.00 2 6 0.00 0.00 -0.04 -0.14 -0.01 0.00 -0.03 -0.13 0.00 3 6 0.00 0.00 0.07 0.05 0.23 0.00 0.09 -0.16 0.00 4 6 0.00 0.00 0.05 0.30 -0.17 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.05 -0.30 -0.16 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.07 -0.04 0.25 0.00 0.10 0.13 0.00 7 6 0.00 0.00 -0.04 0.19 0.00 0.00 0.05 0.41 0.00 8 6 0.00 0.00 -0.04 -0.18 -0.05 0.00 0.07 -0.40 0.00 9 1 0.00 0.00 -0.38 -0.11 0.22 0.00 0.25 -0.16 0.00 10 1 0.00 0.00 -0.56 0.31 -0.08 0.00 0.07 0.13 0.00 11 1 0.00 0.00 -0.56 -0.30 -0.09 0.00 0.11 -0.12 0.00 12 1 0.00 0.00 -0.38 0.14 0.23 0.00 0.23 0.13 0.00 13 1 0.00 0.00 0.17 0.33 0.04 0.00 0.09 0.40 0.00 14 1 0.00 0.00 0.17 -0.31 -0.02 0.00 0.13 -0.40 0.00 15 8 0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.06 16 8 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 0.06 17 16 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.09 0.00 0.00 19 20 21 A A A Frequencies -- 855.6457 872.7604 922.1755 Red. masses -- 2.7001 1.3349 1.7110 Frc consts -- 1.1647 0.5991 0.8573 IR Inten -- 66.8847 0.0000 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 2 6 0.05 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.10 3 6 -0.09 0.10 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 4 6 -0.05 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.07 5 6 -0.05 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.07 6 6 -0.09 -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 7 6 0.16 0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.10 8 6 0.16 -0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 9 1 -0.23 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 0.40 10 1 -0.10 -0.07 0.00 0.00 0.00 -0.19 0.00 0.00 0.34 11 1 -0.10 0.07 0.00 0.00 0.00 0.19 0.00 0.00 -0.35 12 1 -0.23 -0.11 0.00 0.00 0.00 0.41 0.00 0.00 -0.40 13 1 0.57 0.15 0.00 0.00 0.00 -0.53 0.00 0.00 -0.44 14 1 0.57 -0.15 0.00 0.00 0.00 0.53 0.00 0.00 0.43 15 8 -0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.01 0.00 17 16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 922.9961 968.2457 990.4632 Red. masses -- 1.5461 1.5414 1.7094 Frc consts -- 0.7760 0.8514 0.9880 IR Inten -- 122.3016 45.2356 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.03 2 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.03 3 6 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.10 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.10 7 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 -0.01 8 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.01 9 1 0.00 0.00 0.16 0.00 0.00 0.53 0.00 0.00 -0.37 10 1 0.00 0.00 -0.34 0.00 0.00 -0.36 0.00 0.00 0.57 11 1 0.00 0.00 -0.34 0.00 0.00 -0.36 0.00 0.00 -0.57 12 1 0.00 0.00 0.16 0.00 0.00 0.53 0.00 0.00 0.37 13 1 0.00 0.00 -0.58 0.00 0.00 0.26 0.00 0.00 0.05 14 1 0.00 0.00 -0.58 0.00 0.00 0.26 0.00 0.00 -0.05 15 8 -0.03 0.00 -0.03 0.02 0.00 0.02 0.00 0.00 0.00 16 8 0.03 0.00 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1030.6775 1072.7035 1137.7120 Red. masses -- 13.2682 2.0564 1.5130 Frc consts -- 8.3044 1.3942 1.1539 IR Inten -- 514.5306 0.4100 0.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.02 0.04 0.00 0.08 0.05 0.00 2 6 -0.03 0.03 0.00 0.02 -0.04 0.00 -0.08 0.05 0.00 3 6 0.03 -0.06 0.00 0.02 0.08 0.00 0.02 -0.08 0.00 4 6 0.03 -0.03 0.00 -0.10 0.17 0.00 0.02 0.00 0.00 5 6 0.03 0.03 0.00 -0.10 -0.17 0.00 -0.02 0.00 0.00 6 6 0.03 0.06 0.00 0.02 -0.08 0.00 -0.02 -0.08 0.00 7 6 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.09 0.00 0.00 8 6 -0.02 0.01 0.00 0.01 0.02 0.00 -0.09 0.00 0.00 9 1 0.00 -0.05 0.00 0.61 0.08 0.00 -0.01 -0.06 0.00 10 1 0.07 0.06 0.00 -0.02 0.28 0.00 0.20 0.37 0.00 11 1 0.07 -0.06 0.00 -0.02 -0.28 0.00 -0.20 0.37 0.00 12 1 0.00 0.05 0.00 0.61 -0.08 0.00 0.01 -0.06 0.00 13 1 0.36 0.07 0.00 0.02 -0.01 0.00 -0.52 -0.16 0.00 14 1 0.36 -0.07 0.00 0.02 0.01 0.00 0.52 -0.16 0.00 15 8 0.29 0.00 0.46 0.01 0.00 0.01 0.00 -0.01 0.00 16 8 0.29 0.00 -0.46 0.01 0.00 -0.01 0.00 -0.01 0.00 17 16 -0.32 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1158.7361 1158.9584 1164.8184 Red. masses -- 1.2180 1.4348 15.0440 Frc consts -- 0.9635 1.1354 12.0263 IR Inten -- 9.8718 275.9367 672.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.06 -0.01 0.00 0.00 0.00 0.03 2 6 -0.01 0.06 0.00 -0.06 0.01 0.00 0.00 0.00 0.03 3 6 0.01 -0.05 0.00 0.02 -0.04 0.00 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.02 0.04 0.00 0.00 0.00 -0.01 7 6 -0.02 -0.05 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.10 8 6 0.02 -0.05 0.00 -0.10 0.04 0.00 0.00 0.00 -0.10 9 1 -0.36 -0.04 0.00 0.14 -0.03 0.00 0.00 0.00 0.04 10 1 0.17 0.36 0.00 0.09 0.11 0.00 0.00 0.00 0.00 11 1 -0.17 0.35 0.00 0.09 -0.11 0.00 0.00 0.00 0.00 12 1 0.36 -0.04 0.00 0.14 0.03 0.00 0.00 0.00 0.04 13 1 0.45 0.08 0.00 0.64 0.17 0.00 0.00 0.00 0.37 14 1 -0.44 0.08 0.00 0.65 -0.17 0.00 0.00 0.00 0.37 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.24 0.00 -0.43 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.24 0.00 -0.43 17 16 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.46 31 32 33 A A A Frequencies -- 1188.3242 1246.8282 1332.2530 Red. masses -- 1.0687 1.3740 1.9791 Frc consts -- 0.8892 1.2585 2.0697 IR Inten -- 9.6387 0.2887 7.3941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.04 -0.11 0.00 0.04 0.08 0.00 2 6 -0.01 0.04 0.00 0.04 -0.11 0.00 -0.04 0.08 0.00 3 6 0.02 0.00 0.00 -0.01 0.04 0.00 0.13 -0.08 0.00 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.03 0.08 0.00 5 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.03 0.08 0.00 6 6 0.02 0.00 0.00 0.01 0.04 0.00 -0.13 -0.08 0.00 7 6 0.00 0.01 0.00 0.00 0.04 0.00 0.06 -0.03 0.00 8 6 0.00 -0.01 0.00 0.00 0.04 0.00 -0.06 -0.03 0.00 9 1 -0.29 0.02 0.00 -0.65 0.04 0.00 -0.26 -0.05 0.00 10 1 0.28 0.57 0.00 -0.01 0.01 0.00 -0.27 -0.55 0.00 11 1 0.28 -0.57 0.00 0.01 0.01 0.00 0.27 -0.55 0.00 12 1 -0.29 -0.02 0.00 0.65 0.04 0.00 0.26 -0.05 0.00 13 1 -0.09 -0.02 0.00 -0.24 -0.03 0.00 0.02 -0.04 0.00 14 1 -0.09 0.02 0.00 0.24 -0.03 0.00 -0.02 -0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1355.2427 1395.1488 1703.8639 Red. masses -- 2.0190 5.7164 9.9913 Frc consts -- 2.1849 6.5556 17.0900 IR Inten -- 1.8178 27.5580 1.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.00 0.09 0.33 0.00 -0.08 -0.01 0.00 2 6 -0.03 0.14 0.00 0.09 -0.33 0.00 -0.08 0.01 0.00 3 6 -0.07 -0.02 0.00 -0.18 0.13 0.00 0.41 0.18 0.00 4 6 0.03 -0.13 0.00 0.00 -0.21 0.00 -0.32 -0.32 0.00 5 6 0.03 0.13 0.00 0.00 0.21 0.00 -0.32 0.32 0.00 6 6 -0.07 0.02 0.00 -0.18 -0.13 0.00 0.40 -0.18 0.00 7 6 0.03 0.01 0.00 0.06 -0.05 0.00 0.01 -0.02 0.00 8 6 0.03 -0.01 0.00 0.06 0.05 0.00 0.01 0.02 0.00 9 1 0.61 -0.03 0.00 0.08 0.07 0.00 -0.01 0.18 0.00 10 1 0.15 0.16 0.00 0.26 0.40 0.00 -0.24 -0.06 0.00 11 1 0.15 -0.16 0.00 0.26 -0.40 0.00 -0.24 0.06 0.00 12 1 0.61 0.03 0.00 0.08 -0.07 0.00 -0.01 -0.18 0.00 13 1 -0.19 -0.06 0.00 0.22 0.01 0.00 0.02 -0.01 0.00 14 1 -0.19 0.06 0.00 0.22 -0.01 0.00 0.02 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1738.3685 1746.2091 1776.4738 Red. masses -- 9.3547 10.2509 10.6052 Frc consts -- 16.6558 18.4163 19.7190 IR Inten -- 0.1169 85.2616 12.5616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.00 0.47 -0.12 0.00 0.48 -0.11 0.00 2 6 0.14 0.06 0.00 0.47 0.12 0.00 -0.48 -0.11 0.00 3 6 0.35 0.18 0.00 -0.04 0.08 0.00 0.21 0.04 0.00 4 6 -0.36 -0.22 0.00 -0.06 -0.06 0.00 -0.11 -0.07 0.00 5 6 0.36 -0.22 0.00 -0.06 0.06 0.00 0.11 -0.07 0.00 6 6 -0.35 0.17 0.00 -0.03 -0.08 0.00 -0.21 0.04 0.00 7 6 0.16 -0.05 0.00 -0.38 0.15 0.00 -0.34 0.13 0.00 8 6 -0.16 -0.05 0.00 -0.38 -0.15 0.00 0.34 0.13 0.00 9 1 -0.04 0.17 0.00 0.04 0.05 0.00 -0.08 0.06 0.00 10 1 -0.05 0.28 0.00 -0.03 0.04 0.00 -0.01 0.06 0.00 11 1 0.05 0.28 0.00 -0.04 -0.04 0.00 0.01 0.06 0.00 12 1 0.04 0.17 0.00 0.04 -0.05 0.00 0.08 0.06 0.00 13 1 0.00 -0.10 0.00 -0.06 0.26 0.00 -0.03 0.22 0.00 14 1 0.00 -0.10 0.00 -0.06 -0.26 0.00 0.03 0.22 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 2738.0065 2743.3994 2749.7147 Red. masses -- 1.0698 1.0692 1.0740 Frc consts -- 4.7252 4.7411 4.7842 IR Inten -- 18.1457 99.3583 161.9712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 4 6 -0.04 0.02 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 5 6 0.04 0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 6 6 0.01 -0.03 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.01 0.35 0.00 0.01 0.51 0.00 0.01 0.61 0.00 10 1 0.55 -0.27 0.00 0.44 -0.22 0.00 -0.31 0.15 0.00 11 1 -0.55 -0.27 0.00 0.44 0.22 0.00 0.31 0.15 0.00 12 1 -0.01 0.35 0.00 0.01 -0.51 0.00 -0.01 0.61 0.00 13 1 0.00 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.08 0.00 14 1 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.08 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2757.3889 2772.5194 2780.1007 Red. masses -- 1.0807 1.0775 1.0816 Frc consts -- 4.8410 4.8799 4.9253 IR Inten -- 196.2753 581.9489 31.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 8 6 0.00 0.01 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 9 1 0.01 0.47 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 10 1 -0.45 0.22 0.00 -0.03 0.01 0.00 0.08 -0.04 0.00 11 1 -0.45 -0.22 0.00 0.03 0.01 0.00 0.08 0.04 0.00 12 1 0.01 -0.47 0.00 0.00 0.08 0.00 0.00 0.13 0.00 13 1 -0.04 0.14 0.00 -0.18 0.67 0.00 -0.18 0.66 0.00 14 1 -0.04 -0.14 0.00 0.18 0.68 0.00 -0.18 -0.66 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Molecular mass: 166.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 686.694172626.781082958.80722 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12613 0.03297 0.02927 Rotational constants (GHZ): 2.62816 0.68705 0.60996 Zero-point vibrational energy 303802.7 (Joules/Mol) 72.61058 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.27 168.86 279.58 401.53 426.27 (Kelvin) 450.91 596.99 611.63 613.15 621.76 720.97 733.94 859.26 1010.92 1105.04 1136.43 1190.61 1190.88 1231.08 1255.71 1326.80 1327.98 1393.09 1425.05 1482.91 1543.38 1636.91 1667.16 1667.48 1675.91 1709.73 1793.91 1916.81 1949.89 2007.31 2451.48 2501.12 2512.40 2555.95 3939.38 3947.13 3956.22 3967.26 3989.03 3999.94 Zero-point correction= 0.115712 (Hartree/Particle) Thermal correction to Energy= 0.124525 Thermal correction to Enthalpy= 0.125469 Thermal correction to Gibbs Free Energy= 0.081623 Sum of electronic and zero-point Energies= 0.097417 Sum of electronic and thermal Energies= 0.106230 Sum of electronic and thermal Enthalpies= 0.107174 Sum of electronic and thermal Free Energies= 0.063328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.141 34.650 92.283 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.058 Vibrational 76.363 28.689 20.996 Vibration 1 0.602 1.957 3.679 Vibration 2 0.608 1.935 3.143 Vibration 3 0.635 1.848 2.186 Vibration 4 0.679 1.712 1.539 Vibration 5 0.690 1.681 1.438 Vibration 6 0.701 1.648 1.344 Vibration 7 0.778 1.438 0.909 Vibration 8 0.787 1.416 0.875 Vibration 9 0.788 1.413 0.871 Vibration 10 0.793 1.400 0.852 Vibration 11 0.856 1.248 0.655 Vibration 12 0.865 1.228 0.633 Vibration 13 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.285892D-37 -37.543798 -86.447790 Total V=0 0.478697D+16 15.680061 36.104674 Vib (Bot) 0.411199D-51 -51.385948 -118.320519 Vib (Bot) 1 0.230653D+01 0.362959 0.835745 Vib (Bot) 2 0.174228D+01 0.241118 0.555195 Vib (Bot) 3 0.102832D+01 0.012127 0.027923 Vib (Bot) 4 0.689260D+00 -0.161617 -0.372137 Vib (Bot) 5 0.643236D+00 -0.191630 -0.441244 Vib (Bot) 6 0.602170D+00 -0.220281 -0.507215 Vib (Bot) 7 0.424817D+00 -0.371798 -0.856097 Vib (Bot) 8 0.411431D+00 -0.385703 -0.888114 Vib (Bot) 9 0.410074D+00 -0.387138 -0.891418 Vib (Bot) 10 0.402520D+00 -0.395212 -0.910010 Vib (Bot) 11 0.327662D+00 -0.484574 -1.115772 Vib (Bot) 12 0.319283D+00 -0.495824 -1.141678 Vib (Bot) 13 0.250743D+00 -0.600771 -1.383327 Vib (V=0) 0.688510D+02 1.837910 4.231945 Vib (V=0) 1 0.286010D+01 0.456382 1.050857 Vib (V=0) 2 0.231261D+01 0.364102 0.838376 Vib (V=0) 3 0.164343D+01 0.215752 0.496786 Vib (V=0) 4 0.135152D+01 0.130821 0.301227 Vib (V=0) 5 0.131471D+01 0.118830 0.273616 Vib (V=0) 6 0.128269D+01 0.108123 0.248962 Vib (V=0) 7 0.115610D+01 0.062996 0.145054 Vib (V=0) 8 0.114751D+01 0.059758 0.137599 Vib (V=0) 9 0.114665D+01 0.059432 0.136848 Vib (V=0) 10 0.114189D+01 0.057624 0.132685 Vib (V=0) 11 0.109780D+01 0.040522 0.093306 Vib (V=0) 12 0.109325D+01 0.038718 0.089152 Vib (V=0) 13 0.105935D+01 0.025039 0.057655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.826986D+06 5.917498 13.625544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044702 -0.000056313 -0.000007311 2 6 0.000081632 0.000020711 0.000004422 3 6 -0.000028098 0.000028957 -0.000010909 4 6 0.000020731 0.000059885 -0.000005622 5 6 -0.000020363 -0.000056462 0.000004179 6 6 -0.000035768 -0.000010184 0.000003134 7 6 -0.000028879 0.000047819 0.000054788 8 6 -0.000105017 0.000010888 0.000003675 9 1 0.000007288 -0.000011095 0.000005820 10 1 -0.000004721 -0.000012215 -0.000001747 11 1 0.000003226 0.000012585 0.000003243 12 1 0.000012853 0.000004555 -0.000005141 13 1 -0.000010877 -0.000038079 -0.000001694 14 1 0.000018096 0.000035701 -0.000001630 15 8 -0.000014290 -0.000030829 0.000047095 16 8 0.000028314 -0.000028967 -0.000054104 17 16 0.000031170 0.000023043 -0.000038196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105017 RMS 0.000032923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066512 RMS 0.000017815 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00698 0.00756 0.00869 0.01078 0.01460 Eigenvalues --- 0.01715 0.02187 0.02278 0.02315 0.02583 Eigenvalues --- 0.02905 0.03078 0.05260 0.06386 0.08787 Eigenvalues --- 0.08936 0.09385 0.10401 0.10637 0.10758 Eigenvalues --- 0.10985 0.13705 0.14038 0.14594 0.15073 Eigenvalues --- 0.15254 0.16555 0.20634 0.23379 0.25721 Eigenvalues --- 0.26118 0.27232 0.27649 0.27679 0.27828 Eigenvalues --- 0.30239 0.39088 0.40016 0.40493 0.46794 Eigenvalues --- 0.52434 0.63060 0.65654 0.70313 0.73459 Angle between quadratic step and forces= 49.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014544 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85875 0.00004 0.00000 0.00010 0.00010 2.85886 R2 2.75555 0.00002 0.00000 0.00008 0.00008 2.75563 R3 2.53427 -0.00003 0.00000 -0.00008 -0.00008 2.53419 R4 2.75554 0.00003 0.00000 0.00009 0.00009 2.75563 R5 2.53429 -0.00005 0.00000 -0.00010 -0.00010 2.53419 R6 2.54956 0.00000 0.00000 -0.00004 -0.00004 2.54953 R7 2.06105 -0.00001 0.00000 -0.00004 -0.00004 2.06101 R8 2.76454 0.00005 0.00000 0.00017 0.00017 2.76471 R9 2.06262 -0.00001 0.00000 -0.00003 -0.00003 2.06259 R10 2.54956 0.00000 0.00000 -0.00003 -0.00003 2.54953 R11 2.06262 0.00000 0.00000 -0.00003 -0.00003 2.06259 R12 2.06105 -0.00001 0.00000 -0.00004 -0.00004 2.06101 R13 2.03583 0.00004 0.00000 0.00014 0.00014 2.03598 R14 3.33366 0.00002 0.00000 0.00011 0.00011 3.33377 R15 2.03584 0.00004 0.00000 0.00014 0.00014 2.03598 R16 3.33359 0.00006 0.00000 0.00018 0.00018 3.33377 R17 2.72945 0.00004 0.00000 0.00007 0.00007 2.72951 R18 2.72941 0.00007 0.00000 0.00010 0.00010 2.72951 A1 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 A2 1.97441 0.00001 0.00000 0.00002 0.00002 1.97443 A3 2.25054 -0.00001 0.00000 -0.00001 -0.00001 2.25053 A4 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 A5 1.97442 0.00000 0.00000 0.00001 0.00001 1.97443 A6 2.25054 0.00000 0.00000 -0.00001 -0.00001 2.25053 A7 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A8 2.04276 -0.00001 0.00000 -0.00012 -0.00012 2.04264 A9 2.13860 0.00001 0.00000 0.00012 0.00012 2.13872 A10 2.12313 0.00000 0.00000 0.00000 0.00000 2.12313 A11 2.12133 0.00001 0.00000 0.00014 0.00014 2.12148 A12 2.03872 -0.00001 0.00000 -0.00015 -0.00015 2.03858 A13 2.12313 0.00000 0.00000 0.00001 0.00001 2.12313 A14 2.03872 -0.00001 0.00000 -0.00015 -0.00015 2.03858 A15 2.12133 0.00001 0.00000 0.00014 0.00014 2.12148 A16 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A17 2.04276 -0.00001 0.00000 -0.00012 -0.00012 2.04264 A18 2.13860 0.00001 0.00000 0.00012 0.00012 2.13872 A19 2.22580 -0.00001 0.00000 -0.00004 -0.00004 2.22576 A20 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A21 2.13387 0.00001 0.00000 0.00003 0.00003 2.13390 A22 2.22578 0.00000 0.00000 -0.00002 -0.00002 2.22576 A23 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A24 2.13388 0.00001 0.00000 0.00002 0.00002 2.13390 A25 1.62891 -0.00001 0.00000 -0.00004 -0.00004 1.62887 A26 1.92517 0.00002 0.00000 0.00013 0.00013 1.92530 A27 1.92517 0.00001 0.00000 0.00014 0.00014 1.92530 A28 2.08084 0.00000 0.00000 0.00011 0.00011 2.08095 A29 4.00602 0.00002 0.00000 0.00024 0.00024 4.00625 A30 4.00601 0.00001 0.00000 0.00025 0.00025 4.00625 A31 4.02873 0.00003 0.00000 0.00047 0.00047 4.02920 A32 4.02960 -0.00003 0.00000 -0.00040 -0.00040 4.02920 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D3 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D4 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D7 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D8 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D9 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D10 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 3.14159 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14159 D15 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14159 D16 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D17 3.14148 0.00001 0.00000 0.00011 0.00011 3.14159 D18 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 D19 -0.00019 0.00001 0.00000 0.00019 0.00019 0.00000 D20 3.14148 0.00001 0.00000 0.00011 0.00011 3.14159 D21 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D22 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D23 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D24 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D25 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D26 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D27 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D28 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D31 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D32 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D33 -0.00026 0.00002 0.00000 0.00026 0.00026 0.00000 D34 -1.97405 0.00000 0.00000 0.00013 0.00013 -1.97391 D35 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D36 1.16776 -0.00001 0.00000 -0.00008 -0.00008 1.16768 D37 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D38 -1.97425 0.00002 0.00000 0.00034 0.00034 -1.97391 D39 -3.14136 -0.00001 0.00000 -0.00024 -0.00024 -3.14159 D40 1.16741 0.00003 0.00000 0.00027 0.00027 1.16768 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.411864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3411 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3411 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3492 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4629 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3492 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0773 -DE/DX = 0.0 ! ! R14 R(7,17) 1.7641 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0773 -DE/DX = 0.0 ! ! R16 R(8,17) 1.7641 -DE/DX = 0.0001 ! ! R17 R(15,17) 1.4444 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4443 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 117.9279 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.1254 -DE/DX = 0.0 ! ! A3 A(6,1,7) 128.9467 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9278 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1259 -DE/DX = 0.0 ! ! A6 A(3,2,8) 128.9463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4257 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.5326 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6465 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.5434 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.8101 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.8102 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4258 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.5326 -DE/DX = 0.0 ! ! A19 A(1,7,13) 127.5289 -DE/DX = 0.0 ! ! A20 A(1,7,17) 110.2094 -DE/DX = 0.0 ! ! A21 A(13,7,17) 122.2617 -DE/DX = 0.0 ! ! A22 A(2,8,14) 127.5278 -DE/DX = 0.0 ! ! A23 A(2,8,17) 110.2098 -DE/DX = 0.0 ! ! A24 A(14,8,17) 122.2624 -DE/DX = 0.0 ! ! A25 A(7,17,8) 93.3294 -DE/DX = 0.0 ! ! A26 A(7,17,16) 110.3043 -DE/DX = 0.0 ! ! A27 A(8,17,15) 110.3039 -DE/DX = 0.0 ! ! A28 A(15,17,16) 119.2235 -DE/DX = 0.0 ! ! A29 L(7,17,15,16,-1) 229.5278 -DE/DX = 0.0 ! ! A30 L(8,17,16,15,-1) 229.5274 -DE/DX = 0.0 ! ! A31 L(7,17,15,16,-2) 230.829 -DE/DX = 0.0 ! ! A32 L(8,17,16,15,-2) 230.8788 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0043 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0056 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0108 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -179.9968 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) 0.016 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.0026 -DE/DX = 0.0 ! ! D12 D(6,1,7,17) 180.0103 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 180.0056 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.006 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.01 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 179.9935 -DE/DX = 0.0 ! ! D18 D(1,2,8,17) -0.0022 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0108 -DE/DX = 0.0 ! ! D20 D(3,2,8,17) 179.9935 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.004 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9935 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -180.0082 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0107 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0056 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.9909 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.992 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0115 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0045 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9926 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9919 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0111 -DE/DX = 0.0 ! ! D33 D(1,7,17,8) -0.0149 -DE/DX = 0.0 ! ! D34 D(1,7,17,16) -113.1046 -DE/DX = 0.0 ! ! D35 D(13,7,17,8) 179.9971 -DE/DX = 0.0 ! ! D36 D(13,7,17,16) 66.9075 -DE/DX = 0.0 ! ! D37 D(2,8,17,7) 0.0095 -DE/DX = 0.0 ! ! D38 D(2,8,17,15) -113.1164 -DE/DX = 0.0 ! ! D39 D(14,8,17,7) -179.9865 -DE/DX = 0.0 ! ! D40 D(14,8,17,15) 66.8876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H6O2S1|DP2615|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.3935990114,-0.7328742147,0.0859485857|C,0 .1082204372,0.6838505459,-0.0860761388|C,-0.8796428131,1.7536072162,-0 .1635681215|C,-2.1970928566,1.4741826041,-0.0828908849|C,-2.6823773625 ,0.1041420933,0.0834139761|C,-1.8345555295,-0.9422773141,0.1637896523| C,0.5942182574,-1.6379475877,0.1455615856|C,1.4454880842,0.7653246708, -0.1460514425|H,-0.5019972035,2.7692462436,-0.2876723172|H,-2.95203734 22,2.2605055772,-0.1386391546|H,-3.7639408463,-0.0316411111,0.13940009 2|H,-2.180398475,-1.9691835483,0.2878774197|H,0.5006829237,-2.70462899 56,0.2641090764|H,2.044195791,1.6530510246,-0.2648211912|O,2.897373591 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:49:06 2017.