Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.27775 -0.85375 -0.1681 C -2.03856 -1.43698 0.08793 C -0.87882 -0.64567 0.20534 C -0.98245 0.74784 0.06124 C -2.23761 1.32644 -0.1989 C -3.37918 0.53519 -0.31137 H 0.45081 -2.32638 0.01073 H -4.16585 -1.4771 -0.25866 H -1.96565 -2.51801 0.19571 C 0.40784 -1.33558 0.50518 C 0.19265 1.68588 0.13207 H -2.31963 2.40683 -0.31627 H -4.34518 0.99436 -0.51217 O 2.02765 1.09208 0.73025 S 2.52145 -0.39238 0.09831 H 0.42368 2.09758 -0.87466 O 2.54429 -0.32608 -1.36399 Add virtual bond connecting atoms O14 and C11 Dist= 3.82D+00. The following ModRedundant input section has been read: B 11 14 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,11) 1.5053 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,15) 2.35 Frozen ! ! R15 R(11,14) 2.0193 Frozen ! ! R16 R(11,16) 1.1119 estimate D2E/DX2 ! ! R17 R(14,15) 1.6872 estimate D2E/DX2 ! ! R18 R(15,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.903 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0714 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0255 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8182 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5604 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6212 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2015 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8655 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9227 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5334 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7635 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6826 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.827 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6657 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5072 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1188 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1644 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9517 estimate D2E/DX2 ! ! A20 A(4,11,14) 122.6899 estimate D2E/DX2 ! ! A21 A(4,11,16) 110.508 estimate D2E/DX2 ! ! A22 A(14,11,16) 100.8517 estimate D2E/DX2 ! ! A23 A(11,14,15) 114.4388 estimate D2E/DX2 ! ! A24 A(14,15,17) 109.8058 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0118 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8371 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8662 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.041 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1037 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9515 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7744 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0734 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0092 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8762 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8343 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.2987 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0975 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.3928 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.9042 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.8004 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2061 estimate D2E/DX2 ! ! D18 D(4,3,10,7) -145.9722 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1918 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -179.6803 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 178.6058 estimate D2E/DX2 ! ! D22 D(11,4,5,12) -1.2663 estimate D2E/DX2 ! ! D23 D(3,4,11,14) -9.8743 estimate D2E/DX2 ! ! D24 D(3,4,11,16) 108.7378 estimate D2E/DX2 ! ! D25 D(5,4,11,14) 171.7856 estimate D2E/DX2 ! ! D26 D(5,4,11,16) -69.6023 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.1947 estimate D2E/DX2 ! ! D28 D(4,5,6,13) 179.9576 estimate D2E/DX2 ! ! D29 D(12,5,6,1) 179.6776 estimate D2E/DX2 ! ! D30 D(12,5,6,13) -0.1701 estimate D2E/DX2 ! ! D31 D(4,11,14,15) 42.9436 estimate D2E/DX2 ! ! D32 D(16,11,14,15) -80.2092 estimate D2E/DX2 ! ! D33 D(11,14,15,17) 59.4629 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 85 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277751 -0.853752 -0.168095 2 6 0 -2.038563 -1.436982 0.087930 3 6 0 -0.878820 -0.645667 0.205343 4 6 0 -0.982451 0.747841 0.061241 5 6 0 -2.237605 1.326438 -0.198895 6 6 0 -3.379181 0.535191 -0.311365 7 1 0 0.450806 -2.326376 0.010730 8 1 0 -4.165849 -1.477102 -0.258656 9 1 0 -1.965652 -2.518014 0.195711 10 6 0 0.407845 -1.335581 0.505177 11 6 0 0.192646 1.685883 0.132069 12 1 0 -2.319628 2.406827 -0.316272 13 1 0 -4.345180 0.994363 -0.512170 14 8 0 2.027654 1.092077 0.730246 15 16 0 2.521450 -0.392378 0.098308 16 1 0 0.423678 2.097582 -0.874659 17 8 0 2.544287 -0.326083 -1.363994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415798 2.785386 2.428766 1.406363 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392283 4.540324 8 H 1.088800 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088836 2.164943 3.413294 3.874207 10 C 3.777443 2.483805 1.490432 2.543747 3.818438 11 C 4.310858 3.838297 2.567009 1.505255 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161787 3.404709 3.901304 3.420164 2.156453 14 O 5.721939 4.831442 3.426787 3.102708 4.371574 15 S 5.823622 4.678143 3.411370 3.684942 5.068655 16 H 4.786458 4.413882 3.223092 2.162154 2.851973 17 O 5.966970 4.934034 3.779235 3.952529 5.191799 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161238 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302104 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022386 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300786 4.964019 4.703138 13 H 1.088263 5.856809 2.490897 4.301167 5.390258 14 O 5.534342 3.832750 6.777764 5.409711 2.927108 15 S 5.987125 2.834711 6.784100 4.966075 2.350000 16 H 4.149711 4.511768 5.849922 5.306441 3.700109 17 O 6.077606 3.205261 6.897285 5.251361 3.012851 11 12 13 14 15 11 C 0.000000 12 H 2.651847 0.000000 13 H 4.635203 2.477154 0.000000 14 O 2.019326 4.660754 6.493547 0.000000 15 S 3.121480 5.607447 7.031809 1.687242 0.000000 16 H 1.111923 2.816586 4.908207 2.481834 3.398119 17 O 3.437503 5.676635 7.066395 2.581459 1.463982 16 17 16 H 0.000000 17 O 3.257389 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 3.182395 -0.848463 0.108229 2 6 0 1.941144 -1.429075 -0.143721 3 6 0 0.781766 -0.635857 -0.251498 4 6 0 0.887876 0.756883 -0.101880 5 6 0 2.145108 1.332825 0.154076 6 6 0 3.286294 0.539718 0.257007 7 1 0 -0.548870 -2.315795 -0.057121 8 1 0 4.070196 -1.473273 0.191335 9 1 0 1.866331 -2.509538 -0.255821 10 6 0 -0.507326 -1.322904 -0.547468 11 6 0 -0.286428 1.696641 -0.162351 12 1 0 2.229084 2.412592 0.275720 13 1 0 4.253913 0.996844 0.454655 14 8 0 -2.125326 1.107664 -0.753314 15 16 0 -2.617572 -0.378937 -0.125226 16 1 0 -0.511586 2.104222 0.847379 17 8 0 -2.632535 -0.318997 1.337452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2776915 0.5853857 0.5082821 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 310.2741831442 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=1900335. 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) = 0.244589752715 A.U. after 27 cycles NFock= 26 Conv=0.51D-08 -V/T= 1.0077 ********************************************************************** 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 -- -1.15121 -1.11113 -0.98721 -0.98279 -0.96477 Alpha occ. eigenvalues -- -0.86183 -0.81589 -0.77558 -0.76355 -0.69774 Alpha occ. eigenvalues -- -0.62586 -0.58709 -0.57584 -0.56055 -0.53461 Alpha occ. eigenvalues -- -0.52488 -0.52281 -0.50101 -0.49852 -0.46577 Alpha occ. eigenvalues -- -0.45598 -0.42903 -0.40687 -0.38943 -0.38686 Alpha occ. eigenvalues -- -0.37786 -0.35133 -0.29884 Alpha virt. eigenvalues -- -0.07757 -0.03404 0.00050 0.00738 0.01493 Alpha virt. eigenvalues -- 0.01839 0.04820 0.08030 0.13117 0.14013 Alpha virt. eigenvalues -- 0.15885 0.16279 0.16577 0.17144 0.17337 Alpha virt. eigenvalues -- 0.17537 0.18843 0.18949 0.19162 0.19460 Alpha virt. eigenvalues -- 0.19861 0.19975 0.20682 0.21523 0.21815 Alpha virt. eigenvalues -- 0.22222 0.23378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292382 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.998922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.255551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.894486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.308714 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.966420 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.915089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837261 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864782 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.917585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827103 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859879 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.681854 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.767539 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.898346 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.618123 Mulliken charges: 1 1 C -0.292382 2 C 0.001078 3 C -0.255551 4 C 0.105514 5 C -0.308714 6 C 0.033580 7 H 0.084911 8 H 0.162739 9 H 0.135218 10 C -0.095964 11 C 0.082415 12 H 0.172897 13 H 0.140121 14 O -0.681854 15 S 1.232461 16 H 0.101654 17 O -0.618123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129642 2 C 0.136296 3 C -0.255551 4 C 0.105514 5 C -0.135817 6 C 0.173701 10 C -0.011053 11 C 0.184068 14 O -0.681854 15 S 1.232461 17 O -0.618123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9752 Y= -4.0950 Z= -0.0862 Tot= 4.5473 N-N= 3.102741831442D+02 E-N=-5.528826248735D+02 KE=-3.196686291819D+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 0.011858085 -0.025585455 0.004207978 2 6 -0.031103375 -0.004171365 -0.006383906 3 6 0.086910322 -0.049096567 0.037037523 4 6 0.076572800 0.043179071 0.003642624 5 6 -0.025384270 0.004166497 -0.002973836 6 6 0.013619150 0.022317889 0.001225098 7 1 -0.000249095 0.002257893 0.025184502 8 1 0.000184145 0.000346731 0.000183795 9 1 -0.000200331 -0.001115605 0.000676301 10 6 -0.034420101 0.045568305 -0.073851472 11 6 -0.020182318 -0.033234648 -0.008604746 12 1 0.000498690 0.000631327 0.000627244 13 1 -0.001163705 0.000629626 -0.000540262 14 8 -0.021109938 -0.073478449 -0.049866899 15 16 -0.062209185 0.081708408 0.025689539 16 1 0.010887764 -0.004056351 0.021192111 17 8 -0.004508638 -0.010067307 0.022554408 ------------------------------------------------------------------- Cartesian Forces: Max 0.086910322 RMS 0.032530105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101624441 RMS 0.021285564 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00587 0.00893 0.01339 0.01465 0.01628 Eigenvalues --- 0.01858 0.02046 0.02067 0.02082 0.02107 Eigenvalues --- 0.02126 0.02145 0.02150 0.03791 0.14064 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22507 0.24306 0.24504 0.24995 Eigenvalues --- 0.24997 0.25000 0.31665 0.32397 0.32797 Eigenvalues --- 0.33341 0.34831 0.34948 0.34952 0.35014 Eigenvalues --- 0.37470 0.41160 0.41213 0.44496 0.45284 Eigenvalues --- 0.45826 0.46535 0.899581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.11116872D-02 EMin= 5.87297797D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.14392559 RMS(Int)= 0.02081629 Iteration 2 RMS(Cart)= 0.03170929 RMS(Int)= 0.00301710 Iteration 3 RMS(Cart)= 0.00053989 RMS(Int)= 0.00300506 Iteration 4 RMS(Cart)= 0.00000564 RMS(Int)= 0.00300506 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00300506 Iteration 1 RMS(Cart)= 0.00071304 RMS(Int)= 0.00009273 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00009411 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00009420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.01480 0.00000 -0.02213 -0.02139 2.61157 R2 2.64560 0.01912 0.00000 0.02457 0.02561 2.67121 R3 2.05753 -0.00036 0.00000 -0.00064 -0.00064 2.05689 R4 2.66241 0.02150 0.00000 0.03268 0.03239 2.69480 R5 2.05760 0.00116 0.00000 0.00206 0.00206 2.05966 R6 2.65462 0.02746 0.00000 0.04399 0.04146 2.69608 R7 2.81651 -0.08401 0.00000 -0.15730 -0.15518 2.66133 R8 2.65764 0.01566 0.00000 0.02426 0.02354 2.68119 R9 2.84452 -0.06206 0.00000 -0.11279 -0.11651 2.72801 R10 2.63338 -0.01155 0.00000 -0.01731 -0.01700 2.61638 R11 2.05949 0.00052 0.00000 0.00092 0.00092 2.06042 R12 2.05652 0.00140 0.00000 0.00247 0.00247 2.05899 R13 2.09410 -0.01327 0.00000 -0.02470 -0.02470 2.06940 R14 4.44086 -0.03986 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.05392 0.00000 0.00000 0.00000 3.81597 R16 2.10123 -0.01843 0.00000 -0.03464 -0.03464 2.06659 R17 3.18843 -0.10162 0.00000 -0.17036 -0.16972 3.01871 R18 2.76653 -0.02305 0.00000 -0.01816 -0.01816 2.74837 A1 2.09270 0.00154 0.00000 -0.00116 -0.00078 2.09192 A2 2.09564 -0.00062 0.00000 0.00105 0.00084 2.09648 A3 2.09484 -0.00093 0.00000 0.00009 -0.00012 2.09472 A4 2.10868 0.00103 0.00000 0.00450 0.00350 2.11218 A5 2.08672 -0.00072 0.00000 -0.00289 -0.00244 2.08428 A6 2.08778 -0.00032 0.00000 -0.00166 -0.00121 2.08657 A7 2.08046 -0.00366 0.00000 -0.00458 -0.00486 2.07560 A8 2.05714 -0.00168 0.00000 -0.01313 -0.00913 2.04801 A9 2.14541 0.00545 0.00000 0.01846 0.01396 2.15937 A10 2.08625 -0.00575 0.00000 -0.01440 -0.01185 2.07440 A11 2.16008 0.01733 0.00000 0.05661 0.04606 2.20614 A12 2.03650 -0.01147 0.00000 -0.04134 -0.03387 2.00263 A13 2.10883 0.00056 0.00000 0.00438 0.00247 2.11130 A14 2.08856 -0.00094 0.00000 -0.00425 -0.00341 2.08515 A15 2.08579 0.00039 0.00000 -0.00009 0.00076 2.08656 A16 2.08945 0.00627 0.00000 0.01124 0.01118 2.10062 A17 2.09647 -0.00306 0.00000 -0.00537 -0.00536 2.09111 A18 2.09726 -0.00321 0.00000 -0.00584 -0.00583 2.09144 A19 1.93647 0.01917 0.00000 0.05957 0.05957 1.99604 A20 2.14134 -0.01124 0.00000 0.00800 -0.00903 2.13231 A21 1.92873 0.01224 0.00000 0.04361 0.04615 1.97488 A22 1.76019 -0.00018 0.00000 -0.00702 -0.00245 1.75774 A23 1.99733 0.00654 0.00000 0.03099 0.02090 2.01823 A24 1.91647 0.02030 0.00000 0.04642 0.04642 1.96290 D1 -0.00021 0.00074 0.00000 0.00449 0.00446 0.00426 D2 -3.13875 0.00318 0.00000 0.02035 0.02016 -3.11859 D3 3.13926 -0.00077 0.00000 -0.00504 -0.00504 3.13421 D4 0.00072 0.00167 0.00000 0.01083 0.01065 0.01137 D5 0.00181 -0.00180 0.00000 -0.01169 -0.01168 -0.00987 D6 3.14075 -0.00064 0.00000 -0.00376 -0.00391 3.13684 D7 -3.13765 -0.00029 0.00000 -0.00217 -0.00218 -3.13984 D8 0.00128 0.00087 0.00000 0.00576 0.00559 0.00687 D9 0.00016 0.00230 0.00000 0.01498 0.01493 0.01509 D10 3.12198 0.00849 0.00000 0.05609 0.05544 -3.10577 D11 3.13870 -0.00014 0.00000 -0.00090 -0.00079 3.13791 D12 -0.02267 0.00605 0.00000 0.04021 0.03972 0.01705 D13 -0.00170 -0.00421 0.00000 -0.02697 -0.02687 -0.02857 D14 -3.11354 -0.00870 0.00000 -0.06198 -0.06257 3.10707 D15 -3.12247 -0.01064 0.00000 -0.06988 -0.06983 3.09088 D16 0.04888 -0.01512 0.00000 -0.10489 -0.10554 -0.05666 D17 0.61446 -0.02221 0.00000 -0.16983 -0.16979 0.44467 D18 -2.54769 -0.01589 0.00000 -0.12738 -0.12741 -2.67511 D19 0.00335 0.00320 0.00000 0.02011 0.02022 0.02356 D20 -3.13601 -0.00021 0.00000 -0.00257 -0.00227 -3.13828 D21 3.11726 0.00785 0.00000 0.05431 0.05317 -3.11275 D22 -0.02210 0.00444 0.00000 0.03162 0.03069 0.00859 D23 -0.17234 -0.01363 0.00000 -0.11003 -0.10792 -0.28026 D24 1.89783 -0.01116 0.00000 -0.07302 -0.07467 1.82316 D25 2.99822 -0.01806 0.00000 -0.14449 -0.14263 2.85559 D26 -1.21479 -0.01560 0.00000 -0.10747 -0.10938 -1.32417 D27 -0.00340 -0.00017 0.00000 -0.00065 -0.00090 -0.00430 D28 3.14085 -0.00134 0.00000 -0.00858 -0.00867 3.13218 D29 3.13597 0.00323 0.00000 0.02199 0.02160 -3.12562 D30 -0.00297 0.00207 0.00000 0.01406 0.01383 0.01086 D31 0.74951 -0.01407 0.00000 -0.10119 -0.10527 0.64424 D32 -1.39991 -0.02319 0.00000 -0.15914 -0.15984 -1.55975 D33 1.03782 -0.01747 0.00000 -0.12888 -0.12888 0.90894 Item Value Threshold Converged? Maximum Force 0.101627 0.000450 NO RMS Force 0.020097 0.000300 NO Maximum Displacement 0.625361 0.001800 NO RMS Displacement 0.162093 0.001200 NO Predicted change in Energy=-5.566967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246633 -0.861605 -0.104542 2 6 0 -2.005365 -1.448841 0.051324 3 6 0 -0.817714 -0.660058 0.080717 4 6 0 -0.927920 0.757655 -0.035199 5 6 0 -2.213126 1.332410 -0.211146 6 6 0 -3.349033 0.541435 -0.242744 7 1 0 0.390788 -2.371831 -0.173000 8 1 0 -4.143093 -1.478335 -0.131835 9 1 0 -1.932806 -2.533077 0.135585 10 6 0 0.408888 -1.341889 0.198610 11 6 0 0.157392 1.708236 0.014550 12 1 0 -2.308646 2.414570 -0.303980 13 1 0 -4.327666 1.003212 -0.370046 14 8 0 1.982388 1.220139 0.727870 15 16 0 2.485116 -0.257355 0.387192 16 1 0 0.423518 2.108768 -0.967640 17 8 0 2.401597 -0.559166 -1.033067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381986 0.000000 3 C 2.444298 1.426029 0.000000 4 C 2.829000 2.457030 1.426706 0.000000 5 C 2.427593 2.801323 2.449957 1.418822 0.000000 6 C 1.413545 2.419322 2.820601 2.439593 1.384531 7 H 3.939073 2.577554 2.110691 3.398773 4.528049 8 H 1.088459 2.145763 3.431167 3.917439 3.410477 9 H 2.139537 1.089924 2.180515 3.444979 3.891118 10 C 3.699380 2.421106 1.408313 2.499961 3.767590 11 C 4.266808 3.827009 2.562035 1.443599 2.410713 12 H 3.413638 3.891550 3.438635 2.173480 1.090327 13 H 2.171789 3.403409 3.910168 3.425010 2.145903 14 O 5.689396 4.845961 3.434314 3.044020 4.300778 15 S 5.784451 4.657990 3.341374 3.585732 4.995883 16 H 4.799798 4.426549 3.210312 2.126343 2.850772 17 O 5.732026 4.624796 3.408028 3.716912 5.054630 6 7 8 9 10 6 C 0.000000 7 H 4.741123 0.000000 8 H 2.173087 4.621267 0.000000 9 H 3.406091 2.349535 2.463608 0.000000 10 C 4.226544 1.095081 4.565999 2.628010 0.000000 11 C 3.704408 4.091038 5.354422 4.729938 3.066005 12 H 2.143547 5.496702 4.306919 4.981334 4.663537 13 H 1.089571 5.804614 2.499778 4.300739 5.315808 14 O 5.461390 4.030757 6.748509 5.455839 3.052868 15 S 5.922177 3.028372 6.759685 4.975968 2.350000 16 H 4.148993 4.550636 5.866841 5.321287 3.642442 17 O 5.908102 2.840567 6.670087 4.903990 2.469933 11 12 13 14 15 11 C 0.000000 12 H 2.584900 0.000000 13 H 4.556392 2.464293 0.000000 14 O 2.019326 4.572128 6.408530 0.000000 15 S 3.069318 5.531461 6.969680 1.597431 0.000000 16 H 1.093593 2.828193 4.914582 2.468702 3.418230 17 O 3.357837 5.617923 6.939999 2.538220 1.454373 16 17 16 H 0.000000 17 O 3.321890 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 3.150561 -0.839096 -0.064081 2 6 0 1.908339 -1.433381 -0.180667 3 6 0 0.714026 -0.655837 -0.129676 4 6 0 0.817617 0.758556 0.026060 5 6 0 2.104773 1.340172 0.160255 6 6 0 3.247521 0.559856 0.113801 7 1 0 -0.466852 -2.386590 0.125350 8 1 0 4.052468 -1.447491 -0.098151 9 1 0 1.841031 -2.515101 -0.295933 10 6 0 -0.510976 -1.345715 -0.212043 11 6 0 -0.276783 1.699461 0.057119 12 1 0 2.195434 2.419774 0.282946 13 1 0 4.227124 1.027053 0.210089 14 8 0 -2.128993 1.215999 -0.585735 15 16 0 -2.602795 -0.276359 -0.269250 16 1 0 -0.500015 2.066301 1.062873 17 8 0 -2.450375 -0.621785 1.135261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3384130 0.6164615 0.5193291 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 313.3611285294 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 -0.031526 -0.004133 -0.001763 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.201346913263 A.U. after 21 cycles NFock= 20 Conv=0.38D-08 -V/T= 1.0063 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 0.007898473 -0.015724913 0.002212851 2 6 -0.025401998 0.001542010 -0.007999583 3 6 0.042629218 -0.018720970 0.013476429 4 6 0.049655495 0.020119107 0.007381644 5 6 -0.023407782 0.001895295 -0.000725017 6 6 0.010854318 0.014544039 0.000482808 7 1 0.010332422 0.004763359 0.012651627 8 1 -0.000405064 0.001367483 0.000559436 9 1 0.001121384 -0.000458641 0.001192064 10 6 -0.002650686 0.028389280 -0.005697700 11 6 -0.000780523 -0.028083142 -0.004305679 12 1 0.000672369 0.000376302 0.000027363 13 1 -0.001137696 -0.000413984 -0.000468055 14 8 -0.028372694 -0.050487836 -0.028356633 15 16 -0.069000710 0.036556833 -0.006478264 16 1 0.012302908 0.003856183 0.016173361 17 8 0.015690567 0.000479597 -0.000126652 ------------------------------------------------------------------- Cartesian Forces: Max 0.069000710 RMS 0.019854475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056814794 RMS 0.015960031 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.32D-02 DEPred=-5.57D-02 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 5.0454D-01 1.5434D+00 Trust test= 7.77D-01 RLast= 5.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00751 0.01150 0.01521 0.01699 Eigenvalues --- 0.01846 0.02056 0.02069 0.02084 0.02126 Eigenvalues --- 0.02128 0.02149 0.03518 0.03727 0.11693 Eigenvalues --- 0.15910 0.15997 0.15998 0.16000 0.16024 Eigenvalues --- 0.22003 0.22436 0.23925 0.24444 0.24721 Eigenvalues --- 0.24999 0.25216 0.31321 0.32372 0.32732 Eigenvalues --- 0.34831 0.34943 0.34949 0.35006 0.35149 Eigenvalues --- 0.36793 0.41064 0.41251 0.44570 0.45307 Eigenvalues --- 0.45934 0.46504 0.901891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03452528D-01 EMin= 6.52786319D-03 Quartic linear search produced a step of 0.09302. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.15748250 RMS(Int)= 0.02781069 Iteration 2 RMS(Cart)= 0.03051985 RMS(Int)= 0.00191946 Iteration 3 RMS(Cart)= 0.00024262 RMS(Int)= 0.00190897 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00190897 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00190897 Iteration 1 RMS(Cart)= 0.00044508 RMS(Int)= 0.00005803 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00005895 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00005901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 -0.00950 -0.00199 -0.03772 -0.03927 2.57231 R2 2.67121 0.00946 0.00238 0.04546 0.04843 2.71964 R3 2.05689 -0.00046 -0.00006 -0.00145 -0.00151 2.05538 R4 2.69480 0.01572 0.00301 0.06004 0.06292 2.75772 R5 2.05966 0.00062 0.00019 0.00341 0.00360 2.06326 R6 2.69608 0.00992 0.00386 0.06163 0.06386 2.75994 R7 2.66133 -0.03273 -0.01443 -0.23254 -0.24571 2.41561 R8 2.68119 0.01509 0.00219 0.04736 0.04913 2.73032 R9 2.72801 -0.03628 -0.01084 -0.20227 -0.21545 2.51255 R10 2.61638 -0.01019 -0.00158 -0.03333 -0.03475 2.58164 R11 2.06042 0.00031 0.00009 0.00158 0.00167 2.06209 R12 2.05899 0.00090 0.00023 0.00432 0.00455 2.06354 R13 2.06940 -0.00894 -0.00230 -0.04329 -0.04559 2.02381 R14 4.44086 -0.04334 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.05192 0.00000 0.00000 0.00000 3.81597 R16 2.06659 -0.01012 -0.00322 -0.05703 -0.06025 2.00634 R17 3.01871 -0.05681 -0.01579 -0.28727 -0.30288 2.71583 R18 2.74837 -0.00088 -0.00169 -0.02633 -0.02802 2.72035 A1 2.09192 0.00076 -0.00007 0.00138 0.00149 2.09342 A2 2.09648 0.00094 0.00008 0.00308 0.00305 2.09954 A3 2.09472 -0.00168 -0.00001 -0.00438 -0.00450 2.09022 A4 2.11218 0.00242 0.00033 0.00624 0.00601 2.11819 A5 2.08428 0.00007 -0.00023 -0.00049 -0.00046 2.08383 A6 2.08657 -0.00244 -0.00011 -0.00559 -0.00545 2.08112 A7 2.07560 -0.00448 -0.00045 -0.01355 -0.01403 2.06157 A8 2.04801 0.00780 -0.00085 0.01371 0.01529 2.06331 A9 2.15937 -0.00322 0.00130 0.00023 -0.00107 2.15830 A10 2.07440 -0.00237 -0.00110 -0.01150 -0.01107 2.06333 A11 2.20614 0.00782 0.00428 0.04276 0.04038 2.24652 A12 2.00263 -0.00548 -0.00315 -0.03144 -0.03018 1.97245 A13 2.11130 0.00055 0.00023 -0.00051 -0.00140 2.10990 A14 2.08515 -0.00099 -0.00032 -0.00355 -0.00332 2.08183 A15 2.08656 0.00046 0.00007 0.00408 0.00470 2.09126 A16 2.10062 0.00322 0.00104 0.01827 0.01920 2.11983 A17 2.09111 -0.00248 -0.00050 -0.01109 -0.01154 2.07957 A18 2.09144 -0.00074 -0.00054 -0.00719 -0.00768 2.08375 A19 1.99604 0.02599 0.00554 0.12192 0.12746 2.12350 A20 2.13231 -0.01909 -0.00084 -0.09206 -0.10066 2.03165 A21 1.97488 0.03733 0.00429 0.13513 0.14045 2.11532 A22 1.75774 -0.02021 -0.00023 -0.06079 -0.05400 1.70374 A23 2.01823 0.00810 0.00194 0.01623 0.01347 2.03170 A24 1.96290 0.01444 0.00432 0.07869 0.08301 2.04591 D1 0.00426 -0.00096 0.00042 -0.00415 -0.00362 0.00064 D2 -3.11859 -0.00355 0.00187 -0.01409 -0.01226 -3.13085 D3 3.13421 0.00104 -0.00047 0.00423 0.00387 3.13808 D4 0.01137 -0.00155 0.00099 -0.00572 -0.00477 0.00659 D5 -0.00987 0.00107 -0.00109 0.00260 0.00159 -0.00828 D6 3.13684 0.00121 -0.00036 0.00540 0.00494 -3.14140 D7 -3.13984 -0.00095 -0.00020 -0.00582 -0.00590 3.13744 D8 0.00687 -0.00082 0.00052 -0.00302 -0.00256 0.00431 D9 0.01509 -0.00157 0.00139 -0.00414 -0.00290 0.01220 D10 -3.10577 -0.00685 0.00516 -0.02463 -0.01969 -3.12547 D11 3.13791 0.00105 -0.00007 0.00586 0.00578 -3.13949 D12 0.01705 -0.00423 0.00369 -0.01462 -0.01102 0.00604 D13 -0.02857 0.00397 -0.00250 0.01369 0.01106 -0.01751 D14 3.10707 -0.00185 -0.00582 -0.02525 -0.03170 3.07537 D15 3.09088 0.00975 -0.00650 0.03572 0.02904 3.11992 D16 -0.05666 0.00393 -0.00982 -0.00321 -0.01372 -0.07038 D17 0.44467 -0.00401 -0.01579 -0.04553 -0.06123 0.38344 D18 -2.67511 -0.00955 -0.01185 -0.06693 -0.07888 -2.75399 D19 0.02356 -0.00383 0.00188 -0.01509 -0.01295 0.01062 D20 -3.13828 -0.00255 -0.00021 -0.01390 -0.01370 3.13121 D21 -3.11275 0.00129 0.00495 0.01917 0.02307 -3.08968 D22 0.00859 0.00256 0.00285 0.02036 0.02232 0.03091 D23 -0.28026 0.02206 -0.01004 0.11458 0.10723 -0.17304 D24 1.82316 0.01256 -0.00695 0.07840 0.06810 1.89126 D25 2.85559 0.01645 -0.01327 0.07708 0.06633 2.92192 D26 -1.32417 0.00695 -0.01017 0.04089 0.02720 -1.29697 D27 -0.00430 0.00133 -0.00008 0.00692 0.00666 0.00237 D28 3.13218 0.00119 -0.00081 0.00410 0.00329 3.13548 D29 -3.12562 0.00007 0.00201 0.00581 0.00751 -3.11811 D30 0.01086 -0.00007 0.00129 0.00300 0.00414 0.01500 D31 0.64424 0.03811 -0.00979 0.18912 0.17917 0.82341 D32 -1.55975 0.01878 -0.01487 0.12379 0.10491 -1.45484 D33 0.90894 0.03750 -0.01199 0.18581 0.17383 1.08277 Item Value Threshold Converged? Maximum Force 0.056837 0.000450 NO RMS Force 0.014108 0.000300 NO Maximum Displacement 0.607235 0.001800 NO RMS Displacement 0.153569 0.001200 NO Predicted change in Energy=-6.724456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.240039 -0.870260 -0.113292 2 6 0 -2.037267 -1.476505 0.083407 3 6 0 -0.797665 -0.707780 0.128940 4 6 0 -0.880589 0.741944 -0.027536 5 6 0 -2.181732 1.332785 -0.240704 6 6 0 -3.305787 0.557460 -0.282154 7 1 0 0.390496 -2.381925 0.066506 8 1 0 -4.152934 -1.460567 -0.147436 9 1 0 -1.996691 -2.561294 0.200369 10 6 0 0.299982 -1.340441 0.299023 11 6 0 0.093761 1.643528 0.047211 12 1 0 -2.264871 2.415314 -0.350045 13 1 0 -4.277492 1.030344 -0.438968 14 8 0 1.876837 0.984416 0.728305 15 16 0 2.369408 -0.236616 0.152230 16 1 0 0.449828 2.141697 -0.820124 17 8 0 2.632440 -0.237832 -1.263083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361206 0.000000 3 C 2.459728 1.459324 0.000000 4 C 2.858943 2.504342 1.460500 0.000000 5 C 2.447377 2.831613 2.493227 1.444821 0.000000 6 C 1.439174 2.424828 2.839103 2.445496 1.366144 7 H 3.936781 2.591159 2.053871 3.373879 4.528775 8 H 1.087661 2.128283 3.449768 3.946349 3.420110 9 H 2.122237 1.091830 2.208683 3.494139 3.923345 10 C 3.594833 2.351115 1.278287 2.415929 3.687322 11 C 4.178410 3.778518 2.515943 1.329586 2.314589 12 H 3.435404 3.922492 3.483653 2.195545 1.091209 13 H 2.189674 3.402319 3.931004 3.433861 2.126732 14 O 5.507315 4.668216 3.221137 2.869405 4.187161 15 S 5.651363 4.578302 3.202014 3.398879 4.830144 16 H 4.815247 4.482566 3.252150 2.087466 2.813391 17 O 6.017308 5.015328 3.731515 3.850702 5.166076 6 7 8 9 10 6 C 0.000000 7 H 4.735405 0.000000 8 H 2.192770 4.640844 0.000000 9 H 3.416604 2.397657 2.445803 0.000000 10 C 4.115989 1.070956 4.476854 2.602869 0.000000 11 C 3.583986 4.036421 5.263812 4.698295 3.001667 12 H 2.130666 5.498908 4.316050 5.014131 4.594067 13 H 1.091980 5.804240 2.511005 4.302403 5.207545 14 O 5.297444 3.738908 6.565287 5.277783 2.841779 15 S 5.746920 2.919896 6.642952 4.946642 2.350000 16 H 4.111431 4.610074 5.883386 5.398609 3.660632 17 O 6.071018 3.375093 6.984343 5.382288 3.016004 11 12 13 14 15 11 C 0.000000 12 H 2.513287 0.000000 13 H 4.440745 2.444727 0.000000 14 O 2.019326 4.512654 6.264215 0.000000 15 S 2.953733 5.362981 6.792348 1.437153 0.000000 16 H 1.061708 2.768651 4.871133 2.402766 3.207278 17 O 3.420712 5.644154 7.073514 2.455698 1.439548 16 17 16 H 0.000000 17 O 3.259166 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 3.140289 -0.809590 0.066119 2 6 0 1.949708 -1.445196 -0.111097 3 6 0 0.693681 -0.704148 -0.164655 4 6 0 0.746387 0.749887 -0.037913 5 6 0 2.035737 1.372527 0.155488 6 6 0 3.176364 0.622336 0.205791 7 1 0 -0.457961 -2.401629 -0.061373 8 1 0 4.065802 -1.379491 0.106659 9 1 0 1.931739 -2.532751 -0.205940 10 6 0 -0.391087 -1.363378 -0.315361 11 6 0 -0.247464 1.628798 -0.124948 12 1 0 2.096265 2.458576 0.242500 13 1 0 4.138571 1.118905 0.347206 14 8 0 -2.019775 0.918163 -0.781900 15 16 0 -2.482844 -0.301165 -0.178398 16 1 0 -0.609282 2.136740 0.734301 17 8 0 -2.737891 -0.279304 1.238208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4110210 0.6218181 0.5348647 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 315.4625237900 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998960 0.044387 0.010004 -0.002846 Ang= 5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.179506579645 A.U. after 21 cycles NFock= 20 Conv=0.54D-08 -V/T= 1.0055 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 0.005034725 -0.007079837 0.000685027 2 6 -0.025262219 0.005359803 -0.005135900 3 6 -0.058082237 0.032305494 0.007182788 4 6 -0.009599830 -0.014083652 0.013483577 5 6 -0.025870303 -0.000388240 -0.003732026 6 6 0.006354868 0.008693527 0.000216148 7 1 0.010969355 -0.003673468 0.015272979 8 1 -0.001724262 0.002533628 -0.000181356 9 1 0.003673583 0.000772662 0.001212170 10 6 0.112665239 -0.024347318 -0.023911353 11 6 0.057181799 -0.009499416 -0.004438236 12 1 0.001007775 -0.000093914 -0.000054737 13 1 -0.001308610 -0.001986398 -0.000058022 14 8 -0.072451476 0.063841885 0.005691168 15 16 -0.017032646 -0.063481456 -0.009948622 16 1 0.016270483 0.019010067 0.011717601 17 8 -0.001826242 -0.007883367 -0.008001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.112665239 RMS 0.027587802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093784173 RMS 0.017750887 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.18D-02 DEPred=-6.72D-02 R= 3.25D-01 Trust test= 3.25D-01 RLast= 6.24D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.00904 0.01327 0.01610 0.01745 Eigenvalues --- 0.01918 0.02057 0.02070 0.02086 0.02127 Eigenvalues --- 0.02129 0.02149 0.03820 0.09820 0.14907 Eigenvalues --- 0.15997 0.15999 0.16000 0.16004 0.21806 Eigenvalues --- 0.22095 0.22746 0.24266 0.24500 0.24673 Eigenvalues --- 0.25019 0.28551 0.31172 0.32414 0.32734 Eigenvalues --- 0.34831 0.34942 0.34950 0.35003 0.35090 Eigenvalues --- 0.38932 0.41290 0.43595 0.45107 0.45882 Eigenvalues --- 0.46391 0.53796 0.901151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50441934D-02 EMin= 6.40009345D-03 Quartic linear search produced a step of -0.29319. Iteration 1 RMS(Cart)= 0.09647624 RMS(Int)= 0.00936146 Iteration 2 RMS(Cart)= 0.01126937 RMS(Int)= 0.00138210 Iteration 3 RMS(Cart)= 0.00024484 RMS(Int)= 0.00136441 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00136441 Iteration 1 RMS(Cart)= 0.00017114 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57231 -0.00361 0.01151 -0.02128 -0.01002 2.56229 R2 2.71964 0.00139 -0.01420 0.01829 0.00373 2.72338 R3 2.05538 0.00008 0.00044 -0.00064 -0.00020 2.05518 R4 2.75772 0.01486 -0.01845 0.04752 0.02917 2.78689 R5 2.06326 -0.00050 -0.00106 0.00052 -0.00054 2.06272 R6 2.75994 0.01555 -0.01872 0.04383 0.02588 2.78582 R7 2.41561 0.09378 0.07204 0.08363 0.15518 2.57079 R8 2.73032 0.01954 -0.01440 0.05033 0.03616 2.76648 R9 2.51255 0.03475 0.06317 -0.02092 0.04316 2.55572 R10 2.58164 -0.00796 0.01019 -0.02654 -0.01647 2.56517 R11 2.06209 -0.00016 -0.00049 0.00038 -0.00011 2.06198 R12 2.06354 0.00031 -0.00133 0.00239 0.00106 2.06460 R13 2.02381 0.00118 0.01337 -0.01685 -0.00348 2.02033 R14 4.44086 -0.04870 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.05293 0.00000 0.00000 0.00000 3.81597 R16 2.00634 0.00480 0.01767 -0.01455 0.00312 2.00946 R17 2.71583 0.05785 0.08880 -0.02393 0.06483 2.78065 R18 2.72035 0.00754 0.00821 -0.00122 0.00699 2.72734 A1 2.09342 0.00234 -0.00044 0.00189 0.00124 2.09466 A2 2.09954 0.00197 -0.00090 0.01295 0.01216 2.11170 A3 2.09022 -0.00431 0.00132 -0.01482 -0.01340 2.07683 A4 2.11819 0.00589 -0.00176 0.01848 0.01697 2.13517 A5 2.08383 0.00097 0.00013 0.00694 0.00695 2.09077 A6 2.08112 -0.00687 0.00160 -0.02538 -0.02391 2.05722 A7 2.06157 -0.00990 0.00411 -0.02762 -0.02326 2.03831 A8 2.06331 0.01276 -0.00448 0.04332 0.03769 2.10099 A9 2.15830 -0.00287 0.00031 -0.01572 -0.01450 2.14381 A10 2.06333 -0.00177 0.00325 -0.00426 -0.00179 2.06153 A11 2.24652 -0.00081 -0.01184 0.00820 -0.00159 2.24493 A12 1.97245 0.00252 0.00885 -0.00655 -0.00010 1.97236 A13 2.10990 0.00211 0.00041 0.00478 0.00572 2.11562 A14 2.08183 -0.00206 0.00097 -0.00802 -0.00733 2.07450 A15 2.09126 -0.00007 -0.00138 0.00306 0.00139 2.09265 A16 2.11983 0.00130 -0.00563 0.00667 0.00098 2.12080 A17 2.07957 -0.00308 0.00338 -0.01364 -0.01024 2.06933 A18 2.08375 0.00178 0.00225 0.00691 0.00918 2.09294 A19 2.12350 0.03008 -0.03737 0.17668 0.13931 2.26281 A20 2.03165 -0.00469 0.02951 -0.05262 -0.02418 2.00747 A21 2.11532 0.02923 -0.04118 0.24656 0.20358 2.31891 A22 1.70374 -0.00841 0.01583 -0.05097 -0.04265 1.66109 A23 2.03170 0.01521 -0.00395 0.04331 0.04117 2.07288 A24 2.04591 0.01784 -0.02434 0.07762 0.05328 2.09919 D1 0.00064 0.00021 0.00106 -0.00264 -0.00163 -0.00100 D2 -3.13085 0.00111 0.00359 -0.00690 -0.00327 -3.13412 D3 3.13808 -0.00032 -0.00113 0.00304 0.00185 3.13993 D4 0.00659 0.00058 0.00140 -0.00122 0.00021 0.00680 D5 -0.00828 -0.00090 -0.00047 -0.00501 -0.00556 -0.01384 D6 -3.14140 -0.00036 -0.00145 0.00356 0.00207 -3.13934 D7 3.13744 -0.00039 0.00173 -0.01073 -0.00904 3.12841 D8 0.00431 0.00015 0.00075 -0.00216 -0.00140 0.00291 D9 0.01220 0.00125 0.00085 0.00641 0.00731 0.01950 D10 -3.12547 0.00379 0.00577 0.01078 0.01680 -3.10867 D11 -3.13949 0.00040 -0.00170 0.01084 0.00909 -3.13040 D12 0.00604 0.00293 0.00323 0.01522 0.01858 0.02462 D13 -0.01751 -0.00205 -0.00324 -0.00296 -0.00618 -0.02368 D14 3.07537 -0.00374 0.00929 -0.07485 -0.06541 3.00996 D15 3.11992 -0.00470 -0.00851 -0.00745 -0.01580 3.10413 D16 -0.07038 -0.00639 0.00402 -0.07935 -0.07503 -0.14541 D17 0.38344 -0.01172 0.01795 -0.25395 -0.23613 0.14731 D18 -2.75399 -0.00901 0.02313 -0.24929 -0.22604 -2.98002 D19 0.01062 0.00160 0.00380 -0.00391 -0.00008 0.01054 D20 3.13121 0.00035 0.00402 -0.01418 -0.01021 3.12100 D21 -3.08968 0.00311 -0.00676 0.05663 0.05020 -3.03948 D22 0.03091 0.00186 -0.00654 0.04636 0.04007 0.07098 D23 -0.17304 -0.00815 -0.03144 0.00138 -0.03297 -0.20600 D24 1.89126 0.00102 -0.01996 0.09560 0.07872 1.96998 D25 2.92192 -0.00987 -0.01945 -0.06742 -0.08976 2.83217 D26 -1.29697 -0.00070 -0.00798 0.02680 0.02193 -1.27503 D27 0.00237 -0.00006 -0.00195 0.00823 0.00631 0.00868 D28 3.13548 -0.00063 -0.00097 -0.00047 -0.00151 3.13396 D29 -3.11811 0.00122 -0.00220 0.01869 0.01665 -3.10146 D30 0.01500 0.00065 -0.00121 0.01000 0.00882 0.02382 D31 0.82341 0.00338 -0.05253 0.13270 0.07757 0.90098 D32 -1.45484 -0.02440 -0.03076 -0.10916 -0.13568 -1.59052 D33 1.08277 -0.01318 -0.05096 0.06054 0.00957 1.09234 Item Value Threshold Converged? Maximum Force 0.093567 0.000450 NO RMS Force 0.015898 0.000300 NO Maximum Displacement 0.392492 0.001800 NO RMS Displacement 0.101784 0.001200 NO Predicted change in Energy=-2.744343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295627 -0.860276 -0.079184 2 6 0 -2.095829 -1.474467 0.068221 3 6 0 -0.821870 -0.731772 0.049454 4 6 0 -0.907875 0.730864 -0.113472 5 6 0 -2.233775 1.330432 -0.273703 6 6 0 -3.356816 0.568048 -0.260999 7 1 0 0.560053 -2.443422 0.151263 8 1 0 -4.221981 -1.429833 -0.063395 9 1 0 -2.053289 -2.557351 0.198694 10 6 0 0.361644 -1.392943 0.162802 11 6 0 0.080624 1.649667 -0.025555 12 1 0 -2.313011 2.413915 -0.375673 13 1 0 -4.336174 1.038622 -0.375296 14 8 0 1.817758 0.964337 0.742797 15 16 0 2.415615 -0.251156 0.168052 16 1 0 0.538099 2.290604 -0.740152 17 8 0 2.840138 -0.271002 -1.211205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355903 0.000000 3 C 2.480430 1.474761 0.000000 4 C 2.869541 2.511520 1.474194 0.000000 5 C 2.442247 2.829028 2.520039 1.463956 0.000000 6 C 1.441150 2.422879 2.865635 2.458777 1.357428 7 H 4.174412 2.828334 2.202230 3.507276 4.714663 8 H 1.087556 2.130690 3.472864 3.956567 3.408263 9 H 2.121481 1.091545 2.207126 3.495967 3.920535 10 C 3.703771 2.460643 1.360404 2.489691 3.787283 11 C 4.207346 3.808668 2.547818 1.352427 2.349454 12 H 3.431293 3.919659 3.507076 2.208126 1.091151 13 H 2.185460 3.395802 3.957909 3.452029 2.124983 14 O 5.491044 4.660363 3.213277 2.866493 4.193116 15 S 5.748951 4.675423 3.275113 3.476953 4.930862 16 H 5.006234 4.665491 3.407015 2.217286 2.970319 17 O 6.267082 5.239182 3.900240 4.031916 5.402601 6 7 8 9 10 6 C 0.000000 7 H 4.957900 0.000000 8 H 2.186113 4.892984 0.000000 9 H 3.417400 2.616254 2.458295 0.000000 10 C 4.225167 1.069114 4.589352 2.681239 0.000000 11 C 3.611278 4.124862 5.291235 4.722592 3.061360 12 H 2.123653 5.667969 4.303032 5.011072 4.683578 13 H 1.092541 6.031163 2.490702 4.297912 5.317100 14 O 5.285912 3.680292 6.546789 5.261496 2.830800 15 S 5.846036 2.872181 6.745409 5.028974 2.350000 16 H 4.285691 4.817271 6.079311 5.576683 3.796706 17 O 6.325277 3.431401 7.248026 5.582190 3.047880 11 12 13 14 15 11 C 0.000000 12 H 2.536957 0.000000 13 H 4.472561 2.446348 0.000000 14 O 2.019326 4.518352 6.255120 0.000000 15 S 3.017084 5.455103 6.895318 1.471458 0.000000 16 H 1.063359 2.876957 5.045702 2.365512 3.287924 17 O 3.565059 5.870421 7.342568 2.527734 1.443247 16 17 16 H 0.000000 17 O 3.476075 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 3.192231 -0.829261 0.025041 2 6 0 1.997284 -1.456780 -0.104553 3 6 0 0.716967 -0.724907 -0.096251 4 6 0 0.790819 0.741527 0.035527 5 6 0 2.112040 1.355789 0.177742 6 6 0 3.241641 0.603053 0.176527 7 1 0 -0.650331 -2.450216 -0.156442 8 1 0 4.123459 -1.390986 0.017484 9 1 0 1.963703 -2.542500 -0.212049 10 6 0 -0.461155 -1.398535 -0.190875 11 6 0 -0.206002 1.649685 -0.067691 12 1 0 2.182200 2.441824 0.256580 13 1 0 4.217285 1.084388 0.276935 14 8 0 -1.940040 0.933314 -0.814418 15 16 0 -2.525028 -0.274930 -0.211820 16 1 0 -0.666293 2.301551 0.635115 17 8 0 -2.944025 -0.269388 1.169256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4092613 0.5952286 0.5120893 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 312.3153119496 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000356 0.004891 0.005788 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.155617295151 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0048 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 0.003423669 -0.004488248 -0.000212092 2 6 0.001758989 0.005944369 -0.001496991 3 6 0.026411289 -0.017377646 0.011029807 4 6 0.012313958 0.003063473 0.010679932 5 6 -0.006978418 -0.001073920 -0.002697086 6 6 0.001849573 0.005200654 0.000293242 7 1 -0.002422391 0.006358217 0.004415903 8 1 -0.000999581 0.001367678 -0.000172679 9 1 0.003523712 0.000798867 0.000739606 10 6 0.014795367 0.035152755 -0.015869638 11 6 0.037039995 -0.035435677 0.000203780 12 1 0.002105012 -0.000653017 -0.000659458 13 1 -0.000859461 -0.001446285 0.000037284 14 8 -0.063007753 0.042367106 -0.014017068 15 16 -0.029626534 -0.043722483 -0.006806155 16 1 0.004680013 0.007711065 0.015032775 17 8 -0.004007439 -0.003766910 -0.000501161 ------------------------------------------------------------------- Cartesian Forces: Max 0.063007753 RMS 0.017216098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059397471 RMS 0.011285356 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-02 DEPred=-2.74D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5526D+00 Trust test= 8.70D-01 RLast= 5.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00999 0.01327 0.01659 0.01757 Eigenvalues --- 0.01943 0.02058 0.02070 0.02088 0.02128 Eigenvalues --- 0.02129 0.02150 0.02913 0.08023 0.15137 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.21674 Eigenvalues --- 0.22053 0.22646 0.24002 0.24448 0.24648 Eigenvalues --- 0.24899 0.27368 0.31075 0.32408 0.32719 Eigenvalues --- 0.33806 0.34832 0.34948 0.34953 0.35014 Eigenvalues --- 0.39991 0.41195 0.43821 0.45309 0.45836 Eigenvalues --- 0.46326 0.72885 0.902231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86905237D-02 EMin= 6.64433604D-03 Quartic linear search produced a step of 0.11624. Iteration 1 RMS(Cart)= 0.06754331 RMS(Int)= 0.01465386 Iteration 2 RMS(Cart)= 0.02176244 RMS(Int)= 0.00348100 Iteration 3 RMS(Cart)= 0.00065027 RMS(Int)= 0.00342358 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00342357 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00342357 Iteration 1 RMS(Cart)= 0.00040010 RMS(Int)= 0.00005288 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00005377 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56229 -0.00188 -0.00116 -0.01068 -0.01227 2.55001 R2 2.72338 0.00178 0.00043 0.00879 0.00860 2.73197 R3 2.05518 0.00013 -0.00002 0.00011 0.00008 2.05527 R4 2.78689 -0.00856 0.00339 -0.00642 -0.00286 2.78403 R5 2.06272 -0.00057 -0.00006 -0.00148 -0.00154 2.06118 R6 2.78582 -0.00472 0.00301 -0.00045 0.00404 2.78986 R7 2.57079 -0.03723 0.01804 -0.08504 -0.06820 2.50260 R8 2.76648 0.00309 0.00420 0.02269 0.02730 2.79378 R9 2.55572 -0.01321 0.00502 -0.04620 -0.03911 2.51660 R10 2.56517 -0.00274 -0.00191 -0.01343 -0.01557 2.54960 R11 2.06198 -0.00074 -0.00001 -0.00200 -0.00201 2.05996 R12 2.06460 0.00014 0.00012 0.00108 0.00120 2.06580 R13 2.02033 -0.00674 -0.00040 -0.02539 -0.02580 1.99454 R14 4.44086 -0.05123 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.05940 0.00000 0.00000 0.00000 3.81597 R16 2.00946 -0.00344 0.00036 -0.01422 -0.01386 1.99560 R17 2.78065 0.02600 0.00754 0.06151 0.06904 2.84969 R18 2.72734 -0.00065 0.00081 0.00035 0.00116 2.72850 A1 2.09466 -0.00025 0.00014 -0.00075 -0.00088 2.09378 A2 2.11170 0.00187 0.00141 0.01497 0.01652 2.12821 A3 2.07683 -0.00162 -0.00156 -0.01421 -0.01564 2.06119 A4 2.13517 0.00190 0.00197 0.01228 0.01481 2.14998 A5 2.09077 0.00274 0.00081 0.02061 0.02114 2.11191 A6 2.05722 -0.00464 -0.00278 -0.03288 -0.03593 2.02128 A7 2.03831 0.00061 -0.00270 -0.00809 -0.01066 2.02764 A8 2.10099 -0.00233 0.00438 0.00585 0.00779 2.10878 A9 2.14381 0.00170 -0.00168 0.00196 0.00231 2.14611 A10 2.06153 0.00024 -0.00021 -0.00074 -0.00239 2.05915 A11 2.24493 -0.00123 -0.00018 0.00041 0.00579 2.25072 A12 1.97236 0.00101 -0.00001 -0.00004 -0.00438 1.96798 A13 2.11562 -0.00072 0.00066 0.00137 0.00303 2.11865 A14 2.07450 -0.00170 -0.00085 -0.01423 -0.01559 2.05891 A15 2.09265 0.00241 0.00016 0.01297 0.01263 2.10528 A16 2.12080 -0.00180 0.00011 -0.00422 -0.00414 2.11667 A17 2.06933 -0.00082 -0.00119 -0.01124 -0.01242 2.05691 A18 2.09294 0.00263 0.00107 0.01552 0.01660 2.10954 A19 2.26281 -0.00138 0.01619 0.04522 0.06141 2.32422 A20 2.00747 -0.00381 -0.00281 -0.01334 -0.02275 1.98473 A21 2.31891 0.01672 0.02366 0.22525 0.24158 2.56049 A22 1.66109 -0.00518 -0.00496 -0.03637 -0.06032 1.60077 A23 2.07288 0.00321 0.00479 0.02859 0.03775 2.11062 A24 2.09919 0.00633 0.00619 0.04526 0.05145 2.15064 D1 -0.00100 0.00025 -0.00019 0.00045 0.00030 -0.00070 D2 -3.13412 0.00091 -0.00038 -0.00190 -0.00229 -3.13641 D3 3.13993 -0.00023 0.00021 0.00150 0.00175 -3.14151 D4 0.00680 0.00043 0.00002 -0.00084 -0.00084 0.00597 D5 -0.01384 -0.00039 -0.00065 -0.00067 -0.00135 -0.01519 D6 -3.13934 -0.00046 0.00024 -0.00503 -0.00483 3.13902 D7 3.12841 0.00008 -0.00105 -0.00171 -0.00275 3.12566 D8 0.00291 0.00001 -0.00016 -0.00607 -0.00624 -0.00333 D9 0.01950 0.00069 0.00085 0.00476 0.00564 0.02515 D10 -3.10867 0.00306 0.00195 0.02801 0.02999 -3.07868 D11 -3.13040 0.00007 0.00106 0.00731 0.00835 -3.12205 D12 0.02462 0.00244 0.00216 0.03055 0.03270 0.05731 D13 -0.02368 -0.00143 -0.00072 -0.00947 -0.01021 -0.03389 D14 3.00996 -0.00105 -0.00760 -0.01402 -0.02195 2.98801 D15 3.10413 -0.00390 -0.00184 -0.03331 -0.03508 3.06905 D16 -0.14541 -0.00352 -0.00872 -0.03786 -0.04682 -0.19224 D17 0.14731 -0.00473 -0.02745 -0.10714 -0.13468 0.01263 D18 -2.98002 -0.00220 -0.02627 -0.08236 -0.10854 -3.08856 D19 0.01054 0.00133 -0.00001 0.00985 0.00999 0.02052 D20 3.12100 0.00093 -0.00119 0.01426 0.01321 3.13420 D21 -3.03948 0.00114 0.00584 0.01368 0.01927 -3.02021 D22 0.07098 0.00073 0.00466 0.01809 0.02249 0.09347 D23 -0.20600 -0.00420 -0.00383 0.02100 0.01179 -0.19421 D24 1.96998 0.00106 0.00915 0.20777 0.22282 2.19280 D25 2.83217 -0.00387 -0.01043 0.01659 0.00062 2.83278 D26 -1.27503 0.00139 0.00255 0.20337 0.21164 -1.06339 D27 0.00868 -0.00044 0.00073 -0.00469 -0.00401 0.00467 D28 3.13396 -0.00040 -0.00018 -0.00051 -0.00069 3.13327 D29 -3.10146 0.00005 0.00194 -0.00866 -0.00682 -3.10827 D30 0.02382 0.00009 0.00103 -0.00448 -0.00350 0.02033 D31 0.90098 -0.00196 0.00902 -0.00149 -0.00066 0.90032 D32 -1.59052 -0.01688 -0.01577 -0.26118 -0.26507 -1.85559 D33 1.09234 -0.01170 0.00111 -0.12603 -0.12491 0.96743 Item Value Threshold Converged? Maximum Force 0.037448 0.000450 NO RMS Force 0.006817 0.000300 NO Maximum Displacement 0.396808 0.001800 NO RMS Displacement 0.079339 0.001200 NO Predicted change in Energy=-1.158473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.285005 -0.866923 -0.069383 2 6 0 -2.083199 -1.464063 0.071994 3 6 0 -0.807450 -0.728370 0.031104 4 6 0 -0.904511 0.734338 -0.143866 5 6 0 -2.249751 1.325806 -0.305642 6 6 0 -3.361749 0.562515 -0.271521 7 1 0 0.603922 -2.391143 0.184638 8 1 0 -4.214805 -1.430141 -0.035735 9 1 0 -2.005344 -2.541830 0.220476 10 6 0 0.348643 -1.370177 0.104223 11 6 0 0.055384 1.653420 -0.057888 12 1 0 -2.321663 2.406639 -0.427766 13 1 0 -4.352786 1.009890 -0.384367 14 8 0 1.784483 0.952162 0.714208 15 16 0 2.434683 -0.289396 0.157602 16 1 0 0.554521 2.455293 -0.530170 17 8 0 2.782313 -0.443751 -1.235258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349407 0.000000 3 C 2.483460 1.473246 0.000000 4 C 2.869902 2.503771 1.476330 0.000000 5 C 2.436315 2.820233 2.532443 1.478403 0.000000 6 C 1.445699 2.420684 2.877918 2.466543 1.349191 7 H 4.184678 2.844783 2.186403 3.485960 4.711638 8 H 1.087600 2.134596 3.479514 3.956603 3.395517 9 H 2.127643 1.090730 2.181616 3.475321 3.910900 10 C 3.672439 2.433868 1.324317 2.461896 3.766692 11 C 4.184551 3.782738 2.534822 1.331729 2.341444 12 H 3.431134 3.910110 3.511650 2.210319 1.090086 13 H 2.182154 3.388175 3.970336 3.467617 2.128088 14 O 5.442683 4.605383 3.163690 2.830976 4.177888 15 S 5.753251 4.668879 3.274160 3.505586 4.976685 16 H 5.098177 4.762512 3.507949 2.289037 3.031517 17 O 6.192794 5.140346 3.817208 4.021406 5.414535 6 7 8 9 10 6 C 0.000000 7 H 4.965755 0.000000 8 H 2.180363 4.918559 0.000000 9 H 3.423282 2.613859 2.486607 0.000000 10 C 4.200416 1.055464 4.565988 2.632022 0.000000 11 C 3.593398 4.088789 5.267196 4.682329 3.042108 12 H 2.122966 5.652681 4.296343 5.000762 4.655953 13 H 1.093175 6.038191 2.468671 4.300120 5.292152 14 O 5.254254 3.584948 6.498403 5.178276 2.797674 15 S 5.874395 2.787428 6.749398 4.979081 2.350000 16 H 4.357370 4.899116 6.171510 5.664593 3.883177 17 O 6.300068 3.248665 7.167390 5.426118 2.928348 11 12 13 14 15 11 C 0.000000 12 H 2.520814 0.000000 13 H 4.466843 2.465411 0.000000 14 O 2.019326 4.503337 6.235084 0.000000 15 S 3.079291 5.498554 6.931927 1.507991 0.000000 16 H 1.056025 2.878418 5.117823 2.306662 3.397258 17 O 3.635996 5.901470 7.331216 2.597048 1.443859 16 17 16 H 0.000000 17 O 3.723529 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 3.160134 -0.876699 -0.009373 2 6 0 1.951823 -1.462273 -0.143489 3 6 0 0.683859 -0.713182 -0.103709 4 6 0 0.796520 0.749535 0.061570 5 6 0 2.148258 1.328085 0.215714 6 6 0 3.252214 0.553135 0.183345 7 1 0 -0.745040 -2.362222 -0.242530 8 1 0 4.083970 -1.449704 -0.042038 9 1 0 1.862416 -2.540107 -0.284812 10 6 0 -0.479005 -1.343457 -0.169411 11 6 0 -0.154084 1.677922 -0.027592 12 1 0 2.231677 2.408877 0.330676 13 1 0 4.248140 0.990952 0.290494 14 8 0 -1.892566 0.989650 -0.790243 15 16 0 -2.553925 -0.241529 -0.223815 16 1 0 -0.643542 2.487922 0.440938 17 8 0 -2.899077 -0.383358 1.170991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3951759 0.5988851 0.5138795 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 312.6914413194 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013942 -0.000918 0.005376 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.143604880923 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0044 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 0.000453522 -0.003574717 -0.000171250 2 6 -0.000040185 -0.000466298 -0.000133188 3 6 0.004864644 -0.001221436 0.003087051 4 6 0.004236755 0.013474062 0.008407428 5 6 -0.000572651 0.000870803 -0.003637289 6 6 -0.001756241 0.003208570 -0.000068889 7 1 -0.002306900 -0.000449942 -0.000304356 8 1 -0.000276893 0.000127711 -0.000085662 9 1 0.000635856 -0.000548344 0.000479114 10 6 0.048568922 0.020513968 0.001207445 11 6 0.050026930 -0.035352190 0.008608746 12 1 0.001302629 -0.000473786 -0.000788533 13 1 0.000109266 -0.000605103 0.000169237 14 8 -0.051432212 0.029403730 -0.025940894 15 16 -0.054331284 -0.029183840 -0.004396091 16 1 -0.000582044 0.002366594 0.011677583 17 8 0.001099886 0.001910218 0.001889549 ------------------------------------------------------------------- Cartesian Forces: Max 0.054331284 RMS 0.017218124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068176838 RMS 0.010595159 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.16D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 1.4270D+00 1.6561D+00 Trust test= 1.04D+00 RLast= 5.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00980 0.01265 0.01644 0.01765 Eigenvalues --- 0.01948 0.02058 0.02074 0.02078 0.02106 Eigenvalues --- 0.02129 0.02141 0.02150 0.06297 0.14878 Eigenvalues --- 0.15926 0.15998 0.16000 0.16006 0.21584 Eigenvalues --- 0.22018 0.22591 0.23661 0.24353 0.24533 Eigenvalues --- 0.25278 0.30598 0.31725 0.32423 0.32732 Eigenvalues --- 0.34821 0.34931 0.34952 0.34998 0.36466 Eigenvalues --- 0.40056 0.41145 0.44004 0.45271 0.45961 Eigenvalues --- 0.46694 0.73619 0.901781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.76273546D-03 EMin= 6.36444875D-03 Quartic linear search produced a step of 0.31103. Iteration 1 RMS(Cart)= 0.07427135 RMS(Int)= 0.01978061 Iteration 2 RMS(Cart)= 0.02580611 RMS(Int)= 0.00429791 Iteration 3 RMS(Cart)= 0.00210179 RMS(Int)= 0.00411039 Iteration 4 RMS(Cart)= 0.00001573 RMS(Int)= 0.00411037 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00411037 Iteration 1 RMS(Cart)= 0.00045221 RMS(Int)= 0.00006040 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00006139 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00006146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55001 0.00015 -0.00382 -0.00583 -0.01014 2.53987 R2 2.73197 0.00308 0.00267 0.01171 0.01361 2.74558 R3 2.05527 0.00017 0.00003 0.00046 0.00048 2.05575 R4 2.78403 0.00045 -0.00089 0.01173 0.01106 2.79510 R5 2.06118 0.00065 -0.00048 0.00233 0.00185 2.06303 R6 2.78986 0.00798 0.00126 0.03504 0.03815 2.82801 R7 2.50260 0.00068 -0.02121 0.00703 -0.01537 2.48723 R8 2.79378 0.00083 0.00849 0.01381 0.02277 2.81654 R9 2.51660 -0.00958 -0.01217 -0.03792 -0.04769 2.46891 R10 2.54960 0.00123 -0.00484 -0.00326 -0.00839 2.54121 R11 2.05996 -0.00047 -0.00063 -0.00150 -0.00213 2.05783 R12 2.06580 -0.00036 0.00037 -0.00065 -0.00028 2.06552 R13 1.99454 -0.00015 -0.00802 -0.00484 -0.01287 1.98167 R14 4.44086 -0.05428 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06818 0.00000 0.00000 0.00000 3.81597 R16 1.99560 -0.00370 -0.00431 -0.01758 -0.02189 1.97371 R17 2.84969 0.00020 0.02147 -0.00898 0.01225 2.86194 R18 2.72850 -0.00176 0.00036 -0.00440 -0.00404 2.72446 A1 2.09378 0.00037 -0.00027 0.00002 -0.00065 2.09313 A2 2.12821 0.00009 0.00514 0.00422 0.00952 2.13774 A3 2.06119 -0.00045 -0.00486 -0.00423 -0.00892 2.05227 A4 2.14998 0.00135 0.00461 0.01153 0.01676 2.16674 A5 2.11191 -0.00005 0.00658 0.00136 0.00759 2.11950 A6 2.02128 -0.00130 -0.01118 -0.01296 -0.02449 1.99679 A7 2.02764 -0.00160 -0.00332 -0.01246 -0.01584 2.01180 A8 2.10878 -0.00800 0.00242 -0.03861 -0.03931 2.06947 A9 2.14611 0.00959 0.00072 0.04977 0.05264 2.19875 A10 2.05915 -0.00031 -0.00074 -0.00547 -0.00825 2.05090 A11 2.25072 0.00209 0.00180 0.03274 0.04093 2.29165 A12 1.96798 -0.00167 -0.00136 -0.02228 -0.02905 1.93893 A13 2.11865 0.00054 0.00094 0.00686 0.00889 2.12754 A14 2.05891 -0.00153 -0.00485 -0.01337 -0.01876 2.04016 A15 2.10528 0.00100 0.00393 0.00650 0.00988 2.11516 A16 2.11667 -0.00035 -0.00129 -0.00159 -0.00304 2.11363 A17 2.05691 -0.00035 -0.00386 -0.00465 -0.00844 2.04847 A18 2.10954 0.00071 0.00516 0.00631 0.01154 2.12107 A19 2.32422 -0.00468 0.01910 -0.00429 0.01481 2.33903 A20 1.98473 -0.00315 -0.00708 0.00485 -0.00942 1.97531 A21 2.56049 0.01118 0.07514 0.12356 0.18933 2.74982 A22 1.60077 -0.00579 -0.01876 -0.05477 -0.09387 1.50691 A23 2.11062 -0.01262 0.01174 -0.03625 -0.01910 2.09153 A24 2.15064 -0.00271 0.01600 0.00370 0.01970 2.17035 D1 -0.00070 -0.00005 0.00009 0.00373 0.00339 0.00269 D2 -3.13641 0.00000 -0.00071 0.01819 0.01720 -3.11921 D3 -3.14151 -0.00011 0.00054 -0.00829 -0.00804 3.13363 D4 0.00597 -0.00006 -0.00026 0.00617 0.00577 0.01174 D5 -0.01519 0.00002 -0.00042 -0.00642 -0.00697 -0.02215 D6 3.13902 -0.00020 -0.00150 -0.01280 -0.01414 3.12487 D7 3.12566 0.00008 -0.00086 0.00514 0.00392 3.12958 D8 -0.00333 -0.00015 -0.00194 -0.00123 -0.00326 -0.00658 D9 0.02515 0.00029 0.00176 0.02085 0.02307 0.04822 D10 -3.07868 0.00042 0.00933 0.05730 0.06564 -3.01303 D11 -3.12205 0.00025 0.00260 0.00712 0.01022 -3.11183 D12 0.05731 0.00038 0.01017 0.04357 0.05279 0.11011 D13 -0.03389 -0.00054 -0.00318 -0.04164 -0.04450 -0.07839 D14 2.98801 0.00046 -0.00683 0.01236 0.00628 2.99429 D15 3.06905 -0.00109 -0.01091 -0.08108 -0.09305 2.97600 D16 -0.19224 -0.00010 -0.01456 -0.02708 -0.04227 -0.23450 D17 0.01263 0.00000 -0.04189 -0.01562 -0.05788 -0.04524 D18 -3.08856 0.00041 -0.03376 0.02492 -0.00847 -3.09703 D19 0.02052 0.00059 0.00311 0.04168 0.04463 0.06515 D20 3.13420 0.00088 0.00411 0.04128 0.04516 -3.10383 D21 -3.02021 -0.00049 0.00599 -0.00739 -0.00076 -3.02097 D22 0.09347 -0.00020 0.00700 -0.00778 -0.00023 0.09324 D23 -0.19421 0.00320 0.00367 0.05775 0.05698 -0.13723 D24 2.19280 0.00319 0.06930 0.19111 0.26517 2.45797 D25 2.83278 0.00421 0.00019 0.11018 0.10608 2.93886 D26 -1.06339 0.00420 0.06583 0.24354 0.31426 -0.74913 D27 0.00467 -0.00033 -0.00125 -0.01711 -0.01816 -0.01349 D28 3.13327 -0.00011 -0.00022 -0.01062 -0.01083 3.12244 D29 -3.10827 -0.00059 -0.00212 -0.01638 -0.01826 -3.12654 D30 0.02033 -0.00037 -0.00109 -0.00990 -0.01093 0.00940 D31 0.90032 0.00266 -0.00020 -0.11781 -0.13168 0.76865 D32 -1.85559 -0.00431 -0.08244 -0.25245 -0.31722 -2.17281 D33 0.96743 0.00475 -0.03885 0.12249 0.08363 1.05106 Item Value Threshold Converged? Maximum Force 0.011924 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.436330 0.001800 NO RMS Displacement 0.082658 0.001200 NO Predicted change in Energy=-6.097838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262429 -0.871304 -0.064980 2 6 0 -2.065059 -1.457666 0.105105 3 6 0 -0.774613 -0.735687 0.069949 4 6 0 -0.876599 0.746534 -0.109440 5 6 0 -2.233345 1.320970 -0.334615 6 6 0 -3.341369 0.559578 -0.304274 7 1 0 0.555110 -2.458659 0.185561 8 1 0 -4.195377 -1.430289 -0.041002 9 1 0 -1.975693 -2.533784 0.265758 10 6 0 0.339459 -1.435766 0.102734 11 6 0 0.026941 1.687692 -0.040448 12 1 0 -2.291954 2.395695 -0.500031 13 1 0 -4.334990 0.990149 -0.452715 14 8 0 1.813849 1.026421 0.628399 15 16 0 2.382138 -0.273891 0.099375 16 1 0 0.525109 2.568431 -0.299275 17 8 0 2.686508 -0.524155 -1.287452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.495160 1.479101 0.000000 4 C 2.882978 2.513357 1.496517 0.000000 5 C 2.436757 2.818242 2.553705 1.490450 0.000000 6 C 1.452900 2.421948 2.899309 2.479517 1.344750 7 H 4.141988 2.806019 2.179486 3.522794 4.725639 8 H 1.087856 2.135498 3.492335 3.969575 3.391932 9 H 2.128124 1.091708 2.171195 3.479837 3.909726 10 C 3.649705 2.404619 1.316185 2.507239 3.796075 11 C 4.167616 3.780334 2.554886 1.306493 2.308661 12 H 3.435749 3.907180 3.526011 2.208059 1.088959 13 H 2.183057 3.384605 3.990987 3.483914 2.130798 14 O 5.463583 4.635780 3.180728 2.803793 4.170604 15 S 5.678473 4.602056 3.190486 3.421146 4.902511 16 H 5.121730 4.804368 3.569706 2.306541 3.027619 17 O 6.083157 5.038655 3.723794 3.962082 5.340163 6 7 8 9 10 6 C 0.000000 7 H 4.953003 0.000000 8 H 2.181333 4.865798 0.000000 9 H 3.429125 2.533188 2.497758 0.000000 10 C 4.206608 1.048655 4.537117 2.567519 0.000000 11 C 3.561988 4.185961 5.248788 4.682432 3.142317 12 H 2.123891 5.669265 4.297892 4.998621 4.686977 13 H 1.093028 6.017870 2.459171 4.301231 5.295665 14 O 5.259667 3.731798 6.526432 5.212216 2.917621 15 S 5.797942 2.849328 6.679870 4.911771 2.350000 16 H 4.357197 5.050505 6.191886 5.710155 4.028606 17 O 6.202936 3.233409 7.052308 5.309161 2.876158 11 12 13 14 15 11 C 0.000000 12 H 2.467744 0.000000 13 H 4.436550 2.480281 0.000000 14 O 2.019326 4.472794 6.243265 0.000000 15 S 3.068275 5.416006 6.857289 1.514473 0.000000 16 H 1.044444 2.829485 5.112248 2.213419 3.418519 17 O 3.677034 5.825002 7.231275 2.614633 1.441722 16 17 16 H 0.000000 17 O 3.900286 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 3.130022 -0.877077 -0.012553 2 6 0 1.928279 -1.452372 -0.189452 3 6 0 0.644269 -0.718751 -0.160164 4 6 0 0.758763 0.762296 0.021369 5 6 0 2.119481 1.324161 0.254166 6 6 0 3.220697 0.552780 0.228709 7 1 0 -0.700408 -2.429465 -0.284515 8 1 0 4.057974 -1.444478 -0.032329 9 1 0 1.829990 -2.527466 -0.351739 10 6 0 -0.475922 -1.408657 -0.199459 11 6 0 -0.135837 1.711685 -0.051254 12 1 0 2.186978 2.398137 0.421056 13 1 0 4.217401 0.974162 0.382743 14 8 0 -1.925188 1.067354 -0.730031 15 16 0 -2.507971 -0.228300 -0.205367 16 1 0 -0.627329 2.596636 0.205961 17 8 0 -2.821760 -0.477242 1.179598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3148809 0.6153228 0.5214976 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 312.9625576362 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010785 -0.001609 -0.001148 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.139213971931 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 1.0043 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 -0.002365253 0.001536049 -0.001155590 2 6 0.002665291 -0.001546330 0.000898852 3 6 -0.006302976 0.007009069 -0.002989177 4 6 -0.013300185 -0.007367522 0.004046043 5 6 0.002025144 -0.000218808 -0.001755582 6 6 -0.002501686 -0.001439243 0.000471241 7 1 0.001572434 -0.001786197 -0.001018685 8 1 0.000165664 -0.000205888 0.000165068 9 1 -0.001073618 -0.000773694 0.000799159 10 6 0.053292452 0.034744319 0.005055785 11 6 0.072377309 -0.026252461 0.016379332 12 1 -0.000079207 0.000131675 -0.000815326 13 1 0.000619579 -0.000076167 -0.000016893 14 8 -0.056122869 0.020946089 -0.025135890 15 16 -0.051301720 -0.033134497 0.000221878 16 1 -0.002201781 0.004832741 0.005266837 17 8 0.002531423 0.003600865 -0.000417052 ------------------------------------------------------------------- Cartesian Forces: Max 0.072377309 RMS 0.019141050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062876431 RMS 0.010531891 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-03 DEPred=-6.10D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 2.4000D+00 1.8933D+00 Trust test= 7.20D-01 RLast= 6.31D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.00996 0.01171 0.01449 0.01702 Eigenvalues --- 0.01789 0.01949 0.02063 0.02078 0.02092 Eigenvalues --- 0.02129 0.02131 0.02151 0.07005 0.14572 Eigenvalues --- 0.15958 0.15999 0.15999 0.16019 0.21640 Eigenvalues --- 0.22040 0.22564 0.23617 0.24209 0.24458 Eigenvalues --- 0.26278 0.29190 0.32388 0.32633 0.33311 Eigenvalues --- 0.34827 0.34949 0.34951 0.35022 0.37893 Eigenvalues --- 0.41120 0.41763 0.44098 0.45813 0.46351 Eigenvalues --- 0.51464 0.73572 0.902361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.59968438D-03 EMin= 6.70065677D-03 Quartic linear search produced a step of -0.08829. Iteration 1 RMS(Cart)= 0.11017956 RMS(Int)= 0.00541160 Iteration 2 RMS(Cart)= 0.00787643 RMS(Int)= 0.00115015 Iteration 3 RMS(Cart)= 0.00003558 RMS(Int)= 0.00115011 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00115011 Iteration 1 RMS(Cart)= 0.00029288 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00004053 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53987 0.00253 0.00090 0.00348 0.00472 2.54459 R2 2.74558 0.00010 -0.00120 0.00391 0.00323 2.74881 R3 2.05575 -0.00003 -0.00004 0.00017 0.00013 2.05588 R4 2.79510 0.00079 -0.00098 0.00248 0.00137 2.79646 R5 2.06303 0.00079 -0.00016 0.00247 0.00230 2.06533 R6 2.82801 -0.01006 -0.00337 -0.00743 -0.01202 2.81599 R7 2.48723 0.00134 0.00136 -0.00366 -0.00151 2.48572 R8 2.81654 -0.00019 -0.00201 0.00156 -0.00078 2.81576 R9 2.46891 0.01021 0.00421 0.01825 0.02095 2.48986 R10 2.54121 0.00267 0.00074 0.00505 0.00597 2.54718 R11 2.05783 0.00026 0.00019 0.00009 0.00028 2.05812 R12 2.06552 -0.00059 0.00002 -0.00164 -0.00161 2.06391 R13 1.98167 0.00199 0.00114 0.00370 0.00483 1.98650 R14 4.44086 -0.05854 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06288 0.00000 0.00000 0.00000 3.81597 R16 1.97371 0.00172 0.00193 -0.00075 0.00118 1.97490 R17 2.86194 0.00140 -0.00108 0.00523 0.00423 2.86617 R18 2.72446 0.00031 0.00036 -0.00244 -0.00209 2.72237 A1 2.09313 -0.00072 0.00006 -0.00084 -0.00065 2.09248 A2 2.13774 0.00007 -0.00084 -0.00041 -0.00131 2.13642 A3 2.05227 0.00066 0.00079 0.00122 0.00194 2.05422 A4 2.16674 -0.00214 -0.00148 -0.00469 -0.00674 2.16000 A5 2.11950 -0.00005 -0.00067 -0.00161 -0.00203 2.11748 A6 1.99679 0.00220 0.00216 0.00608 0.00850 2.00529 A7 2.01180 0.00312 0.00140 0.00593 0.00700 2.01880 A8 2.06947 0.00605 0.00347 0.00251 0.00794 2.07740 A9 2.19875 -0.00902 -0.00465 -0.00872 -0.01490 2.18385 A10 2.05090 0.00089 0.00073 -0.00332 -0.00185 2.04906 A11 2.29165 -0.00821 -0.00361 -0.00924 -0.01695 2.27471 A12 1.93893 0.00732 0.00256 0.01391 0.01973 1.95867 A13 2.12754 -0.00073 -0.00078 -0.00033 -0.00201 2.12552 A14 2.04016 0.00051 0.00166 -0.00225 -0.00015 2.04000 A15 2.11516 0.00023 -0.00087 0.00254 0.00212 2.11728 A16 2.11363 -0.00040 0.00027 -0.00026 -0.00004 2.11359 A17 2.04847 0.00039 0.00075 -0.00017 0.00060 2.04907 A18 2.12107 0.00001 -0.00102 0.00042 -0.00057 2.12050 A19 2.33903 0.00241 -0.00131 -0.00005 -0.00136 2.33767 A20 1.97531 0.00153 0.00083 0.01677 0.01344 1.98875 A21 2.74982 0.00271 -0.01672 0.01960 0.00506 2.75489 A22 1.50691 -0.00447 0.00829 -0.03498 -0.02249 1.48441 A23 2.09153 0.00538 0.00169 0.01162 0.00994 2.10146 A24 2.17035 -0.00717 -0.00174 -0.02303 -0.02477 2.14558 D1 0.00269 -0.00042 -0.00030 -0.00918 -0.00928 -0.00659 D2 -3.11921 -0.00089 -0.00152 0.00515 0.00371 -3.11550 D3 3.13363 0.00009 0.00071 -0.01235 -0.01149 3.12214 D4 0.01174 -0.00038 -0.00051 0.00198 0.00150 0.01324 D5 -0.02215 0.00026 0.00062 -0.00950 -0.00879 -0.03094 D6 3.12487 0.00020 0.00125 -0.00918 -0.00795 3.11692 D7 3.12958 -0.00023 -0.00035 -0.00647 -0.00666 3.12291 D8 -0.00658 -0.00029 0.00029 -0.00615 -0.00583 -0.01241 D9 0.04822 0.00033 -0.00204 0.04141 0.03929 0.08751 D10 -3.01303 -0.00114 -0.00580 0.04525 0.03961 -2.97342 D11 -3.11183 0.00075 -0.00090 0.02792 0.02696 -3.08487 D12 0.11011 -0.00072 -0.00466 0.03176 0.02728 0.13739 D13 -0.07839 0.00003 0.00393 -0.05417 -0.05042 -0.12881 D14 2.99429 0.00026 -0.00055 -0.02626 -0.02695 2.96734 D15 2.97600 0.00248 0.00822 -0.05767 -0.04947 2.92653 D16 -0.23450 0.00271 0.00373 -0.02977 -0.02600 -0.26050 D17 -0.04524 0.00199 0.00511 -0.07672 -0.07161 -0.11685 D18 -3.09703 -0.00038 0.00075 -0.07324 -0.07250 3.11366 D19 0.06515 -0.00039 -0.00394 0.03999 0.03607 0.10122 D20 -3.10383 0.00020 -0.00399 0.03825 0.03435 -3.06948 D21 -3.02097 -0.00002 0.00007 0.01829 0.01801 -3.00296 D22 0.09324 0.00057 0.00002 0.01655 0.01629 0.10953 D23 -0.13723 0.00746 -0.00503 0.16929 0.16413 0.02690 D24 2.45797 0.00419 -0.02341 0.16201 0.13762 2.59559 D25 2.93886 0.00753 -0.00937 0.19535 0.18606 3.12492 D26 -0.74913 0.00426 -0.02775 0.18807 0.15955 -0.58958 D27 -0.01349 0.00027 0.00160 -0.00708 -0.00555 -0.01904 D28 3.12244 0.00033 0.00096 -0.00742 -0.00642 3.11602 D29 -3.12654 -0.00035 0.00161 -0.00518 -0.00371 -3.13025 D30 0.00940 -0.00028 0.00097 -0.00552 -0.00458 0.00481 D31 0.76865 0.00704 0.01163 -0.08325 -0.07146 0.69719 D32 -2.17281 0.00685 0.02801 -0.08999 -0.06493 -2.23773 D33 1.05106 0.00796 -0.00738 -0.01273 -0.02011 1.03095 Item Value Threshold Converged? Maximum Force 0.010721 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.405452 0.001800 NO RMS Displacement 0.112223 0.001200 NO Predicted change in Energy=-2.117078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260622 -0.878796 -0.099075 2 6 0 -2.070291 -1.459378 0.144243 3 6 0 -0.783431 -0.728715 0.143132 4 6 0 -0.879608 0.747714 -0.034266 5 6 0 -2.219353 1.313650 -0.358317 6 6 0 -3.328371 0.547717 -0.375403 7 1 0 0.567122 -2.428956 0.341701 8 1 0 -4.192070 -1.440813 -0.110124 9 1 0 -1.989457 -2.533248 0.330676 10 6 0 0.338772 -1.412428 0.201790 11 6 0 0.039223 1.683481 0.092608 12 1 0 -2.267556 2.383876 -0.554404 13 1 0 -4.311549 0.971941 -0.590442 14 8 0 1.870966 0.975225 0.562467 15 16 0 2.388969 -0.298415 -0.077791 16 1 0 0.534573 2.584963 -0.092139 17 8 0 2.540370 -0.453549 -1.502008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346539 0.000000 3 C 2.493524 1.479824 0.000000 4 C 2.884261 2.514130 1.490155 0.000000 5 C 2.440957 2.822139 2.546483 1.490036 0.000000 6 C 1.454609 2.425124 2.893937 2.480486 1.347912 7 H 4.153180 2.816917 2.180423 3.510785 4.718216 8 H 1.087925 2.137053 3.491424 3.970870 3.397099 9 H 2.130202 1.092927 2.178534 3.482766 3.914868 10 C 3.651153 2.410208 1.315388 2.491262 3.780109 11 C 4.182222 3.785536 2.549118 1.317576 2.332653 12 H 3.440717 3.911217 3.518153 2.207706 1.089108 13 H 2.184289 3.387375 3.984718 3.483938 2.132588 14 O 5.496201 4.651420 3.181993 2.823740 4.206314 15 S 5.679364 4.613257 3.209064 3.432183 4.890202 16 H 5.138208 4.816418 3.573926 2.319211 3.044863 17 O 5.983358 4.998003 3.718852 3.910697 5.204420 6 7 8 9 10 6 C 0.000000 7 H 4.954764 0.000000 8 H 2.184170 4.881648 0.000000 9 H 3.432723 2.558729 2.497844 0.000000 10 C 4.198006 1.051212 4.541655 2.587180 0.000000 11 C 3.584645 4.153657 5.263664 4.685406 3.112283 12 H 2.128109 5.657009 4.304576 5.003880 4.666551 13 H 1.092175 6.019669 2.462998 4.304291 5.285672 14 O 5.300515 3.652013 6.561252 5.221683 2.859824 15 S 5.787269 2.834485 6.679536 4.932742 2.350000 16 H 4.376408 5.032758 6.208731 5.722376 4.012962 17 O 6.059199 3.345924 6.945343 5.310670 2.944387 11 12 13 14 15 11 C 0.000000 12 H 2.496078 0.000000 13 H 4.461173 2.484505 0.000000 14 O 2.019326 4.512102 6.289094 0.000000 15 S 3.078677 5.394911 6.839120 1.516713 0.000000 16 H 1.045070 2.847113 5.131768 2.192193 3.428244 17 O 3.655877 5.662604 7.057746 2.598376 1.440619 16 17 16 H 0.000000 17 O 3.904293 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 3.128344 -0.862776 0.054521 2 6 0 1.943229 -1.440104 -0.219999 3 6 0 0.659012 -0.705604 -0.254283 4 6 0 0.754844 0.770750 -0.076070 5 6 0 2.087107 1.333085 0.283182 6 6 0 3.192952 0.563869 0.330922 7 1 0 -0.690844 -2.402052 -0.487080 8 1 0 4.057461 -1.427555 0.091223 9 1 0 1.864191 -2.513957 -0.407297 10 6 0 -0.463268 -1.386038 -0.342262 11 6 0 -0.157424 1.709096 -0.228647 12 1 0 2.133256 2.403403 0.479258 13 1 0 4.171277 0.985423 0.571792 14 8 0 -1.978020 1.005729 -0.746701 15 16 0 -2.516864 -0.265569 -0.119112 16 1 0 -0.654835 2.612279 -0.058307 17 8 0 -2.706912 -0.418493 1.300704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2715399 0.6162194 0.5283816 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 313.0057866566 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008112 -0.002945 -0.003966 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.137386699122 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0042 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 0.000242422 0.001752169 -0.000930262 2 6 0.000733472 -0.000075968 0.002004192 3 6 -0.005658577 0.004871630 -0.002736077 4 6 -0.003596198 0.005431234 0.000007652 5 6 0.001050499 -0.001251906 0.002065394 6 6 0.000780876 -0.000840367 0.001035193 7 1 0.000396415 -0.001076701 -0.001105406 8 1 0.000317281 0.000068943 0.000078147 9 1 -0.000545099 0.000342323 0.000715944 10 6 0.055755903 0.027283017 -0.005730305 11 6 0.061752886 -0.036639694 0.007837090 12 1 -0.000004425 -0.000395104 -0.000850475 13 1 0.000524580 -0.000106153 -0.000455637 14 8 -0.056580271 0.024225749 -0.015819823 15 16 -0.052855081 -0.028285794 0.010231840 16 1 -0.002601279 0.003649110 0.004781682 17 8 0.000286597 0.001047512 -0.001129148 ------------------------------------------------------------------- Cartesian Forces: Max 0.061752886 RMS 0.018264958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064672673 RMS 0.010184050 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.83D-03 DEPred=-2.12D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 3.1841D+00 1.1382D+00 Trust test= 8.63D-01 RLast= 3.79D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.01040 0.01220 0.01730 0.01755 Eigenvalues --- 0.01887 0.02031 0.02068 0.02087 0.02111 Eigenvalues --- 0.02130 0.02138 0.02187 0.06811 0.14418 Eigenvalues --- 0.15937 0.15985 0.15997 0.16000 0.19789 Eigenvalues --- 0.21989 0.22514 0.23435 0.24405 0.24546 Eigenvalues --- 0.25613 0.28860 0.32338 0.32628 0.34140 Eigenvalues --- 0.34826 0.34949 0.34982 0.35013 0.38816 Eigenvalues --- 0.40881 0.41532 0.44568 0.45830 0.46614 Eigenvalues --- 0.51123 0.73439 0.901721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25654754D-03 EMin= 5.30450858D-03 Quartic linear search produced a step of -0.00816. Iteration 1 RMS(Cart)= 0.09269757 RMS(Int)= 0.01086862 Iteration 2 RMS(Cart)= 0.00790892 RMS(Int)= 0.00132964 Iteration 3 RMS(Cart)= 0.00011153 RMS(Int)= 0.00132555 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00132555 Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54459 -0.00028 -0.00004 0.00433 0.00421 2.54880 R2 2.74881 -0.00155 -0.00003 0.00037 0.00031 2.74912 R3 2.05588 -0.00031 0.00000 -0.00076 -0.00077 2.05511 R4 2.79646 -0.00095 -0.00001 -0.00011 -0.00017 2.79629 R5 2.06533 -0.00025 -0.00002 0.00166 0.00164 2.06697 R6 2.81599 -0.00399 0.00010 -0.02219 -0.02193 2.79406 R7 2.48572 0.00525 0.00001 0.00533 0.00516 2.49089 R8 2.81576 -0.00283 0.00001 -0.00798 -0.00789 2.80787 R9 2.48986 -0.00542 -0.00017 0.00265 0.00279 2.49265 R10 2.54718 -0.00139 -0.00005 0.00349 0.00349 2.55067 R11 2.05812 -0.00023 0.00000 -0.00009 -0.00009 2.05802 R12 2.06391 -0.00042 0.00001 -0.00261 -0.00260 2.06132 R13 1.98650 0.00098 -0.00004 0.00768 0.00764 1.99415 R14 4.44086 -0.05832 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06467 0.00000 0.00000 0.00000 3.81597 R16 1.97490 0.00107 -0.00001 0.00426 0.00425 1.97915 R17 2.86617 -0.00183 -0.00003 -0.01265 -0.01271 2.85347 R18 2.72237 0.00103 0.00002 -0.00138 -0.00136 2.72102 A1 2.09248 0.00011 0.00001 0.00040 0.00016 2.09263 A2 2.13642 -0.00018 0.00001 -0.00356 -0.00343 2.13299 A3 2.05422 0.00007 -0.00002 0.00321 0.00332 2.05754 A4 2.16000 -0.00114 0.00005 -0.01306 -0.01327 2.14673 A5 2.11748 0.00010 0.00002 -0.00331 -0.00318 2.11429 A6 2.00529 0.00103 -0.00007 0.01607 0.01610 2.02139 A7 2.01880 0.00031 -0.00006 0.00928 0.00859 2.02739 A8 2.07740 0.00196 -0.00006 0.01897 0.01856 2.09597 A9 2.18385 -0.00223 0.00012 -0.02529 -0.02489 2.15895 A10 2.04906 0.00109 0.00002 0.00054 -0.00012 2.04894 A11 2.27471 -0.00338 0.00014 -0.03019 -0.02913 2.24557 A12 1.95867 0.00226 -0.00016 0.02870 0.02797 1.98664 A13 2.12552 -0.00049 0.00002 -0.00510 -0.00510 2.12043 A14 2.04000 0.00042 0.00000 0.00380 0.00377 2.04378 A15 2.11728 0.00008 -0.00002 0.00163 0.00159 2.11887 A16 2.11359 0.00004 0.00000 0.00131 0.00120 2.11479 A17 2.04907 0.00016 0.00000 0.00200 0.00205 2.05113 A18 2.12050 -0.00020 0.00000 -0.00333 -0.00326 2.11724 A19 2.33767 0.00046 0.00001 0.00076 0.00078 2.33845 A20 1.98875 0.00323 -0.00011 0.04420 0.03885 2.02759 A21 2.75489 -0.00079 -0.00004 0.01427 0.00726 2.76214 A22 1.48441 -0.00144 0.00018 0.00584 -0.00091 1.48350 A23 2.10146 -0.00153 -0.00008 0.00530 0.00593 2.10739 A24 2.14558 -0.00281 0.00020 -0.03616 -0.03596 2.10962 D1 -0.00659 -0.00040 0.00008 -0.02612 -0.02600 -0.03259 D2 -3.11550 -0.00027 -0.00003 -0.01460 -0.01480 -3.13030 D3 3.12214 -0.00032 0.00009 -0.02079 -0.02052 3.10162 D4 0.01324 -0.00019 -0.00001 -0.00927 -0.00933 0.00391 D5 -0.03094 -0.00025 0.00007 -0.01496 -0.01465 -0.04560 D6 3.11692 -0.00022 0.00006 -0.01293 -0.01266 3.10426 D7 3.12291 -0.00033 0.00005 -0.01999 -0.01985 3.10306 D8 -0.01241 -0.00030 0.00005 -0.01796 -0.01786 -0.03026 D9 0.08751 0.00089 -0.00032 0.06553 0.06532 0.15282 D10 -2.97342 0.00041 -0.00032 0.02887 0.02798 -2.94544 D11 -3.08487 0.00075 -0.00022 0.05438 0.05438 -3.03049 D12 0.13739 0.00028 -0.00022 0.01772 0.01704 0.15443 D13 -0.12881 -0.00084 0.00041 -0.06444 -0.06425 -0.19306 D14 2.96734 -0.00170 0.00022 -0.09255 -0.09208 2.87526 D15 2.92653 -0.00010 0.00040 -0.02278 -0.02306 2.90347 D16 -0.26050 -0.00096 0.00021 -0.05089 -0.05090 -0.31140 D17 -0.11685 0.00122 0.00058 0.06057 0.06103 -0.05582 D18 3.11366 0.00054 0.00059 0.01816 0.01887 3.13252 D19 0.10122 0.00020 -0.00029 0.02844 0.02778 0.12900 D20 -3.06948 0.00049 -0.00028 0.04143 0.04096 -3.02852 D21 -3.00296 0.00104 -0.00015 0.05298 0.05290 -2.95006 D22 0.10953 0.00133 -0.00013 0.06597 0.06607 0.17560 D23 0.02690 -0.00282 -0.00134 -0.05078 -0.05217 -0.02526 D24 2.59559 0.00267 -0.00112 0.27701 0.27595 2.87153 D25 3.12492 -0.00366 -0.00152 -0.07824 -0.07970 3.04522 D26 -0.58958 0.00184 -0.00130 0.24956 0.24841 -0.34117 D27 -0.01904 0.00041 0.00005 0.01282 0.01304 -0.00600 D28 3.11602 0.00037 0.00005 0.01073 0.01099 3.12701 D29 -3.13025 0.00010 0.00003 -0.00077 -0.00073 -3.13098 D30 0.00481 0.00007 0.00004 -0.00286 -0.00278 0.00204 D31 0.69719 -0.00032 0.00058 0.01359 0.01562 0.71280 D32 -2.23773 -0.00167 0.00053 -0.10041 -0.10082 -2.33855 D33 1.03095 0.00129 0.00016 0.10074 0.10091 1.13186 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.374865 0.001800 NO RMS Displacement 0.092112 0.001200 NO Predicted change in Energy=-2.078517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286777 -0.868901 -0.037894 2 6 0 -2.090694 -1.454796 0.174892 3 6 0 -0.806101 -0.729444 0.059571 4 6 0 -0.898116 0.736605 -0.108790 5 6 0 -2.238551 1.308783 -0.397987 6 6 0 -3.353120 0.548487 -0.358787 7 1 0 0.584001 -2.414126 0.170755 8 1 0 -4.221172 -1.422833 0.014687 9 1 0 -2.016477 -2.521076 0.407106 10 6 0 0.331311 -1.395579 0.059947 11 6 0 0.048533 1.643703 0.035873 12 1 0 -2.284882 2.372228 -0.628179 13 1 0 -4.337223 0.974547 -0.558437 14 8 0 1.861421 0.956823 0.600949 15 16 0 2.419767 -0.318995 0.017335 16 1 0 0.527025 2.571833 -0.044754 17 8 0 2.738740 -0.412994 -1.383640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348764 0.000000 3 C 2.486504 1.479735 0.000000 4 C 2.878954 2.510967 1.478551 0.000000 5 C 2.443512 2.826202 2.532911 1.485863 0.000000 6 C 1.454772 2.427277 2.880180 2.474859 1.349759 7 H 4.173030 2.841536 2.186984 3.493125 4.706412 8 H 1.087520 2.136732 3.485041 3.964987 3.400413 9 H 2.131049 1.093794 2.189917 3.482724 3.919861 10 C 3.657530 2.425454 1.318121 2.467017 3.758652 11 C 4.176471 3.767800 2.522456 1.319052 2.351842 12 H 3.443421 3.915194 3.504307 2.206388 1.089060 13 H 2.184651 3.389155 3.969174 3.476529 2.131169 14 O 5.499576 4.649370 3.201915 2.857843 4.234562 15 S 5.733245 4.653937 3.252149 3.484042 4.951977 16 H 5.136514 4.807748 3.561816 2.324476 3.060797 17 O 6.190779 5.180522 3.840429 4.021635 5.358121 6 7 8 9 10 6 C 0.000000 7 H 4.955645 0.000000 8 H 2.186115 4.908840 0.000000 9 H 3.434447 2.613386 2.494155 0.000000 10 C 4.186856 1.055257 4.552789 2.626665 0.000000 11 C 3.595344 4.095228 5.256850 4.663418 3.052504 12 H 2.130665 5.637196 4.308710 5.008821 4.638357 13 H 1.090801 6.019408 2.467665 4.305522 5.272107 14 O 5.317825 3.630450 6.557774 5.212624 2.857922 15 S 5.849805 2.789830 6.732053 4.968032 2.350000 16 H 4.387262 4.990940 6.205341 5.710631 3.973617 17 O 6.251842 3.326195 7.170458 5.501170 2.974077 11 12 13 14 15 11 C 0.000000 12 H 2.533090 0.000000 13 H 4.476140 2.484045 0.000000 14 O 2.019326 4.550380 6.306162 0.000000 15 S 3.078194 5.458305 6.903744 1.509989 0.000000 16 H 1.047321 2.878723 5.145493 2.192214 3.455896 17 O 3.671817 5.793528 7.257788 2.566064 1.439899 16 17 16 H 0.000000 17 O 3.948860 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 3.166270 -0.860038 -0.007747 2 6 0 1.970614 -1.442461 -0.232150 3 6 0 0.688644 -0.707761 -0.152258 4 6 0 0.786639 0.760372 -0.007018 5 6 0 2.125166 1.329533 0.296606 6 6 0 3.235563 0.562180 0.290336 7 1 0 -0.709573 -2.385934 -0.260054 8 1 0 4.098034 -1.420235 -0.034123 9 1 0 1.894017 -2.512077 -0.447646 10 6 0 -0.452652 -1.367148 -0.161905 11 6 0 -0.151670 1.670401 -0.184004 12 1 0 2.173902 2.396444 0.509627 13 1 0 4.218530 0.985810 0.500482 14 8 0 -1.958325 0.984635 -0.770005 15 16 0 -2.534878 -0.277808 -0.175116 16 1 0 -0.625814 2.602546 -0.127682 17 8 0 -2.879487 -0.346147 1.221267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3599297 0.5986667 0.5152657 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 312.3754514597 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007287 0.003957 0.001733 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.136177745663 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 1.0042 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 0.002104043 0.000710463 -0.000056432 2 6 -0.000604350 0.000638617 -0.002523974 3 6 0.000582536 -0.004664008 0.000893789 4 6 0.001193819 0.011864211 0.003608781 5 6 -0.000608368 -0.001138903 -0.000894423 6 6 0.002499698 0.000103268 0.000739764 7 1 -0.001585813 0.000246516 -0.001768936 8 1 -0.000004587 0.000401117 0.000420016 9 1 0.000683154 0.001522333 0.000330039 10 6 0.053548949 0.021991640 0.002624809 11 6 0.055218443 -0.029667713 0.013180036 12 1 0.000159016 -0.000530510 -0.000438806 13 1 -0.000187245 -0.000028205 -0.000249117 14 8 -0.059396236 0.026998249 -0.014457214 15 16 -0.053027878 -0.028272441 -0.001156274 16 1 -0.001869007 0.001085881 0.002168625 17 8 0.001293826 -0.001260515 -0.002420684 ------------------------------------------------------------------- Cartesian Forces: Max 0.059396236 RMS 0.017582807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067534632 RMS 0.010476579 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.21D-03 DEPred=-2.08D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 3.1841D+00 1.3910D+00 Trust test= 5.82D-01 RLast= 4.64D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.01052 0.01190 0.01695 0.01753 Eigenvalues --- 0.01828 0.02061 0.02070 0.02094 0.02129 Eigenvalues --- 0.02130 0.02146 0.02953 0.07045 0.14332 Eigenvalues --- 0.15988 0.15997 0.15999 0.16074 0.19797 Eigenvalues --- 0.21996 0.22454 0.23380 0.24366 0.24927 Eigenvalues --- 0.26663 0.32244 0.32564 0.32916 0.34031 Eigenvalues --- 0.34826 0.34952 0.34977 0.35099 0.39266 Eigenvalues --- 0.40973 0.41435 0.44214 0.45888 0.46437 Eigenvalues --- 0.53985 0.73405 0.902641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20066983D-03 EMin= 4.94095070D-03 Quartic linear search produced a step of -0.20144. Iteration 1 RMS(Cart)= 0.05476463 RMS(Int)= 0.00144178 Iteration 2 RMS(Cart)= 0.00189502 RMS(Int)= 0.00031141 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00031141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031141 Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54880 -0.00183 -0.00085 -0.00261 -0.00338 2.54541 R2 2.74912 -0.00170 -0.00006 -0.00326 -0.00324 2.74588 R3 2.05511 -0.00018 0.00015 -0.00084 -0.00068 2.05443 R4 2.79629 -0.00238 0.00003 -0.00275 -0.00272 2.79358 R5 2.06697 -0.00137 -0.00033 -0.00242 -0.00275 2.06422 R6 2.79406 0.00727 0.00442 0.00392 0.00813 2.80219 R7 2.49089 0.00299 -0.00104 0.01027 0.00938 2.50027 R8 2.80787 -0.00179 0.00159 -0.00429 -0.00277 2.80510 R9 2.49265 -0.00879 -0.00056 -0.01818 -0.01902 2.47363 R10 2.55067 -0.00324 -0.00070 -0.00576 -0.00646 2.54422 R11 2.05802 -0.00043 0.00002 -0.00104 -0.00102 2.05700 R12 2.06132 0.00020 0.00052 -0.00070 -0.00017 2.06114 R13 1.99415 -0.00080 -0.00154 0.00057 -0.00097 1.99318 R14 4.44086 -0.05718 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06753 0.00000 0.00000 0.00000 3.81597 R16 1.97915 -0.00006 -0.00086 0.00190 0.00104 1.98019 R17 2.85347 0.00426 0.00256 0.00613 0.00870 2.86217 R18 2.72102 0.00272 0.00027 0.00167 0.00195 2.72296 A1 2.09263 0.00108 -0.00003 0.00187 0.00191 2.09454 A2 2.13299 -0.00029 0.00069 -0.00042 0.00023 2.13323 A3 2.05754 -0.00079 -0.00067 -0.00142 -0.00213 2.05541 A4 2.14673 0.00129 0.00267 -0.00092 0.00169 2.14842 A5 2.11429 0.00021 0.00064 0.00137 0.00198 2.11628 A6 2.02139 -0.00147 -0.00324 0.00010 -0.00317 2.01822 A7 2.02739 -0.00312 -0.00173 -0.00564 -0.00729 2.02010 A8 2.09597 -0.00354 -0.00374 -0.00166 -0.00507 2.09090 A9 2.15895 0.00666 0.00501 0.00762 0.01236 2.17131 A10 2.04894 0.00047 0.00002 0.00079 0.00100 2.04994 A11 2.24557 0.00159 0.00587 -0.00322 0.00190 2.24747 A12 1.98664 -0.00200 -0.00564 0.00292 -0.00216 1.98448 A13 2.12043 0.00003 0.00103 -0.00179 -0.00093 2.11950 A14 2.04378 -0.00010 -0.00076 0.00088 0.00020 2.04398 A15 2.11887 0.00007 -0.00032 0.00104 0.00080 2.11967 A16 2.11479 0.00027 -0.00024 -0.00013 -0.00038 2.11441 A17 2.05113 -0.00020 -0.00041 0.00041 -0.00001 2.05112 A18 2.11724 -0.00007 0.00066 -0.00024 0.00042 2.11766 A19 2.33845 -0.00259 -0.00016 -0.00239 -0.00255 2.33590 A20 2.02759 -0.00212 -0.00783 0.01401 0.00635 2.03394 A21 2.76214 0.00025 -0.00146 0.00270 0.00286 2.76500 A22 1.48350 0.00174 0.00018 -0.00789 -0.00606 1.47744 A23 2.10739 -0.00861 -0.00119 -0.01249 -0.01431 2.09308 A24 2.10962 0.00343 0.00724 -0.00196 0.00528 2.11490 D1 -0.03259 0.00020 0.00524 0.00193 0.00713 -0.02546 D2 -3.13030 -0.00050 0.00298 -0.01357 -0.01059 -3.14089 D3 3.10162 0.00038 0.00413 0.00575 0.00984 3.11147 D4 0.00391 -0.00032 0.00188 -0.00974 -0.00788 -0.00396 D5 -0.04560 -0.00016 0.00295 -0.01325 -0.01036 -0.05595 D6 3.10426 -0.00034 0.00255 -0.01869 -0.01617 3.08809 D7 3.10306 -0.00034 0.00400 -0.01691 -0.01296 3.09010 D8 -0.03026 -0.00051 0.00360 -0.02235 -0.01877 -0.04904 D9 0.15282 -0.00052 -0.01316 0.02273 0.00954 0.16236 D10 -2.94544 -0.00060 -0.00564 0.01476 0.00925 -2.93619 D11 -3.03049 0.00018 -0.01095 0.03750 0.02645 -3.00404 D12 0.15443 0.00010 -0.00343 0.02952 0.02616 0.18060 D13 -0.19306 0.00022 0.01294 -0.03657 -0.02359 -0.21665 D14 2.87526 0.00104 0.01855 -0.02744 -0.00887 2.86639 D15 2.90347 0.00001 0.00465 -0.02855 -0.02380 2.87967 D16 -0.31140 0.00083 0.01025 -0.01942 -0.00908 -0.32048 D17 -0.05582 0.00122 -0.01229 0.06672 0.05443 -0.00139 D18 3.13252 0.00141 -0.00380 0.05848 0.05468 -3.09599 D19 0.12900 0.00029 -0.00560 0.02808 0.02257 0.15157 D20 -3.02852 0.00050 -0.00825 0.03728 0.02908 -2.99944 D21 -2.95006 -0.00055 -0.01066 0.02053 0.00989 -2.94017 D22 0.17560 -0.00034 -0.01331 0.02973 0.01640 0.19200 D23 -0.02526 0.00241 0.01051 0.05754 0.06795 0.04268 D24 2.87153 0.00071 -0.05559 0.16516 0.10950 2.98104 D25 3.04522 0.00329 0.01606 0.06634 0.08232 3.12753 D26 -0.34117 0.00159 -0.05004 0.17396 0.12387 -0.21730 D27 -0.00600 -0.00028 -0.00263 -0.00253 -0.00518 -0.01118 D28 3.12701 -0.00010 -0.00221 0.00312 0.00086 3.12787 D29 -3.13098 -0.00050 0.00015 -0.01213 -0.01196 3.14025 D30 0.00204 -0.00032 0.00056 -0.00648 -0.00592 -0.00389 D31 0.71280 0.00022 -0.00315 -0.04319 -0.04680 0.66600 D32 -2.33855 0.00076 0.02031 -0.08273 -0.06242 -2.40097 D33 1.13186 0.00079 -0.02033 -0.01994 -0.04027 1.09158 Item Value Threshold Converged? Maximum Force 0.008442 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.233474 0.001800 NO RMS Displacement 0.054745 0.001200 NO Predicted change in Energy=-7.505003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272254 -0.866064 -0.050492 2 6 0 -2.083197 -1.451619 0.189530 3 6 0 -0.795309 -0.732102 0.094653 4 6 0 -0.889821 0.738114 -0.073849 5 6 0 -2.219829 1.304111 -0.411717 6 6 0 -3.331680 0.545152 -0.391536 7 1 0 0.577150 -2.436276 0.185708 8 1 0 -4.209109 -1.415602 -0.003334 9 1 0 -2.014842 -2.511005 0.446880 10 6 0 0.340107 -1.411116 0.112581 11 6 0 0.040620 1.643713 0.092336 12 1 0 -2.258511 2.361399 -0.667686 13 1 0 -4.309890 0.965783 -0.627802 14 8 0 1.880111 0.968299 0.579945 15 16 0 2.407798 -0.305737 -0.046454 16 1 0 0.501150 2.584493 0.062646 17 8 0 2.615191 -0.407275 -1.468761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346975 0.000000 3 C 2.484808 1.478297 0.000000 4 C 2.872268 2.507677 1.482855 0.000000 5 C 2.438798 2.823865 2.536105 1.484396 0.000000 6 C 1.453056 2.425581 2.881135 2.469987 1.346342 7 H 4.164045 2.836725 2.190010 3.506583 4.708556 8 H 1.087158 2.134946 3.482930 3.957415 3.394237 9 H 2.129389 1.092337 2.185365 3.477586 3.915906 10 C 3.656888 2.424864 1.323084 2.483277 3.768371 11 C 4.158667 3.755147 2.518587 1.308987 2.340733 12 H 3.438767 3.912117 3.505976 2.204770 1.088520 13 H 2.183034 3.386743 3.969513 3.472113 2.128265 14 O 5.505380 4.660069 3.206984 2.855338 4.231510 15 S 5.707624 4.640881 3.234438 3.458997 4.913243 16 H 5.114462 4.794283 3.561128 2.315717 3.044360 17 O 6.073219 5.090721 3.765805 3.942436 5.236755 6 7 8 9 10 6 C 0.000000 7 H 4.949856 0.000000 8 H 2.182919 4.897528 0.000000 9 H 3.431778 2.606188 2.493473 0.000000 10 C 4.190840 1.054746 4.550695 2.620553 0.000000 11 C 3.579578 4.116175 5.237247 4.648904 3.069541 12 H 2.127605 5.637990 4.302549 5.004193 4.646881 13 H 1.090709 6.009905 2.463963 4.302353 5.274494 14 O 5.318421 3.666642 6.565196 5.224359 2.872570 15 S 5.812461 2.818575 6.709479 4.966521 2.350000 16 H 4.365293 5.022852 6.179940 5.695784 3.999165 17 O 6.118236 3.317789 7.052323 5.434387 2.946922 11 12 13 14 15 11 C 0.000000 12 H 2.525610 0.000000 13 H 4.461515 2.481429 0.000000 14 O 2.019326 4.541531 6.306724 0.000000 15 S 3.069715 5.410543 6.861636 1.514595 0.000000 16 H 1.047872 2.863370 5.122797 2.186598 3.464193 17 O 3.643075 5.662177 7.109799 2.574829 1.440931 16 17 16 H 0.000000 17 O 3.970523 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 3.149545 -0.846209 0.009161 2 6 0 1.965504 -1.432986 -0.251765 3 6 0 0.677106 -0.710161 -0.197750 4 6 0 0.770388 0.762025 -0.046663 5 6 0 2.092931 1.330327 0.315749 6 6 0 3.203457 0.569352 0.332662 7 1 0 -0.696077 -2.413159 -0.299267 8 1 0 4.086189 -1.397858 -0.007931 9 1 0 1.901327 -2.495614 -0.496519 10 6 0 -0.458869 -1.387499 -0.234119 11 6 0 -0.153982 1.666834 -0.247433 12 1 0 2.127472 2.390887 0.558433 13 1 0 4.176480 0.991515 0.586927 14 8 0 -1.982447 0.987949 -0.770416 15 16 0 -2.527637 -0.276714 -0.140026 16 1 0 -0.613255 2.608677 -0.241485 17 8 0 -2.769606 -0.358841 1.278067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3168326 0.6077614 0.5237658 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 312.8554973223 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000978 -0.002459 -0.001762 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.135458364971 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0042 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 -0.000033959 -0.000060819 0.000213348 2 6 0.000679498 -0.000014299 -0.000384982 3 6 0.005479418 -0.006361560 0.000427917 4 6 -0.004251483 -0.000258835 0.002094854 5 6 0.000378665 0.001131113 -0.000528772 6 6 -0.000882106 -0.000604344 0.000014584 7 1 -0.000779830 0.000897959 0.000572907 8 1 -0.000287559 0.000012480 0.000231011 9 1 0.000457275 0.000422536 -0.000124310 10 6 0.047025653 0.028638940 -0.004470781 11 6 0.066187618 -0.020026333 0.012875605 12 1 0.000178629 0.000053168 -0.000271034 13 1 -0.000494140 0.000024404 -0.000287509 14 8 -0.059954887 0.024254560 -0.013105258 15 16 -0.053640062 -0.028697871 0.003133408 16 1 -0.001525882 0.001007233 0.001458635 17 8 0.001463152 -0.000418332 -0.001849624 ------------------------------------------------------------------- Cartesian Forces: Max 0.066187618 RMS 0.017808968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066977922 RMS 0.010317903 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.19D-04 DEPred=-7.51D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 3.1841D+00 7.3269D-01 Trust test= 9.59D-01 RLast= 2.44D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.01087 0.01226 0.01706 0.01779 Eigenvalues --- 0.01856 0.02048 0.02074 0.02099 0.02126 Eigenvalues --- 0.02133 0.02152 0.03611 0.06922 0.14234 Eigenvalues --- 0.15825 0.15992 0.16000 0.16001 0.19850 Eigenvalues --- 0.21712 0.22021 0.22561 0.23512 0.24354 Eigenvalues --- 0.25048 0.29701 0.32351 0.32733 0.34815 Eigenvalues --- 0.34851 0.34938 0.35001 0.35312 0.38841 Eigenvalues --- 0.40954 0.41921 0.44876 0.45869 0.46706 Eigenvalues --- 0.57327 0.75338 0.897791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.11977699D-04 EMin= 4.49938136D-03 Quartic linear search produced a step of 0.02284. Iteration 1 RMS(Cart)= 0.02893969 RMS(Int)= 0.00062389 Iteration 2 RMS(Cart)= 0.00061979 RMS(Int)= 0.00012986 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00012985 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54541 0.00062 -0.00008 0.00037 0.00031 2.54572 R2 2.74588 0.00045 -0.00007 -0.00122 -0.00128 2.74460 R3 2.05443 0.00025 -0.00002 0.00041 0.00039 2.05482 R4 2.79358 -0.00087 -0.00006 -0.00528 -0.00535 2.78823 R5 2.06422 -0.00041 -0.00006 -0.00259 -0.00265 2.06157 R6 2.80219 0.00340 0.00019 0.01145 0.01163 2.81382 R7 2.50027 -0.00525 0.00021 -0.01208 -0.01189 2.48838 R8 2.80510 0.00078 -0.00006 -0.00138 -0.00145 2.80365 R9 2.47363 0.00468 -0.00043 0.00804 0.00764 2.48127 R10 2.54422 0.00148 -0.00015 0.00112 0.00097 2.54519 R11 2.05700 0.00011 -0.00002 -0.00032 -0.00034 2.05666 R12 2.06114 0.00051 0.00000 0.00113 0.00113 2.06227 R13 1.99318 -0.00101 -0.00002 -0.00252 -0.00254 1.99064 R14 4.44086 -0.05797 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06698 0.00000 0.00000 0.00000 3.81597 R16 1.98019 0.00019 0.00002 0.00169 0.00172 1.98191 R17 2.86217 0.00224 0.00020 0.01526 0.01546 2.87762 R18 2.72296 0.00207 0.00004 0.00301 0.00306 2.72602 A1 2.09454 0.00036 0.00004 0.00169 0.00166 2.09620 A2 2.13323 -0.00008 0.00001 -0.00009 -0.00005 2.13317 A3 2.05541 -0.00028 -0.00005 -0.00162 -0.00164 2.05376 A4 2.14842 0.00063 0.00004 0.00187 0.00182 2.15024 A5 2.11628 0.00018 0.00005 0.00292 0.00300 2.11927 A6 2.01822 -0.00081 -0.00007 -0.00464 -0.00468 2.01353 A7 2.02010 -0.00067 -0.00017 -0.00663 -0.00692 2.01317 A8 2.09090 -0.00089 -0.00012 -0.00942 -0.00950 2.08140 A9 2.17131 0.00157 0.00028 0.01596 0.01634 2.18765 A10 2.04994 0.00013 0.00002 -0.00010 -0.00034 2.04960 A11 2.24747 -0.00083 0.00004 -0.00050 -0.00039 2.24708 A12 1.98448 0.00071 -0.00005 0.00180 0.00167 1.98615 A13 2.11950 -0.00038 -0.00002 -0.00222 -0.00235 2.11715 A14 2.04398 0.00004 0.00000 -0.00013 -0.00007 2.04391 A15 2.11967 0.00034 0.00002 0.00237 0.00244 2.12211 A16 2.11441 -0.00012 -0.00001 -0.00141 -0.00150 2.11291 A17 2.05112 -0.00009 0.00000 -0.00004 0.00000 2.05112 A18 2.11766 0.00021 0.00001 0.00145 0.00150 2.11916 A19 2.33590 -0.00117 -0.00006 -0.01616 -0.01622 2.31968 A20 2.03394 -0.00285 0.00014 -0.00053 -0.00081 2.03313 A21 2.76500 0.00046 0.00007 -0.00507 -0.00562 2.75939 A22 1.47744 0.00242 -0.00014 0.01221 0.01149 1.48893 A23 2.09308 -0.00518 -0.00033 -0.02852 -0.02878 2.06430 A24 2.11490 0.00177 0.00012 0.00580 0.00592 2.12082 D1 -0.02546 0.00011 0.00016 0.01294 0.01307 -0.01239 D2 -3.14089 0.00005 -0.00024 0.00588 0.00559 -3.13530 D3 3.11147 0.00006 0.00022 0.00736 0.00757 3.11903 D4 -0.00396 0.00000 -0.00018 0.00030 0.00008 -0.00388 D5 -0.05595 -0.00024 -0.00024 -0.01908 -0.01933 -0.07528 D6 3.08809 -0.00024 -0.00037 -0.02261 -0.02299 3.06511 D7 3.09010 -0.00020 -0.00030 -0.01375 -0.01407 3.07603 D8 -0.04904 -0.00020 -0.00043 -0.01728 -0.01773 -0.06677 D9 0.16236 0.00003 0.00022 0.01509 0.01528 0.17764 D10 -2.93619 -0.00023 0.00021 0.01669 0.01687 -2.91931 D11 -3.00404 0.00011 0.00060 0.02189 0.02245 -2.98159 D12 0.18060 -0.00015 0.00060 0.02349 0.02404 0.20464 D13 -0.21665 -0.00021 -0.00054 -0.03743 -0.03796 -0.25461 D14 2.86639 0.00004 -0.00020 -0.01012 -0.01033 2.85607 D15 2.87967 -0.00001 -0.00054 -0.03986 -0.04042 2.83924 D16 -0.32048 0.00025 -0.00021 -0.01255 -0.01279 -0.33327 D17 -0.00139 -0.00033 0.00124 -0.04964 -0.04841 -0.04981 D18 -3.09599 -0.00055 0.00125 -0.04722 -0.04596 3.14124 D19 0.15157 0.00018 0.00052 0.03409 0.03461 0.18618 D20 -2.99944 0.00026 0.00066 0.03663 0.03729 -2.96215 D21 -2.94017 0.00002 0.00023 0.01090 0.01111 -2.92906 D22 0.19200 0.00009 0.00037 0.01344 0.01380 0.20580 D23 0.04268 0.00028 0.00155 -0.00526 -0.00365 0.03903 D24 2.98104 0.00070 0.00250 0.09507 0.09753 3.07856 D25 3.12753 0.00051 0.00188 0.02116 0.02310 -3.13255 D26 -0.21730 0.00093 0.00283 0.12149 0.12428 -0.09302 D27 -0.01118 0.00000 -0.00012 -0.00554 -0.00566 -0.01683 D28 3.12787 0.00001 0.00002 -0.00187 -0.00186 3.12601 D29 3.14025 -0.00007 -0.00027 -0.00817 -0.00845 3.13180 D30 -0.00389 -0.00007 -0.00014 -0.00450 -0.00465 -0.00854 D31 0.66600 0.00099 -0.00107 0.01205 0.01131 0.67731 D32 -2.40097 0.00073 -0.00143 -0.02347 -0.02517 -2.42614 D33 1.09158 0.00238 -0.00092 0.04521 0.04429 1.13588 Item Value Threshold Converged? Maximum Force 0.005463 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.105842 0.001800 NO RMS Displacement 0.028918 0.001200 NO Predicted change in Energy=-4.255738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266668 -0.862147 -0.037749 2 6 0 -2.078286 -1.450404 0.199923 3 6 0 -0.789582 -0.739633 0.094769 4 6 0 -0.887473 0.737806 -0.062539 5 6 0 -2.210963 1.300118 -0.427689 6 6 0 -3.324126 0.542295 -0.403330 7 1 0 0.536390 -2.461386 0.193392 8 1 0 -4.205853 -1.406595 0.024471 9 1 0 -2.009635 -2.505082 0.470249 10 6 0 0.329680 -1.433316 0.093374 11 6 0 0.045042 1.646117 0.109024 12 1 0 -2.242778 2.350988 -0.709010 13 1 0 -4.300741 0.957602 -0.657671 14 8 0 1.884593 0.968171 0.592878 15 16 0 2.383762 -0.304611 -0.077714 16 1 0 0.487136 2.597117 0.118656 17 8 0 2.627186 -0.362770 -1.498386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347140 0.000000 3 C 2.483651 1.475469 0.000000 4 C 2.867234 2.505031 1.489011 0.000000 5 C 2.437613 2.824336 2.540447 1.483629 0.000000 6 C 1.452380 2.426289 2.883635 2.468125 1.346857 7 H 4.132099 2.803330 2.175400 3.511085 4.699213 8 H 1.087365 2.135239 3.481477 3.951920 3.392688 9 H 2.130124 1.090934 2.178606 3.472669 3.914892 10 C 3.643781 2.410382 1.316794 2.493901 3.768028 11 C 4.156964 3.755691 2.527568 1.313029 2.344639 12 H 3.438486 3.912007 3.508529 2.203890 1.088339 13 H 2.182910 3.387221 3.971776 3.471727 2.130113 14 O 5.503022 4.659220 3.211841 2.857795 4.233831 15 S 5.678010 4.615170 3.207664 3.433343 4.879461 16 H 5.107055 4.792746 3.572741 2.319357 3.043096 17 O 6.092647 5.119440 3.788730 3.952943 5.226784 6 7 8 9 10 6 C 0.000000 7 H 4.927653 0.000000 8 H 2.181428 4.861069 0.000000 9 H 3.431841 2.561407 2.495749 0.000000 10 C 4.183306 1.053404 4.536135 2.600598 0.000000 11 C 3.582209 4.137646 5.234148 4.645926 3.092600 12 H 2.129349 5.630013 4.302452 5.002642 4.645678 13 H 1.091304 5.984281 2.462468 4.302505 5.265107 14 O 5.320203 3.706629 6.561717 5.219535 2.904204 15 S 5.779556 2.852710 6.681903 4.944115 2.350000 16 H 4.361247 5.059294 6.169499 5.691214 4.033587 17 O 6.118530 3.411411 7.078071 5.474042 2.993043 11 12 13 14 15 11 C 0.000000 12 H 2.529850 0.000000 13 H 4.466284 2.485835 0.000000 14 O 2.019326 4.543378 6.310494 0.000000 15 S 3.051201 5.371742 6.827306 1.522773 0.000000 16 H 1.048781 2.863221 5.120005 2.198008 3.472143 17 O 3.645115 5.630644 7.102560 2.587708 1.442548 16 17 16 H 0.000000 17 O 3.994442 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 3.146976 -0.830747 0.006544 2 6 0 1.967409 -1.425999 -0.256289 3 6 0 0.674498 -0.717351 -0.199651 4 6 0 0.764244 0.762624 -0.062634 5 6 0 2.075221 1.334299 0.331930 6 6 0 3.190432 0.579358 0.351687 7 1 0 -0.643927 -2.444192 -0.309820 8 1 0 4.088872 -1.373421 -0.019913 9 1 0 1.909162 -2.484938 -0.512008 10 6 0 -0.442669 -1.414110 -0.219897 11 6 0 -0.165066 1.665506 -0.275315 12 1 0 2.096337 2.389495 0.597630 13 1 0 4.158252 1.001340 0.627735 14 8 0 -1.988163 0.974902 -0.801680 15 16 0 -2.503549 -0.288734 -0.126076 16 1 0 -0.608969 2.614980 -0.312595 17 8 0 -2.787989 -0.325527 1.287672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972082 0.6098243 0.5260849 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 312.7311422175 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004216 0.000727 -0.001526 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.135285283337 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0042 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 -0.000139054 -0.001140327 0.000045567 2 6 -0.002600184 0.000036001 0.000879831 3 6 -0.001170868 0.002521068 -0.000537999 4 6 0.001885650 0.000548143 0.000337419 5 6 -0.000040357 0.000391736 0.000080611 6 6 -0.000530991 0.000597577 -0.000147881 7 1 0.001789308 0.000190144 -0.000844228 8 1 -0.000220448 -0.000124444 0.000164660 9 1 -0.000220751 -0.000564605 -0.000085329 10 6 0.053606325 0.029250667 -0.003704313 11 6 0.062809988 -0.024322795 0.014441764 12 1 0.000056927 0.000092280 -0.000102057 13 1 -0.000133358 -0.000013309 -0.000199084 14 8 -0.062502876 0.020232513 -0.016633738 15 16 -0.049733700 -0.027592540 0.005095275 16 1 -0.001410122 0.000111033 0.000721958 17 8 -0.001445489 -0.000213143 0.000487543 ------------------------------------------------------------------- Cartesian Forces: Max 0.062809988 RMS 0.017917388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066651567 RMS 0.010427664 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.73D-04 DEPred=-4.26D-04 R= 4.07D-01 Trust test= 4.07D-01 RLast= 2.11D-01 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.01030 0.01251 0.01796 0.01860 Eigenvalues --- 0.01934 0.02065 0.02075 0.02111 0.02126 Eigenvalues --- 0.02139 0.02180 0.03658 0.06795 0.14538 Eigenvalues --- 0.15960 0.15999 0.16000 0.16120 0.19909 Eigenvalues --- 0.21993 0.22269 0.23091 0.24309 0.24991 Eigenvalues --- 0.28477 0.31691 0.32584 0.32817 0.34824 Eigenvalues --- 0.34903 0.34978 0.35022 0.37075 0.39224 Eigenvalues --- 0.40947 0.44489 0.45122 0.46300 0.48563 Eigenvalues --- 0.58312 0.75361 0.898081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76488572D-04 EMin= 3.39218729D-03 Quartic linear search produced a step of -0.36472. Iteration 1 RMS(Cart)= 0.02109228 RMS(Int)= 0.00042664 Iteration 2 RMS(Cart)= 0.00036345 RMS(Int)= 0.00004626 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004625 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 0.00017 -0.00011 0.00000 -0.00012 2.54560 R2 2.74460 0.00132 0.00047 0.00211 0.00257 2.74717 R3 2.05482 0.00026 -0.00014 0.00069 0.00055 2.05537 R4 2.78823 0.00289 0.00195 0.00309 0.00504 2.79328 R5 2.06157 0.00051 0.00097 -0.00070 0.00026 2.06183 R6 2.81382 -0.00271 -0.00424 0.00604 0.00181 2.81564 R7 2.48838 0.00221 0.00433 -0.00273 0.00160 2.48998 R8 2.80365 0.00068 0.00053 0.00072 0.00125 2.80491 R9 2.48127 -0.00203 -0.00279 -0.00108 -0.00385 2.47741 R10 2.54519 0.00111 -0.00035 0.00176 0.00140 2.54659 R11 2.05666 0.00011 0.00012 0.00010 0.00023 2.05689 R12 2.06227 0.00016 -0.00041 0.00109 0.00068 2.06295 R13 1.99064 0.00009 0.00093 -0.00142 -0.00049 1.99015 R14 4.44086 -0.05994 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06665 0.00000 0.00000 0.00000 3.81597 R16 1.98191 -0.00049 -0.00063 -0.00060 -0.00123 1.98068 R17 2.87762 -0.00096 -0.00564 -0.00089 -0.00653 2.87109 R18 2.72602 -0.00072 -0.00111 0.00108 -0.00003 2.72599 A1 2.09620 -0.00038 -0.00061 0.00057 -0.00002 2.09618 A2 2.13317 0.00016 0.00002 -0.00028 -0.00026 2.13291 A3 2.05376 0.00023 0.00060 -0.00031 0.00028 2.05404 A4 2.15024 -0.00050 -0.00066 -0.00026 -0.00090 2.14934 A5 2.11927 -0.00003 -0.00109 0.00063 -0.00047 2.11880 A6 2.01353 0.00053 0.00171 -0.00034 0.00136 2.01490 A7 2.01317 0.00062 0.00253 -0.00401 -0.00146 2.01171 A8 2.08140 0.00421 0.00346 0.00516 0.00860 2.09000 A9 2.18765 -0.00483 -0.00596 -0.00107 -0.00703 2.18062 A10 2.04960 0.00030 0.00013 -0.00042 -0.00024 2.04935 A11 2.24708 -0.00213 0.00014 -0.00485 -0.00468 2.24240 A12 1.98615 0.00183 -0.00061 0.00576 0.00514 1.99129 A13 2.11715 -0.00010 0.00086 -0.00215 -0.00126 2.11589 A14 2.04391 0.00000 0.00003 0.00040 0.00041 2.04432 A15 2.12211 0.00010 -0.00089 0.00178 0.00087 2.12298 A16 2.11291 0.00004 0.00055 -0.00002 0.00055 2.11345 A17 2.05112 -0.00006 0.00000 -0.00024 -0.00026 2.05087 A18 2.11916 0.00002 -0.00055 0.00026 -0.00030 2.11886 A19 2.31968 0.00371 0.00592 0.00722 0.01314 2.33282 A20 2.03313 0.00019 0.00030 0.00044 0.00059 2.03371 A21 2.75939 -0.00113 0.00205 -0.00842 -0.00657 2.75281 A22 1.48893 0.00098 -0.00419 0.01207 0.00767 1.49660 A23 2.06430 0.00303 0.01050 -0.01284 -0.00232 2.06197 A24 2.12082 -0.00044 -0.00216 0.00293 0.00077 2.12159 D1 -0.01239 0.00006 -0.00477 0.00827 0.00351 -0.00887 D2 -3.13530 0.00024 -0.00204 0.00600 0.00397 -3.13133 D3 3.11903 0.00003 -0.00276 0.00547 0.00272 3.12175 D4 -0.00388 0.00021 -0.00003 0.00320 0.00317 -0.00071 D5 -0.07528 -0.00001 0.00705 -0.01449 -0.00743 -0.08271 D6 3.06511 -0.00006 0.00838 -0.01871 -0.01033 3.05478 D7 3.07603 0.00002 0.00513 -0.01181 -0.00667 3.06936 D8 -0.06677 -0.00003 0.00647 -0.01603 -0.00956 -0.07633 D9 0.17764 0.00011 -0.00557 0.01306 0.00749 0.18513 D10 -2.91931 0.00033 -0.00615 0.01114 0.00497 -2.91434 D11 -2.98159 -0.00007 -0.00819 0.01522 0.00704 -2.97455 D12 0.20464 0.00015 -0.00877 0.01329 0.00452 0.20916 D13 -0.25461 -0.00017 0.01384 -0.02860 -0.01476 -0.26937 D14 2.85607 -0.00012 0.00377 -0.00722 -0.00347 2.85259 D15 2.83924 -0.00013 0.01474 -0.02637 -0.01163 2.82762 D16 -0.33327 -0.00008 0.00467 -0.00498 -0.00034 -0.33361 D17 -0.04981 0.00048 0.01766 0.02001 0.03768 -0.01213 D18 3.14124 0.00053 0.01676 0.01794 0.03469 -3.10726 D19 0.18618 0.00008 -0.01262 0.02448 0.01186 0.19804 D20 -2.96215 0.00013 -0.01360 0.02936 0.01577 -2.94638 D21 -2.92906 0.00011 -0.00405 0.00642 0.00234 -2.92671 D22 0.20580 0.00015 -0.00503 0.01130 0.00625 0.21204 D23 0.03903 -0.00110 0.00133 -0.00221 -0.00085 0.03819 D24 3.07856 0.00020 -0.03557 0.11869 0.08310 -3.12152 D25 -3.13255 -0.00108 -0.00843 0.01845 0.01006 -3.12250 D26 -0.09302 0.00023 -0.04533 0.13936 0.09400 0.00098 D27 -0.01683 0.00009 0.00206 -0.00260 -0.00053 -0.01737 D28 3.12601 0.00013 0.00068 0.00179 0.00248 3.12849 D29 3.13180 0.00004 0.00308 -0.00769 -0.00462 3.12719 D30 -0.00854 0.00009 0.00170 -0.00330 -0.00161 -0.01014 D31 0.67731 -0.00060 -0.00413 0.02885 0.02487 0.70218 D32 -2.42614 -0.00098 0.00918 -0.01543 -0.00638 -2.43252 D33 1.13588 -0.00315 -0.01615 -0.04692 -0.06307 1.07281 Item Value Threshold Converged? Maximum Force 0.004309 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.101700 0.001800 NO RMS Displacement 0.021076 0.001200 NO Predicted change in Energy=-2.281970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267330 -0.860199 -0.033575 2 6 0 -2.081096 -1.449841 0.210934 3 6 0 -0.788540 -0.741036 0.102362 4 6 0 -0.885383 0.737270 -0.056517 5 6 0 -2.205223 1.298648 -0.438619 6 6 0 -3.319910 0.541733 -0.414601 7 1 0 0.560869 -2.454278 0.174626 8 1 0 -4.208427 -1.401345 0.033442 9 1 0 -2.016351 -2.502887 0.489044 10 6 0 0.335814 -1.428057 0.101621 11 6 0 0.049976 1.639360 0.116775 12 1 0 -2.232274 2.345574 -0.735193 13 1 0 -4.293932 0.954944 -0.683431 14 8 0 1.885207 0.953095 0.605289 15 16 0 2.389270 -0.301213 -0.088224 16 1 0 0.481647 2.593631 0.156805 17 8 0 2.573369 -0.351130 -1.518088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347076 0.000000 3 C 2.485373 1.478138 0.000000 4 C 2.868119 2.506934 1.489970 0.000000 5 C 2.439826 2.826927 2.541646 1.484293 0.000000 6 C 1.453740 2.427411 2.884542 2.468477 1.347598 7 H 4.152053 2.826693 2.182047 3.511560 4.702318 8 H 1.087655 2.135273 3.483731 3.952769 3.394941 9 H 2.129906 1.091074 2.182008 3.474959 3.917639 10 C 3.650122 2.419479 1.317639 2.490979 3.766119 11 C 4.156311 3.754131 2.523807 1.310989 2.347440 12 H 3.441016 3.914485 3.508993 2.204849 1.088459 13 H 2.184256 3.388145 3.972605 3.472551 2.130908 14 O 5.499529 4.654157 3.204987 2.856700 4.235655 15 S 5.684415 4.625258 3.213759 3.435521 4.877673 16 H 5.100982 4.787510 3.568802 2.315244 3.041511 17 O 6.047867 5.085344 3.752375 3.909446 5.169329 6 7 8 9 10 6 C 0.000000 7 H 4.937988 0.000000 8 H 2.183062 4.886183 0.000000 9 H 3.433009 2.596784 2.495227 0.000000 10 C 4.184600 1.053143 4.544831 2.614964 0.000000 11 C 3.583752 4.125800 5.233242 4.643974 3.080743 12 H 2.130627 5.627433 4.305274 5.005293 4.640650 13 H 1.091665 5.994010 2.464411 4.303332 5.265886 14 O 5.320022 3.680969 6.557649 5.213394 2.885166 15 S 5.780295 2.836870 6.689895 4.958841 2.350000 16 H 4.357594 5.048562 6.162130 5.685497 4.024710 17 O 6.061817 3.367294 7.035833 5.451988 2.964773 11 12 13 14 15 11 C 0.000000 12 H 2.536386 0.000000 13 H 4.469709 2.487361 0.000000 14 O 2.019326 4.548576 6.312096 0.000000 15 S 3.046332 5.364953 6.826228 1.519318 0.000000 16 H 1.048130 2.867501 5.118344 2.205102 3.475512 17 O 3.605875 5.565909 7.040050 2.585207 1.442531 16 17 16 H 0.000000 17 O 3.981479 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 3.146551 -0.825484 0.003385 2 6 0 1.969954 -1.424447 -0.263968 3 6 0 0.672316 -0.718982 -0.206128 4 6 0 0.759328 0.762438 -0.072581 5 6 0 2.065600 1.336279 0.336667 6 6 0 3.183172 0.583583 0.359120 7 1 0 -0.668406 -2.438752 -0.284736 8 1 0 4.091089 -1.363968 -0.026226 9 1 0 1.916974 -2.482802 -0.523813 10 6 0 -0.449166 -1.410431 -0.224748 11 6 0 -0.173807 1.657292 -0.289814 12 1 0 2.080391 2.388711 0.613995 13 1 0 4.147566 1.005744 0.648012 14 8 0 -1.991740 0.954486 -0.817888 15 16 0 -2.511201 -0.288565 -0.115527 16 1 0 -0.607498 2.608876 -0.360345 17 8 0 -2.736334 -0.312269 1.309130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2940347 0.6116834 0.5290982 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 312.9592571916 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002355 -0.001261 -0.000581 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.135048370843 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0042 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 0.000048642 -0.000259091 -0.000104238 2 6 -0.000613411 0.000727177 0.000518561 3 6 -0.000834260 0.000887021 -0.000221937 4 6 0.000048736 -0.001829579 -0.000221828 5 6 -0.000502512 -0.000482126 0.000253775 6 6 0.000212735 0.000417207 -0.000082987 7 1 0.000627270 0.000279792 0.000347040 8 1 -0.000071014 0.000057744 0.000090946 9 1 0.000111247 -0.000288457 -0.000103614 10 6 0.051752624 0.028609774 -0.005448112 11 6 0.062946852 -0.022154004 0.016090692 12 1 0.000078936 -0.000073146 0.000096396 13 1 0.000088240 -0.000120765 -0.000042459 14 8 -0.061833838 0.023164835 -0.015538365 15 16 -0.051643698 -0.029179710 0.004403167 16 1 -0.000548524 0.000111224 0.000016604 17 8 0.000131976 0.000132103 -0.000053642 ------------------------------------------------------------------- Cartesian Forces: Max 0.062946852 RMS 0.017924686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067588936 RMS 0.010378715 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.37D-04 DEPred=-2.28D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.1841D+00 4.7425D-01 Trust test= 1.04D+00 RLast= 1.58D-01 DXMaxT set to 1.89D+00 ITU= 1 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00919 0.01268 0.01809 0.01847 Eigenvalues --- 0.01926 0.02073 0.02075 0.02103 0.02131 Eigenvalues --- 0.02139 0.02210 0.04629 0.06635 0.13893 Eigenvalues --- 0.15963 0.15998 0.16001 0.16106 0.19904 Eigenvalues --- 0.21995 0.22210 0.23369 0.24304 0.25039 Eigenvalues --- 0.28457 0.31699 0.32565 0.32760 0.34825 Eigenvalues --- 0.34943 0.34989 0.35034 0.36308 0.39390 Eigenvalues --- 0.41007 0.44615 0.45070 0.46936 0.48164 Eigenvalues --- 0.57771 0.75221 0.897841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.74588034D-05 EMin= 3.59789357D-03 Quartic linear search produced a step of 0.05507. Iteration 1 RMS(Cart)= 0.01342648 RMS(Int)= 0.00016327 Iteration 2 RMS(Cart)= 0.00016808 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003891 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54560 -0.00010 -0.00001 -0.00051 -0.00051 2.54510 R2 2.74717 0.00011 0.00014 -0.00007 0.00008 2.74725 R3 2.05537 0.00004 0.00003 0.00011 0.00014 2.05551 R4 2.79328 0.00024 0.00028 -0.00004 0.00024 2.79352 R5 2.06183 0.00026 0.00001 0.00024 0.00026 2.06209 R6 2.81564 -0.00181 0.00010 -0.00141 -0.00133 2.81431 R7 2.48998 0.00036 0.00009 0.00039 0.00049 2.49047 R8 2.80491 -0.00002 0.00007 -0.00130 -0.00124 2.80367 R9 2.47741 0.00077 -0.00021 -0.00174 -0.00197 2.47544 R10 2.54659 -0.00029 0.00008 -0.00102 -0.00094 2.54565 R11 2.05689 -0.00010 0.00001 -0.00045 -0.00043 2.05646 R12 2.06295 -0.00011 0.00004 -0.00024 -0.00020 2.06275 R13 1.99015 -0.00011 -0.00003 -0.00039 -0.00041 1.98974 R14 4.44086 -0.05907 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06759 0.00000 0.00000 0.00000 3.81597 R16 1.98068 -0.00012 -0.00007 -0.00059 -0.00066 1.98002 R17 2.87109 0.00082 -0.00036 0.00234 0.00198 2.87308 R18 2.72599 0.00007 0.00000 0.00025 0.00025 2.72624 A1 2.09618 -0.00023 0.00000 -0.00048 -0.00048 2.09570 A2 2.13291 0.00017 -0.00001 0.00047 0.00046 2.13337 A3 2.05404 0.00005 0.00002 0.00002 0.00004 2.05408 A4 2.14934 -0.00015 -0.00005 -0.00035 -0.00041 2.14893 A5 2.11880 0.00016 -0.00003 0.00081 0.00079 2.11959 A6 2.01490 -0.00001 0.00008 -0.00052 -0.00044 2.01445 A7 2.01171 0.00029 -0.00008 -0.00073 -0.00082 2.01089 A8 2.09000 0.00163 0.00047 0.00369 0.00420 2.09420 A9 2.18062 -0.00191 -0.00039 -0.00291 -0.00332 2.17731 A10 2.04935 0.00009 -0.00001 -0.00056 -0.00058 2.04877 A11 2.24240 -0.00113 -0.00026 -0.00195 -0.00227 2.24013 A12 1.99129 0.00103 0.00028 0.00249 0.00283 1.99411 A13 2.11589 0.00004 -0.00007 0.00002 -0.00007 2.11582 A14 2.04432 -0.00011 0.00002 -0.00063 -0.00059 2.04372 A15 2.12298 0.00007 0.00005 0.00061 0.00066 2.12364 A16 2.11345 -0.00007 0.00003 -0.00022 -0.00019 2.11326 A17 2.05087 -0.00003 -0.00001 -0.00009 -0.00010 2.05077 A18 2.11886 0.00010 -0.00002 0.00030 0.00029 2.11915 A19 2.33282 0.00129 0.00072 0.00399 0.00471 2.33753 A20 2.03371 -0.00146 0.00003 -0.00249 -0.00267 2.03104 A21 2.75281 0.00022 -0.00036 -0.00698 -0.00742 2.74540 A22 1.49660 0.00125 0.00042 0.00970 0.01005 1.50665 A23 2.06197 -0.00040 -0.00013 -0.00615 -0.00634 2.05564 A24 2.12159 -0.00024 0.00004 -0.00059 -0.00055 2.12104 D1 -0.00887 -0.00005 0.00019 0.00021 0.00040 -0.00848 D2 -3.13133 0.00012 0.00022 0.00442 0.00464 -3.12669 D3 3.12175 -0.00002 0.00015 0.00145 0.00160 3.12335 D4 -0.00071 0.00015 0.00017 0.00567 0.00584 0.00514 D5 -0.08271 -0.00002 -0.00041 -0.00445 -0.00486 -0.08757 D6 3.05478 0.00002 -0.00057 -0.00419 -0.00475 3.05003 D7 3.06936 -0.00005 -0.00037 -0.00565 -0.00601 3.06335 D8 -0.07633 -0.00001 -0.00053 -0.00538 -0.00590 -0.08224 D9 0.18513 0.00016 0.00041 0.00700 0.00741 0.19254 D10 -2.91434 0.00008 0.00027 0.00572 0.00599 -2.90836 D11 -2.97455 0.00001 0.00039 0.00303 0.00341 -2.97113 D12 0.20916 -0.00007 0.00025 0.00174 0.00199 0.21115 D13 -0.26937 -0.00013 -0.00081 -0.01005 -0.01086 -0.28023 D14 2.85259 -0.00035 -0.00019 -0.01164 -0.01183 2.84076 D15 2.82762 0.00006 -0.00064 -0.00851 -0.00915 2.81846 D16 -0.33361 -0.00017 -0.00002 -0.01010 -0.01012 -0.34373 D17 -0.01213 -0.00021 0.00207 -0.00617 -0.00410 -0.01623 D18 -3.10726 -0.00037 0.00191 -0.00766 -0.00575 -3.11301 D19 0.19804 0.00000 0.00065 0.00661 0.00726 0.20530 D20 -2.94638 -0.00003 0.00087 0.00536 0.00623 -2.94015 D21 -2.92671 0.00022 0.00013 0.00802 0.00814 -2.91857 D22 0.21204 0.00018 0.00034 0.00677 0.00711 0.21916 D23 0.03819 -0.00050 -0.00005 -0.01311 -0.01314 0.02505 D24 -3.12152 0.00017 0.00458 0.02376 0.02830 -3.09322 D25 -3.12250 -0.00073 0.00055 -0.01468 -0.01411 -3.13661 D26 0.00098 -0.00005 0.00518 0.02218 0.02733 0.02831 D27 -0.01737 0.00011 -0.00003 0.00086 0.00083 -0.01654 D28 3.12849 0.00006 0.00014 0.00058 0.00072 3.12921 D29 3.12719 0.00015 -0.00025 0.00216 0.00191 3.12910 D30 -0.01014 0.00010 -0.00009 0.00189 0.00180 -0.00834 D31 0.70218 0.00029 0.00137 0.03277 0.03425 0.73644 D32 -2.43252 0.00003 -0.00035 0.01887 0.01835 -2.41417 D33 1.07281 0.00037 -0.00347 -0.00734 -0.01081 1.06200 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.055723 0.001800 NO RMS Displacement 0.013492 0.001200 NO Predicted change in Energy=-4.464912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269994 -0.856811 -0.024104 2 6 0 -2.084374 -1.448117 0.217870 3 6 0 -0.790503 -0.743633 0.095943 4 6 0 -0.885219 0.734008 -0.063815 5 6 0 -2.203669 1.295834 -0.447506 6 6 0 -3.319811 0.542228 -0.416136 7 1 0 0.566480 -2.453939 0.162429 8 1 0 -4.212741 -1.393732 0.054001 9 1 0 -2.020070 -2.500254 0.500027 10 6 0 0.334728 -1.429653 0.086417 11 6 0 0.052037 1.632212 0.111501 12 1 0 -2.228025 2.340769 -0.750429 13 1 0 -4.293190 0.955478 -0.686800 14 8 0 1.876206 0.936200 0.626913 15 16 0 2.389773 -0.303257 -0.088288 16 1 0 0.477119 2.588579 0.161642 17 8 0 2.588942 -0.321642 -1.517018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346807 0.000000 3 C 2.484974 1.478265 0.000000 4 C 2.866956 2.505792 1.489267 0.000000 5 C 2.439303 2.825991 2.540039 1.483637 0.000000 6 C 1.453781 2.426879 2.883238 2.467418 1.347100 7 H 4.159825 2.835803 2.184255 3.510216 4.701759 8 H 1.087730 2.135358 3.483690 3.951400 3.394355 9 H 2.130242 1.091210 2.181934 3.473652 3.916862 10 C 3.651628 2.422742 1.317900 2.488427 3.762554 11 C 4.153254 3.750200 2.520864 1.309944 2.348158 12 H 3.440605 3.913297 3.506615 2.203690 1.088230 13 H 2.184144 3.387412 3.970954 3.471516 2.130540 14 O 5.488359 4.640957 3.196108 2.853674 4.234276 15 S 5.687135 4.628437 3.215903 3.435417 4.877073 16 H 5.093729 4.781143 3.565785 2.312192 3.037907 17 O 6.069788 5.110642 3.768338 3.911009 5.170029 6 7 8 9 10 6 C 0.000000 7 H 4.941155 0.000000 8 H 2.183185 4.896606 0.000000 9 H 3.432984 2.608899 2.496225 0.000000 10 C 4.182886 1.052923 4.547726 2.619605 0.000000 11 C 3.582712 4.118723 5.229529 4.639166 3.074990 12 H 2.130375 5.624215 4.304963 5.004237 4.635094 13 H 1.091558 5.996807 2.464558 4.303222 5.263491 14 O 5.314298 3.663901 6.544623 5.196756 2.874987 15 S 5.781149 2.830669 6.693472 4.961816 2.350000 16 H 4.351788 5.043310 6.153469 5.678616 4.021458 17 O 6.072197 3.384905 7.062603 5.482500 2.979962 11 12 13 14 15 11 C 0.000000 12 H 2.538436 0.000000 13 H 4.469480 2.487566 0.000000 14 O 2.019326 4.551329 6.307746 0.000000 15 S 3.041541 5.362217 6.826758 1.520368 0.000000 16 H 1.047782 2.865500 5.112995 2.214561 3.476123 17 O 3.592424 5.556911 7.048690 2.585846 1.442663 16 17 16 H 0.000000 17 O 3.968260 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 3.150321 -0.820244 -0.000785 2 6 0 1.974681 -1.423104 -0.262167 3 6 0 0.674902 -0.722141 -0.195140 4 6 0 0.758804 0.759432 -0.069370 5 6 0 2.063232 1.336960 0.338192 6 6 0 3.182938 0.588257 0.357741 7 1 0 -0.672462 -2.440157 -0.258386 8 1 0 4.097159 -1.354328 -0.038312 9 1 0 1.922956 -2.482175 -0.519911 10 6 0 -0.447271 -1.413193 -0.201114 11 6 0 -0.176703 1.648466 -0.293873 12 1 0 2.074454 2.389149 0.615712 13 1 0 4.146336 1.012789 0.646075 14 8 0 -1.982257 0.931083 -0.844338 15 16 0 -2.511181 -0.292860 -0.113777 16 1 0 -0.604125 2.601224 -0.379944 17 8 0 -2.751599 -0.277000 1.308624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3025912 0.6104438 0.5291853 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 312.9793946656 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004618 0.000559 -0.000097 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134999374366 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0042 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 -0.000184876 -0.000265871 -0.000036090 2 6 -0.000000333 0.000215769 0.000200455 3 6 -0.000143482 -0.000002758 -0.000094977 4 6 -0.000594712 -0.002616796 -0.000315984 5 6 -0.000341048 0.000044828 -0.000067807 6 6 -0.000308046 0.000216902 -0.000045415 7 1 0.000241666 0.000190839 0.000116096 8 1 -0.000025438 0.000048813 0.000024041 9 1 0.000081272 -0.000167444 0.000033000 10 6 0.051344553 0.028461041 -0.004975528 11 6 0.063309537 -0.021251117 0.017909715 12 1 0.000029845 0.000074313 -0.000013165 13 1 0.000015911 -0.000084534 -0.000014253 14 8 -0.061493584 0.023853366 -0.016977028 15 16 -0.051680947 -0.028791029 0.004292216 16 1 0.000044564 0.000062633 -0.000186160 17 8 -0.000294883 0.000011045 0.000150882 ------------------------------------------------------------------- Cartesian Forces: Max 0.063309537 RMS 0.017941380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068349013 RMS 0.010428778 Search for a local minimum. Step number 12 out of a maximum of 85 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 8 9 10 11 12 DE= -4.90D-05 DEPred=-4.46D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 3.1841D+00 2.0835D-01 Trust test= 1.10D+00 RLast= 6.94D-02 DXMaxT set to 1.89D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00339 0.00809 0.01270 0.01782 0.01819 Eigenvalues --- 0.01928 0.02066 0.02075 0.02102 0.02130 Eigenvalues --- 0.02140 0.02212 0.04542 0.07082 0.13045 Eigenvalues --- 0.15961 0.15998 0.16002 0.16103 0.19947 Eigenvalues --- 0.21998 0.22062 0.23496 0.24199 0.24703 Eigenvalues --- 0.30209 0.32099 0.32520 0.33194 0.34858 Eigenvalues --- 0.34925 0.34973 0.35066 0.37394 0.40396 Eigenvalues --- 0.41378 0.44585 0.45542 0.47488 0.49390 Eigenvalues --- 0.61269 0.75574 0.899441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.78528775D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10632 -0.10632 Iteration 1 RMS(Cart)= 0.00927932 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00006217 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001599 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 0.00024 -0.00005 -0.00009 -0.00014 2.54496 R2 2.74725 0.00032 0.00001 0.00049 0.00051 2.74776 R3 2.05551 0.00000 0.00002 0.00008 0.00009 2.05560 R4 2.79352 0.00005 0.00003 0.00027 0.00030 2.79381 R5 2.06209 0.00017 0.00003 0.00048 0.00051 2.06260 R6 2.81431 -0.00062 -0.00014 -0.00030 -0.00045 2.81386 R7 2.49047 -0.00013 0.00005 -0.00111 -0.00105 2.48942 R8 2.80367 0.00052 -0.00013 0.00102 0.00088 2.80455 R9 2.47544 0.00252 -0.00021 0.00659 0.00637 2.48181 R10 2.54565 0.00034 -0.00010 0.00010 0.00000 2.54565 R11 2.05646 0.00007 -0.00005 0.00001 -0.00004 2.05642 R12 2.06275 -0.00004 -0.00002 -0.00012 -0.00014 2.06261 R13 1.98974 -0.00012 -0.00004 -0.00087 -0.00091 1.98883 R14 4.44086 -0.05886 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06835 0.00000 0.00000 0.00000 3.81597 R16 1.98002 0.00007 -0.00007 -0.00037 -0.00044 1.97958 R17 2.87308 0.00026 0.00021 0.00170 0.00191 2.87499 R18 2.72624 -0.00019 0.00003 0.00012 0.00014 2.72638 A1 2.09570 -0.00008 -0.00005 -0.00072 -0.00077 2.09493 A2 2.13337 0.00009 0.00005 0.00089 0.00094 2.13430 A3 2.05408 -0.00001 0.00000 -0.00016 -0.00016 2.05393 A4 2.14893 -0.00007 -0.00004 0.00029 0.00024 2.14917 A5 2.11959 0.00010 0.00008 0.00089 0.00097 2.12056 A6 2.01445 -0.00004 -0.00005 -0.00121 -0.00126 2.01320 A7 2.01089 0.00029 -0.00009 0.00003 -0.00007 2.01082 A8 2.09420 0.00072 0.00045 0.00216 0.00263 2.09683 A9 2.17731 -0.00102 -0.00035 -0.00215 -0.00251 2.17479 A10 2.04877 -0.00005 -0.00006 -0.00181 -0.00187 2.04690 A11 2.24013 -0.00069 -0.00024 0.00195 0.00168 2.24181 A12 1.99411 0.00074 0.00030 -0.00012 0.00021 1.99433 A13 2.11582 -0.00007 -0.00001 0.00067 0.00065 2.11647 A14 2.04372 0.00000 -0.00006 -0.00095 -0.00100 2.04272 A15 2.12364 0.00007 0.00007 0.00027 0.00035 2.12399 A16 2.11326 -0.00006 -0.00002 -0.00033 -0.00036 2.11291 A17 2.05077 -0.00004 -0.00001 -0.00045 -0.00046 2.05031 A18 2.11915 0.00010 0.00003 0.00078 0.00082 2.11996 A19 2.33753 0.00053 0.00050 0.00546 0.00596 2.34349 A20 2.03104 -0.00175 -0.00028 -0.00322 -0.00361 2.02743 A21 2.74540 0.00085 -0.00079 -0.00048 -0.00130 2.74410 A22 1.50665 0.00089 0.00107 0.00351 0.00455 1.51120 A23 2.05564 -0.00163 -0.00067 -0.00675 -0.00746 2.04818 A24 2.12104 -0.00026 -0.00006 -0.00036 -0.00041 2.12062 D1 -0.00848 0.00003 0.00004 0.00079 0.00083 -0.00764 D2 -3.12669 0.00011 0.00049 0.00266 0.00316 -3.12354 D3 3.12335 -0.00001 0.00017 0.00177 0.00194 3.12529 D4 0.00514 0.00007 0.00062 0.00364 0.00426 0.00940 D5 -0.08757 -0.00003 -0.00052 -0.00301 -0.00353 -0.09110 D6 3.05003 -0.00003 -0.00051 -0.00358 -0.00409 3.04594 D7 3.06335 0.00000 -0.00064 -0.00395 -0.00459 3.05876 D8 -0.08224 0.00000 -0.00063 -0.00453 -0.00515 -0.08739 D9 0.19254 0.00011 0.00079 0.00476 0.00555 0.19809 D10 -2.90836 0.00020 0.00064 0.00380 0.00444 -2.90392 D11 -2.97113 0.00004 0.00036 0.00302 0.00338 -2.96775 D12 0.21115 0.00013 0.00021 0.00206 0.00227 0.21342 D13 -0.28023 -0.00017 -0.00115 -0.00765 -0.00881 -0.28904 D14 2.84076 -0.00012 -0.00126 -0.00624 -0.00749 2.83327 D15 2.81846 -0.00021 -0.00097 -0.00653 -0.00750 2.81096 D16 -0.34373 -0.00017 -0.00108 -0.00512 -0.00619 -0.34992 D17 -0.01623 -0.00013 -0.00044 0.00974 0.00930 -0.00692 D18 -3.11301 -0.00008 -0.00061 0.00862 0.00801 -3.10500 D19 0.20530 0.00011 0.00077 0.00599 0.00676 0.21207 D20 -2.94015 0.00005 0.00066 0.00472 0.00539 -2.93477 D21 -2.91857 0.00009 0.00087 0.00475 0.00561 -2.91296 D22 0.21916 0.00003 0.00076 0.00348 0.00424 0.22339 D23 0.02505 -0.00077 -0.00140 -0.00953 -0.01093 0.01412 D24 -3.09322 -0.00027 0.00301 0.01340 0.01640 -3.07682 D25 -3.13661 -0.00074 -0.00150 -0.00817 -0.00967 3.13691 D26 0.02831 -0.00023 0.00291 0.01476 0.01766 0.04597 D27 -0.01654 -0.00002 0.00009 -0.00060 -0.00051 -0.01704 D28 3.12921 -0.00001 0.00008 0.00000 0.00008 3.12929 D29 3.12910 0.00004 0.00020 0.00073 0.00094 3.13003 D30 -0.00834 0.00005 0.00019 0.00133 0.00152 -0.00682 D31 0.73644 -0.00078 0.00364 0.01627 0.01993 0.75636 D32 -2.41417 -0.00095 0.00195 0.00740 0.00931 -2.40486 D33 1.06200 -0.00059 -0.00115 -0.01529 -0.01644 1.04555 Item Value Threshold Converged? Maximum Force 0.002946 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.034459 0.001800 NO RMS Displacement 0.009294 0.001200 NO Predicted change in Energy=-2.333351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271624 -0.855365 -0.017524 2 6 0 -2.086157 -1.447536 0.222667 3 6 0 -0.791220 -0.746283 0.091848 4 6 0 -0.883362 0.731295 -0.067772 5 6 0 -2.201666 1.292806 -0.454222 6 6 0 -3.319352 0.541724 -0.417678 7 1 0 0.571544 -2.454732 0.144194 8 1 0 -4.215667 -1.388852 0.068700 9 1 0 -2.021380 -2.499042 0.508088 10 6 0 0.333587 -1.431816 0.075999 11 6 0 0.056232 1.631831 0.108284 12 1 0 -2.223841 2.336280 -0.762233 13 1 0 -4.292311 0.954482 -0.690301 14 8 0 1.872520 0.930547 0.643982 15 16 0 2.388161 -0.302275 -0.083245 16 1 0 0.478517 2.588842 0.164524 17 8 0 2.583703 -0.307638 -1.512661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346733 0.000000 3 C 2.485209 1.478421 0.000000 4 C 2.867718 2.505668 1.489028 0.000000 5 C 2.439293 2.825065 2.538786 1.484104 0.000000 6 C 1.454049 2.426513 2.882713 2.468283 1.347101 7 H 4.165821 2.843233 2.186015 3.508910 4.700302 8 H 1.087779 2.135876 3.484289 3.951950 3.394251 9 H 2.130974 1.091479 2.181447 3.473006 3.916204 10 C 3.652203 2.424235 1.317344 2.486098 3.759283 11 C 4.156512 3.753054 2.524653 1.313316 2.351479 12 H 3.440790 3.912320 3.504861 2.203438 1.088210 13 H 2.184028 3.386786 3.970138 3.472505 2.130960 14 O 5.485370 4.637230 3.195641 2.853276 4.235125 15 S 5.687125 4.628685 3.215006 3.430943 4.873235 16 H 5.095023 4.782602 3.569395 2.314986 3.040714 17 O 6.067973 5.110609 3.762574 3.897130 5.155722 6 7 8 9 10 6 C 0.000000 7 H 4.943028 0.000000 8 H 2.183362 4.905017 0.000000 9 H 3.433370 2.618709 2.498095 0.000000 10 C 4.181213 1.052441 4.549463 2.621362 0.000000 11 C 3.586019 4.119082 5.232133 4.641166 3.076346 12 H 2.130562 5.620461 4.305164 5.003503 4.630509 13 H 1.091486 5.998017 2.464381 4.303497 5.261232 14 O 5.313553 3.660935 6.540382 5.190665 2.876053 15 S 5.779264 2.825757 6.694348 4.961806 2.350000 16 H 4.353558 5.044474 6.153585 5.679268 4.024243 17 O 6.063536 3.376976 7.064076 5.485660 2.975003 11 12 13 14 15 11 C 0.000000 12 H 2.540232 0.000000 13 H 4.472847 2.488596 0.000000 14 O 2.019326 4.553427 6.307617 0.000000 15 S 3.035678 5.356637 6.824710 1.521379 0.000000 16 H 1.047549 2.867997 5.114945 2.218799 3.473714 17 O 3.574509 5.537682 7.039090 2.586502 1.442738 16 17 16 H 0.000000 17 O 3.954030 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 3.152237 -0.815488 -0.007718 2 6 0 1.977105 -1.421187 -0.264398 3 6 0 0.675280 -0.724608 -0.188518 4 6 0 0.755001 0.757280 -0.066622 5 6 0 2.059017 1.337096 0.340711 6 6 0 3.181311 0.592167 0.355491 7 1 0 -0.676294 -2.442169 -0.232061 8 1 0 4.101168 -1.345313 -0.053292 9 1 0 1.925942 -2.480397 -0.522822 10 6 0 -0.445829 -1.416344 -0.185137 11 6 0 -0.184167 1.646956 -0.292982 12 1 0 2.067010 2.388626 0.620749 13 1 0 4.144083 1.018095 0.643581 14 8 0 -1.981068 0.920336 -0.859415 15 16 0 -2.510082 -0.295529 -0.113484 16 1 0 -0.609868 2.599492 -0.386854 17 8 0 -2.745241 -0.263475 1.309600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3037077 0.6108641 0.5299515 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 313.0157735739 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001921 -0.000111 -0.000436 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134984971742 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0042 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 -0.000142982 -0.000109004 0.000026688 2 6 0.000239067 -0.000134855 -0.000114061 3 6 -0.000360605 0.000525825 0.000114200 4 6 0.001750694 0.000731321 0.000139712 5 6 0.000245457 0.000140633 0.000006877 6 6 -0.000194554 0.000067838 -0.000014909 7 1 -0.000053193 -0.000006748 0.000250120 8 1 0.000055468 0.000021374 -0.000021129 9 1 -0.000017569 -0.000013715 0.000090925 10 6 0.052000902 0.028303717 -0.004480109 11 6 0.059792443 -0.024927722 0.018576914 12 1 -0.000017778 0.000070073 -0.000060079 13 1 0.000032712 -0.000013703 0.000009499 14 8 -0.061433833 0.024011059 -0.018135931 15 16 -0.051974328 -0.028818430 0.003964412 16 1 0.000094501 -0.000039775 -0.000392069 17 8 -0.000016400 0.000192110 0.000038939 ------------------------------------------------------------------- Cartesian Forces: Max 0.061433833 RMS 0.017876799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068753061 RMS 0.010460471 Search for a local minimum. Step number 13 out of a maximum of 85 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 9 10 11 12 13 DE= -1.44D-05 DEPred=-2.33D-05 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 3.1841D+00 1.4794D-01 Trust test= 6.17D-01 RLast= 4.93D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00344 0.00747 0.01327 0.01719 0.01825 Eigenvalues --- 0.02040 0.02063 0.02075 0.02110 0.02129 Eigenvalues --- 0.02148 0.02326 0.04529 0.06938 0.12922 Eigenvalues --- 0.15959 0.15998 0.16004 0.16102 0.19897 Eigenvalues --- 0.21810 0.21999 0.23061 0.23572 0.24341 Eigenvalues --- 0.29943 0.32087 0.32667 0.34667 0.34890 Eigenvalues --- 0.34929 0.34995 0.35360 0.37246 0.40613 Eigenvalues --- 0.41618 0.44497 0.45997 0.48102 0.50884 Eigenvalues --- 0.74511 0.75931 0.898641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.66655817D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71647 0.37786 -0.09433 Iteration 1 RMS(Cart)= 0.00219517 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00018 -0.00001 0.00031 0.00030 2.54525 R2 2.74776 0.00024 -0.00014 0.00048 0.00034 2.74810 R3 2.05560 -0.00006 -0.00001 -0.00008 -0.00009 2.05552 R4 2.79381 -0.00009 -0.00006 0.00001 -0.00005 2.79376 R5 2.06260 0.00004 -0.00012 0.00031 0.00019 2.06279 R6 2.81386 -0.00053 0.00000 -0.00076 -0.00076 2.81309 R7 2.48942 0.00041 0.00034 -0.00003 0.00032 2.48974 R8 2.80455 -0.00008 -0.00037 0.00070 0.00034 2.80489 R9 2.48181 -0.00235 -0.00199 -0.00050 -0.00250 2.47931 R10 2.54565 0.00021 -0.00009 0.00063 0.00054 2.54620 R11 2.05642 0.00008 -0.00003 0.00025 0.00022 2.05664 R12 2.06261 -0.00004 0.00002 -0.00008 -0.00006 2.06255 R13 1.98883 0.00001 0.00022 -0.00024 -0.00002 1.98880 R14 4.44086 -0.05888 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06875 0.00000 0.00000 0.00000 3.81597 R16 1.97958 -0.00002 0.00006 -0.00009 -0.00003 1.97955 R17 2.87499 0.00008 -0.00035 0.00087 0.00051 2.87550 R18 2.72638 -0.00004 -0.00002 -0.00008 -0.00009 2.72629 A1 2.09493 0.00001 0.00017 -0.00032 -0.00015 2.09478 A2 2.13430 -0.00001 -0.00022 0.00034 0.00012 2.13442 A3 2.05393 0.00000 0.00005 -0.00002 0.00003 2.05395 A4 2.14917 -0.00014 -0.00011 0.00000 -0.00010 2.14906 A5 2.12056 0.00005 -0.00020 0.00026 0.00006 2.12062 A6 2.01320 0.00008 0.00031 -0.00026 0.00005 2.01325 A7 2.01082 0.00010 -0.00006 0.00058 0.00052 2.01134 A8 2.09683 0.00021 -0.00035 0.00004 -0.00031 2.09652 A9 2.17479 -0.00031 0.00040 -0.00063 -0.00023 2.17456 A10 2.04690 0.00028 0.00048 -0.00063 -0.00015 2.04675 A11 2.24181 -0.00073 -0.00069 0.00177 0.00108 2.24289 A12 1.99433 0.00045 0.00021 -0.00115 -0.00094 1.99339 A13 2.11647 -0.00021 -0.00019 0.00023 0.00004 2.11650 A14 2.04272 0.00013 0.00023 -0.00020 0.00003 2.04275 A15 2.12399 0.00008 -0.00004 -0.00003 -0.00007 2.12392 A16 2.11291 -0.00004 0.00008 -0.00017 -0.00009 2.11282 A17 2.05031 0.00002 0.00012 -0.00018 -0.00006 2.05024 A18 2.11996 0.00002 -0.00020 0.00035 0.00015 2.12011 A19 2.34349 -0.00015 -0.00125 0.00127 0.00002 2.34351 A20 2.02743 -0.00146 0.00077 -0.00138 -0.00063 2.02680 A21 2.74410 0.00075 -0.00033 0.00180 0.00145 2.74555 A22 1.51120 0.00071 -0.00034 -0.00025 -0.00061 1.51060 A23 2.04818 -0.00144 0.00152 -0.00237 -0.00085 2.04733 A24 2.12062 -0.00051 0.00007 -0.00143 -0.00136 2.11926 D1 -0.00764 0.00001 -0.00020 -0.00015 -0.00035 -0.00799 D2 -3.12354 -0.00003 -0.00046 -0.00019 -0.00065 -3.12419 D3 3.12529 0.00001 -0.00040 -0.00016 -0.00056 3.12473 D4 0.00940 -0.00003 -0.00066 -0.00020 -0.00086 0.00854 D5 -0.09110 0.00001 0.00054 -0.00019 0.00036 -0.09074 D6 3.04594 0.00001 0.00071 -0.00031 0.00040 3.04634 D7 3.05876 0.00001 0.00073 -0.00018 0.00055 3.05931 D8 -0.08739 0.00000 0.00090 -0.00030 0.00060 -0.08679 D9 0.19809 0.00000 -0.00087 0.00100 0.00012 0.19821 D10 -2.90392 0.00002 -0.00069 0.00131 0.00061 -2.90331 D11 -2.96775 0.00003 -0.00064 0.00105 0.00041 -2.96735 D12 0.21342 0.00006 -0.00046 0.00135 0.00090 0.21432 D13 -0.28904 -0.00006 0.00147 -0.00125 0.00022 -0.28882 D14 2.83327 0.00000 0.00101 -0.00154 -0.00053 2.83274 D15 2.81096 -0.00007 0.00126 -0.00156 -0.00029 2.81067 D16 -0.34992 -0.00001 0.00080 -0.00185 -0.00105 -0.35096 D17 -0.00692 -0.00018 -0.00302 -0.00623 -0.00926 -0.01618 D18 -3.10500 -0.00017 -0.00281 -0.00592 -0.00874 -3.11374 D19 0.21207 0.00003 -0.00123 0.00091 -0.00033 0.21174 D20 -2.93477 0.00004 -0.00094 0.00056 -0.00038 -2.93515 D21 -2.91296 -0.00002 -0.00082 0.00112 0.00030 -2.91266 D22 0.22339 0.00000 -0.00053 0.00077 0.00024 0.22364 D23 0.01412 -0.00004 0.00186 -0.00127 0.00059 0.01471 D24 -3.07682 -0.00023 -0.00198 -0.01103 -0.01302 -3.08984 D25 3.13691 0.00002 0.00141 -0.00155 -0.00013 3.13678 D26 0.04597 -0.00017 -0.00243 -0.01131 -0.01375 0.03222 D27 -0.01704 0.00000 0.00022 -0.00021 0.00001 -0.01703 D28 3.12929 0.00001 0.00005 -0.00008 -0.00004 3.12925 D29 3.13003 -0.00001 -0.00009 0.00015 0.00007 3.13010 D30 -0.00682 -0.00001 -0.00026 0.00028 0.00002 -0.00680 D31 0.75636 -0.00036 -0.00242 0.00391 0.00152 0.75788 D32 -2.40486 -0.00025 -0.00091 0.00778 0.00684 -2.39802 D33 1.04555 0.00012 0.00364 -0.00352 0.00012 1.04567 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.010742 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-7.928408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271756 -0.855447 -0.018130 2 6 0 -2.086274 -1.447862 0.222269 3 6 0 -0.791329 -0.746604 0.091891 4 6 0 -0.882618 0.730670 -0.067275 5 6 0 -2.200850 1.292890 -0.453626 6 6 0 -3.319053 0.542036 -0.417619 7 1 0 0.571428 -2.455077 0.149878 8 1 0 -4.215870 -1.388858 0.067208 9 1 0 -2.021633 -2.499455 0.507785 10 6 0 0.333366 -1.432628 0.075500 11 6 0 0.055416 1.630813 0.109259 12 1 0 -2.222687 2.336660 -0.761072 13 1 0 -4.291874 0.955149 -0.690073 14 8 0 1.871561 0.929239 0.645065 15 16 0 2.387336 -0.302168 -0.085030 16 1 0 0.479664 2.587193 0.161028 17 8 0 2.582857 -0.302284 -1.514408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.485251 1.478393 0.000000 4 C 2.868129 2.505719 1.488626 0.000000 5 C 2.439642 2.825188 2.538479 1.484282 0.000000 6 C 1.454231 2.426704 2.882634 2.468712 1.347389 7 H 4.166186 2.843080 2.186172 3.508617 4.700745 8 H 1.087732 2.136049 3.484334 3.952348 3.394606 9 H 2.131234 1.091580 2.181537 3.473004 3.916416 10 C 3.652234 2.424136 1.317511 2.485731 3.759079 11 C 4.155453 3.752046 2.523765 1.311994 2.349844 12 H 3.441229 3.912566 3.504689 2.203711 1.088326 13 H 2.184126 3.386960 3.970044 3.472938 2.131281 14 O 5.484400 4.636143 3.194594 2.851729 4.233662 15 S 5.686468 4.628200 3.214457 3.429237 4.871501 16 H 5.094803 4.782202 3.568530 2.314003 3.039436 17 O 6.068059 5.111671 3.763343 3.894959 5.153027 6 7 8 9 10 6 C 0.000000 7 H 4.943742 0.000000 8 H 2.183504 4.905291 0.000000 9 H 3.433707 2.618020 2.498442 0.000000 10 C 4.181223 1.052430 4.549454 2.621261 0.000000 11 C 3.584700 4.118545 5.231067 4.640266 3.076209 12 H 2.130880 5.621179 4.305613 5.003841 4.630420 13 H 1.091455 5.998905 2.464471 4.303853 5.261219 14 O 5.312409 3.659119 6.539442 5.189581 2.875563 15 S 5.778076 2.826255 6.693758 4.961704 2.350000 16 H 4.352901 5.043118 6.153521 5.678971 4.023391 17 O 6.062043 3.383816 7.064336 5.488001 2.977531 11 12 13 14 15 11 C 0.000000 12 H 2.538790 0.000000 13 H 4.471508 2.489005 0.000000 14 O 2.019326 4.552024 6.306441 0.000000 15 S 3.035130 5.354695 6.823398 1.521652 0.000000 16 H 1.047535 2.866311 5.114246 2.218216 3.471047 17 O 3.572270 5.533968 7.037229 2.585713 1.442689 16 17 16 H 0.000000 17 O 3.947098 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 3.152391 -0.814631 -0.006277 2 6 0 1.977525 -1.421139 -0.263090 3 6 0 0.675439 -0.724988 -0.188327 4 6 0 0.753767 0.756673 -0.067697 5 6 0 2.057411 1.337883 0.339490 6 6 0 3.180467 0.593607 0.355477 7 1 0 -0.675348 -2.443234 -0.236864 8 1 0 4.101566 -1.344041 -0.050460 9 1 0 1.926936 -2.480598 -0.521030 10 6 0 -0.445326 -1.417597 -0.184259 11 6 0 -0.184092 1.645492 -0.295181 12 1 0 2.064644 2.389847 0.618369 13 1 0 4.142888 1.020386 0.643367 14 8 0 -1.980459 0.917629 -0.861714 15 16 0 -2.509429 -0.296520 -0.112412 16 1 0 -0.612194 2.597305 -0.385243 17 8 0 -2.744930 -0.258523 1.310419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3038463 0.6110413 0.5301800 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 313.0368697557 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000685 0.000024 -0.000093 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134975368315 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0042 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 0.000061314 -0.000040175 -0.000001544 2 6 0.000046829 -0.000050723 -0.000051244 3 6 -0.000156482 0.000071284 0.000109822 4 6 0.000345141 -0.000133058 -0.000229033 5 6 -0.000218862 -0.000033725 -0.000023014 6 6 0.000143760 0.000119756 0.000022762 7 1 -0.000061469 -0.000013957 -0.000007317 8 1 0.000055625 0.000021217 -0.000009923 9 1 -0.000029434 0.000041276 0.000054494 10 6 0.051862137 0.028478222 -0.004175402 11 6 0.061200351 -0.023816902 0.018643895 12 1 -0.000031042 -0.000005424 -0.000048017 13 1 0.000052255 -0.000003048 0.000006328 14 8 -0.061321083 0.023911116 -0.018149284 15 16 -0.051921852 -0.028717822 0.004157234 16 1 0.000049609 0.000045214 -0.000251950 17 8 -0.000076794 0.000126751 -0.000047809 ------------------------------------------------------------------- Cartesian Forces: Max 0.061321083 RMS 0.017920399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068660831 RMS 0.010447330 Search for a local minimum. Step number 14 out of a maximum of 85 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 8 9 10 11 12 13 14 DE= -9.60D-06 DEPred=-7.93D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 3.1841D+00 7.2975D-02 Trust test= 1.21D+00 RLast= 2.43D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00371 0.00709 0.01313 0.01600 0.01823 Eigenvalues --- 0.01907 0.02065 0.02076 0.02104 0.02127 Eigenvalues --- 0.02140 0.02201 0.05091 0.06945 0.13181 Eigenvalues --- 0.15978 0.15996 0.16003 0.16101 0.18270 Eigenvalues --- 0.21032 0.21998 0.22266 0.23594 0.24314 Eigenvalues --- 0.29841 0.32103 0.32634 0.34524 0.34867 Eigenvalues --- 0.34909 0.34982 0.35099 0.36631 0.40966 Eigenvalues --- 0.41159 0.44530 0.46014 0.50478 0.52717 Eigenvalues --- 0.75665 0.77687 0.899611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.60847804D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49007 -0.40153 -0.11238 0.02384 Iteration 1 RMS(Cart)= 0.00525310 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54525 -0.00002 0.00015 -0.00022 -0.00007 2.54518 R2 2.74810 0.00012 0.00021 -0.00011 0.00011 2.74820 R3 2.05552 -0.00006 -0.00004 -0.00021 -0.00024 2.05527 R4 2.79376 -0.00013 -0.00001 -0.00043 -0.00044 2.79332 R5 2.06279 -0.00003 0.00013 -0.00005 0.00008 2.06287 R6 2.81309 -0.00031 -0.00038 -0.00081 -0.00119 2.81190 R7 2.48974 0.00023 0.00005 0.00040 0.00045 2.49018 R8 2.80489 0.00000 0.00027 0.00011 0.00038 2.80527 R9 2.47931 -0.00051 -0.00061 0.00033 -0.00028 2.47903 R10 2.54620 -0.00019 0.00029 -0.00058 -0.00029 2.54591 R11 2.05664 0.00001 0.00011 0.00002 0.00013 2.05677 R12 2.06255 -0.00005 -0.00004 -0.00021 -0.00024 2.06231 R13 1.98880 0.00000 -0.00008 -0.00001 -0.00009 1.98871 R14 4.44086 -0.05885 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06866 0.00000 0.00000 0.00000 3.81597 R16 1.97955 0.00005 -0.00004 0.00036 0.00033 1.97988 R17 2.87550 -0.00001 0.00037 0.00100 0.00137 2.87687 R18 2.72629 0.00004 -0.00004 0.00024 0.00020 2.72648 A1 2.09478 0.00008 -0.00013 0.00002 -0.00011 2.09467 A2 2.13442 -0.00005 0.00013 -0.00004 0.00009 2.13452 A3 2.05395 -0.00003 0.00000 0.00002 0.00002 2.05397 A4 2.14906 -0.00015 -0.00002 -0.00045 -0.00047 2.14860 A5 2.12062 0.00005 0.00010 0.00007 0.00017 2.12078 A6 2.01325 0.00010 -0.00007 0.00038 0.00031 2.01356 A7 2.01134 0.00002 0.00027 0.00033 0.00060 2.01194 A8 2.09652 0.00036 -0.00002 0.00036 0.00033 2.09685 A9 2.17456 -0.00037 -0.00026 -0.00074 -0.00099 2.17357 A10 2.04675 0.00023 -0.00023 -0.00031 -0.00054 2.04621 A11 2.24289 -0.00095 0.00073 0.00050 0.00123 2.24412 A12 1.99339 0.00072 -0.00051 -0.00024 -0.00075 1.99264 A13 2.11650 -0.00022 0.00008 -0.00017 -0.00009 2.11641 A14 2.04275 0.00015 -0.00006 0.00039 0.00033 2.04308 A15 2.12392 0.00007 -0.00002 -0.00022 -0.00024 2.12368 A16 2.11282 0.00003 -0.00007 0.00008 0.00001 2.11283 A17 2.05024 0.00000 -0.00007 0.00007 0.00001 2.05025 A18 2.12011 -0.00004 0.00014 -0.00016 -0.00002 2.12009 A19 2.34351 -0.00012 0.00043 0.00002 0.00045 2.34396 A20 2.02680 -0.00154 -0.00056 -0.00041 -0.00098 2.02582 A21 2.74555 0.00075 0.00077 -0.00125 -0.00050 2.74505 A22 1.51060 0.00080 -0.00013 0.00180 0.00165 1.51224 A23 2.04733 -0.00149 -0.00093 -0.00366 -0.00459 2.04274 A24 2.11926 -0.00040 -0.00069 -0.00266 -0.00335 2.11592 D1 -0.00799 0.00001 -0.00011 -0.00026 -0.00037 -0.00836 D2 -3.12419 -0.00002 -0.00015 -0.00064 -0.00078 -3.12497 D3 3.12473 0.00001 -0.00014 -0.00019 -0.00033 3.12440 D4 0.00854 -0.00002 -0.00018 -0.00057 -0.00075 0.00779 D5 -0.09074 0.00000 -0.00002 -0.00092 -0.00094 -0.09169 D6 3.04634 -0.00001 -0.00005 -0.00106 -0.00111 3.04522 D7 3.05931 0.00001 0.00001 -0.00098 -0.00097 3.05834 D8 -0.08679 0.00000 -0.00002 -0.00112 -0.00115 -0.08794 D9 0.19821 -0.00001 0.00038 0.00176 0.00214 0.20035 D10 -2.90331 0.00005 0.00055 0.00315 0.00370 -2.89960 D11 -2.96735 0.00001 0.00042 0.00211 0.00253 -2.96482 D12 0.21432 0.00007 0.00059 0.00350 0.00410 0.21842 D13 -0.28882 -0.00005 -0.00041 -0.00205 -0.00246 -0.29127 D14 2.83274 0.00002 -0.00064 -0.00537 -0.00602 2.82672 D15 2.81067 -0.00010 -0.00059 -0.00348 -0.00407 2.80660 D16 -0.35096 -0.00002 -0.00082 -0.00681 -0.00763 -0.35859 D17 -0.01618 -0.00002 -0.00361 0.00156 -0.00205 -0.01824 D18 -3.11374 0.00004 -0.00344 0.00306 -0.00038 -3.11412 D19 0.21174 0.00003 0.00027 0.00094 0.00121 0.21295 D20 -2.93515 0.00005 0.00014 0.00168 0.00182 -2.93333 D21 -2.91266 -0.00002 0.00045 0.00379 0.00424 -2.90843 D22 0.22364 0.00000 0.00032 0.00452 0.00485 0.22848 D23 0.01471 -0.00013 -0.00036 0.00496 0.00460 0.01931 D24 -3.08984 -0.00021 -0.00560 -0.00580 -0.01141 -3.10125 D25 3.13678 -0.00006 -0.00059 0.00172 0.00113 3.13791 D26 0.03222 -0.00014 -0.00582 -0.00905 -0.01487 0.01735 D27 -0.01703 0.00000 -0.00006 0.00054 0.00047 -0.01656 D28 3.12925 0.00001 -0.00003 0.00068 0.00065 3.12990 D29 3.13010 -0.00002 0.00007 -0.00024 -0.00017 3.12994 D30 -0.00680 -0.00001 0.00010 -0.00009 0.00001 -0.00679 D31 0.75788 -0.00051 0.00169 0.00183 0.00352 0.76140 D32 -2.39802 -0.00045 0.00374 0.00595 0.00969 -2.38833 D33 1.04567 -0.00009 -0.00114 -0.00301 -0.00415 1.04152 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.027814 0.001800 NO RMS Displacement 0.005256 0.001200 NO Predicted change in Energy=-4.510553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271517 -0.854852 -0.017163 2 6 0 -2.086825 -1.447994 0.225123 3 6 0 -0.791563 -0.748112 0.093131 4 6 0 -0.880733 0.728547 -0.067059 5 6 0 -2.198123 1.291478 -0.456014 6 6 0 -3.316946 0.541827 -0.419875 7 1 0 0.570835 -2.457421 0.149324 8 1 0 -4.216191 -1.386879 0.068954 9 1 0 -2.023328 -2.498842 0.513795 10 6 0 0.332821 -1.435043 0.074483 11 6 0 0.055989 1.629031 0.113541 12 1 0 -2.218800 2.334580 -0.766041 13 1 0 -4.288855 0.955148 -0.694737 14 8 0 1.871068 0.925976 0.651015 15 16 0 2.384766 -0.301321 -0.088909 16 1 0 0.480364 2.585711 0.162157 17 8 0 2.574727 -0.287566 -1.519075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.484699 1.478161 0.000000 4 C 2.868010 2.505466 1.487996 0.000000 5 C 2.439568 2.825074 2.537695 1.484485 0.000000 6 C 1.454287 2.426645 2.881783 2.468699 1.347236 7 H 4.166487 2.843914 2.186555 3.507743 4.699767 8 H 1.087603 2.135960 3.483775 3.952063 3.394375 9 H 2.131337 1.091625 2.181572 3.472600 3.916326 10 C 3.651886 2.424365 1.317749 2.484727 3.757795 11 C 4.154401 3.751291 2.523800 1.311845 2.349331 12 H 3.441149 3.912505 3.504022 2.204165 1.088396 13 H 2.184075 3.386764 3.968990 3.472841 2.131025 14 O 5.483063 4.634872 3.194277 2.850792 4.232898 15 S 5.683755 4.626943 3.212760 3.424118 4.865660 16 H 5.093744 4.781757 3.568884 2.313911 3.038333 17 O 6.062682 5.110664 3.760747 3.883431 5.138441 6 7 8 9 10 6 C 0.000000 7 H 4.943108 0.000000 8 H 2.183461 4.905929 0.000000 9 H 3.433781 2.619969 2.498599 0.000000 10 C 4.180096 1.052382 4.549271 2.622232 0.000000 11 C 3.583746 4.118912 5.229648 4.639299 3.076802 12 H 2.130662 5.619896 4.305351 5.003814 4.628964 13 H 1.091326 5.997888 2.464466 4.303860 5.259715 14 O 5.311295 3.659190 6.537799 5.187921 2.876282 15 S 5.773210 2.827696 6.691486 4.962221 2.350000 16 H 4.351527 5.043959 6.152055 5.678450 4.024415 17 O 6.050449 3.392257 7.060233 5.492213 2.980314 11 12 13 14 15 11 C 0.000000 12 H 2.538923 0.000000 13 H 4.470470 2.488583 0.000000 14 O 2.019326 4.551838 6.305280 0.000000 15 S 3.031575 5.347831 6.817841 1.522376 0.000000 16 H 1.047709 2.865328 5.112578 2.219856 3.467669 17 O 3.561295 5.515488 7.023719 2.584010 1.442792 16 17 16 H 0.000000 17 O 3.933016 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 3.152494 -0.810403 -0.005342 2 6 0 1.979349 -1.419783 -0.263024 3 6 0 0.675958 -0.726569 -0.188276 4 6 0 0.750123 0.754833 -0.069613 5 6 0 2.051978 1.339393 0.339235 6 6 0 3.176646 0.597868 0.356791 7 1 0 -0.672190 -2.447506 -0.231826 8 1 0 4.102963 -1.337258 -0.049076 9 1 0 1.931467 -2.479162 -0.521998 10 6 0 -0.443620 -1.421515 -0.180762 11 6 0 -0.187461 1.642163 -0.303103 12 1 0 2.056508 2.391322 0.618576 13 1 0 4.137451 1.026790 0.646398 14 8 0 -1.981605 0.909228 -0.870139 15 16 0 -2.507327 -0.299717 -0.108760 16 1 0 -0.617044 2.593608 -0.392019 17 8 0 -2.737736 -0.245259 1.314474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3025761 0.6118022 0.5311753 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 313.0984811566 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001873 -0.000121 -0.000452 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134969041476 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0042 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 0.000040807 -0.000014376 -0.000012794 2 6 -0.000022888 -0.000124138 0.000048930 3 6 0.000346286 -0.000372971 0.000028953 4 6 -0.000114934 0.000179805 -0.000092437 5 6 -0.000096342 0.000086244 -0.000114980 6 6 0.000049230 -0.000001471 0.000026888 7 1 -0.000051619 0.000000228 -0.000025181 8 1 -0.000001975 -0.000007984 -0.000003052 9 1 -0.000021475 0.000063415 0.000017842 10 6 0.051657987 0.028761624 -0.004248849 11 6 0.061550312 -0.023731378 0.018517332 12 1 0.000010644 -0.000029785 -0.000025310 13 1 -0.000019614 0.000018682 0.000003515 14 8 -0.061410424 0.023843516 -0.018276196 15 16 -0.051792928 -0.028660627 0.004404983 16 1 0.000014540 -0.000034489 -0.000125703 17 8 -0.000137607 0.000023705 -0.000123941 ------------------------------------------------------------------- Cartesian Forces: Max 0.061550312 RMS 0.017935553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068679061 RMS 0.010454253 Search for a local minimum. Step number 15 out of a maximum of 85 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 8 9 10 11 12 13 14 15 DE= -6.33D-06 DEPred=-4.51D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 3.1841D+00 8.2592D-02 Trust test= 1.40D+00 RLast= 2.75D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00361 0.00500 0.01129 0.01625 0.01830 Eigenvalues --- 0.01892 0.02070 0.02079 0.02103 0.02129 Eigenvalues --- 0.02138 0.02184 0.05136 0.07219 0.13623 Eigenvalues --- 0.15982 0.15987 0.16007 0.16070 0.16917 Eigenvalues --- 0.21192 0.22005 0.22211 0.23659 0.24372 Eigenvalues --- 0.30098 0.32106 0.32647 0.34758 0.34894 Eigenvalues --- 0.34981 0.35043 0.35871 0.36840 0.40629 Eigenvalues --- 0.42468 0.44571 0.46293 0.52180 0.53359 Eigenvalues --- 0.75442 0.80226 0.903271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.60375753D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48318 -0.30395 -0.05055 -0.20683 0.07815 Iteration 1 RMS(Cart)= 0.00645723 RMS(Int)= 0.00002605 Iteration 2 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00008 0.00004 -0.00007 -0.00003 2.54515 R2 2.74820 0.00018 0.00017 0.00015 0.00033 2.74853 R3 2.05527 0.00001 -0.00013 0.00003 -0.00010 2.05517 R4 2.79332 0.00000 -0.00020 0.00014 -0.00006 2.79326 R5 2.06287 -0.00006 0.00012 -0.00020 -0.00008 2.06279 R6 2.81190 -0.00004 -0.00067 0.00054 -0.00012 2.81178 R7 2.49018 -0.00004 0.00010 -0.00038 -0.00028 2.48990 R8 2.80527 -0.00001 0.00046 0.00008 0.00053 2.80580 R9 2.47903 -0.00029 0.00039 -0.00051 -0.00012 2.47891 R10 2.54591 0.00003 0.00003 -0.00016 -0.00013 2.54578 R11 2.05677 -0.00002 0.00013 -0.00015 -0.00001 2.05676 R12 2.06231 0.00002 -0.00013 0.00007 -0.00006 2.06224 R13 1.98871 -0.00001 -0.00013 -0.00010 -0.00024 1.98848 R14 4.44086 -0.05892 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06868 0.00000 0.00000 0.00000 3.81597 R16 1.97988 -0.00003 0.00015 -0.00019 -0.00005 1.97984 R17 2.87687 -0.00008 0.00084 0.00042 0.00127 2.87814 R18 2.72648 0.00010 0.00008 0.00034 0.00041 2.72690 A1 2.09467 0.00011 -0.00014 0.00016 0.00001 2.09468 A2 2.13452 -0.00006 0.00015 -0.00004 0.00011 2.13462 A3 2.05397 -0.00005 -0.00001 -0.00011 -0.00012 2.05384 A4 2.14860 -0.00014 -0.00018 -0.00036 -0.00054 2.14806 A5 2.12078 0.00005 0.00015 0.00016 0.00032 2.12110 A6 2.01356 0.00009 0.00003 0.00019 0.00022 2.01378 A7 2.01194 -0.00004 0.00044 -0.00045 -0.00001 2.01193 A8 2.09685 0.00046 0.00012 0.00054 0.00066 2.09751 A9 2.17357 -0.00042 -0.00058 -0.00008 -0.00067 2.17290 A10 2.04621 0.00028 -0.00048 -0.00016 -0.00065 2.04556 A11 2.24412 -0.00119 0.00118 -0.00040 0.00078 2.24490 A12 1.99264 0.00091 -0.00072 0.00059 -0.00013 1.99251 A13 2.11641 -0.00026 0.00005 -0.00048 -0.00043 2.11599 A14 2.04308 0.00013 0.00008 0.00008 0.00016 2.04324 A15 2.12368 0.00014 -0.00013 0.00040 0.00026 2.12394 A16 2.11283 0.00005 -0.00004 0.00011 0.00007 2.11290 A17 2.05025 -0.00001 -0.00006 -0.00006 -0.00012 2.05013 A18 2.12009 -0.00003 0.00010 -0.00006 0.00004 2.12014 A19 2.34396 -0.00010 0.00062 0.00027 0.00089 2.34485 A20 2.02582 -0.00150 -0.00084 -0.00029 -0.00114 2.02468 A21 2.74505 0.00075 0.00043 -0.00008 0.00034 2.74539 A22 1.51224 0.00075 0.00049 0.00037 0.00085 1.51309 A23 2.04274 -0.00116 -0.00284 -0.00198 -0.00481 2.03793 A24 2.11592 -0.00019 -0.00187 -0.00128 -0.00315 2.11276 D1 -0.00836 0.00001 -0.00016 0.00006 -0.00010 -0.00846 D2 -3.12497 0.00001 -0.00045 0.00043 -0.00002 -3.12499 D3 3.12440 0.00000 -0.00014 -0.00021 -0.00035 3.12405 D4 0.00779 0.00000 -0.00043 0.00016 -0.00026 0.00753 D5 -0.09169 -0.00001 -0.00047 -0.00149 -0.00195 -0.09364 D6 3.04522 -0.00001 -0.00062 -0.00125 -0.00187 3.04335 D7 3.05834 0.00000 -0.00049 -0.00123 -0.00172 3.05662 D8 -0.08794 0.00000 -0.00065 -0.00099 -0.00164 -0.08958 D9 0.20035 0.00000 0.00119 0.00302 0.00421 0.20456 D10 -2.89960 0.00007 0.00200 0.00279 0.00480 -2.89481 D11 -2.96482 0.00000 0.00146 0.00267 0.00413 -2.96068 D12 0.21842 0.00007 0.00228 0.00244 0.00472 0.22314 D13 -0.29127 -0.00009 -0.00143 -0.00476 -0.00619 -0.29747 D14 2.82672 0.00005 -0.00304 -0.00312 -0.00617 2.82055 D15 2.80660 -0.00014 -0.00227 -0.00450 -0.00677 2.79983 D16 -0.35859 0.00000 -0.00388 -0.00287 -0.00675 -0.36533 D17 -0.01824 -0.00001 -0.00113 0.00097 -0.00017 -0.01840 D18 -3.11412 0.00005 -0.00027 0.00072 0.00045 -3.11366 D19 0.21295 0.00007 0.00083 0.00367 0.00450 0.21745 D20 -2.93333 0.00006 0.00102 0.00346 0.00448 -2.92885 D21 -2.90843 -0.00002 0.00219 0.00228 0.00447 -2.90396 D22 0.22848 -0.00003 0.00237 0.00207 0.00444 0.23293 D23 0.01931 -0.00030 0.00195 0.00076 0.00271 0.02202 D24 -3.10125 -0.00023 -0.00795 0.00125 -0.00669 -3.10794 D25 3.13791 -0.00018 0.00038 0.00235 0.00273 3.14064 D26 0.01735 -0.00011 -0.00951 0.00284 -0.00667 0.01067 D27 -0.01656 -0.00002 0.00010 -0.00049 -0.00039 -0.01695 D28 3.12990 -0.00001 0.00026 -0.00074 -0.00048 3.12943 D29 3.12994 -0.00001 -0.00010 -0.00027 -0.00037 3.12956 D30 -0.00679 -0.00001 0.00007 -0.00052 -0.00045 -0.00724 D31 0.76140 -0.00063 0.00186 0.00351 0.00536 0.76677 D32 -2.38833 -0.00064 0.00567 0.00332 0.00901 -2.37932 D33 1.04152 -0.00032 -0.00326 -0.00570 -0.00895 1.03256 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.028290 0.001800 NO RMS Displacement 0.006464 0.001200 NO Predicted change in Energy=-2.732114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270995 -0.854117 -0.015433 2 6 0 -2.087146 -1.448016 0.229015 3 6 0 -0.791319 -0.749784 0.094237 4 6 0 -0.878987 0.726921 -0.065754 5 6 0 -2.195112 1.289984 -0.459845 6 6 0 -3.314510 0.541340 -0.423181 7 1 0 0.570849 -2.459606 0.146141 8 1 0 -4.216404 -1.384468 0.072295 9 1 0 -2.024765 -2.497841 0.521460 10 6 0 0.332434 -1.437369 0.072426 11 6 0 0.056831 1.627488 0.118631 12 1 0 -2.214079 2.331917 -0.773864 13 1 0 -4.285590 0.954384 -0.701242 14 8 0 1.870375 0.922137 0.658273 15 16 0 2.382217 -0.300003 -0.092767 16 1 0 0.481837 2.583897 0.166525 17 8 0 2.562048 -0.272595 -1.524267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.484292 1.478127 0.000000 4 C 2.867737 2.505372 1.487931 0.000000 5 C 2.439712 2.825390 2.537379 1.484767 0.000000 6 C 1.454459 2.426793 2.881183 2.468596 1.347169 7 H 4.166949 2.845191 2.186707 3.507260 4.698636 8 H 1.087551 2.135964 3.483463 3.951629 3.394332 9 H 2.131472 1.091580 2.181653 3.472278 3.916579 10 C 3.651384 2.424665 1.317599 2.484106 3.756361 11 C 4.153404 3.750673 2.524158 1.311783 2.349423 12 H 3.441380 3.912770 3.503530 2.204519 1.088389 13 H 2.184127 3.386748 3.968237 3.472827 2.130962 14 O 5.481118 4.632911 3.193442 2.849792 4.232456 15 S 5.680830 4.625655 3.210701 3.419175 4.859501 16 H 5.092819 4.781204 3.569255 2.313906 3.038521 17 O 6.053028 5.105939 3.753976 3.868723 5.119104 6 7 8 9 10 6 C 0.000000 7 H 4.942248 0.000000 8 H 2.183494 4.907052 0.000000 9 H 3.434008 2.622887 2.498926 0.000000 10 C 4.178650 1.052257 4.549145 2.623475 0.000000 11 C 3.583185 4.119382 5.228247 4.638281 3.077570 12 H 2.130749 5.617911 4.305439 5.004024 4.626926 13 H 1.091292 5.996530 2.464422 4.303973 5.257868 14 O 5.310140 3.658857 6.535494 5.185276 2.876760 15 S 5.767992 2.828784 6.689179 4.962787 2.350000 16 H 4.351097 5.044330 6.150632 5.677420 4.025141 17 O 6.033972 3.396786 7.052141 5.493230 2.979481 11 12 13 14 15 11 C 0.000000 12 H 2.539645 0.000000 13 H 4.470110 2.488780 0.000000 14 O 2.019326 4.552061 6.304382 0.000000 15 S 3.027760 5.340116 6.812002 1.523047 0.000000 16 H 1.047685 2.866320 5.112406 2.220653 3.463461 17 O 3.547611 5.491628 7.005212 2.582495 1.443011 16 17 16 H 0.000000 17 O 3.917347 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 3.152124 -0.805890 -0.005606 2 6 0 1.980772 -1.418289 -0.264205 3 6 0 0.675758 -0.728356 -0.188108 4 6 0 0.746302 0.753415 -0.072709 5 6 0 2.045890 1.340953 0.340092 6 6 0 3.172199 0.602071 0.358669 7 1 0 -0.669811 -2.451681 -0.223894 8 1 0 4.104113 -1.329841 -0.049867 9 1 0 1.935633 -2.477347 -0.524790 10 6 0 -0.442278 -1.425434 -0.176024 11 6 0 -0.191530 1.638897 -0.311807 12 1 0 2.047090 2.392396 0.621263 13 1 0 4.131458 1.032772 0.650623 14 8 0 -1.982982 0.899892 -0.879473 15 16 0 -2.505512 -0.302727 -0.104656 16 1 0 -0.623119 2.589289 -0.401972 17 8 0 -2.726092 -0.231912 1.319637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3004618 0.6128392 0.5324563 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 313.1779556798 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001931 -0.000236 -0.000483 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134965668353 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0042 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 0.000040016 0.000041234 -0.000038933 2 6 -0.000062925 -0.000086874 0.000040285 3 6 0.000333274 -0.000339355 0.000077720 4 6 -0.000367460 0.000338868 -0.000207993 5 6 0.000016336 0.000052692 -0.000029699 6 6 0.000011052 -0.000081655 0.000057144 7 1 -0.000040359 -0.000027960 -0.000028406 8 1 -0.000021098 -0.000018479 0.000005332 9 1 -0.000016056 0.000059104 0.000005642 10 6 0.051778844 0.028867300 -0.004229475 11 6 0.061630876 -0.023895798 0.018514672 12 1 0.000025685 -0.000044277 -0.000014779 13 1 -0.000032839 0.000018163 -0.000013542 14 8 -0.061396405 0.023827047 -0.018390082 15 16 -0.051848658 -0.028696500 0.004445954 16 1 -0.000010036 -0.000011361 -0.000050788 17 8 -0.000040247 -0.000002149 -0.000143053 ------------------------------------------------------------------- Cartesian Forces: Max 0.061630876 RMS 0.017960742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068683049 RMS 0.010459040 Search for a local minimum. Step number 16 out of a maximum of 85 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 8 9 10 11 12 13 14 15 16 DE= -3.37D-06 DEPred=-2.73D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 3.1841D+00 7.8066D-02 Trust test= 1.23D+00 RLast= 2.60D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.00418 0.01055 0.01664 0.01830 Eigenvalues --- 0.01901 0.02075 0.02084 0.02102 0.02129 Eigenvalues --- 0.02144 0.02206 0.04595 0.07217 0.13621 Eigenvalues --- 0.15974 0.16000 0.16009 0.16112 0.17728 Eigenvalues --- 0.21856 0.22023 0.22382 0.23968 0.24430 Eigenvalues --- 0.30807 0.32119 0.32675 0.34793 0.34888 Eigenvalues --- 0.34970 0.35055 0.35863 0.37334 0.39801 Eigenvalues --- 0.42571 0.44604 0.46508 0.49109 0.54010 Eigenvalues --- 0.75689 0.79338 0.906511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.59956137D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48344 -0.52049 -0.17702 0.14595 0.06811 Iteration 1 RMS(Cart)= 0.00312396 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 0.00009 -0.00007 0.00011 0.00005 2.54520 R2 2.74853 0.00012 0.00005 -0.00001 0.00004 2.74857 R3 2.05517 0.00003 -0.00003 0.00008 0.00006 2.05523 R4 2.79326 0.00003 -0.00002 0.00014 0.00012 2.79338 R5 2.06279 -0.00006 -0.00012 -0.00008 -0.00020 2.06259 R6 2.81178 -0.00005 0.00018 0.00036 0.00054 2.81232 R7 2.48990 0.00010 -0.00015 -0.00003 -0.00018 2.48973 R8 2.80580 -0.00013 0.00011 -0.00013 -0.00001 2.80579 R9 2.47891 -0.00029 0.00005 0.00003 0.00009 2.47900 R10 2.54578 0.00009 -0.00017 0.00032 0.00015 2.54593 R11 2.05676 -0.00004 -0.00006 -0.00007 -0.00012 2.05663 R12 2.06224 0.00004 0.00000 0.00010 0.00010 2.06234 R13 1.98848 0.00002 -0.00004 0.00006 0.00002 1.98849 R14 4.44086 -0.05898 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06868 0.00000 0.00000 0.00000 3.81597 R16 1.97984 -0.00002 0.00000 -0.00002 -0.00002 1.97982 R17 2.87814 -0.00010 0.00032 -0.00002 0.00031 2.87845 R18 2.72690 0.00014 0.00020 0.00017 0.00037 2.72727 A1 2.09468 0.00010 0.00009 0.00003 0.00012 2.09481 A2 2.13462 -0.00006 -0.00004 -0.00001 -0.00005 2.13457 A3 2.05384 -0.00004 -0.00005 -0.00002 -0.00007 2.05377 A4 2.14806 -0.00012 -0.00024 0.00001 -0.00023 2.14783 A5 2.12110 0.00005 0.00007 0.00000 0.00007 2.12118 A6 2.01378 0.00007 0.00017 -0.00001 0.00016 2.01394 A7 2.01193 -0.00009 -0.00014 -0.00019 -0.00033 2.01160 A8 2.09751 0.00052 0.00019 0.00012 0.00031 2.09782 A9 2.17290 -0.00044 -0.00006 0.00005 -0.00001 2.17289 A10 2.04556 0.00032 -0.00013 0.00005 -0.00008 2.04548 A11 2.24490 -0.00138 -0.00001 -0.00059 -0.00059 2.24430 A12 1.99251 0.00106 0.00015 0.00052 0.00067 1.99318 A13 2.11599 -0.00025 -0.00025 -0.00008 -0.00033 2.11566 A14 2.04324 0.00010 0.00013 -0.00016 -0.00003 2.04321 A15 2.12394 0.00015 0.00013 0.00024 0.00037 2.12431 A16 2.11290 0.00003 0.00008 0.00000 0.00007 2.11298 A17 2.05013 -0.00001 -0.00001 -0.00005 -0.00006 2.05007 A18 2.12014 -0.00002 -0.00007 0.00005 -0.00002 2.12012 A19 2.34485 -0.00008 0.00000 -0.00015 -0.00015 2.34470 A20 2.02468 -0.00151 -0.00013 0.00013 0.00000 2.02468 A21 2.74539 0.00074 -0.00004 -0.00008 -0.00012 2.74527 A22 1.51309 0.00077 0.00017 -0.00004 0.00013 1.51323 A23 2.03793 -0.00092 -0.00146 -0.00008 -0.00154 2.03639 A24 2.11276 -0.00004 -0.00108 -0.00030 -0.00138 2.11138 D1 -0.00846 0.00000 -0.00002 -0.00028 -0.00030 -0.00876 D2 -3.12499 -0.00001 -0.00006 -0.00040 -0.00046 -3.12544 D3 3.12405 0.00000 -0.00017 0.00000 -0.00016 3.12389 D4 0.00753 0.00000 -0.00020 -0.00012 -0.00032 0.00720 D5 -0.09364 0.00001 -0.00074 -0.00002 -0.00077 -0.09441 D6 3.04335 0.00000 -0.00067 -0.00043 -0.00110 3.04225 D7 3.05662 0.00000 -0.00060 -0.00029 -0.00089 3.05572 D8 -0.08958 -0.00001 -0.00053 -0.00070 -0.00122 -0.09080 D9 0.20456 -0.00002 0.00155 0.00065 0.00220 0.20676 D10 -2.89481 0.00004 0.00175 0.00125 0.00300 -2.89181 D11 -2.96068 -0.00001 0.00159 0.00077 0.00235 -2.95833 D12 0.22314 0.00004 0.00178 0.00136 0.00315 0.22628 D13 -0.29747 -0.00005 -0.00235 -0.00077 -0.00312 -0.30059 D14 2.82055 0.00005 -0.00214 -0.00166 -0.00379 2.81676 D15 2.79983 -0.00008 -0.00255 -0.00140 -0.00395 2.79589 D16 -0.36533 0.00002 -0.00233 -0.00228 -0.00462 -0.36995 D17 -0.01840 0.00000 0.00134 -0.00014 0.00121 -0.01720 D18 -3.11366 0.00005 0.00156 0.00053 0.00208 -3.11158 D19 0.21745 0.00004 0.00174 0.00056 0.00230 0.21974 D20 -2.92885 0.00005 0.00181 0.00091 0.00272 -2.92613 D21 -2.90396 -0.00002 0.00156 0.00133 0.00289 -2.90108 D22 0.23293 -0.00001 0.00163 0.00168 0.00331 0.23623 D23 0.02202 -0.00025 0.00176 0.00090 0.00266 0.02468 D24 -3.10794 -0.00017 -0.00114 -0.00088 -0.00202 -3.10996 D25 3.14064 -0.00016 0.00196 0.00003 0.00200 -3.14055 D26 0.01067 -0.00008 -0.00093 -0.00175 -0.00268 0.00799 D27 -0.01695 0.00000 -0.00018 -0.00014 -0.00031 -0.01726 D28 3.12943 0.00001 -0.00025 0.00029 0.00004 3.12947 D29 3.12956 -0.00001 -0.00025 -0.00050 -0.00075 3.12882 D30 -0.00724 -0.00001 -0.00033 -0.00007 -0.00040 -0.00764 D31 0.76677 -0.00053 0.00078 0.00033 0.00111 0.76787 D32 -2.37932 -0.00055 0.00190 0.00101 0.00291 -2.37641 D33 1.03256 -0.00013 -0.00308 0.00005 -0.00303 1.02953 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.012002 0.001800 NO RMS Displacement 0.003125 0.001200 NO Predicted change in Energy=-7.439912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270735 -0.853739 -0.014382 2 6 0 -2.087202 -1.447831 0.231267 3 6 0 -0.791075 -0.750345 0.094820 4 6 0 -0.878586 0.726631 -0.065395 5 6 0 -2.194053 1.289452 -0.461992 6 6 0 -3.313648 0.540985 -0.424764 7 1 0 0.570299 -2.460725 0.142855 8 1 0 -4.216442 -1.383444 0.074409 9 1 0 -2.025362 -2.496919 0.526068 10 6 0 0.332330 -1.438248 0.070910 11 6 0 0.057148 1.626812 0.121605 12 1 0 -2.212138 2.330563 -0.778553 13 1 0 -4.284453 0.953584 -0.704649 14 8 0 1.870243 0.920279 0.661212 15 16 0 2.381381 -0.299572 -0.094344 16 1 0 0.482514 2.583028 0.169965 17 8 0 2.557466 -0.266244 -1.526381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346863 0.000000 3 C 2.484216 1.478191 0.000000 4 C 2.867499 2.505403 1.488215 0.000000 5 C 2.439850 2.825729 2.537550 1.484760 0.000000 6 C 1.454480 2.426919 2.881124 2.468429 1.347250 7 H 4.166613 2.845361 2.186560 3.507402 4.698011 8 H 1.087581 2.135981 3.483443 3.951360 3.394430 9 H 2.131450 1.091476 2.181733 3.472204 3.916801 10 C 3.651165 2.424859 1.317506 2.484270 3.755922 11 C 4.152883 3.750159 2.524099 1.311829 2.349959 12 H 3.441564 3.913004 3.503455 2.204440 1.088324 13 H 2.184150 3.386834 3.968150 3.472763 2.131070 14 O 5.480258 4.631864 3.192867 2.849827 4.232774 15 S 5.679780 4.625229 3.209899 3.417793 4.857443 16 H 5.092369 4.780692 3.569180 2.313913 3.039197 17 O 6.049729 5.104744 3.751716 3.863513 5.111756 6 7 8 9 10 6 C 0.000000 7 H 4.941406 0.000000 8 H 2.183492 4.906945 0.000000 9 H 3.434039 2.624046 2.498931 0.000000 10 C 4.178064 1.052265 4.549104 2.624246 0.000000 11 C 3.583268 4.119676 5.227566 4.637413 3.077807 12 H 2.130981 5.616706 4.305650 5.004149 4.625997 13 H 1.091346 5.995364 2.464398 4.303967 5.257095 14 O 5.309984 3.659199 6.534464 5.183748 2.876853 15 S 5.766200 2.829640 6.688387 4.963127 2.350000 16 H 4.351377 5.044589 6.149977 5.676452 4.025299 17 O 6.027865 3.398665 7.049574 5.494613 2.979289 11 12 13 14 15 11 C 0.000000 12 H 2.540711 0.000000 13 H 4.470507 2.489181 0.000000 14 O 2.019326 4.552764 6.304519 0.000000 15 S 3.026491 5.337243 6.810008 1.523208 0.000000 16 H 1.047675 2.867852 5.113121 2.220776 3.461926 17 O 3.542755 5.481951 6.998220 2.581797 1.443207 16 17 16 H 0.000000 17 O 3.911696 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 3.151979 -0.804122 -0.005937 2 6 0 1.981323 -1.417618 -0.265215 3 6 0 0.675589 -0.729025 -0.188098 4 6 0 0.745154 0.753164 -0.073809 5 6 0 2.043680 1.341612 0.341006 6 6 0 3.170603 0.603522 0.359720 7 1 0 -0.668349 -2.453540 -0.218487 8 1 0 4.104578 -1.326977 -0.050769 9 1 0 1.937372 -2.476269 -0.527218 10 6 0 -0.441776 -1.426950 -0.173314 11 6 0 -0.192990 1.637450 -0.316331 12 1 0 2.043349 2.392558 0.623779 13 1 0 4.129293 1.034620 0.653152 14 8 0 -1.983559 0.895783 -0.883314 15 16 0 -2.504906 -0.303986 -0.102984 16 1 0 -0.625439 2.587312 -0.407828 17 8 0 -2.721901 -0.226048 1.321686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2995814 0.6131666 0.5329294 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 313.2022363708 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000833 -0.000086 -0.000179 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134964477463 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0042 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 0.000052585 0.000025901 -0.000004989 2 6 -0.000074466 0.000009520 0.000024256 3 6 0.000204199 -0.000184790 0.000019833 4 6 -0.000254257 0.000258513 -0.000103939 5 6 -0.000017316 -0.000073632 0.000000402 6 6 0.000067897 -0.000006438 0.000009331 7 1 -0.000004492 -0.000010053 0.000012571 8 1 -0.000010207 -0.000012265 0.000003893 9 1 -0.000001760 0.000017592 -0.000002606 10 6 0.051807890 0.028880058 -0.004243858 11 6 0.061522427 -0.023979775 0.018412063 12 1 0.000011084 -0.000026760 -0.000000945 13 1 -0.000005401 0.000011577 -0.000002284 14 8 -0.061413887 0.023857666 -0.018347090 15 16 -0.051864432 -0.028740420 0.004302813 16 1 -0.000009545 -0.000002705 -0.000026797 17 8 -0.000010320 -0.000023989 -0.000052654 ------------------------------------------------------------------- Cartesian Forces: Max 0.061522427 RMS 0.017958191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068679938 RMS 0.010461828 Search for a local minimum. Step number 17 out of a maximum of 85 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 8 9 10 11 12 13 14 15 16 17 DE= -1.19D-06 DEPred=-7.44D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 3.1841D+00 4.0349D-02 Trust test= 1.60D+00 RLast= 1.34D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00363 0.00372 0.00966 0.01624 0.01820 Eigenvalues --- 0.01931 0.02073 0.02086 0.02103 0.02128 Eigenvalues --- 0.02147 0.02246 0.04754 0.07386 0.13111 Eigenvalues --- 0.15981 0.16001 0.16018 0.16115 0.18727 Eigenvalues --- 0.21489 0.21992 0.22643 0.23321 0.24281 Eigenvalues --- 0.30011 0.32133 0.32655 0.33654 0.34831 Eigenvalues --- 0.34913 0.35018 0.35129 0.36564 0.38503 Eigenvalues --- 0.41499 0.44584 0.45504 0.48636 0.55498 Eigenvalues --- 0.75815 0.77425 0.898461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.59820624D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62101 -0.61870 -0.12832 0.16170 -0.03569 Iteration 1 RMS(Cart)= 0.00178936 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00005 0.00005 -0.00016 -0.00011 2.54509 R2 2.74857 0.00011 0.00002 -0.00007 -0.00004 2.74852 R3 2.05523 0.00002 0.00006 0.00000 0.00006 2.05529 R4 2.79338 -0.00001 0.00013 -0.00001 0.00012 2.79350 R5 2.06259 -0.00002 -0.00013 0.00000 -0.00013 2.06246 R6 2.81232 -0.00021 0.00046 0.00011 0.00057 2.81289 R7 2.48973 0.00015 -0.00016 -0.00007 -0.00023 2.48950 R8 2.80579 -0.00017 -0.00004 -0.00019 -0.00023 2.80556 R9 2.47900 -0.00041 0.00000 0.00001 0.00001 2.47900 R10 2.54593 -0.00002 0.00015 -0.00034 -0.00019 2.54575 R11 2.05663 -0.00003 -0.00009 -0.00005 -0.00013 2.05650 R12 2.06234 0.00001 0.00009 -0.00003 0.00006 2.06240 R13 1.98849 0.00001 0.00002 0.00002 0.00004 1.98853 R14 4.44086 -0.05902 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06868 0.00000 0.00000 0.00000 3.81597 R16 1.97982 -0.00001 -0.00005 0.00003 -0.00003 1.97979 R17 2.87845 -0.00005 0.00004 -0.00016 -0.00012 2.87833 R18 2.72727 0.00005 0.00020 0.00003 0.00023 2.72750 A1 2.09481 0.00007 0.00009 0.00001 0.00009 2.09490 A2 2.13457 -0.00004 -0.00004 -0.00004 -0.00008 2.13449 A3 2.05377 -0.00003 -0.00005 0.00003 -0.00001 2.05376 A4 2.14783 -0.00012 -0.00009 -0.00002 -0.00011 2.14771 A5 2.12118 0.00006 0.00003 0.00003 0.00006 2.12123 A6 2.01394 0.00006 0.00006 -0.00001 0.00005 2.01399 A7 2.01160 -0.00007 -0.00026 -0.00020 -0.00046 2.01113 A8 2.09782 0.00055 0.00014 0.00012 0.00026 2.09808 A9 2.17289 -0.00048 0.00011 0.00010 0.00021 2.17310 A10 2.04548 0.00031 0.00001 -0.00006 -0.00005 2.04543 A11 2.24430 -0.00135 -0.00048 -0.00031 -0.00079 2.24351 A12 1.99318 0.00104 0.00047 0.00037 0.00084 1.99402 A13 2.11566 -0.00022 -0.00020 0.00003 -0.00017 2.11549 A14 2.04321 0.00010 -0.00006 0.00000 -0.00006 2.04315 A15 2.12431 0.00012 0.00026 -0.00002 0.00023 2.12454 A16 2.11298 0.00002 0.00004 -0.00001 0.00003 2.11301 A17 2.05007 0.00000 -0.00004 0.00008 0.00004 2.05011 A18 2.12012 -0.00002 0.00000 -0.00007 -0.00007 2.12005 A19 2.34470 -0.00002 -0.00014 0.00011 -0.00004 2.34467 A20 2.02468 -0.00155 0.00010 0.00009 0.00019 2.02486 A21 2.74527 0.00076 0.00004 -0.00004 0.00001 2.74528 A22 1.51323 0.00079 -0.00014 -0.00005 -0.00019 1.51304 A23 2.03639 -0.00085 -0.00042 0.00019 -0.00023 2.03616 A24 2.11138 0.00005 -0.00049 0.00013 -0.00037 2.11102 D1 -0.00876 0.00000 -0.00015 0.00005 -0.00010 -0.00886 D2 -3.12544 0.00000 -0.00021 0.00021 0.00000 -3.12544 D3 3.12389 0.00000 -0.00008 -0.00018 -0.00026 3.12363 D4 0.00720 0.00000 -0.00014 -0.00002 -0.00015 0.00705 D5 -0.09441 0.00000 -0.00035 -0.00053 -0.00088 -0.09528 D6 3.04225 0.00001 -0.00053 -0.00018 -0.00072 3.04154 D7 3.05572 0.00000 -0.00042 -0.00031 -0.00072 3.05500 D8 -0.09080 0.00000 -0.00060 0.00003 -0.00057 -0.09137 D9 0.20676 -0.00002 0.00111 0.00068 0.00180 0.20856 D10 -2.89181 0.00002 0.00143 0.00035 0.00178 -2.89004 D11 -2.95833 -0.00002 0.00117 0.00053 0.00170 -2.95663 D12 0.22628 0.00002 0.00148 0.00020 0.00168 0.22796 D13 -0.30059 -0.00005 -0.00164 -0.00098 -0.00262 -0.30321 D14 2.81676 0.00005 -0.00163 -0.00111 -0.00274 2.81402 D15 2.79589 -0.00005 -0.00196 -0.00063 -0.00260 2.79329 D16 -0.36995 0.00005 -0.00196 -0.00076 -0.00272 -0.37266 D17 -0.01720 -0.00002 0.00068 -0.00045 0.00023 -0.01697 D18 -3.11158 0.00000 0.00103 -0.00081 0.00022 -3.11136 D19 0.21974 0.00003 0.00127 0.00061 0.00189 0.22163 D20 -2.92613 0.00004 0.00146 0.00050 0.00196 -2.92418 D21 -2.90108 -0.00002 0.00128 0.00073 0.00201 -2.89906 D22 0.23623 -0.00002 0.00146 0.00062 0.00208 0.23832 D23 0.02468 -0.00024 0.00110 0.00074 0.00184 0.02652 D24 -3.10996 -0.00015 -0.00030 -0.00094 -0.00124 -3.11119 D25 -3.14055 -0.00015 0.00110 0.00061 0.00171 -3.13884 D26 0.00799 -0.00006 -0.00030 -0.00106 -0.00136 0.00663 D27 -0.01726 0.00001 -0.00025 0.00016 -0.00009 -0.01735 D28 3.12947 0.00001 -0.00006 -0.00019 -0.00025 3.12921 D29 3.12882 0.00000 -0.00044 0.00028 -0.00016 3.12865 D30 -0.00764 0.00000 -0.00025 -0.00007 -0.00033 -0.00797 D31 0.76787 -0.00047 0.00031 -0.00035 -0.00004 0.76783 D32 -2.37641 -0.00050 0.00085 0.00030 0.00115 -2.37526 D33 1.02953 -0.00006 -0.00138 0.00017 -0.00120 1.02833 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005574 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-3.696827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270561 -0.853423 -0.013530 2 6 0 -2.087211 -1.447538 0.232621 3 6 0 -0.790908 -0.750534 0.094714 4 6 0 -0.878716 0.726756 -0.065234 5 6 0 -2.193753 1.289129 -0.463438 6 6 0 -3.313256 0.540723 -0.425813 7 1 0 0.570122 -2.461099 0.140785 8 1 0 -4.216395 -1.382827 0.076115 9 1 0 -2.025581 -2.496172 0.528825 10 6 0 0.332264 -1.438537 0.069396 11 6 0 0.057094 1.626465 0.123680 12 1 0 -2.211429 2.329715 -0.781502 13 1 0 -4.283940 0.953027 -0.706667 14 8 0 1.870064 0.919047 0.662546 15 16 0 2.381132 -0.299430 -0.095147 16 1 0 0.482901 2.582434 0.172707 17 8 0 2.555859 -0.263467 -1.527410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346804 0.000000 3 C 2.484147 1.478254 0.000000 4 C 2.867153 2.505341 1.488516 0.000000 5 C 2.439767 2.825809 2.537663 1.484639 0.000000 6 C 1.454457 2.426913 2.881064 2.468119 1.347150 7 H 4.166448 2.845551 2.186449 3.507705 4.697691 8 H 1.087615 2.135909 3.483404 3.951003 3.394341 9 H 2.131373 1.091407 2.181771 3.472099 3.916807 10 C 3.650971 2.424992 1.317386 2.484571 3.755641 11 C 4.152344 3.749588 2.523900 1.311833 2.350493 12 H 3.441498 3.912993 3.503365 2.204233 1.088253 13 H 2.184179 3.386827 3.968073 3.472490 2.130964 14 O 5.479485 4.630938 3.192288 2.849988 4.233132 15 S 5.679367 4.625114 3.209577 3.417684 4.856823 16 H 5.091981 4.780140 3.568941 2.313905 3.040032 17 O 6.048724 5.104688 3.750916 3.861969 5.108954 6 7 8 9 10 6 C 0.000000 7 H 4.940911 0.000000 8 H 2.183492 4.906894 0.000000 9 H 3.433973 2.624782 2.498830 0.000000 10 C 4.177621 1.052286 4.549006 2.624710 0.000000 11 C 3.583300 4.119668 5.226932 4.636574 3.077808 12 H 2.130969 5.616007 4.305620 5.004066 4.625378 13 H 1.091376 5.994694 2.464452 4.303906 5.256539 14 O 5.309846 3.658889 6.533568 5.182437 2.876605 15 S 5.765523 2.829882 6.688083 4.963279 2.350000 16 H 4.351737 5.044388 6.149472 5.675521 4.025117 17 O 6.025509 3.399355 7.048950 5.495696 2.979086 11 12 13 14 15 11 C 0.000000 12 H 2.541675 0.000000 13 H 4.470747 2.489211 0.000000 14 O 2.019326 4.553443 6.304575 0.000000 15 S 3.026237 5.336207 6.809244 1.523147 0.000000 16 H 1.047660 2.869459 5.113809 2.220590 3.461238 17 O 3.541435 5.477956 6.995451 2.581581 1.443329 16 17 16 H 0.000000 17 O 3.909822 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 3.151828 -0.803402 -0.006494 2 6 0 1.981487 -1.417230 -0.266108 3 6 0 0.675417 -0.729273 -0.187810 4 6 0 0.745019 0.753274 -0.074292 5 6 0 2.042953 1.341690 0.341986 6 6 0 3.169923 0.603851 0.360597 7 1 0 -0.667930 -2.454151 -0.215691 8 1 0 4.104669 -1.325832 -0.051969 9 1 0 1.937978 -2.475567 -0.529164 10 6 0 -0.441633 -1.427440 -0.171420 11 6 0 -0.193287 1.636778 -0.319052 12 1 0 2.041980 2.392253 0.625910 13 1 0 4.128380 1.034952 0.654897 14 8 0 -1.983591 0.893747 -0.885085 15 16 0 -2.504765 -0.304404 -0.102278 16 1 0 -0.626317 2.586261 -0.411562 17 8 0 -2.720506 -0.223364 1.322534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2993527 0.6132586 0.5331262 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 313.2130948852 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 -0.000025 -0.000050 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134963993218 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0042 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 -0.000024833 -0.000001865 -0.000011841 2 6 0.000004323 0.000016229 0.000006314 3 6 0.000048951 -0.000021546 0.000021033 4 6 -0.000067406 0.000099734 -0.000059871 5 6 0.000077726 -0.000025252 0.000024089 6 6 -0.000061145 -0.000012502 0.000006951 7 1 0.000008734 0.000003666 0.000006559 8 1 -0.000005899 -0.000001344 0.000007987 9 1 0.000007864 -0.000012186 0.000001830 10 6 0.051869338 0.028837989 -0.004188273 11 6 0.061431033 -0.023996953 0.018306474 12 1 0.000006728 0.000009695 -0.000007571 13 1 -0.000002131 -0.000003571 -0.000008267 14 8 -0.061413917 0.023922479 -0.018258887 15 16 -0.051879937 -0.028797483 0.004132058 16 1 -0.000010220 0.000009351 -0.000010227 17 8 0.000010789 -0.000026444 0.000031643 ------------------------------------------------------------------- Cartesian Forces: Max 0.061431033 RMS 0.017953986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068672232 RMS 0.010462019 Search for a local minimum. Step number 18 out of a maximum of 85 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 8 9 10 11 12 13 14 15 16 17 18 DE= -4.84D-07 DEPred=-3.70D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.60D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00331 0.00373 0.00908 0.01616 0.01821 Eigenvalues --- 0.01939 0.02070 0.02088 0.02111 0.02134 Eigenvalues --- 0.02153 0.02278 0.05050 0.07388 0.12485 Eigenvalues --- 0.15676 0.16004 0.16017 0.16110 0.16326 Eigenvalues --- 0.19885 0.21997 0.22156 0.23306 0.24509 Eigenvalues --- 0.29888 0.31996 0.32634 0.33396 0.34889 Eigenvalues --- 0.34921 0.35026 0.35103 0.36384 0.39744 Eigenvalues --- 0.40962 0.44665 0.45481 0.49069 0.57445 Eigenvalues --- 0.75994 0.77333 0.905601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.59657505D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23806 -0.07744 -0.32637 0.18316 -0.01741 Iteration 1 RMS(Cart)= 0.00058045 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54509 0.00012 -0.00002 0.00006 0.00005 2.54514 R2 2.74852 0.00014 -0.00006 0.00005 0.00000 2.74852 R3 2.05529 0.00001 0.00004 0.00000 0.00004 2.05533 R4 2.79350 -0.00002 0.00005 0.00001 0.00006 2.79356 R5 2.06246 0.00001 -0.00005 0.00005 0.00000 2.06246 R6 2.81289 -0.00032 0.00022 0.00002 0.00024 2.81313 R7 2.48950 0.00023 -0.00003 -0.00004 -0.00007 2.48943 R8 2.80556 -0.00013 -0.00014 -0.00003 -0.00017 2.80539 R9 2.47900 -0.00046 0.00003 -0.00005 -0.00002 2.47898 R10 2.54575 0.00011 0.00000 0.00012 0.00011 2.54586 R11 2.05650 0.00001 -0.00005 0.00005 0.00000 2.05651 R12 2.06240 0.00000 0.00004 -0.00001 0.00003 2.06243 R13 1.98853 0.00000 0.00005 -0.00004 0.00001 1.98854 R14 4.44086 -0.05903 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06867 0.00000 0.00000 0.00000 3.81597 R16 1.97979 0.00000 0.00000 0.00000 0.00001 1.97980 R17 2.87833 0.00002 -0.00016 0.00004 -0.00012 2.87821 R18 2.72750 -0.00003 0.00005 -0.00004 0.00000 2.72750 A1 2.09490 0.00004 0.00004 -0.00005 -0.00001 2.09489 A2 2.13449 -0.00002 -0.00004 0.00004 -0.00001 2.13448 A3 2.05376 -0.00002 0.00001 0.00001 0.00002 2.05378 A4 2.14771 -0.00010 0.00002 0.00005 0.00006 2.14778 A5 2.12123 0.00006 -0.00002 0.00005 0.00002 2.12125 A6 2.01399 0.00004 0.00001 -0.00009 -0.00009 2.01391 A7 2.01113 -0.00002 -0.00015 -0.00004 -0.00019 2.01095 A8 2.09808 0.00053 0.00001 0.00003 0.00004 2.09811 A9 2.17310 -0.00051 0.00014 0.00001 0.00015 2.17324 A10 2.04543 0.00031 0.00007 -0.00006 0.00001 2.04544 A11 2.24351 -0.00128 -0.00039 -0.00005 -0.00044 2.24307 A12 1.99402 0.00097 0.00032 0.00012 0.00043 1.99445 A13 2.11549 -0.00020 -0.00002 0.00006 0.00004 2.11552 A14 2.04315 0.00010 -0.00004 -0.00006 -0.00010 2.04305 A15 2.12454 0.00011 0.00007 0.00000 0.00006 2.12461 A16 2.11301 -0.00002 0.00001 -0.00006 -0.00006 2.11295 A17 2.05011 0.00001 0.00002 0.00001 0.00003 2.05014 A18 2.12005 0.00001 -0.00003 0.00006 0.00003 2.12008 A19 2.34467 0.00002 -0.00017 0.00021 0.00004 2.34471 A20 2.02486 -0.00159 0.00022 -0.00008 0.00014 2.02500 A21 2.74528 0.00078 -0.00008 0.00001 -0.00007 2.74521 A22 1.51304 0.00081 -0.00014 0.00007 -0.00006 1.51297 A23 2.03616 -0.00088 0.00042 0.00006 0.00047 2.03663 A24 2.11102 0.00008 0.00015 0.00025 0.00040 2.11142 D1 -0.00886 0.00000 -0.00006 0.00004 -0.00002 -0.00888 D2 -3.12544 -0.00001 -0.00008 0.00013 0.00005 -3.12539 D3 3.12363 0.00001 -0.00004 0.00009 0.00005 3.12368 D4 0.00705 0.00000 -0.00006 0.00017 0.00012 0.00716 D5 -0.09528 0.00001 -0.00002 -0.00016 -0.00018 -0.09546 D6 3.04154 0.00001 -0.00006 -0.00025 -0.00031 3.04123 D7 3.05500 0.00000 -0.00005 -0.00020 -0.00024 3.05476 D8 -0.09137 0.00000 -0.00008 -0.00029 -0.00037 -0.09174 D9 0.20856 -0.00003 0.00012 0.00025 0.00037 0.20893 D10 -2.89004 0.00000 0.00017 0.00030 0.00047 -2.88957 D11 -2.95663 -0.00002 0.00014 0.00017 0.00031 -2.95632 D12 0.22796 0.00001 0.00019 0.00021 0.00041 0.22836 D13 -0.30321 -0.00003 -0.00014 -0.00042 -0.00056 -0.30377 D14 2.81402 0.00006 -0.00034 -0.00056 -0.00090 2.81312 D15 2.79329 -0.00003 -0.00020 -0.00046 -0.00066 2.79263 D16 -0.37266 0.00006 -0.00040 -0.00060 -0.00101 -0.37367 D17 -0.01697 -0.00001 0.00024 -0.00009 0.00015 -0.01682 D18 -3.11136 0.00000 0.00031 -0.00004 0.00027 -3.11109 D19 0.22163 0.00001 0.00009 0.00034 0.00043 0.22206 D20 -2.92418 0.00003 0.00019 0.00031 0.00050 -2.92368 D21 -2.89906 -0.00003 0.00028 0.00046 0.00074 -2.89833 D22 0.23832 -0.00002 0.00037 0.00043 0.00080 0.23912 D23 0.02652 -0.00021 0.00049 0.00023 0.00072 0.02724 D24 -3.11119 -0.00013 0.00029 -0.00065 -0.00036 -3.11156 D25 -3.13884 -0.00013 0.00030 0.00009 0.00038 -3.13846 D26 0.00663 -0.00005 0.00009 -0.00079 -0.00070 0.00593 D27 -0.01735 0.00001 0.00000 -0.00004 -0.00004 -0.01739 D28 3.12921 0.00002 0.00004 0.00005 0.00009 3.12930 D29 3.12865 0.00000 -0.00010 -0.00001 -0.00011 3.12854 D30 -0.00797 0.00000 -0.00007 0.00009 0.00002 -0.00795 D31 0.76783 -0.00043 -0.00066 0.00012 -0.00054 0.76730 D32 -2.37526 -0.00046 -0.00058 0.00046 -0.00012 -2.37538 D33 1.02833 0.00001 0.00064 0.00000 0.00064 1.02897 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-9.525317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270655 -0.853347 -0.013177 2 6 0 -2.087201 -1.447347 0.232897 3 6 0 -0.790883 -0.750399 0.094490 4 6 0 -0.878953 0.727009 -0.065413 5 6 0 -2.193955 1.289131 -0.463758 6 6 0 -3.313484 0.540670 -0.425879 7 1 0 0.570119 -2.460998 0.139688 8 1 0 -4.216463 -1.382765 0.076904 9 1 0 -2.025435 -2.495900 0.529367 10 6 0 0.332228 -1.438415 0.068618 11 6 0 0.056929 1.626488 0.124161 12 1 0 -2.211588 2.329600 -0.782215 13 1 0 -4.284197 0.952807 -0.706937 14 8 0 1.869914 0.918776 0.662590 15 16 0 2.381308 -0.299554 -0.094991 16 1 0 0.482874 2.582386 0.173434 17 8 0 2.557127 -0.263874 -1.527129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.484242 1.478288 0.000000 4 C 2.867140 2.505330 1.488644 0.000000 5 C 2.439778 2.825781 2.537703 1.484550 0.000000 6 C 1.454456 2.426926 2.881173 2.468116 1.347210 7 H 4.166468 2.845615 2.186440 3.507887 4.697629 8 H 1.087636 2.135945 3.483504 3.950997 3.394390 9 H 2.131409 1.091408 2.181745 3.472078 3.916779 10 C 3.650995 2.425017 1.317351 2.484751 3.755601 11 C 4.152259 3.749344 2.523739 1.311821 2.350731 12 H 3.441539 3.912960 3.503343 2.204091 1.088256 13 H 2.184207 3.386859 3.968178 3.472495 2.131047 14 O 5.479281 4.630544 3.191977 2.850093 4.233303 15 S 5.679618 4.625204 3.209666 3.418188 4.857256 16 H 5.091961 4.779913 3.568773 2.313881 3.040384 17 O 6.050006 5.105691 3.751736 3.863303 5.110319 6 7 8 9 10 6 C 0.000000 7 H 4.940875 0.000000 8 H 2.183521 4.906924 0.000000 9 H 3.433995 2.624875 2.498879 0.000000 10 C 4.177622 1.052292 4.549040 2.624717 0.000000 11 C 3.583466 4.119605 5.226827 4.636217 3.077744 12 H 2.131060 5.615838 4.305724 5.004033 4.625242 13 H 1.091391 5.994599 2.464526 4.303955 5.256502 14 O 5.309928 3.658656 6.533307 5.181843 2.876392 15 S 5.765944 2.829721 6.688309 4.963179 2.350000 16 H 4.352024 5.044251 6.149432 5.675146 4.024987 17 O 6.026949 3.399093 7.050274 5.496453 2.979283 11 12 13 14 15 11 C 0.000000 12 H 2.542057 0.000000 13 H 4.471012 2.489364 0.000000 14 O 2.019326 4.553740 6.304748 0.000000 15 S 3.026615 5.336612 6.809687 1.523082 0.000000 16 H 1.047663 2.870069 5.114249 2.220530 3.461456 17 O 3.542769 5.479202 6.996909 2.581819 1.443331 16 17 16 H 0.000000 17 O 3.910963 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 3.151913 -0.803630 -0.006843 2 6 0 1.981407 -1.417195 -0.266464 3 6 0 0.675377 -0.729150 -0.187621 4 6 0 0.745396 0.753500 -0.074003 5 6 0 2.043346 1.341495 0.342499 6 6 0 3.170273 0.603473 0.360808 7 1 0 -0.668145 -2.453890 -0.214813 8 1 0 4.104688 -1.326183 -0.052786 9 1 0 1.937663 -2.475431 -0.529893 10 6 0 -0.441700 -1.427195 -0.170760 11 6 0 -0.192866 1.636872 -0.319349 12 1 0 2.042426 2.391927 0.626917 13 1 0 4.128795 1.034286 0.655374 14 8 0 -1.983262 0.893801 -0.885036 15 16 0 -2.504898 -0.304229 -0.102477 16 1 0 -0.625926 2.586329 -0.412024 17 8 0 -2.721739 -0.223599 1.322193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2995653 0.6131396 0.5330418 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 313.2055023926 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000032 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134963864411 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0042 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 0.000002432 -0.000014811 0.000002692 2 6 -0.000005572 0.000025199 -0.000008469 3 6 -0.000015892 0.000027245 -0.000001437 4 6 0.000002413 0.000001540 -0.000005464 5 6 0.000009049 -0.000041028 0.000014876 6 6 -0.000005310 0.000023038 -0.000004299 7 1 0.000007045 0.000006510 0.000007569 8 1 0.000005233 0.000003918 0.000004677 9 1 0.000002024 -0.000010798 0.000002300 10 6 0.051881600 0.028819227 -0.004156244 11 6 0.061405479 -0.023974016 0.018253384 12 1 -0.000002938 0.000007775 -0.000005379 13 1 0.000010157 -0.000004913 -0.000001565 14 8 -0.061405581 0.023942886 -0.018237152 15 16 -0.051883248 -0.028800816 0.004080142 16 1 -0.000007415 0.000007023 -0.000004795 17 8 0.000000525 -0.000017979 0.000059164 ------------------------------------------------------------------- Cartesian Forces: Max 0.061405581 RMS 0.017950155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068677372 RMS 0.010461936 Search for a local minimum. Step number 19 out of a maximum of 85 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.29D-07 DEPred=-9.53D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.88D-03 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00369 0.00839 0.01639 0.01826 Eigenvalues --- 0.01956 0.02039 0.02087 0.02106 0.02127 Eigenvalues --- 0.02149 0.02311 0.04688 0.07469 0.10771 Eigenvalues --- 0.13969 0.16006 0.16018 0.16048 0.16226 Eigenvalues --- 0.20824 0.22027 0.22089 0.23402 0.24517 Eigenvalues --- 0.30405 0.31910 0.32670 0.33296 0.34900 Eigenvalues --- 0.34966 0.35080 0.35229 0.37249 0.38877 Eigenvalues --- 0.40718 0.44669 0.45449 0.48333 0.61198 Eigenvalues --- 0.76044 0.77687 0.921981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.59607164D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49250 -0.40916 -0.28626 0.24958 -0.04666 Iteration 1 RMS(Cart)= 0.00029655 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 0.00008 0.00000 -0.00004 -0.00003 2.54511 R2 2.74852 0.00013 0.00000 0.00000 0.00001 2.74853 R3 2.05533 -0.00001 0.00001 -0.00002 -0.00001 2.05532 R4 2.79356 -0.00004 0.00001 0.00000 0.00001 2.79357 R5 2.06246 0.00001 0.00003 0.00001 0.00004 2.06250 R6 2.81313 -0.00036 0.00005 -0.00002 0.00003 2.81316 R7 2.48943 0.00025 -0.00003 0.00002 -0.00001 2.48942 R8 2.80539 -0.00010 -0.00007 -0.00001 -0.00009 2.80531 R9 2.47898 -0.00046 -0.00003 0.00003 -0.00001 2.47898 R10 2.54586 0.00003 0.00000 -0.00002 -0.00002 2.54584 R11 2.05651 0.00001 0.00002 0.00002 0.00004 2.05654 R12 2.06243 -0.00001 0.00000 -0.00002 -0.00003 2.06240 R13 1.98854 0.00000 -0.00001 -0.00001 -0.00002 1.98852 R14 4.44086 -0.05902 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06868 0.00000 0.00000 0.00000 3.81597 R16 1.97980 0.00000 0.00000 0.00001 0.00001 1.97980 R17 2.87821 0.00002 -0.00007 -0.00007 -0.00014 2.87806 R18 2.72750 -0.00006 -0.00003 -0.00006 -0.00009 2.72741 A1 2.09489 0.00005 -0.00002 -0.00001 -0.00004 2.09485 A2 2.13448 -0.00002 0.00000 0.00000 0.00001 2.13449 A3 2.05378 -0.00002 0.00002 0.00001 0.00003 2.05381 A4 2.14778 -0.00011 0.00004 0.00000 0.00005 2.14783 A5 2.12125 0.00006 0.00001 -0.00002 0.00000 2.12125 A6 2.01391 0.00005 -0.00006 0.00001 -0.00005 2.01386 A7 2.01095 -0.00001 -0.00006 0.00001 -0.00006 2.01089 A8 2.09811 0.00053 0.00001 0.00000 0.00000 2.09812 A9 2.17324 -0.00051 0.00006 -0.00001 0.00006 2.17330 A10 2.04544 0.00030 -0.00001 -0.00004 -0.00005 2.04538 A11 2.24307 -0.00122 -0.00013 0.00003 -0.00009 2.24298 A12 1.99445 0.00093 0.00014 0.00001 0.00014 1.99459 A13 2.11552 -0.00021 0.00005 0.00002 0.00007 2.11560 A14 2.04305 0.00011 -0.00004 0.00001 -0.00003 2.04302 A15 2.12461 0.00010 -0.00001 -0.00004 -0.00005 2.12456 A16 2.11295 -0.00001 -0.00004 -0.00001 -0.00005 2.11291 A17 2.05014 0.00000 0.00002 0.00001 0.00003 2.05017 A18 2.12008 0.00000 0.00001 0.00001 0.00002 2.12010 A19 2.34471 0.00002 0.00009 0.00005 0.00013 2.34484 A20 2.02500 -0.00161 0.00003 -0.00003 0.00000 2.02500 A21 2.74521 0.00079 0.00001 -0.00009 -0.00008 2.74513 A22 1.51297 0.00081 -0.00004 0.00012 0.00008 1.51306 A23 2.03663 -0.00094 0.00030 -0.00001 0.00029 2.03693 A24 2.11142 0.00005 0.00030 0.00012 0.00042 2.11184 D1 -0.00888 0.00000 0.00004 0.00007 0.00010 -0.00877 D2 -3.12539 -0.00001 0.00012 -0.00005 0.00006 -3.12533 D3 3.12368 0.00001 0.00002 0.00013 0.00015 3.12383 D4 0.00716 0.00000 0.00010 0.00001 0.00011 0.00728 D5 -0.09546 0.00001 -0.00010 -0.00007 -0.00017 -0.09563 D6 3.04123 0.00001 -0.00007 -0.00018 -0.00025 3.04097 D7 3.05476 0.00000 -0.00008 -0.00014 -0.00022 3.05454 D8 -0.09174 0.00000 -0.00006 -0.00024 -0.00030 -0.09204 D9 0.20893 -0.00003 0.00008 0.00003 0.00011 0.20904 D10 -2.88957 0.00000 0.00000 0.00004 0.00003 -2.88953 D11 -2.95632 -0.00002 0.00001 0.00014 0.00015 -2.95617 D12 0.22836 0.00001 -0.00008 0.00015 0.00007 0.22844 D13 -0.30377 -0.00003 -0.00015 -0.00011 -0.00026 -0.30402 D14 2.81312 0.00007 -0.00019 -0.00020 -0.00039 2.81273 D15 2.79263 -0.00002 -0.00006 -0.00011 -0.00017 2.79245 D16 -0.37367 0.00007 -0.00010 -0.00021 -0.00031 -0.37398 D17 -0.01682 -0.00001 -0.00016 0.00000 -0.00016 -0.01697 D18 -3.11109 0.00000 -0.00025 0.00001 -0.00024 -3.11133 D19 0.22206 0.00001 0.00011 0.00011 0.00022 0.22228 D20 -2.92368 0.00003 0.00007 0.00020 0.00026 -2.92341 D21 -2.89833 -0.00004 0.00015 0.00019 0.00034 -2.89799 D22 0.23912 -0.00003 0.00011 0.00028 0.00038 0.23950 D23 0.02724 -0.00021 0.00010 0.00029 0.00038 0.02762 D24 -3.11156 -0.00013 -0.00018 0.00019 0.00000 -3.11155 D25 -3.13846 -0.00012 0.00005 0.00019 0.00025 -3.13821 D26 0.00593 -0.00005 -0.00023 0.00009 -0.00013 0.00580 D27 -0.01739 0.00001 0.00002 -0.00002 0.00000 -0.01739 D28 3.12930 0.00002 -0.00001 0.00009 0.00009 3.12939 D29 3.12854 0.00000 0.00007 -0.00011 -0.00004 3.12850 D30 -0.00795 0.00000 0.00004 0.00000 0.00004 -0.00791 D31 0.76730 -0.00043 -0.00024 -0.00017 -0.00041 0.76688 D32 -2.37538 -0.00046 -0.00013 -0.00013 -0.00027 -2.37565 D33 1.02897 0.00000 0.00041 0.00002 0.00044 1.02941 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.564420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4545 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4886 -DE/DX = -0.0004 ! ! R7 R(3,10) 1.3174 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.4845 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3118 -DE/DX = -0.0005 ! ! R10 R(5,6) 1.3472 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0914 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0523 -DE/DX = 0.0 ! ! R14 R(10,15) 2.35 -DE/DX = -0.059 ! ! R15 R(11,14) 2.0193 -DE/DX = -0.0687 ! ! R16 R(11,16) 1.0477 -DE/DX = 0.0 ! ! R17 R(14,15) 1.5231 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4433 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.0282 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.2967 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0587 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 121.5388 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 115.3883 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 115.2188 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2131 -DE/DX = 0.0005 ! ! A9 A(4,3,10) 124.5176 -DE/DX = -0.0005 ! ! A10 A(3,4,5) 117.1948 -DE/DX = 0.0003 ! ! A11 A(3,4,11) 128.5184 -DE/DX = -0.0012 ! ! A12 A(5,4,11) 114.2734 -DE/DX = 0.0009 ! ! A13 A(4,5,6) 121.2105 -DE/DX = -0.0002 ! ! A14 A(4,5,12) 117.0582 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.7309 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.0634 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.4643 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.4717 -DE/DX = 0.0 ! ! A19 A(3,10,7) 134.3417 -DE/DX = 0.0 ! ! A20 A(4,11,14) 116.024 -DE/DX = -0.0016 ! ! A21 A(4,11,16) 157.2889 -DE/DX = 0.0008 ! ! A22 A(14,11,16) 86.687 -DE/DX = 0.0008 ! ! A23 A(11,14,15) 116.6906 -DE/DX = -0.0009 ! ! A24 A(14,15,17) 120.9753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5087 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.0716 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9734 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4105 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -5.4696 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 174.2496 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 175.0247 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -5.2561 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 11.9709 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -165.5599 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -169.3849 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 13.0843 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -17.4045 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 161.1801 -DE/DX = 0.0001 ! ! D15 D(10,3,4,5) 160.0057 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -21.4097 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) -0.9635 -DE/DX = 0.0 ! ! D18 D(4,3,10,7) -178.2522 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 12.7233 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -167.5143 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -166.0619 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) 13.7006 -DE/DX = 0.0 ! ! D23 D(3,4,11,14) 1.5605 -DE/DX = -0.0002 ! ! D24 D(3,4,11,16) -178.279 -DE/DX = -0.0001 ! ! D25 D(5,4,11,14) -179.8206 -DE/DX = -0.0001 ! ! D26 D(5,4,11,16) 0.3399 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.9964 -DE/DX = 0.0 ! ! D28 D(4,5,6,13) 179.2957 -DE/DX = 0.0 ! ! D29 D(12,5,6,1) 179.2524 -DE/DX = 0.0 ! ! D30 D(12,5,6,13) -0.4556 -DE/DX = 0.0 ! ! D31 D(4,11,14,15) 43.9629 -DE/DX = -0.0004 ! ! D32 D(16,11,14,15) -136.0991 -DE/DX = -0.0005 ! ! D33 D(11,14,15,17) 58.9558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270655 -0.853347 -0.013177 2 6 0 -2.087201 -1.447347 0.232897 3 6 0 -0.790883 -0.750399 0.094490 4 6 0 -0.878953 0.727009 -0.065413 5 6 0 -2.193955 1.289131 -0.463758 6 6 0 -3.313484 0.540670 -0.425879 7 1 0 0.570119 -2.460998 0.139688 8 1 0 -4.216463 -1.382765 0.076904 9 1 0 -2.025435 -2.495900 0.529367 10 6 0 0.332228 -1.438415 0.068618 11 6 0 0.056929 1.626488 0.124161 12 1 0 -2.211588 2.329600 -0.782215 13 1 0 -4.284197 0.952807 -0.706937 14 8 0 1.869914 0.918776 0.662590 15 16 0 2.381308 -0.299554 -0.094991 16 1 0 0.482874 2.582386 0.173434 17 8 0 2.557127 -0.263874 -1.527129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.484242 1.478288 0.000000 4 C 2.867140 2.505330 1.488644 0.000000 5 C 2.439778 2.825781 2.537703 1.484550 0.000000 6 C 1.454456 2.426926 2.881173 2.468116 1.347210 7 H 4.166468 2.845615 2.186440 3.507887 4.697629 8 H 1.087636 2.135945 3.483504 3.950997 3.394390 9 H 2.131409 1.091408 2.181745 3.472078 3.916779 10 C 3.650995 2.425017 1.317351 2.484751 3.755601 11 C 4.152259 3.749344 2.523739 1.311821 2.350731 12 H 3.441539 3.912960 3.503343 2.204091 1.088256 13 H 2.184207 3.386859 3.968178 3.472495 2.131047 14 O 5.479281 4.630544 3.191977 2.850093 4.233303 15 S 5.679618 4.625204 3.209666 3.418188 4.857256 16 H 5.091961 4.779913 3.568773 2.313881 3.040384 17 O 6.050006 5.105691 3.751736 3.863303 5.110319 6 7 8 9 10 6 C 0.000000 7 H 4.940875 0.000000 8 H 2.183521 4.906924 0.000000 9 H 3.433995 2.624875 2.498879 0.000000 10 C 4.177622 1.052292 4.549040 2.624717 0.000000 11 C 3.583466 4.119605 5.226827 4.636217 3.077744 12 H 2.131060 5.615838 4.305724 5.004033 4.625242 13 H 1.091391 5.994599 2.464526 4.303955 5.256502 14 O 5.309928 3.658656 6.533307 5.181843 2.876392 15 S 5.765944 2.829721 6.688309 4.963179 2.350000 16 H 4.352024 5.044251 6.149432 5.675146 4.024987 17 O 6.026949 3.399093 7.050274 5.496453 2.979283 11 12 13 14 15 11 C 0.000000 12 H 2.542057 0.000000 13 H 4.471012 2.489364 0.000000 14 O 2.019326 4.553740 6.304748 0.000000 15 S 3.026615 5.336612 6.809687 1.523082 0.000000 16 H 1.047663 2.870069 5.114249 2.220530 3.461456 17 O 3.542769 5.479202 6.996909 2.581819 1.443331 16 17 16 H 0.000000 17 O 3.910963 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 3.151913 -0.803630 -0.006843 2 6 0 1.981407 -1.417195 -0.266464 3 6 0 0.675377 -0.729150 -0.187621 4 6 0 0.745396 0.753500 -0.074003 5 6 0 2.043346 1.341495 0.342499 6 6 0 3.170273 0.603473 0.360808 7 1 0 -0.668145 -2.453890 -0.214813 8 1 0 4.104688 -1.326183 -0.052786 9 1 0 1.937663 -2.475431 -0.529893 10 6 0 -0.441700 -1.427195 -0.170760 11 6 0 -0.192866 1.636872 -0.319349 12 1 0 2.042426 2.391927 0.626917 13 1 0 4.128795 1.034286 0.655374 14 8 0 -1.983262 0.893801 -0.885036 15 16 0 -2.504898 -0.304229 -0.102477 16 1 0 -0.625926 2.586329 -0.412024 17 8 0 -2.721739 -0.223599 1.322193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2995653 0.6131396 0.5330418 ********************************************************************** 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 -- -1.14852 -1.10123 -1.04437 -1.01766 -0.99061 Alpha occ. eigenvalues -- -0.90423 -0.81961 -0.77895 -0.75618 -0.69916 Alpha occ. eigenvalues -- -0.64518 -0.61332 -0.59396 -0.55501 -0.54007 Alpha occ. eigenvalues -- -0.53265 -0.51798 -0.51507 -0.50530 -0.47913 Alpha occ. eigenvalues -- -0.45690 -0.43372 -0.42823 -0.41463 -0.40079 Alpha occ. eigenvalues -- -0.36874 -0.32942 -0.30438 Alpha virt. eigenvalues -- -0.04883 -0.03292 0.00241 0.02038 0.03292 Alpha virt. eigenvalues -- 0.03997 0.08114 0.08766 0.12707 0.13175 Alpha virt. eigenvalues -- 0.13787 0.15563 0.16434 0.18228 0.19126 Alpha virt. eigenvalues -- 0.19595 0.19932 0.20898 0.21358 0.21911 Alpha virt. eigenvalues -- 0.23043 0.24458 0.24616 0.25564 0.26420 Alpha virt. eigenvalues -- 0.26687 0.29968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.238935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.014992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.983524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.030149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.846803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842020 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852829 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.403250 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.876346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841536 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854519 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672573 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.787025 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801746 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.653775 Mulliken charges: 1 1 C -0.238935 2 C -0.067056 3 C -0.014992 4 C 0.016476 5 C -0.232921 6 C -0.030149 7 H 0.153197 8 H 0.157980 9 H 0.147171 10 C -0.403250 11 C 0.123654 12 H 0.158464 13 H 0.145481 14 O -0.672573 15 S 1.212975 16 H 0.198254 17 O -0.653775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080955 2 C 0.080115 3 C -0.014992 4 C 0.016476 5 C -0.074457 6 C 0.115331 10 C -0.250053 11 C 0.321908 14 O -0.672573 15 S 1.212975 17 O -0.653775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7071 Y= 0.5899 Z= -1.7886 Tot= 3.2978 N-N= 3.132055023926D+02 E-N=-5.579814024745D+02 KE=-3.236965763495D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H6O2S1|CJC415|26-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-3.2706545914,-0.8533470067,-0.01317 72597|C,-2.087201205,-1.4473472432,0.2328970223|C,-0.7908825715,-0.750 3990652,0.0944895412|C,-0.8789531165,0.7270093669,-0.0654134102|C,-2.1 939547042,1.2891312448,-0.4637581314|C,-3.3134836869,0.5406702428,-0.4 258791329|H,0.5701190559,-2.4609982497,0.1396877889|H,-4.2164633887,-1 .3827645134,0.0769036025|H,-2.0254352069,-2.495899549,0.5293672856|C,0 .3322284715,-1.4384154208,0.0686179184|C,0.0569291018,1.6264878609,0.1 241609454|H,-2.2115884814,2.329600282,-0.7822146479|H,-4.2841969465,0. 9528067393,-0.706936901|O,1.8699139242,0.9187756383,0.662589722|S,2.38 1307942,-0.2995539359,-0.0949905295|H,0.4828742138,2.5823857912,0.1734 336744|O,2.5571270796,-0.2638738622,-1.5271287079||Version=EM64W-G09Re vD.01|State=1-A|HF=0.1349639|RMSD=7.724e-009|RMSF=1.795e-002|Dipole=-1 .0470772,0.2454059,0.725781|PG=C01 [X(C8H6O2S1)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:59:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2706545914,-0.8533470067,-0.0131772597 C,0,-2.087201205,-1.4473472432,0.2328970223 C,0,-0.7908825715,-0.7503990652,0.0944895412 C,0,-0.8789531165,0.7270093669,-0.0654134102 C,0,-2.1939547042,1.2891312448,-0.4637581314 C,0,-3.3134836869,0.5406702428,-0.4258791329 H,0,0.5701190559,-2.4609982497,0.1396877889 H,0,-4.2164633887,-1.3827645134,0.0769036025 H,0,-2.0254352069,-2.495899549,0.5293672856 C,0,0.3322284715,-1.4384154208,0.0686179184 C,0,0.0569291018,1.6264878609,0.1241609454 H,0,-2.2115884814,2.329600282,-0.7822146479 H,0,-4.2841969465,0.9528067393,-0.706936901 O,0,1.8699139242,0.9187756383,0.662589722 S,0,2.381307942,-0.2995539359,-0.0949905295 H,0,0.4828742138,2.5823857912,0.1734336744 O,0,2.5571270796,-0.2638738622,-1.5271287079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4545 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4783 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4886 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3174 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4845 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3118 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3472 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0523 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.35 frozen, calculate D2E/DX2 analyt! ! R15 R(11,14) 2.0193 frozen, calculate D2E/DX2 analyt! ! R16 R(11,16) 1.0477 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.5231 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4433 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0282 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.2967 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6731 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.0587 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5388 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 115.3883 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2188 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2131 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.5176 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1948 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 128.5184 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 114.2734 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.2105 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0582 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.7309 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0634 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.4643 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4717 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 134.3417 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 116.024 calculate D2E/DX2 analytically ! ! A21 A(4,11,16) 157.2889 calculate D2E/DX2 analytically ! ! A22 A(14,11,16) 86.687 calculate D2E/DX2 analytically ! ! A23 A(11,14,15) 116.6906 calculate D2E/DX2 analytically ! ! A24 A(14,15,17) 120.9753 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.0716 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9734 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4105 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -5.4696 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 174.2496 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 175.0247 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -5.2561 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 11.9709 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -165.5599 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -169.3849 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 13.0843 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -17.4045 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 161.1801 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 160.0057 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -21.4097 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.9635 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,7) -178.2522 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 12.7233 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -167.5143 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -166.0619 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) 13.7006 calculate D2E/DX2 analytically ! ! D23 D(3,4,11,14) 1.5605 calculate D2E/DX2 analytically ! ! D24 D(3,4,11,16) -178.279 calculate D2E/DX2 analytically ! ! D25 D(5,4,11,14) -179.8206 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,16) 0.3399 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.9964 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,13) 179.2957 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,1) 179.2524 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,13) -0.4556 calculate D2E/DX2 analytically ! ! D31 D(4,11,14,15) 43.9629 calculate D2E/DX2 analytically ! ! D32 D(16,11,14,15) -136.0991 calculate D2E/DX2 analytically ! ! D33 D(11,14,15,17) 58.9558 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 -3.270655 -0.853347 -0.013177 2 6 0 -2.087201 -1.447347 0.232897 3 6 0 -0.790883 -0.750399 0.094490 4 6 0 -0.878953 0.727009 -0.065413 5 6 0 -2.193955 1.289131 -0.463758 6 6 0 -3.313484 0.540670 -0.425879 7 1 0 0.570119 -2.460998 0.139688 8 1 0 -4.216463 -1.382765 0.076904 9 1 0 -2.025435 -2.495900 0.529367 10 6 0 0.332228 -1.438415 0.068618 11 6 0 0.056929 1.626488 0.124161 12 1 0 -2.211588 2.329600 -0.782215 13 1 0 -4.284197 0.952807 -0.706937 14 8 0 1.869914 0.918776 0.662590 15 16 0 2.381308 -0.299554 -0.094991 16 1 0 0.482874 2.582386 0.173434 17 8 0 2.557127 -0.263874 -1.527129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.484242 1.478288 0.000000 4 C 2.867140 2.505330 1.488644 0.000000 5 C 2.439778 2.825781 2.537703 1.484550 0.000000 6 C 1.454456 2.426926 2.881173 2.468116 1.347210 7 H 4.166468 2.845615 2.186440 3.507887 4.697629 8 H 1.087636 2.135945 3.483504 3.950997 3.394390 9 H 2.131409 1.091408 2.181745 3.472078 3.916779 10 C 3.650995 2.425017 1.317351 2.484751 3.755601 11 C 4.152259 3.749344 2.523739 1.311821 2.350731 12 H 3.441539 3.912960 3.503343 2.204091 1.088256 13 H 2.184207 3.386859 3.968178 3.472495 2.131047 14 O 5.479281 4.630544 3.191977 2.850093 4.233303 15 S 5.679618 4.625204 3.209666 3.418188 4.857256 16 H 5.091961 4.779913 3.568773 2.313881 3.040384 17 O 6.050006 5.105691 3.751736 3.863303 5.110319 6 7 8 9 10 6 C 0.000000 7 H 4.940875 0.000000 8 H 2.183521 4.906924 0.000000 9 H 3.433995 2.624875 2.498879 0.000000 10 C 4.177622 1.052292 4.549040 2.624717 0.000000 11 C 3.583466 4.119605 5.226827 4.636217 3.077744 12 H 2.131060 5.615838 4.305724 5.004033 4.625242 13 H 1.091391 5.994599 2.464526 4.303955 5.256502 14 O 5.309928 3.658656 6.533307 5.181843 2.876392 15 S 5.765944 2.829721 6.688309 4.963179 2.350000 16 H 4.352024 5.044251 6.149432 5.675146 4.024987 17 O 6.026949 3.399093 7.050274 5.496453 2.979283 11 12 13 14 15 11 C 0.000000 12 H 2.542057 0.000000 13 H 4.471012 2.489364 0.000000 14 O 2.019326 4.553740 6.304748 0.000000 15 S 3.026615 5.336612 6.809687 1.523082 0.000000 16 H 1.047663 2.870069 5.114249 2.220530 3.461456 17 O 3.542769 5.479202 6.996909 2.581819 1.443331 16 17 16 H 0.000000 17 O 3.910963 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 3.151913 -0.803630 -0.006843 2 6 0 1.981407 -1.417195 -0.266464 3 6 0 0.675377 -0.729150 -0.187621 4 6 0 0.745396 0.753500 -0.074003 5 6 0 2.043346 1.341495 0.342499 6 6 0 3.170273 0.603473 0.360808 7 1 0 -0.668145 -2.453890 -0.214813 8 1 0 4.104688 -1.326183 -0.052786 9 1 0 1.937663 -2.475431 -0.529893 10 6 0 -0.441700 -1.427195 -0.170760 11 6 0 -0.192866 1.636872 -0.319349 12 1 0 2.042426 2.391927 0.626917 13 1 0 4.128795 1.034286 0.655374 14 8 0 -1.983262 0.893801 -0.885036 15 16 0 -2.504898 -0.304229 -0.102477 16 1 0 -0.625926 2.586329 -0.412024 17 8 0 -2.721739 -0.223599 1.322193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2995653 0.6131396 0.5330418 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 313.2055023926 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. 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) = 0.134963864410 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0042 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=3.47D-01 Max=5.21D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=6.57D-02 Max=3.99D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=2.01D-02 Max=1.89D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=7.11D-03 Max=7.07D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.89D-03 Max=2.67D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=7.01D-04 Max=9.14D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.84D-04 Max=1.98D-03 NDo= 54 LinEq1: Iter= 7 NonCon= 54 RMS=5.48D-05 Max=3.75D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 54 RMS=1.55D-05 Max=8.00D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 44 RMS=2.87D-06 Max=3.13D-05 NDo= 54 LinEq1: Iter= 10 NonCon= 19 RMS=6.72D-07 Max=5.22D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 3 RMS=1.65D-07 Max=1.30D-06 NDo= 54 LinEq1: Iter= 12 NonCon= 3 RMS=3.20D-08 Max=2.90D-07 NDo= 54 LinEq1: Iter= 13 NonCon= 0 RMS=5.49D-09 Max=3.74D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 119.78 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 -- -1.14852 -1.10123 -1.04437 -1.01766 -0.99061 Alpha occ. eigenvalues -- -0.90423 -0.81961 -0.77895 -0.75618 -0.69916 Alpha occ. eigenvalues -- -0.64518 -0.61332 -0.59396 -0.55501 -0.54007 Alpha occ. eigenvalues -- -0.53265 -0.51798 -0.51507 -0.50530 -0.47913 Alpha occ. eigenvalues -- -0.45690 -0.43372 -0.42823 -0.41463 -0.40079 Alpha occ. eigenvalues -- -0.36874 -0.32942 -0.30438 Alpha virt. eigenvalues -- -0.04883 -0.03292 0.00241 0.02038 0.03292 Alpha virt. eigenvalues -- 0.03997 0.08114 0.08766 0.12707 0.13175 Alpha virt. eigenvalues -- 0.13787 0.15563 0.16434 0.18228 0.19126 Alpha virt. eigenvalues -- 0.19595 0.19932 0.20898 0.21358 0.21911 Alpha virt. eigenvalues -- 0.23043 0.24458 0.24616 0.25564 0.26420 Alpha virt. eigenvalues -- 0.26687 0.29968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.238935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.014992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.983524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.030149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.846803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842020 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852829 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.403250 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.876346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841536 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854519 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.672573 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.787026 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801746 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.653775 Mulliken charges: 1 1 C -0.238935 2 C -0.067056 3 C -0.014992 4 C 0.016476 5 C -0.232921 6 C -0.030149 7 H 0.153197 8 H 0.157980 9 H 0.147171 10 C -0.403250 11 C 0.123654 12 H 0.158464 13 H 0.145481 14 O -0.672573 15 S 1.212974 16 H 0.198254 17 O -0.653775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080955 2 C 0.080115 3 C -0.014992 4 C 0.016476 5 C -0.074457 6 C 0.115331 10 C -0.250053 11 C 0.321908 14 O -0.672573 15 S 1.212974 17 O -0.653775 APT charges: 1 1 C -0.517543 2 C 0.100715 3 C -0.293402 4 C 0.031481 5 C -0.314178 6 C 0.112960 7 H 0.149936 8 H 0.209960 9 H 0.162609 10 C -0.364547 11 C 0.206165 12 H 0.189630 13 H 0.181316 14 O -0.813595 15 S 1.466929 16 H 0.238106 17 O -0.746513 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.307584 2 C 0.263324 3 C -0.293402 4 C 0.031481 5 C -0.124548 6 C 0.294276 10 C -0.214610 11 C 0.444271 14 O -0.813595 15 S 1.466929 17 O -0.746513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7071 Y= 0.5899 Z= -1.7886 Tot= 3.2978 N-N= 3.132055023926D+02 E-N=-5.579814024773D+02 KE=-3.236965763669D+01 Exact polarizability: 193.682 -0.313 120.235 -0.076 0.422 45.416 Approx polarizability: 139.002 -0.714 105.036 1.214 -2.574 42.096 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 --- -445.7483 -0.0459 -0.0194 -0.0098 27.4941 32.7806 Low frequencies --- 43.1541 63.8789 75.8753 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 486.0400535 52.0993259 26.4936713 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 -- -445.7407 56.3258 69.0949 Red. masses -- 12.6244 9.1605 5.5985 Frc consts -- 1.4778 0.0171 0.0157 IR Inten -- 55.8955 24.8626 33.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.15 0.03 0.00 -0.08 -0.09 0.12 2 6 0.06 0.01 -0.01 0.15 -0.03 0.11 -0.14 -0.03 0.21 3 6 0.08 -0.02 -0.01 0.13 -0.07 0.05 -0.08 0.10 0.05 4 6 0.13 -0.01 0.04 0.06 -0.06 -0.01 0.03 0.10 -0.01 5 6 0.12 0.01 0.06 0.07 0.02 -0.18 0.11 0.06 -0.19 6 6 0.09 -0.03 0.01 0.11 0.07 -0.18 0.05 -0.03 -0.13 7 1 0.07 -0.03 -0.04 0.10 -0.08 0.10 -0.07 0.13 -0.05 8 1 0.06 -0.02 0.01 0.16 0.05 0.04 -0.13 -0.20 0.23 9 1 0.06 0.00 0.00 0.18 -0.07 0.24 -0.22 -0.07 0.38 10 6 0.14 -0.06 -0.02 0.17 -0.11 0.06 -0.13 0.16 -0.05 11 6 0.50 0.28 0.13 -0.01 -0.09 0.11 0.06 0.14 0.08 12 1 0.15 0.00 0.10 0.07 0.06 -0.31 0.22 0.11 -0.37 13 1 0.10 -0.03 0.01 0.11 0.16 -0.32 0.11 -0.05 -0.27 14 8 -0.56 -0.22 -0.16 0.11 0.10 0.17 -0.08 0.09 0.09 15 16 -0.17 0.04 0.00 -0.17 0.12 -0.03 0.08 -0.08 -0.06 16 1 -0.26 -0.11 -0.09 0.10 -0.03 0.19 -0.01 0.11 0.08 17 8 0.00 0.01 0.01 -0.43 -0.17 -0.08 0.06 -0.24 -0.04 4 5 6 A A A Frequencies -- 128.7948 170.1540 214.5797 Red. masses -- 6.1741 4.9774 5.0068 Frc consts -- 0.0603 0.0849 0.1358 IR Inten -- 44.8682 6.3747 18.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.27 0.02 0.06 -0.12 0.00 -0.05 0.12 2 6 0.08 -0.04 0.06 0.00 -0.04 0.20 0.02 0.01 -0.09 3 6 0.06 -0.06 -0.17 -0.02 -0.08 0.15 0.02 0.03 -0.12 4 6 -0.04 -0.07 -0.14 -0.07 -0.08 0.20 0.01 0.02 -0.01 5 6 -0.07 0.01 -0.15 -0.06 -0.01 0.07 0.05 0.03 -0.15 6 6 -0.06 0.03 0.11 0.01 0.09 -0.23 0.02 -0.02 0.01 7 1 0.05 -0.08 -0.32 -0.02 -0.08 -0.27 0.08 0.00 -0.05 8 1 0.04 -0.01 0.52 0.04 0.10 -0.22 -0.02 -0.10 0.29 9 1 0.15 -0.05 0.10 0.02 -0.10 0.42 0.02 0.03 -0.19 10 6 0.09 -0.10 -0.26 -0.02 -0.09 -0.11 0.03 0.01 -0.04 11 6 -0.09 -0.07 -0.02 -0.05 -0.07 0.17 -0.09 -0.01 0.30 12 1 -0.09 0.06 -0.33 -0.09 -0.03 0.15 0.12 0.09 -0.36 13 1 -0.11 0.09 0.17 0.05 0.17 -0.48 0.03 -0.01 -0.02 14 8 -0.06 0.09 0.05 0.00 0.02 -0.04 -0.01 -0.06 0.03 15 16 -0.10 0.11 0.04 -0.03 0.01 -0.08 0.03 -0.13 -0.01 16 1 -0.02 -0.03 0.08 -0.02 -0.05 0.22 -0.22 -0.03 0.61 17 8 0.25 -0.05 0.09 0.19 0.13 -0.04 -0.09 0.30 -0.04 7 8 9 A A A Frequencies -- 284.7811 315.9601 365.8549 Red. masses -- 4.2709 9.0011 6.9253 Frc consts -- 0.2041 0.5294 0.5461 IR Inten -- 1.0071 90.5744 43.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.05 -0.04 0.02 0.06 0.02 -0.12 2 6 0.03 -0.02 -0.08 -0.09 0.08 -0.11 0.01 0.05 0.05 3 6 0.02 -0.05 0.04 -0.04 0.13 0.04 0.00 0.05 0.15 4 6 -0.06 -0.04 -0.06 0.07 0.11 0.10 0.09 0.06 -0.05 5 6 -0.06 -0.02 -0.08 0.13 0.07 -0.06 0.13 0.01 -0.04 6 6 -0.06 -0.02 0.04 0.07 -0.04 0.01 0.09 -0.05 0.17 7 1 0.02 -0.09 0.73 0.05 0.07 0.16 0.10 0.02 0.00 8 1 0.03 0.04 -0.08 -0.10 -0.12 0.03 0.06 0.05 -0.45 9 1 0.05 0.02 -0.21 -0.14 0.13 -0.29 -0.03 0.07 -0.03 10 6 0.05 -0.08 0.34 -0.03 0.09 0.11 -0.01 0.05 -0.01 11 6 -0.06 0.01 0.13 -0.09 -0.04 0.17 -0.01 -0.06 -0.15 12 1 -0.05 0.00 -0.16 0.24 0.12 -0.25 0.14 0.01 -0.05 13 1 -0.10 -0.01 0.14 0.11 -0.11 -0.03 0.04 -0.18 0.49 14 8 -0.11 0.14 -0.01 0.30 -0.29 -0.23 -0.01 0.09 0.27 15 16 0.03 0.04 -0.09 -0.23 0.09 -0.01 -0.21 -0.15 -0.10 16 1 -0.05 0.03 0.31 -0.21 -0.08 0.30 0.07 -0.03 -0.36 17 8 0.15 -0.05 -0.07 0.19 -0.16 0.05 0.14 0.13 -0.04 10 11 12 A A A Frequencies -- 393.5171 417.7825 426.5470 Red. masses -- 4.4687 3.7019 3.0479 Frc consts -- 0.4077 0.3807 0.3267 IR Inten -- 18.2027 12.2520 23.3648 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.09 0.04 -0.01 0.00 0.02 -0.11 0.15 2 6 0.07 -0.07 0.14 0.04 0.02 -0.08 0.01 0.04 -0.12 3 6 0.13 0.10 -0.08 0.03 -0.03 0.23 0.03 0.08 0.00 4 6 0.02 0.10 -0.13 -0.01 -0.03 0.19 -0.05 0.07 0.14 5 6 0.02 -0.08 0.10 0.07 0.03 -0.14 0.01 -0.04 0.11 6 6 0.04 -0.09 -0.01 0.03 -0.03 0.10 0.04 -0.03 -0.15 7 1 0.01 0.23 0.16 -0.14 0.10 -0.37 0.16 -0.03 0.01 8 1 0.13 -0.06 -0.14 0.06 0.04 -0.19 -0.03 -0.22 0.48 9 1 -0.04 -0.13 0.44 0.05 0.11 -0.42 -0.06 0.08 -0.27 10 6 0.05 0.23 0.01 -0.04 0.07 -0.07 0.11 -0.02 0.06 11 6 -0.24 -0.11 0.03 -0.09 -0.17 -0.03 -0.08 -0.02 -0.13 12 1 0.02 -0.16 0.39 0.15 0.13 -0.51 0.08 -0.05 0.15 13 1 0.01 -0.10 0.11 0.02 -0.04 0.13 0.12 0.07 -0.53 14 8 -0.12 0.01 -0.11 -0.14 0.05 -0.10 -0.05 0.06 0.04 15 16 -0.01 0.01 0.02 0.06 0.04 0.02 -0.03 -0.02 -0.02 16 1 -0.32 -0.12 0.22 -0.06 -0.16 -0.16 -0.04 -0.01 -0.30 17 8 -0.02 -0.02 0.02 -0.04 -0.03 0.01 0.03 0.01 -0.02 13 14 15 A A A Frequencies -- 449.0114 545.3293 561.2886 Red. masses -- 4.6306 6.8861 5.7954 Frc consts -- 0.5501 1.2065 1.0757 IR Inten -- 17.6502 3.3989 2.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.10 0.08 0.09 0.02 0.28 -0.05 0.04 2 6 0.06 0.01 -0.08 -0.09 0.34 0.08 0.17 0.12 0.00 3 6 -0.01 -0.13 -0.12 -0.26 0.02 -0.06 0.00 -0.04 0.09 4 6 0.12 -0.16 -0.02 -0.01 0.01 -0.10 -0.23 -0.04 0.00 5 6 0.03 0.01 0.08 0.15 -0.23 0.00 -0.15 -0.27 -0.10 6 6 0.11 0.14 -0.05 0.34 0.04 0.05 -0.01 -0.06 -0.02 7 1 -0.44 0.25 0.23 0.01 -0.29 0.12 -0.27 0.19 -0.08 8 1 0.00 0.06 0.31 -0.09 -0.20 -0.05 0.28 -0.02 0.02 9 1 0.20 0.01 -0.13 -0.04 0.30 0.11 0.15 0.17 -0.20 10 6 -0.26 0.23 0.08 -0.09 -0.27 -0.01 -0.14 0.17 -0.01 11 6 0.09 -0.20 0.00 -0.11 -0.05 0.01 0.03 0.26 0.01 12 1 -0.14 -0.01 0.14 0.03 -0.25 0.14 -0.10 -0.24 -0.13 13 1 0.13 0.20 -0.25 0.29 0.08 0.09 -0.14 0.24 -0.01 14 8 -0.04 0.03 0.02 -0.06 0.04 -0.06 0.08 -0.06 0.00 15 16 -0.04 -0.02 -0.02 0.04 0.03 0.02 -0.03 -0.03 0.00 16 1 0.11 -0.18 0.07 -0.16 -0.06 0.08 0.17 0.31 -0.04 17 8 0.03 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 684.1103 693.6538 769.5994 Red. masses -- 3.4830 1.3173 3.3800 Frc consts -- 0.9604 0.3735 1.1795 IR Inten -- 9.2720 24.5212 45.6236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.07 0.01 0.01 -0.02 -0.04 0.02 0.01 2 6 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.08 0.00 3 6 0.01 -0.02 0.29 0.00 0.00 -0.08 0.02 0.00 -0.01 4 6 0.09 0.02 -0.30 -0.01 0.00 0.03 -0.01 0.00 -0.01 5 6 -0.01 0.01 0.03 0.00 0.00 -0.02 0.03 0.00 0.03 6 6 -0.01 0.03 -0.07 0.00 0.00 0.01 0.05 0.03 0.03 7 1 0.00 0.00 -0.19 -0.02 0.01 0.08 0.14 -0.07 0.06 8 1 -0.03 -0.02 0.12 0.00 -0.01 0.03 0.00 0.08 -0.16 9 1 -0.01 0.10 -0.49 0.00 -0.04 0.16 0.06 -0.05 -0.10 10 6 0.00 -0.01 -0.06 0.00 0.01 0.02 0.02 -0.03 -0.01 11 6 -0.04 0.00 0.14 -0.04 -0.01 0.13 -0.01 0.07 0.03 12 1 -0.15 -0.13 0.54 0.02 0.02 -0.07 0.05 0.04 -0.12 13 1 0.01 0.02 -0.11 -0.01 -0.01 0.06 0.10 0.02 -0.15 14 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.20 -0.22 15 16 0.01 0.01 0.00 0.01 0.01 0.00 -0.07 -0.11 0.04 16 1 0.08 0.01 -0.35 0.22 0.00 -0.94 0.74 0.42 0.07 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.12 19 20 21 A A A Frequencies -- 781.3453 811.7119 825.9804 Red. masses -- 1.2555 2.3602 5.2385 Frc consts -- 0.4516 0.9162 2.1057 IR Inten -- 75.6229 4.5402 10.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 -0.02 0.01 0.00 0.26 -0.17 -0.01 2 6 -0.01 -0.03 0.06 -0.08 0.13 0.03 0.06 0.20 0.06 3 6 0.00 0.00 -0.03 0.03 0.13 0.01 -0.13 0.00 -0.03 4 6 0.00 0.01 -0.04 0.04 -0.14 -0.02 0.12 0.01 -0.01 5 6 -0.01 -0.03 0.07 -0.09 -0.09 -0.03 -0.01 0.25 0.07 6 6 0.00 -0.01 0.04 -0.06 -0.02 0.00 -0.25 -0.13 -0.08 7 1 0.00 -0.01 0.32 0.75 -0.08 -0.13 -0.05 -0.14 0.53 8 1 0.04 0.15 -0.54 -0.07 -0.06 -0.09 0.27 -0.11 0.03 9 1 0.03 0.07 -0.35 -0.17 0.13 0.01 -0.08 0.22 -0.08 10 6 0.01 0.01 -0.05 0.05 0.10 0.02 -0.12 -0.10 -0.08 11 6 -0.01 0.01 0.00 0.08 -0.12 0.02 0.06 -0.09 0.02 12 1 0.07 0.09 -0.36 -0.15 -0.06 -0.13 0.17 0.24 0.03 13 1 0.10 0.14 -0.49 -0.09 0.09 -0.07 -0.23 -0.12 -0.04 14 8 0.00 -0.03 0.03 -0.02 -0.01 0.00 0.01 0.06 -0.05 15 16 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 16 1 -0.11 -0.05 -0.08 0.40 0.01 0.08 0.08 -0.08 0.02 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.04 22 23 24 A A A Frequencies -- 861.9955 881.8915 926.2758 Red. masses -- 1.4228 1.5183 1.2719 Frc consts -- 0.6229 0.6957 0.6430 IR Inten -- 53.0934 1.1320 15.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 -0.03 0.09 0.02 0.01 -0.01 2 6 -0.01 -0.02 0.00 0.00 -0.02 0.07 0.03 -0.06 -0.01 3 6 0.02 0.01 0.04 -0.01 0.00 -0.09 -0.02 -0.02 0.00 4 6 -0.03 -0.02 0.06 -0.02 0.00 0.07 0.00 0.01 0.00 5 6 0.01 -0.02 -0.05 0.03 0.04 -0.11 0.00 -0.01 0.00 6 6 0.03 0.02 -0.03 0.00 0.01 -0.04 0.01 0.01 0.00 7 1 0.10 -0.04 0.88 0.07 -0.01 -0.20 0.72 -0.21 -0.03 8 1 -0.06 -0.04 0.15 0.06 0.13 -0.50 0.05 0.05 0.09 9 1 -0.01 0.01 -0.12 0.04 0.10 -0.41 0.11 -0.05 -0.04 10 6 0.02 0.03 -0.14 -0.01 0.00 0.05 -0.09 0.01 0.01 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.04 0.01 12 1 -0.08 -0.09 0.22 -0.12 -0.15 0.62 0.01 0.00 -0.03 13 1 -0.03 -0.06 0.27 -0.03 -0.04 0.15 -0.01 0.02 0.04 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.05 0.02 0.01 0.02 0.00 -0.03 -0.55 -0.23 -0.16 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 25 26 27 A A A Frequencies -- 937.1480 956.6920 979.7896 Red. masses -- 1.9028 1.4650 1.6848 Frc consts -- 0.9846 0.7900 0.9529 IR Inten -- 20.5793 4.8104 5.8927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 -0.02 0.05 0.01 0.04 -0.14 2 6 -0.04 0.07 0.01 0.02 0.03 -0.12 -0.01 -0.02 0.11 3 6 0.04 0.03 0.00 0.00 -0.01 0.04 0.00 0.00 -0.03 4 6 0.04 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.02 5 6 -0.06 -0.07 -0.05 0.02 0.03 -0.08 0.02 0.02 -0.08 6 6 -0.04 -0.01 -0.01 -0.02 -0.03 0.11 -0.03 -0.04 0.13 7 1 -0.51 0.17 0.02 0.08 -0.03 0.12 -0.04 0.01 -0.03 8 1 -0.07 -0.02 -0.09 0.04 0.08 -0.25 -0.05 -0.14 0.56 9 1 -0.10 0.06 0.03 -0.03 -0.16 0.61 0.03 0.11 -0.42 10 6 0.11 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 11 6 0.09 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.08 0.02 -0.08 -0.10 0.38 -0.06 -0.08 0.27 13 1 -0.09 0.07 0.01 0.10 0.14 -0.52 0.11 0.13 -0.55 14 8 0.06 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 16 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.64 -0.37 -0.20 -0.01 0.00 0.02 0.00 -0.01 -0.01 17 8 -0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1100.5726 1113.7393 1123.6454 Red. masses -- 2.1430 10.6870 2.2060 Frc consts -- 1.5293 7.8104 1.6410 IR Inten -- 23.2416 280.3284 13.7649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.04 0.05 -0.07 -0.02 0.02 0.02 0.00 2 6 0.02 0.08 0.02 -0.01 -0.07 -0.01 0.03 -0.12 -0.02 3 6 0.03 -0.06 0.00 -0.05 0.05 0.01 -0.12 0.12 0.00 4 6 0.04 0.05 0.01 0.06 0.02 0.02 0.14 0.11 0.04 5 6 0.02 -0.08 -0.02 -0.04 -0.02 -0.02 -0.04 -0.12 -0.04 6 6 -0.10 -0.15 -0.06 0.03 0.08 0.03 -0.03 0.01 -0.01 7 1 0.04 -0.01 0.02 -0.15 0.03 0.10 -0.10 -0.02 0.01 8 1 0.00 0.29 0.06 0.07 0.00 0.01 0.31 0.55 0.17 9 1 0.61 0.05 0.04 -0.36 -0.04 -0.03 -0.13 -0.08 -0.04 10 6 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.05 0.00 11 6 -0.01 0.00 0.00 0.05 0.02 0.02 0.01 -0.05 0.00 12 1 0.54 -0.11 0.10 -0.24 0.00 -0.03 0.17 -0.11 0.01 13 1 0.01 -0.33 -0.07 -0.14 0.40 0.08 -0.28 0.52 0.09 14 8 0.00 0.01 -0.01 0.04 0.12 -0.08 -0.02 -0.02 0.01 15 16 -0.01 -0.01 0.03 -0.07 -0.05 0.33 0.01 0.01 -0.02 16 1 0.04 0.03 0.01 -0.19 -0.10 -0.03 0.17 0.02 0.05 17 8 0.01 0.00 -0.06 0.10 -0.03 -0.59 -0.01 0.00 0.04 31 32 33 A A A Frequencies -- 1183.7927 1250.0713 1313.8465 Red. masses -- 1.1582 1.2399 2.2016 Frc consts -- 0.9563 1.1416 2.2391 IR Inten -- 1.3589 10.6139 10.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 -0.01 2 6 0.02 -0.01 0.00 -0.03 0.03 0.00 -0.04 -0.03 -0.01 3 6 -0.04 0.06 0.00 0.06 -0.07 -0.01 -0.08 0.15 0.02 4 6 -0.05 -0.06 -0.02 -0.07 -0.06 -0.03 -0.15 -0.15 -0.06 5 6 0.03 0.00 0.01 0.04 0.02 0.01 0.10 0.08 0.04 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 -0.01 7 1 -0.05 0.02 0.00 0.05 0.00 -0.01 -0.11 0.07 0.00 8 1 0.31 0.57 0.17 0.09 0.21 0.06 0.11 0.15 0.05 9 1 -0.26 0.02 -0.01 -0.61 0.05 -0.03 0.74 -0.07 0.04 10 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.02 0.00 11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 12 1 -0.20 0.01 -0.05 0.66 -0.01 0.13 0.21 0.05 0.05 13 1 0.28 -0.57 -0.10 -0.12 0.27 0.05 -0.19 0.43 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.04 -0.01 -0.04 -0.01 -0.01 -0.08 -0.08 -0.02 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1324.4363 1387.6507 1682.8281 Red. masses -- 1.7322 2.6688 9.3641 Frc consts -- 1.7902 3.0278 15.6241 IR Inten -- 16.1110 10.4014 106.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.02 -0.02 0.21 0.05 -0.27 -0.25 -0.09 2 6 0.11 -0.08 -0.01 0.15 -0.05 0.00 0.35 0.14 0.06 3 6 -0.09 0.12 0.01 -0.04 0.06 0.00 -0.22 -0.14 -0.01 4 6 -0.02 -0.04 -0.02 -0.04 -0.04 -0.01 -0.15 0.16 -0.03 5 6 -0.09 -0.01 -0.02 0.15 0.02 0.04 0.33 -0.19 0.02 6 6 -0.02 0.07 0.02 -0.04 -0.20 -0.06 -0.27 0.28 0.02 7 1 -0.06 0.01 0.00 -0.02 -0.01 0.00 0.24 0.13 -0.02 8 1 -0.25 -0.48 -0.15 -0.26 -0.30 -0.11 -0.19 -0.06 -0.03 9 1 -0.10 -0.04 -0.02 -0.52 0.02 -0.03 -0.03 0.14 0.06 10 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.14 0.11 0.00 11 6 0.03 -0.03 0.01 -0.01 0.01 0.00 0.10 -0.11 0.03 12 1 0.63 -0.03 0.12 -0.52 0.02 -0.11 -0.03 -0.13 -0.06 13 1 0.20 -0.38 -0.07 -0.23 0.26 0.03 -0.19 0.05 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.06 0.00 -0.02 0.00 -0.01 0.13 -0.14 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1749.3531 1753.3805 1795.2291 Red. masses -- 8.1535 9.4703 7.8498 Frc consts -- 14.7010 17.1541 14.9055 IR Inten -- 2.4555 30.1920 16.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.15 -0.05 0.37 0.19 0.08 -0.02 -0.01 0.00 2 6 0.17 0.09 0.04 -0.41 -0.15 -0.07 -0.01 -0.01 0.00 3 6 0.34 0.27 0.00 0.07 0.00 0.00 0.33 0.17 0.00 4 6 0.20 -0.26 0.05 -0.04 -0.01 -0.01 -0.34 0.34 -0.08 5 6 0.14 -0.09 0.00 0.39 -0.20 0.02 -0.02 -0.01 0.00 6 6 -0.13 0.14 0.01 -0.37 0.26 0.00 0.04 -0.01 0.00 7 1 -0.32 -0.27 0.00 -0.02 -0.01 0.00 -0.16 -0.27 -0.01 8 1 -0.12 0.01 -0.01 0.04 -0.26 -0.07 -0.01 0.02 0.00 9 1 0.08 0.10 0.03 0.06 -0.18 -0.05 0.06 -0.01 -0.01 10 6 -0.29 -0.20 0.00 0.00 -0.01 0.00 -0.27 -0.17 0.00 11 6 -0.17 0.18 -0.05 -0.02 0.01 0.00 0.27 -0.27 0.07 12 1 0.07 -0.09 0.00 -0.05 -0.18 -0.07 -0.08 0.00 -0.03 13 1 -0.11 0.04 -0.01 -0.05 -0.26 -0.08 0.03 0.01 0.00 14 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.22 0.26 -0.06 -0.01 0.02 -0.01 0.27 -0.43 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2740.2086 2743.0558 2753.3108 Red. masses -- 1.0699 1.0702 1.0756 Frc consts -- 4.7334 4.7446 4.8041 IR Inten -- 49.6602 78.1346 60.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 2 6 0.01 0.03 0.01 -0.01 -0.06 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 -0.06 -0.02 6 6 -0.05 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.00 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 8 1 -0.25 0.13 0.01 0.16 -0.09 -0.01 -0.31 0.17 0.01 9 1 -0.02 -0.45 -0.11 0.04 0.80 0.20 0.00 0.04 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 12 1 0.00 -0.45 -0.12 0.00 -0.21 -0.06 -0.01 0.78 0.21 13 1 0.61 0.27 0.19 0.43 0.19 0.13 0.38 0.16 0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.08 -0.17 0.02 17 8 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 -- 2762.3397 2765.3792 2793.9405 Red. masses -- 1.1000 1.0882 1.0937 Frc consts -- 4.9453 4.9032 5.0302 IR Inten -- 391.8196 183.0192 110.2032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.02 0.07 0.00 0.26 0.96 0.04 8 1 0.48 -0.26 -0.02 0.60 -0.33 -0.03 -0.03 0.02 0.00 9 1 -0.01 -0.17 -0.04 -0.01 -0.24 -0.06 0.00 0.05 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.00 11 6 -0.04 0.07 -0.01 0.02 -0.05 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.27 0.07 0.00 -0.01 0.00 13 1 0.10 0.04 0.03 0.26 0.11 0.08 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 -0.73 0.07 -0.22 0.49 -0.05 0.02 -0.04 0.00 17 8 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 166.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 784.818412943.442693385.74068 X 0.99999 -0.00187 0.00425 Y 0.00177 0.99971 0.02413 Z -0.00429 -0.02412 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11036 0.02943 0.02558 Rotational constants (GHZ): 2.29957 0.61314 0.53304 1 imaginary frequencies ignored. Zero-point vibrational energy 286182.6 (Joules/Mol) 68.39928 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.04 99.41 185.31 244.81 308.73 (Kelvin) 409.74 454.60 526.38 566.18 601.10 613.71 646.03 784.61 807.57 984.28 998.01 1107.28 1124.18 1167.87 1188.40 1240.22 1268.84 1332.70 1348.35 1376.46 1409.70 1583.48 1602.42 1616.67 1703.21 1798.57 1890.33 1905.57 1996.52 2421.21 2516.93 2522.72 2582.93 3942.54 3946.64 3961.40 3974.39 3978.76 4019.85 Zero-point correction= 0.109001 (Hartree/Particle) Thermal correction to Energy= 0.118986 Thermal correction to Enthalpy= 0.119930 Thermal correction to Gibbs Free Energy= 0.072898 Sum of electronic and zero-point Energies= 0.243965 Sum of electronic and thermal Energies= 0.253950 Sum of electronic and thermal Enthalpies= 0.254894 Sum of electronic and thermal Free Energies= 0.207862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.665 37.236 98.987 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.437 Vibrational 72.887 31.274 27.320 Vibration 1 0.596 1.975 4.582 Vibration 2 0.598 1.969 4.179 Vibration 3 0.611 1.924 2.964 Vibration 4 0.625 1.879 2.434 Vibration 5 0.645 1.819 2.004 Vibration 6 0.683 1.702 1.505 Vibration 7 0.703 1.643 1.331 Vibration 8 0.739 1.543 1.097 Vibration 9 0.761 1.484 0.987 Vibration 10 0.781 1.432 0.900 Vibration 11 0.788 1.412 0.870 Vibration 12 0.808 1.363 0.799 Vibration 13 0.900 1.150 0.554 Vibration 14 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.294532D-33 -33.530868 -77.207676 Total V=0 0.403734D+17 16.606095 38.236947 Vib (Bot) 0.349941D-47 -47.456005 -109.271490 Vib (Bot) 1 0.366774D+01 0.564398 1.299575 Vib (Bot) 2 0.298529D+01 0.474986 1.093696 Vib (Bot) 3 0.158335D+01 0.199576 0.459541 Vib (Bot) 4 0.118431D+01 0.073467 0.169164 Vib (Bot) 5 0.923891D+00 -0.034379 -0.079161 Vib (Bot) 6 0.673407D+00 -0.171722 -0.395405 Vib (Bot) 7 0.596386D+00 -0.224472 -0.516867 Vib (Bot) 8 0.499029D+00 -0.301874 -0.695091 Vib (Bot) 9 0.455071D+00 -0.341921 -0.787303 Vib (Bot) 10 0.421000D+00 -0.375718 -0.865122 Vib (Bot) 11 0.409585D+00 -0.387656 -0.892612 Vib (Bot) 12 0.382228D+00 -0.417677 -0.961737 Vib (Bot) 13 0.289064D+00 -0.539005 -1.241106 Vib (Bot) 14 0.276555D+00 -0.558218 -1.285344 Vib (V=0) 0.479686D+03 2.680957 6.173133 Vib (V=0) 1 0.420166D+01 0.623421 1.435480 Vib (V=0) 2 0.352687D+01 0.547389 1.260411 Vib (V=0) 3 0.216042D+01 0.334538 0.770301 Vib (V=0) 4 0.178554D+01 0.251768 0.579718 Vib (V=0) 5 0.155051D+01 0.190475 0.438585 Vib (V=0) 6 0.133874D+01 0.126695 0.291726 Vib (V=0) 7 0.127825D+01 0.106617 0.245494 Vib (V=0) 8 0.120642D+01 0.081499 0.187658 Vib (V=0) 9 0.117608D+01 0.070438 0.162190 Vib (V=0) 10 0.115364D+01 0.062069 0.142919 Vib (V=0) 11 0.114634D+01 0.059315 0.136577 Vib (V=0) 12 0.112936D+01 0.052834 0.121654 Vib (V=0) 13 0.107754D+01 0.032435 0.074685 Vib (V=0) 14 0.107139D+01 0.029946 0.068954 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.100112D+07 6.000486 13.816629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002433 -0.000014812 0.000002692 2 6 -0.000005573 0.000025199 -0.000008470 3 6 -0.000015891 0.000027244 -0.000001438 4 6 0.000002414 0.000001542 -0.000005465 5 6 0.000009048 -0.000041029 0.000014876 6 6 -0.000005310 0.000023039 -0.000004299 7 1 0.000007046 0.000006510 0.000007568 8 1 0.000005233 0.000003918 0.000004677 9 1 0.000002024 -0.000010798 0.000002300 10 6 0.051881599 0.028819228 -0.004156241 11 6 0.061405478 -0.023974018 0.018253385 12 1 -0.000002938 0.000007775 -0.000005378 13 1 0.000010157 -0.000004913 -0.000001565 14 8 -0.061405581 0.023942884 -0.018237153 15 16 -0.051883250 -0.028800813 0.004080143 16 1 -0.000007415 0.000007023 -0.000004796 17 8 0.000000527 -0.000017979 0.000059163 ------------------------------------------------------------------- Cartesian Forces: Max 0.061405581 RMS 0.017950155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068677373 RMS 0.010461936 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 --- 0.00330 0.00357 0.00688 0.00861 0.01005 Eigenvalues --- 0.01619 0.02045 0.02176 0.02339 0.02562 Eigenvalues --- 0.02932 0.03063 0.04534 0.05516 0.08400 Eigenvalues --- 0.09547 0.10379 0.10565 0.10894 0.11137 Eigenvalues --- 0.11158 0.12958 0.13968 0.14500 0.15459 Eigenvalues --- 0.22669 0.25999 0.26464 0.26706 0.27314 Eigenvalues --- 0.27774 0.27949 0.29875 0.33608 0.36683 Eigenvalues --- 0.37117 0.41352 0.44367 0.50029 0.66075 Eigenvalues --- 0.71300 0.76539 0.795181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043527 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 0.00008 0.00000 -0.00002 -0.00002 2.54512 R2 2.74852 0.00013 0.00000 0.00003 0.00003 2.74855 R3 2.05533 -0.00001 0.00000 -0.00003 -0.00003 2.05530 R4 2.79356 -0.00004 0.00000 0.00000 0.00000 2.79355 R5 2.06246 0.00001 0.00000 0.00005 0.00005 2.06251 R6 2.81313 -0.00036 0.00000 -0.00003 -0.00003 2.81310 R7 2.48943 0.00025 0.00000 0.00000 0.00000 2.48943 R8 2.80539 -0.00010 0.00000 -0.00005 -0.00005 2.80534 R9 2.47898 -0.00046 0.00000 -0.00002 -0.00002 2.47896 R10 2.54586 0.00003 0.00000 -0.00002 -0.00002 2.54584 R11 2.05651 0.00001 0.00000 0.00005 0.00005 2.05656 R12 2.06243 -0.00001 0.00000 -0.00005 -0.00005 2.06238 R13 1.98854 0.00000 0.00000 -0.00003 -0.00003 1.98851 R14 4.44086 -0.05902 0.00000 0.00000 0.00000 4.44086 R15 3.81597 -0.06868 0.00000 0.00000 0.00000 3.81597 R16 1.97980 0.00000 0.00000 0.00000 0.00000 1.97979 R17 2.87821 0.00002 0.00000 -0.00018 -0.00018 2.87803 R18 2.72750 -0.00006 0.00000 -0.00019 -0.00019 2.72731 A1 2.09489 0.00005 0.00000 -0.00006 -0.00006 2.09483 A2 2.13448 -0.00002 0.00000 0.00003 0.00003 2.13451 A3 2.05378 -0.00002 0.00000 0.00003 0.00003 2.05381 A4 2.14778 -0.00011 0.00000 0.00004 0.00004 2.14782 A5 2.12125 0.00006 0.00000 0.00000 0.00000 2.12125 A6 2.01391 0.00005 0.00000 -0.00004 -0.00004 2.01387 A7 2.01095 -0.00001 0.00000 -0.00003 -0.00003 2.01092 A8 2.09811 0.00053 0.00000 -0.00001 -0.00001 2.09811 A9 2.17324 -0.00051 0.00000 0.00004 0.00004 2.17328 A10 2.04544 0.00030 0.00000 -0.00010 -0.00010 2.04534 A11 2.24307 -0.00122 0.00000 0.00002 0.00002 2.24309 A12 1.99445 0.00093 0.00000 0.00007 0.00007 1.99452 A13 2.11552 -0.00021 0.00000 0.00008 0.00008 2.11561 A14 2.04305 0.00011 0.00000 -0.00002 -0.00002 2.04303 A15 2.12461 0.00010 0.00000 -0.00007 -0.00007 2.12454 A16 2.11295 -0.00001 0.00000 -0.00006 -0.00006 2.11289 A17 2.05014 0.00000 0.00000 0.00002 0.00002 2.05016 A18 2.12008 0.00000 0.00000 0.00004 0.00004 2.12012 A19 2.34471 0.00002 0.00000 0.00014 0.00014 2.34485 A20 2.02500 -0.00161 0.00000 -0.00011 -0.00011 2.02489 A21 2.74521 0.00079 0.00000 -0.00010 -0.00010 2.74511 A22 1.51297 0.00081 0.00000 0.00022 0.00022 1.51319 A23 2.03663 -0.00094 0.00000 0.00042 0.00042 2.03705 A24 2.11142 0.00005 0.00000 0.00064 0.00064 2.11206 D1 -0.00888 0.00000 0.00000 0.00022 0.00022 -0.00865 D2 -3.12539 -0.00001 0.00000 0.00016 0.00016 -3.12522 D3 3.12368 0.00001 0.00000 0.00025 0.00025 3.12392 D4 0.00716 0.00000 0.00000 0.00019 0.00019 0.00735 D5 -0.09546 0.00001 0.00000 -0.00031 -0.00031 -0.09578 D6 3.04123 0.00001 0.00000 -0.00043 -0.00043 3.04080 D7 3.05476 0.00000 0.00000 -0.00033 -0.00033 3.05442 D8 -0.09174 0.00000 0.00000 -0.00045 -0.00045 -0.09219 D9 0.20893 -0.00003 0.00000 0.00016 0.00016 0.20909 D10 -2.88957 0.00000 0.00000 0.00005 0.00005 -2.88952 D11 -2.95632 -0.00002 0.00000 0.00022 0.00022 -2.95611 D12 0.22836 0.00001 0.00000 0.00010 0.00010 0.22847 D13 -0.30377 -0.00003 0.00000 -0.00043 -0.00043 -0.30420 D14 2.81312 0.00007 0.00000 -0.00058 -0.00058 2.81255 D15 2.79263 -0.00002 0.00000 -0.00032 -0.00032 2.79231 D16 -0.37367 0.00007 0.00000 -0.00046 -0.00046 -0.37413 D17 -0.01682 -0.00001 0.00000 -0.00010 -0.00010 -0.01692 D18 -3.11109 0.00000 0.00000 -0.00023 -0.00023 -3.11131 D19 0.22206 0.00001 0.00000 0.00038 0.00038 0.22244 D20 -2.92368 0.00003 0.00000 0.00047 0.00047 -2.92321 D21 -2.89833 -0.00004 0.00000 0.00050 0.00050 -2.89782 D22 0.23912 -0.00003 0.00000 0.00059 0.00059 0.23971 D23 0.02724 -0.00021 0.00000 0.00054 0.00054 0.02778 D24 -3.11156 -0.00013 0.00000 -0.00010 -0.00010 -3.11166 D25 -3.13846 -0.00012 0.00000 0.00040 0.00040 -3.13806 D26 0.00593 -0.00005 0.00000 -0.00025 -0.00025 0.00569 D27 -0.01739 0.00001 0.00000 0.00000 0.00000 -0.01739 D28 3.12930 0.00002 0.00000 0.00012 0.00012 3.12942 D29 3.12854 0.00000 0.00000 -0.00009 -0.00009 3.12845 D30 -0.00795 0.00000 0.00000 0.00003 0.00003 -0.00792 D31 0.76730 -0.00043 0.00000 -0.00058 -0.00058 0.76672 D32 -2.37538 -0.00046 0.00000 -0.00033 -0.00033 -2.37571 D33 1.02897 0.00000 0.00000 0.00058 0.00058 1.02956 Item Value Threshold Converged? 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