Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11524. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alter native shit\Exo_Product_Min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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 S -2.26972 -1.59513 0. O -1.71779 -0.18405 0. O -1.44121 -2.80891 0.00437 C -4.33538 -0.78947 1.15888 H -4.97666 -1.18623 1.91798 C -3.78258 0.62115 1.16017 H -4.42658 1.47489 1.12409 C -1.75602 0.02351 2.48492 C -1.2255 0.8293 3.43667 H -1.58935 0.78732 4.44203 H -0.44009 1.50982 3.18189 C -2.37076 -1.52155 1.99182 C -2.15229 -2.71546 2.59465 H -2.5872 -3.60795 2.19562 H -1.5428 -2.76581 3.47265 C -3.26184 -1.56791 0.73666 H -3.84906 -2.14637 0.05441 C -2.26745 0.62049 1.16066 H -1.93956 1.63217 1.04286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4696 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.236 calculate D2E/DX2 analytically ! ! R4 R(2,18) 1.5154 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.3917 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,18) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.7344 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.54 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3552 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.54 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.3204 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 105.7765 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 117.9655 calculate D2E/DX2 analytically ! ! A4 A(1,2,18) 111.2413 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 124.285 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 118.0441 calculate D2E/DX2 analytically ! ! A7 A(6,4,16) 103.8627 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 121.5503 calculate D2E/DX2 analytically ! ! A9 A(4,6,18) 111.3744 calculate D2E/DX2 analytically ! ! A10 A(7,6,18) 127.0294 calculate D2E/DX2 analytically ! ! A11 A(9,8,12) 150.2362 calculate D2E/DX2 analytically ! ! A12 A(9,8,18) 120.2269 calculate D2E/DX2 analytically ! ! A13 A(12,8,18) 89.0341 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 120.2269 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 119.8865 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 119.8865 calculate D2E/DX2 analytically ! ! A17 A(8,12,13) 126.9559 calculate D2E/DX2 analytically ! ! A18 A(8,12,16) 117.6209 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 115.4232 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 120.2269 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(1,16,4) 144.3242 calculate D2E/DX2 analytically ! ! A24 A(1,16,12) 91.259 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 92.7849 calculate D2E/DX2 analytically ! ! A26 A(4,16,12) 100.5005 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 94.1575 calculate D2E/DX2 analytically ! ! A28 A(12,16,17) 148.5953 calculate D2E/DX2 analytically ! ! A29 A(2,18,6) 111.2657 calculate D2E/DX2 analytically ! ! A30 A(2,18,8) 109.4111 calculate D2E/DX2 analytically ! ! A31 A(2,18,19) 107.848 calculate D2E/DX2 analytically ! ! A32 A(6,18,8) 109.4233 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 107.8182 calculate D2E/DX2 analytically ! ! A34 A(8,18,19) 111.0643 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,18) -124.5368 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,18) 16.9897 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,4) 34.8106 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,12) -75.26 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 135.8926 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,4) 179.2357 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,12) 69.165 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,17) -79.6823 calculate D2E/DX2 analytically ! ! D9 D(1,2,18,6) -55.2366 calculate D2E/DX2 analytically ! ! D10 D(1,2,18,8) 65.7936 calculate D2E/DX2 analytically ! ! D11 D(1,2,18,19) -173.2888 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -61.5269 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,18) 120.7706 calculate D2E/DX2 analytically ! ! D14 D(16,4,6,7) 159.5052 calculate D2E/DX2 analytically ! ! D15 D(16,4,6,18) -18.1973 calculate D2E/DX2 analytically ! ! D16 D(5,4,16,1) -176.603 calculate D2E/DX2 analytically ! ! D17 D(5,4,16,12) -69.3563 calculate D2E/DX2 analytically ! ! D18 D(5,4,16,17) 82.7488 calculate D2E/DX2 analytically ! ! D19 D(6,4,16,1) -34.524 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 72.7227 calculate D2E/DX2 analytically ! ! D21 D(6,4,16,17) -135.1722 calculate D2E/DX2 analytically ! ! D22 D(4,6,18,2) 55.2381 calculate D2E/DX2 analytically ! ! D23 D(4,6,18,8) -65.785 calculate D2E/DX2 analytically ! ! D24 D(4,6,18,19) 173.3083 calculate D2E/DX2 analytically ! ! D25 D(7,6,18,2) -122.3093 calculate D2E/DX2 analytically ! ! D26 D(7,6,18,8) 116.6676 calculate D2E/DX2 analytically ! ! D27 D(7,6,18,19) -4.2391 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,10) -40.6656 calculate D2E/DX2 analytically ! ! D29 D(12,8,9,11) 139.3344 calculate D2E/DX2 analytically ! ! D30 D(18,8,9,10) 127.725 calculate D2E/DX2 analytically ! ! D31 D(18,8,9,11) -52.275 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,13) -19.6597 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,16) 160.396 calculate D2E/DX2 analytically ! ! D34 D(18,8,12,13) 170.355 calculate D2E/DX2 analytically ! ! D35 D(18,8,12,16) -9.5892 calculate D2E/DX2 analytically ! ! D36 D(9,8,18,2) 131.9012 calculate D2E/DX2 analytically ! ! D37 D(9,8,18,6) -105.9574 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,19) 12.9574 calculate D2E/DX2 analytically ! ! D39 D(12,8,18,2) -53.833 calculate D2E/DX2 analytically ! ! D40 D(12,8,18,6) 68.3084 calculate D2E/DX2 analytically ! ! D41 D(12,8,18,19) -172.7768 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,14) -179.9665 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) 0.0335 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,14) -0.0212 calculate D2E/DX2 analytically ! ! D45 D(16,12,13,15) 179.9788 calculate D2E/DX2 analytically ! ! D46 D(8,12,16,1) 83.152 calculate D2E/DX2 analytically ! ! D47 D(8,12,16,4) -62.9919 calculate D2E/DX2 analytically ! ! D48 D(8,12,16,17) -179.4211 calculate D2E/DX2 analytically ! ! D49 D(13,12,16,1) -96.7987 calculate D2E/DX2 analytically ! ! D50 D(13,12,16,4) 117.0575 calculate D2E/DX2 analytically ! ! D51 D(13,12,16,17) 0.6282 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.269722 -1.595127 0.000000 2 8 0 -1.717791 -0.184049 0.000000 3 8 0 -1.441209 -2.808911 0.004366 4 6 0 -4.335379 -0.789472 1.158876 5 1 0 -4.976663 -1.186232 1.917979 6 6 0 -3.782579 0.621149 1.160172 7 1 0 -4.426576 1.474885 1.124086 8 6 0 -1.756023 0.023514 2.484919 9 6 0 -1.225504 0.829299 3.436669 10 1 0 -1.589354 0.787324 4.442031 11 1 0 -0.440087 1.509819 3.181889 12 6 0 -2.370755 -1.521546 1.991818 13 6 0 -2.152291 -2.715464 2.594646 14 1 0 -2.587202 -3.607951 2.195623 15 1 0 -1.542799 -2.765809 3.472646 16 6 0 -3.261842 -1.567914 0.736662 17 1 0 -3.849055 -2.146373 0.054412 18 6 0 -2.267454 0.620488 1.160661 19 1 0 -1.939557 1.632173 1.042865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.515180 0.000000 3 O 1.469600 2.639397 0.000000 4 C 2.501802 2.925970 3.713118 0.000000 5 H 3.342658 3.911938 4.335255 1.070000 0.000000 6 C 2.923459 2.501538 4.310825 1.515071 2.294936 7 H 3.916703 3.369443 5.340140 2.266460 2.830973 8 C 3.009769 2.493866 3.778212 3.012046 3.486751 9 C 4.333466 3.616617 5.006377 4.180919 4.521060 10 H 5.086316 4.548813 5.713818 4.561365 4.662577 11 H 4.807564 3.824413 5.454386 4.955060 5.426480 12 C 1.995735 2.486483 2.543880 2.255986 2.628430 13 C 2.828627 3.650895 2.687735 3.246037 3.282302 14 H 2.995498 4.159295 2.598725 3.474880 3.413404 15 H 3.736066 4.330748 3.470036 4.130127 4.086989 16 C 1.236007 2.200419 2.321860 1.391661 2.117027 17 H 1.673656 2.897578 2.497836 1.815911 2.380389 18 C 2.501217 1.515435 3.712206 2.502859 3.343289 19 H 3.407645 2.106042 4.588034 3.408488 4.234766 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 2.493803 3.330195 0.000000 9 C 3.429927 4.001460 1.355200 0.000000 10 H 3.950753 4.419426 2.107479 1.070000 0.000000 11 H 4.006162 4.486409 2.103938 1.070000 1.852234 12 C 2.697411 3.736036 1.734433 2.987586 3.456156 13 C 3.981022 4.989383 2.769670 3.759426 3.999906 14 H 4.515126 5.510600 3.736588 4.804540 5.035920 15 H 4.672862 5.640513 2.966714 3.609262 3.683290 16 C 2.289656 3.281056 2.802951 4.145279 4.698310 17 H 2.980990 3.819849 3.872539 5.213186 5.741430 18 C 1.515125 2.322313 1.540000 2.511867 3.354853 19 H 2.105389 2.493311 2.168176 2.623886 3.520048 11 12 13 14 15 11 H 0.000000 12 C 3.785885 0.000000 13 C 4.596684 1.355200 0.000000 14 H 5.636877 2.107479 1.070000 0.000000 15 H 4.425099 2.103938 1.070000 1.852234 0.000000 16 C 4.838788 1.540000 2.449505 2.597201 3.446109 17 H 5.896602 2.515814 3.107356 2.883274 4.169754 18 C 2.866277 2.299957 3.632926 4.364983 4.163821 19 H 2.615111 3.321504 4.621172 5.404368 5.040189 16 17 18 19 16 C 0.000000 17 H 1.070000 0.000000 18 C 2.440836 3.373539 0.000000 19 H 3.476026 4.347486 1.070000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.259500 -0.357285 -0.451426 2 8 0 0.107899 -0.823820 -1.318564 3 8 0 2.169350 0.741849 -0.803281 4 6 0 0.041566 -1.137827 1.589751 5 1 0 -0.066046 -0.771050 2.589148 6 6 0 -1.110511 -1.602807 0.722599 7 1 0 -1.726771 -2.430084 1.006742 8 6 0 -1.561913 0.663642 -0.214684 9 6 0 -2.809844 1.132453 -0.458512 10 1 0 -3.364711 1.616393 0.317905 11 1 0 -3.241764 1.018270 -1.430781 12 6 0 -0.001185 0.847508 0.519195 13 6 0 0.566389 2.000717 0.948771 14 1 0 1.541985 1.989929 1.388084 15 1 0 0.037105 2.925196 0.848286 16 6 0 0.850449 -0.420830 0.713199 17 1 0 1.758078 -0.866778 1.062827 18 6 0 -1.201065 -0.794177 -0.555494 19 1 0 -1.951188 -1.241611 -1.173572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6562716 1.1178467 0.9880858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 360.5991431726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.576735174246 A.U. after 26 cycles NFock= 25 Conv=0.46D-08 -V/T= 1.0166 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.65D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.90D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.13D-04 Max=6.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.54D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=4.16D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.43D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.79D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.25D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 55 RMS=3.37D-07 Max=2.78D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 35 RMS=9.44D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 10 RMS=2.51D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.52D-09 Max=5.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37390 -1.09478 -1.06035 -1.01577 -0.98705 Alpha occ. eigenvalues -- -0.93251 -0.86533 -0.80509 -0.78919 -0.71679 Alpha occ. eigenvalues -- -0.65122 -0.64289 -0.61145 -0.60333 -0.56851 Alpha occ. eigenvalues -- -0.54894 -0.53858 -0.52214 -0.50945 -0.49733 Alpha occ. eigenvalues -- -0.48064 -0.45725 -0.41948 -0.41048 -0.39894 Alpha occ. eigenvalues -- -0.39820 -0.36136 -0.33841 -0.23905 Alpha virt. eigenvalues -- -0.02790 -0.02092 0.00755 0.01808 0.04620 Alpha virt. eigenvalues -- 0.05472 0.07521 0.10835 0.12290 0.12892 Alpha virt. eigenvalues -- 0.13993 0.14619 0.15537 0.16670 0.18039 Alpha virt. eigenvalues -- 0.18254 0.20443 0.20917 0.21153 0.21205 Alpha virt. eigenvalues -- 0.21820 0.22031 0.22441 0.34028 0.34504 Alpha virt. eigenvalues -- 0.35934 0.37053 0.38480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.412595 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.577348 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.831546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127103 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833857 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201938 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.845976 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.875453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.406630 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825187 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.809115 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.974663 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256467 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829461 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.862177 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.643802 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005872 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.859727 Mulliken charges: 1 1 S 1.587405 2 O -0.577348 3 O -0.831546 4 C -0.127103 5 H 0.166143 6 C -0.201938 7 H 0.154024 8 C 0.124547 9 C -0.406630 10 H 0.174813 11 H 0.190885 12 C 0.025337 13 C -0.256467 14 H 0.178918 15 H 0.170539 16 C -0.862177 17 H 0.356198 18 C -0.005872 19 H 0.140273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.587405 2 O -0.577348 3 O -0.831546 4 C 0.039040 6 C -0.047914 8 C 0.124547 9 C -0.040932 12 C 0.025337 13 C 0.092990 16 C -0.505980 18 C 0.134401 APT charges: 1 1 S 1.587405 2 O -0.577348 3 O -0.831546 4 C -0.127103 5 H 0.166143 6 C -0.201938 7 H 0.154024 8 C 0.124547 9 C -0.406630 10 H 0.174813 11 H 0.190885 12 C 0.025337 13 C -0.256467 14 H 0.178918 15 H 0.170539 16 C -0.862177 17 H 0.356198 18 C -0.005872 19 H 0.140273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.587405 2 O -0.577348 3 O -0.831546 4 C 0.039040 6 C -0.047914 8 C 0.124547 9 C -0.040932 12 C 0.025337 13 C 0.092990 16 C -0.505980 18 C 0.134401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9715 Y= -0.4037 Z= 3.8905 Tot= 4.3801 N-N= 3.605991431726D+02 E-N=-6.476077211846D+02 KE=-3.476032119096D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 137.320 23.647 71.532 1.808 -4.302 69.061 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.537219342 -0.055085346 -0.516330520 2 8 0.040022591 0.096547214 0.012123095 3 8 0.019316184 -0.009461310 0.004566663 4 6 -0.014012724 0.183816753 0.054183040 5 1 -0.022673670 0.005070693 -0.014082139 6 6 -0.031018845 -0.095764670 0.003162657 7 1 0.007499279 -0.000706094 0.002513858 8 6 -0.045144482 -0.040744604 -0.063327873 9 6 -0.026784271 -0.051086848 -0.018549739 10 1 0.015076709 -0.007933966 0.010476336 11 1 -0.006831326 0.013846702 -0.001296468 12 6 0.035119135 -0.008426847 0.168726396 13 6 -0.001716421 0.042545312 0.000852536 14 1 0.002597399 -0.010647867 0.001209734 15 1 0.003387883 -0.006312451 0.005427933 16 6 -0.449954587 -0.026490875 0.377827617 17 1 -0.076368798 -0.084441057 -0.017945302 18 6 0.000939263 0.039373089 0.000413333 19 1 0.013327342 0.015902170 -0.009951155 ------------------------------------------------------------------- Cartesian Forces: Max 0.537219342 RMS 0.133951018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.687689932 RMS 0.077129133 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04148 -0.01166 -0.00566 0.00079 0.00538 Eigenvalues --- 0.00761 0.01313 0.01419 0.01632 0.01719 Eigenvalues --- 0.02592 0.02735 0.03168 0.03726 0.03832 Eigenvalues --- 0.04512 0.05106 0.05215 0.06305 0.07352 Eigenvalues --- 0.07790 0.08313 0.08821 0.09341 0.09877 Eigenvalues --- 0.10026 0.10987 0.11300 0.12031 0.14055 Eigenvalues --- 0.15075 0.15711 0.21101 0.21936 0.24874 Eigenvalues --- 0.26198 0.27219 0.27535 0.27557 0.28248 Eigenvalues --- 0.28310 0.29145 0.30938 0.33299 0.36694 Eigenvalues --- 0.41290 0.47773 0.61159 0.65498 0.70715 Eigenvalues --- 1.31061 RFO step: Lambda=-4.45281876D-01 EMin=-4.14779906D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.04380075 RMS(Int)= 0.00233138 Iteration 2 RMS(Cart)= 0.00186395 RMS(Int)= 0.00127740 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00127739 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 0.05633 0.00000 0.10676 0.10867 2.97194 R2 2.77714 0.01872 0.00000 0.01519 0.01519 2.79233 R3 2.33571 0.68769 0.00000 0.14221 0.14433 2.48004 R4 2.86376 0.05274 0.00000 -0.11195 -0.11266 2.75110 R5 2.02201 0.00172 0.00000 0.00890 0.00890 2.03091 R6 2.86307 -0.06663 0.00000 -0.09741 -0.09838 2.76469 R7 2.62986 0.10129 0.00000 0.03483 0.03469 2.66454 R8 2.02201 -0.00516 0.00000 0.00296 0.00296 2.02497 R9 2.86317 0.01676 0.00000 0.05069 0.05033 2.91350 R10 2.56096 -0.04070 0.00000 -0.01397 -0.01397 2.54699 R11 3.27760 -0.05404 0.00000 -0.02947 -0.03038 3.24722 R12 2.91018 0.00990 0.00000 0.00917 0.00925 2.91943 R13 2.02201 0.00503 0.00000 0.00370 0.00370 2.02571 R14 2.02201 0.00410 0.00000 0.00288 0.00288 2.02489 R15 2.56096 -0.01852 0.00000 -0.01292 -0.01292 2.54804 R16 2.91018 0.09772 0.00000 -0.00028 -0.00102 2.90916 R17 2.02201 0.00737 0.00000 0.00302 0.00302 2.02502 R18 2.02201 0.00668 0.00000 0.00238 0.00238 2.02439 R19 2.02201 0.09900 0.00000 0.02230 0.02230 2.04431 R20 2.02201 0.02022 0.00000 0.01112 0.01112 2.03312 A1 2.16980 0.03831 0.00000 0.00494 -0.00308 2.16672 A2 1.84615 -0.12140 0.00000 -0.07785 -0.07840 1.76775 A3 2.05889 0.04124 0.00000 -0.02977 -0.03459 2.02429 A4 1.94153 0.07330 0.00000 0.04876 0.04910 1.99063 A5 2.16918 -0.00387 0.00000 -0.00810 -0.00800 2.16118 A6 2.06026 -0.00680 0.00000 -0.01269 -0.01224 2.04802 A7 1.81275 0.00624 0.00000 0.03203 0.03146 1.84420 A8 2.12145 -0.01951 0.00000 0.02040 0.02064 2.14210 A9 1.94385 0.05435 0.00000 0.00266 0.00213 1.94598 A10 2.21708 -0.03425 0.00000 -0.02308 -0.02279 2.19429 A11 2.62212 -0.08690 0.00000 -0.06287 -0.06205 2.56007 A12 2.09836 0.00116 0.00000 0.02956 0.02851 2.12686 A13 1.55394 0.08471 0.00000 0.02819 0.02762 1.58155 A14 2.09836 0.00735 0.00000 0.00152 0.00150 2.09985 A15 2.09241 -0.00064 0.00000 0.00450 0.00448 2.09689 A16 2.09241 -0.00671 0.00000 -0.00602 -0.00605 2.08637 A17 2.21580 -0.00232 0.00000 -0.00744 -0.00752 2.20828 A18 2.05287 -0.04780 0.00000 -0.01674 -0.01660 2.03628 A19 2.01452 0.05013 0.00000 0.02418 0.02410 2.03861 A20 2.09836 0.00630 0.00000 0.00007 0.00005 2.09841 A21 2.09241 0.00291 0.00000 0.00496 0.00494 2.09736 A22 2.09241 -0.00920 0.00000 -0.00502 -0.00503 2.08738 A23 2.51893 -0.08418 0.00000 -0.02240 -0.02210 2.49683 A24 1.59277 0.02993 0.00000 0.04739 0.04800 1.64077 A25 1.61940 0.01242 0.00000 -0.03035 -0.02992 1.58948 A26 1.75406 -0.01078 0.00000 -0.02420 -0.02403 1.73003 A27 1.64336 0.02136 0.00000 0.03901 0.03858 1.68194 A28 2.59348 -0.01365 0.00000 -0.03489 -0.03506 2.55842 A29 1.94195 0.06513 0.00000 0.03697 0.03581 1.97777 A30 1.90958 0.01394 0.00000 0.00783 0.00829 1.91788 A31 1.88230 -0.05783 0.00000 -0.00193 -0.00098 1.88133 A32 1.90980 -0.06266 0.00000 -0.05317 -0.05208 1.85772 A33 1.88178 0.00958 0.00000 -0.00209 -0.00278 1.87900 A34 1.93844 0.03332 0.00000 0.01374 0.01265 1.95109 D1 -2.17358 -0.00021 0.00000 0.10610 0.10604 -2.06754 D2 0.29653 -0.05263 0.00000 -0.05370 -0.05215 0.24438 D3 0.60756 0.01203 0.00000 0.05280 0.05042 0.65798 D4 -1.31353 0.03157 0.00000 0.03752 0.03494 -1.27860 D5 2.37177 0.03991 0.00000 0.07026 0.06800 2.43977 D6 3.12825 -0.03210 0.00000 -0.07731 -0.07536 3.05289 D7 1.20716 -0.01256 0.00000 -0.09259 -0.09085 1.11631 D8 -1.39072 -0.00422 0.00000 -0.05985 -0.05778 -1.44850 D9 -0.96406 -0.01298 0.00000 0.03493 0.03564 -0.92842 D10 1.14832 -0.04012 0.00000 -0.00258 -0.00114 1.14717 D11 -3.02446 -0.02648 0.00000 0.01750 0.01860 -3.00586 D12 -1.07385 0.02933 0.00000 0.03579 0.03552 -1.03833 D13 2.10785 0.01535 0.00000 0.03667 0.03649 2.14433 D14 2.78389 0.03696 0.00000 0.02411 0.02353 2.80742 D15 -0.31760 0.02298 0.00000 0.02499 0.02450 -0.29310 D16 -3.08230 0.01056 0.00000 -0.04091 -0.04146 -3.12377 D17 -1.21050 -0.00388 0.00000 -0.00511 -0.00470 -1.21520 D18 1.44424 -0.01343 0.00000 -0.03616 -0.03630 1.40794 D19 -0.60256 0.00450 0.00000 -0.02949 -0.02995 -0.63251 D20 1.26925 -0.00994 0.00000 0.00630 0.00681 1.27606 D21 -2.35920 -0.01950 0.00000 -0.02475 -0.02478 -2.38398 D22 0.96409 0.04960 0.00000 -0.01085 -0.01159 0.95249 D23 -1.14816 0.03185 0.00000 -0.00910 -0.00926 -1.15742 D24 3.02480 0.02240 0.00000 0.00666 0.00647 3.03127 D25 -2.13470 0.03409 0.00000 -0.01120 -0.01185 -2.14655 D26 2.03623 0.01633 0.00000 -0.00945 -0.00951 2.02672 D27 -0.07399 0.00689 0.00000 0.00632 0.00622 -0.06777 D28 -0.70975 0.01415 0.00000 0.05069 0.05026 -0.65949 D29 2.43184 0.01120 0.00000 0.03781 0.03737 2.46922 D30 2.22922 0.01741 0.00000 0.00078 0.00121 2.23044 D31 -0.91237 0.01446 0.00000 -0.01210 -0.01167 -0.92404 D32 -0.34313 -0.00598 0.00000 -0.04572 -0.04437 -0.38749 D33 2.79944 -0.01590 0.00000 -0.04116 -0.03916 2.76028 D34 2.97326 -0.00916 0.00000 -0.00594 -0.00604 2.96722 D35 -0.16736 -0.01907 0.00000 -0.00138 -0.00083 -0.16819 D36 2.30211 -0.05201 0.00000 0.01608 0.01892 2.32103 D37 -1.84931 -0.00249 0.00000 0.03291 0.03506 -1.81425 D38 0.22615 -0.00991 0.00000 0.00503 0.00678 0.23293 D39 -0.93956 -0.06553 0.00000 -0.01931 -0.01822 -0.95778 D40 1.19221 -0.01601 0.00000 -0.00248 -0.00208 1.19012 D41 -3.01552 -0.02344 0.00000 -0.03036 -0.03036 -3.04588 D42 -3.14101 -0.00231 0.00000 0.00298 0.00335 -3.13766 D43 0.00059 -0.00531 0.00000 -0.00619 -0.00582 -0.00524 D44 -0.00037 0.00738 0.00000 -0.00151 -0.00188 -0.00225 D45 3.14122 0.00438 0.00000 -0.01068 -0.01105 3.13017 D46 1.45128 -0.04668 0.00000 -0.00734 -0.00751 1.44377 D47 -1.09942 0.03543 0.00000 0.00684 0.00620 -1.09321 D48 -3.13149 0.02365 0.00000 0.00416 0.00358 -3.12791 D49 -1.68946 -0.05543 0.00000 -0.00329 -0.00280 -1.69226 D50 2.04304 0.02667 0.00000 0.01089 0.01091 2.05394 D51 0.01096 0.01489 0.00000 0.00821 0.00829 0.01925 Item Value Threshold Converged? Maximum Force 0.687690 0.000450 NO RMS Force 0.077129 0.000300 NO Maximum Displacement 0.179466 0.001800 NO RMS Displacement 0.043688 0.001200 NO Predicted change in Energy=-1.546632D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.251102 -1.614131 -0.094969 2 8 0 -1.719004 -0.136559 -0.011381 3 8 0 -1.390819 -2.811926 -0.002166 4 6 0 -4.322513 -0.748559 1.181154 5 1 0 -4.958775 -1.138974 1.954295 6 6 0 -3.793840 0.615566 1.172970 7 1 0 -4.424943 1.481569 1.170959 8 6 0 -1.757151 0.017636 2.440342 9 6 0 -1.253967 0.784731 3.427743 10 1 0 -1.638976 0.704321 4.424936 11 1 0 -0.457278 1.471353 3.222803 12 6 0 -2.374893 -1.521569 1.990910 13 6 0 -2.152019 -2.691519 2.623072 14 1 0 -2.587445 -3.597253 2.251094 15 1 0 -1.531431 -2.722251 3.495728 16 6 0 -3.265690 -1.569127 0.736254 17 1 0 -3.861296 -2.183577 0.074441 18 6 0 -2.253436 0.624118 1.108960 19 1 0 -1.937267 1.645957 0.993176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.572684 0.000000 3 O 1.477637 2.695437 0.000000 4 C 2.582334 2.928300 3.775256 0.000000 5 H 3.428812 3.919801 4.399639 1.074710 0.000000 6 C 2.993202 2.504660 4.347776 1.463010 2.246320 7 H 3.988925 3.367250 5.386672 2.232502 2.786725 8 C 3.055234 2.456863 3.755858 2.958664 3.438660 9 C 4.377022 3.590628 4.971815 4.100502 4.426883 10 H 5.116587 4.516016 5.659047 4.453578 4.530217 11 H 4.872949 3.825870 5.442279 4.902691 5.355967 12 C 2.091598 2.521431 2.570170 2.246436 2.612311 13 C 2.925462 3.695357 2.736019 3.250426 3.276513 14 H 3.090293 4.224854 2.669426 3.502897 3.428474 15 H 3.826090 4.361285 3.501868 4.128299 4.077924 16 C 1.312381 2.236839 2.367478 1.410016 2.129600 17 H 1.716302 2.964298 2.550284 1.869976 2.414438 18 C 2.541498 1.455820 3.712830 2.484056 3.337955 19 H 3.451192 2.057702 4.600220 3.385032 4.220083 6 7 8 9 10 6 C 0.000000 7 H 1.071567 0.000000 8 C 2.472217 3.297203 0.000000 9 C 3.400526 3.953953 1.347809 0.000000 10 H 3.902128 4.353630 2.103358 1.071957 0.000000 11 H 4.008345 4.466825 2.101239 1.071523 1.851991 12 C 2.692542 3.727447 1.718356 2.939385 3.379445 13 C 3.966760 4.968851 2.743872 3.679444 3.878358 14 H 4.512824 5.507951 3.713843 4.729107 4.912099 15 H 4.653464 5.607947 2.944788 3.518599 3.551956 16 C 2.289661 3.292353 2.774423 4.102657 4.628298 17 H 3.007743 3.866956 3.856197 5.182051 5.674986 18 C 1.541757 2.335489 1.544894 2.530117 3.373380 19 H 2.130937 2.499433 2.185899 2.671278 3.571083 11 12 13 14 15 11 H 0.000000 12 C 3.761966 0.000000 13 C 4.534459 1.348363 0.000000 14 H 5.583242 2.102697 1.071596 0.000000 15 H 4.337581 2.101795 1.071262 1.852000 0.000000 16 C 4.828522 1.539462 2.461729 2.620696 3.457173 17 H 5.904069 2.514061 3.110491 2.891193 4.174164 18 C 2.900400 2.323050 3.646405 4.385887 4.173265 19 H 2.681807 3.349658 4.638574 5.431053 5.050615 16 17 18 19 16 C 0.000000 17 H 1.081800 0.000000 18 C 2.444155 3.396850 0.000000 19 H 3.488192 4.383069 1.075883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.336765 -0.403209 -0.429571 2 8 0 0.112870 -0.900050 -1.283132 3 8 0 2.186637 0.750129 -0.791426 4 6 0 -0.067251 -1.062161 1.635124 5 1 0 -0.223349 -0.646933 2.614011 6 6 0 -1.145196 -1.559189 0.779907 7 1 0 -1.799924 -2.354145 1.075936 8 6 0 -1.534550 0.632260 -0.296110 9 6 0 -2.765773 1.117534 -0.551432 10 1 0 -3.311936 1.635925 0.211501 11 1 0 -3.200507 0.997598 -1.523432 12 6 0 -0.031668 0.876329 0.500460 13 6 0 0.481083 2.056798 0.902534 14 1 0 1.434807 2.092824 1.389802 15 1 0 -0.059120 2.965474 0.729067 16 6 0 0.816636 -0.378622 0.775089 17 1 0 1.728674 -0.777062 1.199027 18 6 0 -1.162304 -0.839341 -0.583376 19 1 0 -1.898814 -1.324628 -1.199471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6252816 1.1085849 0.9809628 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 359.3366228210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.020902 0.015096 -0.001351 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425025551651 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0123 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.392546183 -0.051657774 -0.430767766 2 8 0.033842577 0.082453743 0.011282296 3 8 0.014131329 -0.001028306 0.008648025 4 6 0.003450516 0.161651580 0.045224366 5 1 -0.024157335 0.003004475 -0.015529738 6 6 -0.029335749 -0.082963781 -0.000883579 7 1 0.007482479 0.000746868 0.004895442 8 6 -0.048588889 -0.047964911 -0.056132816 9 6 -0.021933934 -0.042958661 -0.017629308 10 1 0.015071196 -0.008556261 0.009998822 11 1 -0.007266171 0.014124551 -0.000663393 12 6 0.028262363 -0.000803825 0.138909947 13 6 -0.000855957 0.037753956 -0.000737102 14 1 0.002765112 -0.009399081 0.001509588 15 1 0.003005731 -0.006150690 0.004841813 16 6 -0.324080651 -0.017287052 0.310332411 17 1 -0.060902227 -0.075856273 -0.004520163 18 6 0.005032663 0.030543758 -0.000478646 19 1 0.011530764 0.014347684 -0.008300201 ------------------------------------------------------------------- Cartesian Forces: Max 0.430767766 RMS 0.105364221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.536463060 RMS 0.060851293 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-01 DEPred=-1.55D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1687D+00 Trust test= 9.81D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08254163 RMS(Int)= 0.01227740 Iteration 2 RMS(Cart)= 0.01016890 RMS(Int)= 0.00763294 Iteration 3 RMS(Cart)= 0.00019457 RMS(Int)= 0.00763134 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00763134 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00763134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97194 0.05601 0.21734 0.00000 0.22706 3.19901 R2 2.79233 0.00960 0.03038 0.00000 0.03038 2.82271 R3 2.48004 0.53646 0.28865 0.00000 0.29846 2.77850 R4 2.75110 0.03841 -0.22531 0.00000 -0.22842 2.52268 R5 2.03091 0.00204 0.01780 0.00000 0.01780 2.04871 R6 2.76469 -0.06270 -0.19676 0.00000 -0.20235 2.56234 R7 2.66454 0.08355 0.06937 0.00000 0.06806 2.73261 R8 2.02497 -0.00381 0.00592 0.00000 0.00592 2.03089 R9 2.91350 0.01098 0.10065 0.00000 0.09870 3.01220 R10 2.54699 -0.03263 -0.02793 0.00000 -0.02793 2.51906 R11 3.24722 -0.05792 -0.06076 0.00000 -0.06592 3.18130 R12 2.91943 0.00916 0.01850 0.00000 0.01878 2.93821 R13 2.02571 0.00453 0.00740 0.00000 0.00740 2.03310 R14 2.02489 0.00378 0.00576 0.00000 0.00576 2.03064 R15 2.54804 -0.01582 -0.02584 0.00000 -0.02584 2.52220 R16 2.90916 0.07152 -0.00203 0.00000 -0.00588 2.90328 R17 2.02502 0.00630 0.00603 0.00000 0.00603 2.03105 R18 2.02439 0.00586 0.00477 0.00000 0.00477 2.02916 R19 2.04431 0.07938 0.04460 0.00000 0.04460 2.08890 R20 2.03312 0.01791 0.02223 0.00000 0.02223 2.05536 A1 2.16672 0.02137 -0.00616 0.00000 -0.05405 2.11267 A2 1.76775 -0.09181 -0.15680 0.00000 -0.15631 1.61144 A3 2.02429 0.02269 -0.06918 0.00000 -0.09583 1.92847 A4 1.99063 0.05715 0.09820 0.00000 0.09785 2.08848 A5 2.16118 -0.00368 -0.01600 0.00000 -0.01472 2.14646 A6 2.04802 -0.00626 -0.02448 0.00000 -0.02201 2.02601 A7 1.84420 0.00728 0.06291 0.00000 0.05874 1.90295 A8 2.14210 -0.01228 0.04129 0.00000 0.04274 2.18484 A9 1.94598 0.04097 0.00427 0.00000 0.00104 1.94702 A10 2.19429 -0.02820 -0.04558 0.00000 -0.04386 2.15043 A11 2.56007 -0.07496 -0.12410 0.00000 -0.11805 2.44202 A12 2.12686 0.00015 0.05702 0.00000 0.05040 2.17726 A13 1.58155 0.07380 0.05523 0.00000 0.05126 1.63282 A14 2.09985 0.00676 0.00300 0.00000 0.00286 2.10271 A15 2.09689 0.00005 0.00896 0.00000 0.00882 2.10571 A16 2.08637 -0.00684 -0.01210 0.00000 -0.01224 2.07413 A17 2.20828 -0.00269 -0.01504 0.00000 -0.01506 2.19322 A18 2.03628 -0.04047 -0.03319 0.00000 -0.03317 2.00311 A19 2.03861 0.04319 0.04820 0.00000 0.04807 2.08668 A20 2.09841 0.00558 0.00011 0.00000 0.00004 2.09845 A21 2.09736 0.00324 0.00989 0.00000 0.00982 2.10717 A22 2.08738 -0.00884 -0.01007 0.00000 -0.01014 2.07724 A23 2.49683 -0.07340 -0.04421 0.00000 -0.04166 2.45517 A24 1.64077 0.02768 0.09599 0.00000 0.09723 1.73800 A25 1.58948 0.01234 -0.05984 0.00000 -0.05563 1.53386 A26 1.73003 -0.00695 -0.04806 0.00000 -0.04589 1.68414 A27 1.68194 0.01902 0.07717 0.00000 0.07352 1.75547 A28 2.55842 -0.01736 -0.07011 0.00000 -0.07067 2.48775 A29 1.97777 0.04930 0.07163 0.00000 0.06386 2.04163 A30 1.91788 0.01141 0.01659 0.00000 0.02051 1.93838 A31 1.88133 -0.04347 -0.00195 0.00000 0.00293 1.88426 A32 1.85772 -0.04946 -0.10415 0.00000 -0.09763 1.76009 A33 1.87900 0.00739 -0.00557 0.00000 -0.00977 1.86923 A34 1.95109 0.02714 0.02530 0.00000 0.01886 1.96995 D1 -2.06754 0.00621 0.21207 0.00000 0.20009 -1.86745 D2 0.24438 -0.04184 -0.10430 0.00000 -0.09272 0.15166 D3 0.65798 0.00854 0.10084 0.00000 0.08443 0.74241 D4 -1.27860 0.02353 0.06987 0.00000 0.05286 -1.22574 D5 2.43977 0.03524 0.13600 0.00000 0.12076 2.56054 D6 3.05289 -0.02898 -0.15072 0.00000 -0.13775 2.91514 D7 1.11631 -0.01399 -0.18169 0.00000 -0.16931 0.94700 D8 -1.44850 -0.00228 -0.11556 0.00000 -0.10141 -1.54991 D9 -0.92842 -0.00797 0.07128 0.00000 0.07240 -0.85602 D10 1.14717 -0.03072 -0.00229 0.00000 0.00356 1.15073 D11 -3.00586 -0.01789 0.03720 0.00000 0.04175 -2.96411 D12 -1.03833 0.02715 0.07104 0.00000 0.06946 -0.96887 D13 2.14433 0.01510 0.07297 0.00000 0.07264 2.21697 D14 2.80742 0.03245 0.04707 0.00000 0.04416 2.85158 D15 -0.29310 0.02040 0.04900 0.00000 0.04734 -0.24577 D16 -3.12377 0.00500 -0.08292 0.00000 -0.08471 3.07471 D17 -1.21520 -0.00264 -0.00941 0.00000 -0.00744 -1.22264 D18 1.40794 -0.01594 -0.07259 0.00000 -0.07354 1.33440 D19 -0.63251 0.00084 -0.05990 0.00000 -0.06101 -0.69351 D20 1.27606 -0.00680 0.01362 0.00000 0.01625 1.29232 D21 -2.38398 -0.02010 -0.04956 0.00000 -0.04984 -2.43383 D22 0.95249 0.03904 -0.02319 0.00000 -0.02672 0.92577 D23 -1.15742 0.02876 -0.01851 0.00000 -0.02058 -1.17800 D24 3.03127 0.01965 0.01294 0.00000 0.01049 3.04176 D25 -2.14655 0.02602 -0.02370 0.00000 -0.02606 -2.17260 D26 2.02672 0.01575 -0.01902 0.00000 -0.01991 2.00681 D27 -0.06777 0.00664 0.01243 0.00000 0.01116 -0.05661 D28 -0.65949 0.01299 0.10051 0.00000 0.09764 -0.56185 D29 2.46922 0.01026 0.07475 0.00000 0.07188 2.54110 D30 2.23044 0.01893 0.00243 0.00000 0.00530 2.23573 D31 -0.92404 0.01619 -0.02333 0.00000 -0.02046 -0.94450 D32 -0.38749 -0.00235 -0.08874 0.00000 -0.08103 -0.46853 D33 2.76028 -0.00854 -0.07832 0.00000 -0.06691 2.69337 D34 2.96722 -0.00719 -0.01208 0.00000 -0.01280 2.95442 D35 -0.16819 -0.01338 -0.00166 0.00000 0.00132 -0.16687 D36 2.32103 -0.03382 0.03784 0.00000 0.05255 2.37358 D37 -1.81425 0.00192 0.07012 0.00000 0.08039 -1.73386 D38 0.23293 -0.00436 0.01356 0.00000 0.02177 0.25471 D39 -0.95778 -0.04650 -0.03644 0.00000 -0.02957 -0.98735 D40 1.19012 -0.01075 -0.00416 0.00000 -0.00173 1.18840 D41 -3.04588 -0.01703 -0.06072 0.00000 -0.06034 -3.10622 D42 -3.13766 -0.00054 0.00670 0.00000 0.00898 -3.12868 D43 -0.00524 -0.00346 -0.01164 0.00000 -0.00937 -0.01460 D44 -0.00225 0.00540 -0.00376 0.00000 -0.00603 -0.00828 D45 3.13017 0.00248 -0.02211 0.00000 -0.02438 3.10579 D46 1.44377 -0.04067 -0.01501 0.00000 -0.01595 1.42782 D47 -1.09321 0.02996 0.01241 0.00000 0.00823 -1.08498 D48 -3.12791 0.01970 0.00717 0.00000 0.00268 -3.12522 D49 -1.69226 -0.04612 -0.00561 0.00000 -0.00255 -1.69481 D50 2.05394 0.02452 0.02181 0.00000 0.02163 2.07558 D51 0.01925 0.01426 0.01657 0.00000 0.01608 0.03533 Item Value Threshold Converged? Maximum Force 0.536463 0.000450 NO RMS Force 0.060851 0.000300 NO Maximum Displacement 0.376808 0.001800 NO RMS Displacement 0.086105 0.001200 NO Predicted change in Energy=-2.165007D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.224856 -1.653927 -0.294367 2 8 0 -1.730827 -0.056986 -0.027108 3 8 0 -1.308245 -2.800424 -0.017706 4 6 0 -4.288214 -0.666176 1.225158 5 1 0 -4.917692 -1.044651 2.022560 6 6 0 -3.805826 0.600865 1.203753 7 1 0 -4.403433 1.492062 1.263900 8 6 0 -1.756774 0.000250 2.357727 9 6 0 -1.318645 0.698266 3.405477 10 1 0 -1.742472 0.540941 4.381755 11 1 0 -0.513224 1.401316 3.297234 12 6 0 -2.381457 -1.519864 1.992897 13 6 0 -2.149490 -2.641426 2.678233 14 1 0 -2.585784 -3.570487 2.359391 15 1 0 -1.506811 -2.635879 3.538436 16 6 0 -3.267517 -1.567594 0.738707 17 1 0 -3.878231 -2.251591 0.121385 18 6 0 -2.223645 0.621987 1.011259 19 1 0 -1.928704 1.663125 0.901627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.692841 0.000000 3 O 1.493711 2.775809 0.000000 4 C 2.746280 2.911960 3.870393 0.000000 5 H 3.604266 3.915703 4.502614 1.084129 0.000000 6 C 3.134951 2.500681 4.393022 1.355931 2.148118 7 H 4.131784 3.347995 5.445010 2.161658 2.697209 8 C 3.160539 2.385663 3.699681 2.852197 3.345976 9 C 4.476927 3.538776 4.894806 3.928592 4.231236 10 H 5.188088 4.449239 5.541528 4.231080 4.261681 11 H 5.016353 3.828897 5.410684 4.776879 5.196815 12 C 2.296535 2.577547 2.614219 2.225743 2.580542 13 C 3.133239 3.764768 2.828615 3.253795 3.262291 14 H 3.293312 4.332553 2.806367 3.552432 3.454142 15 H 4.021218 4.406129 3.565480 4.119125 4.057585 16 C 1.470319 2.286881 2.435319 1.446033 2.155186 17 H 1.806572 3.074034 2.631614 1.974827 2.480252 18 C 2.623823 1.334945 3.689122 2.442860 3.325402 19 H 3.538494 1.964812 4.599284 3.331307 4.185999 6 7 8 9 10 6 C 0.000000 7 H 1.074701 0.000000 8 C 2.427140 3.229050 0.000000 9 C 3.323123 3.838278 1.333028 0.000000 10 H 3.789554 4.207893 2.095051 1.075872 0.000000 11 H 3.983041 4.390491 2.095728 1.074569 1.851346 12 C 2.673774 3.700205 1.683471 2.836380 3.218985 13 C 3.928103 4.915925 2.689871 3.517490 3.632508 14 H 4.497130 5.489385 3.665709 4.574078 4.658859 15 H 4.605728 5.532073 2.899264 3.342097 3.295287 16 C 2.282161 3.305696 2.713246 4.005482 4.476994 17 H 3.051764 3.949191 3.817406 5.102783 5.523627 18 C 1.593988 2.360579 1.554832 2.560688 3.405633 19 H 2.177904 2.506947 2.216967 2.751797 3.661321 11 12 13 14 15 11 H 0.000000 12 C 3.704711 0.000000 13 C 4.405031 1.334690 0.000000 14 H 5.467530 2.093113 1.074787 0.000000 15 H 4.164654 2.097424 1.073786 1.851437 0.000000 16 C 4.790263 1.536350 2.482913 2.665137 3.475600 17 H 5.895169 2.505656 3.110946 2.901478 4.177026 18 C 2.959489 2.361364 3.665265 4.418760 4.184993 19 H 2.794827 3.395183 4.661999 5.472433 5.060849 16 17 18 19 16 C 0.000000 17 H 1.105400 0.000000 18 C 2.440946 3.433217 0.000000 19 H 3.500930 4.442345 1.087648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.511441 -0.470567 -0.351388 2 8 0 0.153048 -1.042315 -1.184207 3 8 0 2.193495 0.792335 -0.764975 4 6 0 -0.271197 -0.899664 1.693149 5 1 0 -0.532650 -0.394765 2.616217 6 6 0 -1.191504 -1.473889 0.879608 7 1 0 -1.903821 -2.220355 1.180234 8 6 0 -1.483979 0.532319 -0.454783 9 6 0 -2.696479 1.008133 -0.738343 10 1 0 -3.238712 1.587883 -0.012139 11 1 0 -3.134265 0.849999 -1.706866 12 6 0 -0.119554 0.936665 0.444619 13 6 0 0.260026 2.174503 0.768769 14 1 0 1.157154 2.333612 1.338868 15 1 0 -0.308962 3.025520 0.444671 16 6 0 0.740322 -0.258858 0.882465 17 1 0 1.651979 -0.523241 1.448938 18 6 0 -1.053661 -0.952572 -0.620401 19 1 0 -1.749958 -1.529563 -1.224744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5847248 1.0919694 0.9626914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 357.6319193141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998372 0.045088 0.032182 -0.013612 Ang= 6.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229432889084 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.196268962 -0.014326747 -0.215150401 2 8 0.043100260 0.007598320 -0.055356840 3 8 -0.002928791 0.018450714 -0.002862620 4 6 -0.000380493 0.065486406 0.029038892 5 1 -0.023770662 -0.001645738 -0.016895248 6 6 0.005517649 -0.005096520 -0.012535269 7 1 0.008352207 0.002488108 0.006448442 8 6 -0.053314810 -0.056083210 -0.048726403 9 6 -0.010320955 -0.027354514 -0.009612883 10 1 0.014531890 -0.008475033 0.008333067 11 1 -0.008263086 0.013411395 0.000598839 12 6 0.023457970 0.014516512 0.083141501 13 6 0.000388916 0.022241349 -0.000699087 14 1 0.003158985 -0.007195683 0.002809730 15 1 0.001509313 -0.005501952 0.004152296 16 6 -0.143289311 -0.023297696 0.162158901 17 1 -0.041013907 -0.054391369 0.019631674 18 6 -0.021072593 0.046919758 0.049766239 19 1 0.008068456 0.012255903 -0.004240828 ------------------------------------------------------------------- Cartesian Forces: Max 0.215150401 RMS 0.055031029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.281151795 RMS 0.033906824 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.15978 -0.01235 -0.00563 0.00078 0.00537 Eigenvalues --- 0.00760 0.01309 0.01408 0.01621 0.01720 Eigenvalues --- 0.02569 0.02726 0.03156 0.03744 0.03829 Eigenvalues --- 0.04418 0.05096 0.05192 0.05972 0.07299 Eigenvalues --- 0.07784 0.08315 0.08708 0.09508 0.09853 Eigenvalues --- 0.10096 0.10789 0.11160 0.12010 0.13998 Eigenvalues --- 0.15148 0.15653 0.20949 0.22199 0.24884 Eigenvalues --- 0.26276 0.27218 0.27534 0.27563 0.28250 Eigenvalues --- 0.28352 0.29369 0.31108 0.33174 0.37073 Eigenvalues --- 0.39628 0.44919 0.55067 0.64797 0.66468 Eigenvalues --- 0.70853 RFO step: Lambda=-2.59272176D-01 EMin=-1.59780565D-01 Quartic linear search produced a step of 0.69642. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.09914781 RMS(Int)= 0.02248058 Iteration 2 RMS(Cart)= 0.02715671 RMS(Int)= 0.00419476 Iteration 3 RMS(Cart)= 0.00116433 RMS(Int)= 0.00410141 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00410141 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00410141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19901 0.02101 0.15813 -0.11674 0.04624 3.24524 R2 2.82271 -0.01649 0.02115 -0.05059 -0.02943 2.79327 R3 2.77850 0.28115 0.20785 0.23550 0.44787 3.22637 R4 2.52268 0.07386 -0.15908 0.28744 0.12722 2.64990 R5 2.04871 0.00195 0.01240 -0.01234 0.00006 2.04876 R6 2.56234 0.00272 -0.14092 0.10961 -0.03527 2.52707 R7 2.73261 0.05090 0.04740 0.04838 0.09547 2.82808 R8 2.03089 -0.00222 0.00412 -0.01046 -0.00634 2.02455 R9 3.01220 -0.00756 0.06874 -0.10284 -0.03626 2.97594 R10 2.51906 -0.01361 -0.01945 -0.01246 -0.03191 2.48714 R11 3.18130 -0.05024 -0.04591 -0.11241 -0.16028 3.02102 R12 2.93821 0.00763 0.01308 -0.00240 0.01373 2.95193 R13 2.03310 0.00308 0.00515 0.00254 0.00769 2.04080 R14 2.03064 0.00252 0.00401 0.00248 0.00649 2.03713 R15 2.52220 -0.00392 -0.01799 -0.00589 -0.02389 2.49831 R16 2.90328 0.03635 -0.00410 0.04962 0.04109 2.94437 R17 2.03105 0.00410 0.00420 0.00401 0.00820 2.03926 R18 2.02916 0.00420 0.00332 0.00621 0.00953 2.03869 R19 2.08890 0.04535 0.03106 0.04953 0.08059 2.16950 R20 2.05536 0.01435 0.01548 0.01433 0.02982 2.08517 A1 2.11267 -0.00609 -0.03764 0.01542 -0.04471 2.06796 A2 1.61144 -0.02090 -0.10886 0.08539 -0.02345 1.58799 A3 1.92847 0.00301 -0.06674 0.06123 -0.01908 1.90939 A4 2.08848 0.01195 0.06815 -0.06781 -0.00013 2.08835 A5 2.14646 0.00009 -0.01025 0.00120 -0.00888 2.13758 A6 2.02601 -0.00400 -0.01533 0.00432 -0.01012 2.01589 A7 1.90295 0.00121 0.04091 -0.02187 0.01737 1.92031 A8 2.18484 -0.00045 0.02977 -0.02946 0.00153 2.18637 A9 1.94702 0.01952 0.00072 0.03494 0.03274 1.97976 A10 2.15043 -0.01865 -0.03054 -0.00418 -0.03347 2.11696 A11 2.44202 -0.05445 -0.08221 -0.03949 -0.12094 2.32108 A12 2.17726 -0.00287 0.03510 -0.04535 -0.01400 2.16326 A13 1.63282 0.05724 0.03570 0.09850 0.13576 1.76858 A14 2.10271 0.00561 0.00199 0.01073 0.01266 2.11537 A15 2.10571 0.00129 0.00614 -0.00042 0.00566 2.11137 A16 2.07413 -0.00696 -0.00852 -0.00991 -0.01850 2.05563 A17 2.19322 -0.00350 -0.01049 0.00055 -0.00868 2.18454 A18 2.00311 -0.02532 -0.02310 -0.03007 -0.05574 1.94736 A19 2.08668 0.02885 0.03347 0.02966 0.06433 2.15101 A20 2.09845 0.00552 0.00003 0.01251 0.01249 2.11094 A21 2.10717 0.00298 0.00684 0.00164 0.00844 2.11562 A22 2.07724 -0.00853 -0.00706 -0.01401 -0.02111 2.05613 A23 2.45517 -0.05283 -0.02901 -0.09575 -0.11969 2.33548 A24 1.73800 0.01323 0.06771 -0.01998 0.04622 1.78421 A25 1.53386 0.01989 -0.03874 0.08081 0.05042 1.58428 A26 1.68414 0.00417 -0.03196 0.03894 0.00778 1.69193 A27 1.75547 0.00757 0.05120 -0.02218 0.02791 1.78338 A28 2.48775 -0.01789 -0.04922 -0.02705 -0.07641 2.41134 A29 2.04163 0.02409 0.04447 -0.00335 0.03433 2.07595 A30 1.93838 0.00111 0.01428 -0.00996 0.00842 1.94680 A31 1.88426 -0.01956 0.00204 -0.03635 -0.03169 1.85257 A32 1.76009 -0.02353 -0.06799 0.00946 -0.05340 1.70670 A33 1.86923 0.00005 -0.00681 0.00947 0.00138 1.87061 A34 1.96995 0.02030 0.01313 0.03756 0.04614 2.01609 D1 -1.86745 -0.00824 0.13934 -0.12271 0.00872 -1.85874 D2 0.15166 -0.02099 -0.06457 0.01551 -0.04190 0.10976 D3 0.74241 -0.00125 0.05880 -0.03983 0.01183 0.75424 D4 -1.22574 0.00985 0.03681 -0.01256 0.02018 -1.20556 D5 2.56054 0.02145 0.08410 -0.00024 0.07480 2.63534 D6 2.91514 -0.01715 -0.09593 0.03713 -0.05286 2.86228 D7 0.94700 -0.00605 -0.11791 0.06441 -0.04451 0.90249 D8 -1.54991 0.00555 -0.07063 0.07673 0.01011 -1.53980 D9 -0.85602 -0.01056 0.05042 -0.08129 -0.03023 -0.88625 D10 1.15073 -0.02444 0.00248 -0.07856 -0.07122 1.07950 D11 -2.96411 -0.01165 0.02908 -0.06287 -0.02980 -2.99391 D12 -0.96887 0.02094 0.04837 0.01518 0.06295 -0.90592 D13 2.21697 0.01089 0.05059 -0.01716 0.03307 2.25003 D14 2.85158 0.02628 0.03075 0.03772 0.06793 2.91951 D15 -0.24577 0.01624 0.03297 0.00538 0.03805 -0.20772 D16 3.07471 0.00098 -0.05899 0.03574 -0.02306 3.05165 D17 -1.22264 -0.00560 -0.00518 -0.00795 -0.01293 -1.23557 D18 1.33440 -0.01995 -0.05122 -0.02943 -0.08171 1.25268 D19 -0.69351 -0.00235 -0.04249 0.01455 -0.02813 -0.72164 D20 1.29232 -0.00893 0.01132 -0.02915 -0.01800 1.27432 D21 -2.43383 -0.02329 -0.03471 -0.05063 -0.08678 -2.52061 D22 0.92577 0.02446 -0.01861 0.07708 0.05805 0.98382 D23 -1.17800 0.02706 -0.01433 0.08450 0.06841 -1.10959 D24 3.04176 0.01506 0.00731 0.03476 0.04055 3.08231 D25 -2.17260 0.01414 -0.01815 0.04628 0.02855 -2.14406 D26 2.00681 0.01674 -0.01387 0.05370 0.03891 2.04572 D27 -0.05661 0.00473 0.00777 0.00396 0.01105 -0.04557 D28 -0.56185 0.00924 0.06800 -0.03534 0.03085 -0.53099 D29 2.54110 0.00729 0.05006 -0.02315 0.02511 2.56621 D30 2.23573 0.02113 0.00369 0.05583 0.06132 2.29705 D31 -0.94450 0.01918 -0.01425 0.06802 0.05557 -0.88893 D32 -0.46853 0.00322 -0.05643 0.05671 0.00308 -0.46545 D33 2.69337 0.00172 -0.04660 0.04853 0.00729 2.70066 D34 2.95442 -0.00477 -0.00892 -0.00599 -0.01426 2.94016 D35 -0.16687 -0.00627 0.00092 -0.01417 -0.01005 -0.17693 D36 2.37358 -0.00870 0.03660 -0.04501 -0.00114 2.37244 D37 -1.73386 0.00620 0.05598 -0.04826 0.01156 -1.72230 D38 0.25471 0.00146 0.01516 -0.01724 0.00047 0.25518 D39 -0.98735 -0.01652 -0.02059 -0.00010 -0.01399 -1.00134 D40 1.18840 -0.00162 -0.00120 -0.00335 -0.00129 1.18711 D41 -3.10622 -0.00636 -0.04202 0.02766 -0.01238 -3.11860 D42 -3.12868 0.00138 0.00625 -0.00035 0.00764 -3.12104 D43 -0.01460 -0.00024 -0.00652 0.00523 0.00045 -0.01415 D44 -0.00828 0.00235 -0.00420 0.00754 0.00159 -0.00670 D45 3.10579 0.00073 -0.01698 0.01312 -0.00561 3.10019 D46 1.42782 -0.03131 -0.01111 -0.05037 -0.06126 1.36656 D47 -1.08498 0.01932 0.00573 0.04617 0.04769 -1.03729 D48 -3.12522 0.01330 0.00187 0.04876 0.04524 -3.07998 D49 -1.69481 -0.03236 -0.00178 -0.05769 -0.05626 -1.75107 D50 2.07558 0.01827 0.01507 0.03884 0.05269 2.12826 D51 0.03533 0.01226 0.01120 0.04143 0.05023 0.08557 Item Value Threshold Converged? Maximum Force 0.281152 0.000450 NO RMS Force 0.033907 0.000300 NO Maximum Displacement 0.394496 0.001800 NO RMS Displacement 0.116152 0.001200 NO Predicted change in Energy=-1.740559D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.156808 -1.632738 -0.480606 2 8 0 -1.698249 -0.010707 -0.152136 3 8 0 -1.175060 -2.708131 -0.226464 4 6 0 -4.308302 -0.590738 1.245015 5 1 0 -4.957193 -0.913632 2.051292 6 6 0 -3.784224 0.638480 1.193597 7 1 0 -4.338488 1.551354 1.278651 8 6 0 -1.817157 -0.068700 2.296888 9 6 0 -1.399607 0.563256 3.373228 10 1 0 -1.811004 0.341904 4.346897 11 1 0 -0.606138 1.290784 3.316624 12 6 0 -2.390073 -1.540695 2.050516 13 6 0 -2.116424 -2.598663 2.794582 14 1 0 -2.527191 -3.567240 2.554485 15 1 0 -1.451494 -2.529832 3.641343 16 6 0 -3.299998 -1.597324 0.786994 17 1 0 -3.955119 -2.364084 0.238441 18 6 0 -2.225513 0.645820 0.969165 19 1 0 -1.913804 1.700691 0.881808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.717310 0.000000 3 O 1.478137 2.748700 0.000000 4 C 2.948298 3.016761 4.057809 0.000000 5 H 3.843147 4.036221 4.765808 1.084160 0.000000 6 C 3.257279 2.565878 4.474831 1.337266 2.126159 7 H 4.241834 3.384974 5.515058 2.142569 2.656300 8 C 3.205628 2.452594 3.707585 2.754046 3.260990 9 C 4.499753 3.584245 4.869310 3.784376 4.072485 10 H 5.227196 4.514238 5.533784 4.089987 4.092027 11 H 5.036915 3.862497 5.372938 4.640874 5.039068 12 C 2.543513 2.769685 2.832631 2.287106 2.642597 13 C 3.414893 3.944050 3.166207 3.352201 3.385524 14 H 3.618184 4.545533 3.209361 3.707645 3.633146 15 H 4.276998 4.560412 3.881770 4.202836 4.174960 16 C 1.707322 2.442318 2.603142 1.496555 2.193668 17 H 2.070222 3.283960 2.839583 2.069465 2.528713 18 C 2.701551 1.402266 3.712407 2.437864 3.326404 19 H 3.609290 2.011066 4.605619 3.334095 4.179067 6 7 8 9 10 6 C 0.000000 7 H 1.071346 0.000000 8 C 2.363622 3.165201 0.000000 9 C 3.231540 3.741739 1.316140 0.000000 10 H 3.731602 4.155127 2.090734 1.079942 0.000000 11 H 3.877238 4.260478 2.086774 1.078004 1.847576 12 C 2.725210 3.735354 1.598656 2.675295 3.025370 13 C 3.977914 4.945529 2.595760 3.293386 3.339146 14 H 4.595675 5.577505 3.579146 4.359219 4.359710 15 H 4.633712 5.529297 2.828151 3.105120 2.978912 16 C 2.323493 3.351771 2.610611 3.868876 4.318636 17 H 3.155458 4.069357 3.751916 4.992680 5.366471 18 C 1.574802 2.319577 1.562096 2.543316 3.416615 19 H 2.173471 2.461479 2.267717 2.786635 3.723401 11 12 13 14 15 11 H 0.000000 12 C 3.578090 0.000000 13 C 4.204913 1.322049 0.000000 14 H 5.279366 2.092766 1.079128 0.000000 15 H 3.926471 2.095245 1.078830 1.847864 0.000000 16 C 4.690104 1.558094 2.536519 2.757140 3.526165 17 H 5.835147 2.531986 3.157480 2.974999 4.227925 18 C 2.923854 2.444840 3.724341 4.511554 4.221896 19 H 2.793984 3.478404 4.710011 5.561043 5.072090 16 17 18 19 16 C 0.000000 17 H 1.148048 0.000000 18 C 2.493872 3.547536 0.000000 19 H 3.578747 4.593831 1.103426 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679023 -0.420017 -0.191865 2 8 0 0.427370 -1.198197 -1.073314 3 8 0 2.268315 0.816694 -0.746995 4 6 0 -0.500155 -0.763040 1.764146 5 1 0 -0.964369 -0.238924 2.591920 6 6 0 -1.204315 -1.485084 0.886030 7 1 0 -1.907454 -2.252787 1.139035 8 6 0 -1.406764 0.354753 -0.583910 9 6 0 -2.592984 0.730684 -1.012607 10 1 0 -3.227946 1.367594 -0.414740 11 1 0 -2.945524 0.445318 -1.990552 12 6 0 -0.324560 1.042275 0.370999 13 6 0 -0.183660 2.344792 0.548227 14 1 0 0.584578 2.736701 1.196868 15 1 0 -0.810256 3.051092 0.026314 16 6 0 0.588319 -0.016951 1.058275 17 1 0 1.438554 -0.042034 1.829304 18 6 0 -0.895516 -1.120992 -0.614664 19 1 0 -1.479624 -1.813299 -1.244805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5067709 1.0578151 0.9243583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1488709993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996186 0.055278 0.052928 -0.041912 Ang= 10.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.918351405402E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.045381632 0.016066523 -0.044660789 2 8 0.007171904 0.008455959 -0.012354359 3 8 -0.010808171 0.017868005 0.000754911 4 6 0.027121294 0.012341422 0.010862622 5 1 -0.022274508 -0.003246438 -0.018016444 6 6 0.012774742 0.008912847 -0.021271785 7 1 0.005450123 0.004922126 0.005826482 8 6 -0.044450011 -0.052218318 -0.056739524 9 6 0.003959600 -0.006129767 0.010517590 10 1 0.013876365 -0.007982204 0.005782380 11 1 -0.008850519 0.012803711 0.002389747 12 6 0.000577549 0.028034978 0.009050165 13 6 0.001614537 0.002669943 0.002214607 14 1 0.003104934 -0.003914573 0.003216257 15 1 -0.000133632 -0.004570876 0.002805379 16 6 -0.036621067 -0.028228112 0.046281941 17 1 -0.000874814 -0.018685640 0.035576051 18 6 -0.005462376 0.012899024 0.020319072 19 1 0.008442419 0.000001390 -0.002554301 ------------------------------------------------------------------- Cartesian Forces: Max 0.056739524 RMS 0.020432779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060021372 RMS 0.012684901 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.38D-01 DEPred=-1.74D-01 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9752D+00 Trust test= 7.91D-01 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.21111 -0.01254 -0.00577 0.00078 0.00537 Eigenvalues --- 0.00760 0.01305 0.01407 0.01623 0.01719 Eigenvalues --- 0.02570 0.02713 0.03136 0.03706 0.03827 Eigenvalues --- 0.04548 0.05100 0.05196 0.06216 0.07317 Eigenvalues --- 0.07797 0.08314 0.08661 0.09292 0.09868 Eigenvalues --- 0.10017 0.11030 0.11457 0.12008 0.13960 Eigenvalues --- 0.15491 0.15678 0.19803 0.22338 0.24795 Eigenvalues --- 0.26138 0.27219 0.27535 0.27584 0.28242 Eigenvalues --- 0.28366 0.29331 0.31130 0.32918 0.37059 Eigenvalues --- 0.41316 0.45442 0.55224 0.62200 0.66142 Eigenvalues --- 0.70842 RFO step: Lambda=-2.11257881D-01 EMin=-2.11113578D-01 I= 1 Eig= -2.11D-01 Dot1= -2.37D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.25D-02 Dot1= -1.16D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -5.77D-03 Dot1= -1.06D-02 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.45D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.44D-02. Quartic linear search produced a step of 0.94089. Iteration 1 RMS(Cart)= 0.09631267 RMS(Int)= 0.02236174 Iteration 2 RMS(Cart)= 0.02643079 RMS(Int)= 0.00684309 Iteration 3 RMS(Cart)= 0.00030675 RMS(Int)= 0.00683586 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00683586 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00683586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24524 -0.00421 0.04351 0.15717 0.20912 3.45436 R2 2.79327 -0.02005 -0.02769 0.03225 0.00456 2.79783 R3 3.22637 0.06002 0.42140 0.00229 0.42691 3.65328 R4 2.64990 0.00223 0.11970 -0.21639 -0.09529 2.55461 R5 2.04876 0.00090 0.00005 0.01702 0.01708 2.06584 R6 2.52707 0.01354 -0.03319 -0.09845 -0.13939 2.38767 R7 2.82808 0.00585 0.08983 0.00986 0.09638 2.92446 R8 2.02455 0.00184 -0.00597 0.00657 0.00060 2.02515 R9 2.97594 -0.01829 -0.03411 0.08639 0.05013 3.02608 R10 2.48714 0.01751 -0.03003 0.00583 -0.02420 2.46295 R11 3.02102 -0.03391 -0.15080 -0.12353 -0.27616 2.74486 R12 2.95193 -0.00250 0.01292 0.06864 0.08741 3.03934 R13 2.04080 0.00156 0.00724 0.00107 0.00831 2.04910 R14 2.03713 0.00200 0.00611 0.00159 0.00770 2.04483 R15 2.49831 0.01024 -0.02248 0.00455 -0.01793 2.48038 R16 2.94437 -0.01265 0.03866 -0.04743 -0.01649 2.92788 R17 2.03926 0.00162 0.00772 0.00014 0.00786 2.04712 R18 2.03869 0.00183 0.00897 -0.00167 0.00730 2.04600 R19 2.16950 -0.00402 0.07583 -0.01236 0.06346 2.23296 R20 2.08517 0.00259 0.02805 -0.00005 0.02800 2.11317 A1 2.06796 -0.01059 -0.04207 -0.06998 -0.13881 1.92914 A2 1.58799 0.00956 -0.02206 -0.11064 -0.13206 1.45593 A3 1.90939 -0.00901 -0.01795 -0.12505 -0.15969 1.74970 A4 2.08835 -0.00503 -0.00012 0.07585 0.07319 2.16154 A5 2.13758 -0.00027 -0.00836 -0.01551 -0.02261 2.11497 A6 2.01589 -0.00356 -0.00953 -0.01268 -0.02110 1.99478 A7 1.92031 0.00423 0.01634 0.04470 0.05752 1.97784 A8 2.18637 0.00521 0.00144 0.03385 0.03564 2.22201 A9 1.97976 0.00344 0.03080 -0.05237 -0.02420 1.95556 A10 2.11696 -0.00855 -0.03150 0.01890 -0.01217 2.10479 A11 2.32108 -0.03071 -0.11379 0.08341 -0.02967 2.29140 A12 2.16326 0.00028 -0.01317 -0.06922 -0.08537 2.07788 A13 1.76858 0.03119 0.12774 0.00472 0.13255 1.90113 A14 2.11537 0.00376 0.01191 0.00060 0.01250 2.12786 A15 2.11137 0.00318 0.00532 0.00064 0.00596 2.11733 A16 2.05563 -0.00696 -0.01740 -0.00091 -0.01831 2.03732 A17 2.18454 -0.00122 -0.00817 -0.01069 -0.01603 2.16851 A18 1.94736 -0.00939 -0.05245 0.00818 -0.05041 1.89696 A19 2.15101 0.01059 0.06053 0.00216 0.06552 2.21653 A20 2.11094 0.00415 0.01175 -0.00534 0.00634 2.11728 A21 2.11562 0.00300 0.00794 0.00433 0.01221 2.12782 A22 2.05613 -0.00716 -0.01986 0.00056 -0.01937 2.03676 A23 2.33548 -0.03396 -0.11262 0.00027 -0.10317 2.23231 A24 1.78421 -0.00067 0.04349 0.09548 0.13550 1.91972 A25 1.58428 0.01936 0.04744 -0.02922 0.03853 1.62281 A26 1.69193 0.01222 0.00732 -0.03671 -0.02707 1.66486 A27 1.78338 0.00359 0.02626 0.04751 0.06725 1.85063 A28 2.41134 -0.01598 -0.07189 -0.10016 -0.17225 2.23909 A29 2.07595 0.00471 0.03230 -0.01065 0.01219 2.08814 A30 1.94680 -0.00600 0.00792 0.05360 0.06342 2.01022 A31 1.85257 -0.00813 -0.02981 0.02576 0.00010 1.85268 A32 1.70670 -0.00270 -0.05024 -0.06288 -0.10200 1.60469 A33 1.87061 0.00217 0.00130 0.00121 -0.00112 1.86949 A34 2.01609 0.01219 0.04342 -0.01573 0.02053 2.03662 D1 -1.85874 -0.00206 0.00820 0.20051 0.19163 -1.66711 D2 0.10976 -0.00946 -0.03943 -0.02824 -0.05744 0.05231 D3 0.75424 0.00192 0.01113 0.07398 0.07319 0.82743 D4 -1.20556 0.00538 0.01899 0.02217 0.03984 -1.16572 D5 2.63534 0.01568 0.07038 0.11209 0.16464 2.79998 D6 2.86228 -0.00763 -0.04974 -0.07716 -0.11936 2.74292 D7 0.90249 -0.00416 -0.04188 -0.12897 -0.15270 0.74978 D8 -1.53980 0.00614 0.00951 -0.03904 -0.02790 -1.56771 D9 -0.88625 -0.00916 -0.02845 -0.00505 -0.03464 -0.92089 D10 1.07950 -0.01420 -0.06701 -0.05404 -0.11379 0.96571 D11 -2.99391 -0.00853 -0.02804 -0.02057 -0.04145 -3.03536 D12 -0.90592 0.01640 0.05923 0.04168 0.10088 -0.80504 D13 2.25003 0.00805 0.03111 0.01162 0.04260 2.29263 D14 2.91951 0.01703 0.06392 0.02059 0.08591 3.00542 D15 -0.20772 0.00868 0.03580 -0.00947 0.02763 -0.18009 D16 3.05165 -0.00276 -0.02170 -0.07381 -0.09197 2.95968 D17 -1.23557 -0.00950 -0.01217 0.02866 0.01648 -1.21909 D18 1.25268 -0.01956 -0.07688 -0.08059 -0.16042 1.09226 D19 -0.72164 -0.00221 -0.02647 -0.05767 -0.08155 -0.80319 D20 1.27432 -0.00895 -0.01693 0.04480 0.02691 1.30122 D21 -2.52061 -0.01901 -0.08165 -0.06444 -0.14999 -2.67060 D22 0.98382 0.01560 0.05462 0.02155 0.07730 1.06112 D23 -1.10959 0.02272 0.06436 0.00535 0.06583 -1.04377 D24 3.08231 0.00977 0.03815 0.04956 0.08489 -3.11599 D25 -2.14406 0.00750 0.02686 -0.00734 0.02300 -2.12105 D26 2.04572 0.01461 0.03661 -0.02355 0.01153 2.05725 D27 -0.04557 0.00167 0.01040 0.02067 0.03059 -0.01498 D28 -0.53099 0.00919 0.02903 -0.03887 -0.00953 -0.54052 D29 2.56621 0.00831 0.02362 -0.02981 -0.00587 2.56034 D30 2.29705 0.01869 0.05769 0.05477 0.11215 2.40920 D31 -0.88893 0.01781 0.05229 0.06383 0.11580 -0.77313 D32 -0.46545 0.00288 0.00290 0.01697 0.02478 -0.44067 D33 2.70066 0.00342 0.00686 0.03284 0.04969 2.75034 D34 2.94016 -0.00341 -0.01342 -0.04824 -0.06208 2.87808 D35 -0.17693 -0.00286 -0.00946 -0.03238 -0.03717 -0.21410 D36 2.37244 -0.00259 -0.00107 -0.01467 -0.00507 2.36737 D37 -1.72230 -0.00135 0.01088 -0.03961 -0.02501 -1.74731 D38 0.25518 0.00393 0.00045 -0.08016 -0.07775 0.17743 D39 -1.00134 -0.00390 -0.01316 0.07177 0.07505 -0.92628 D40 1.18711 -0.00267 -0.00121 0.04683 0.05511 1.24222 D41 -3.11860 0.00261 -0.01164 0.00628 0.00237 -3.11622 D42 -3.12104 0.00157 0.00719 0.01316 0.02439 -3.09665 D43 -0.01415 0.00123 0.00042 -0.00250 0.00196 -0.01219 D44 -0.00670 0.00067 0.00149 -0.00443 -0.00698 -0.01367 D45 3.10019 0.00033 -0.00527 -0.02009 -0.02940 3.07078 D46 1.36656 -0.01904 -0.05763 0.03667 -0.02078 1.34578 D47 -1.03729 0.01322 0.04487 0.01308 0.04950 -0.98778 D48 -3.07998 0.00247 0.04257 0.05342 0.07919 -3.00079 D49 -1.75107 -0.01831 -0.05294 0.05240 0.00641 -1.74467 D50 2.12826 0.01394 0.04957 0.02880 0.07669 2.20495 D51 0.08557 0.00319 0.04726 0.06915 0.10638 0.19195 Item Value Threshold Converged? Maximum Force 0.060021 0.000450 NO RMS Force 0.012685 0.000300 NO Maximum Displacement 0.518591 0.001800 NO RMS Displacement 0.110881 0.001200 NO Predicted change in Energy=-3.987529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.146836 -1.627010 -0.755032 2 8 0 -1.721999 0.066387 -0.213376 3 8 0 -1.109933 -2.588195 -0.315737 4 6 0 -4.264456 -0.496018 1.256095 5 1 0 -4.925262 -0.784843 2.077677 6 6 0 -3.772492 0.665885 1.189859 7 1 0 -4.284131 1.596941 1.330670 8 6 0 -1.922440 -0.195055 2.267683 9 6 0 -1.503086 0.437999 3.326960 10 1 0 -1.891045 0.220530 4.315890 11 1 0 -0.720794 1.182949 3.264015 12 6 0 -2.411879 -1.551396 2.092780 13 6 0 -2.099527 -2.556293 2.877276 14 1 0 -2.459520 -3.558533 2.678709 15 1 0 -1.431032 -2.437729 3.720652 16 6 0 -3.280400 -1.604306 0.810822 17 1 0 -3.948964 -2.494853 0.415595 18 6 0 -2.194721 0.635932 0.917828 19 1 0 -1.843327 1.697412 0.901954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.827969 0.000000 3 O 1.480549 2.726153 0.000000 4 C 3.131787 2.989939 4.098643 0.000000 5 H 4.056247 4.029195 4.851520 1.093198 0.000000 6 C 3.418001 2.555971 4.465991 1.263501 2.054680 7 H 4.394547 3.360237 5.504684 2.094380 2.577201 8 C 3.352262 2.502835 3.614048 2.568838 3.066087 9 C 4.619669 3.566511 4.752016 3.575757 3.842829 10 H 5.403063 4.535040 5.472754 3.938130 3.902159 11 H 5.107075 3.787001 5.214171 4.405476 4.791362 12 C 2.861118 2.900261 2.927621 2.290394 2.627722 13 C 3.749595 4.071008 3.342999 3.399982 3.429602 14 H 3.952105 4.695546 3.424858 3.828920 3.759585 15 H 4.604497 4.672456 4.051935 4.227598 4.200124 16 C 1.933231 2.503759 2.635924 1.547559 2.232042 17 H 2.317581 3.451800 2.933199 2.191190 2.576783 18 C 2.814545 1.351840 3.618486 2.383179 3.289332 19 H 3.726862 1.979627 4.515203 3.286095 4.128224 6 7 8 9 10 6 C 0.000000 7 H 1.071665 0.000000 8 C 2.307729 3.109152 0.000000 9 C 3.125594 3.614212 1.303335 0.000000 10 H 3.675630 4.066067 2.090179 1.084337 0.000000 11 H 3.725901 4.075117 2.082193 1.082078 1.844499 12 C 2.753701 3.741412 1.452516 2.511334 2.890192 13 C 4.003576 4.941036 2.445078 3.086056 3.134297 14 H 4.667578 5.632525 3.430799 4.160200 4.157505 15 H 4.638941 5.489149 2.717019 2.903446 2.762655 16 C 2.353634 3.394953 2.439772 3.696053 4.188775 17 H 3.258971 4.206243 3.581354 4.802081 5.178864 18 C 1.601331 2.336581 1.608349 2.514250 3.436801 19 H 2.206494 2.480204 2.335146 2.753641 3.720002 11 12 13 14 15 11 H 0.000000 12 C 3.421726 0.000000 13 C 4.004048 1.312560 0.000000 14 H 5.084035 2.091455 1.083287 0.000000 15 H 3.717831 2.097050 1.082695 1.843810 0.000000 16 C 4.509826 1.549369 2.563391 2.825217 3.547093 17 H 5.662226 2.462862 3.079621 2.910592 4.155316 18 C 2.824231 2.492404 3.746838 4.556793 4.229237 19 H 2.665349 3.506575 4.696971 5.582250 5.021398 16 17 18 19 16 C 0.000000 17 H 1.181632 0.000000 18 C 2.491750 3.623730 0.000000 19 H 3.602058 4.716496 1.118243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.919061 -0.295175 -0.054373 2 8 0 0.643921 -1.238269 -0.963255 3 8 0 2.170373 1.006593 -0.713362 4 6 0 -0.636206 -0.758987 1.695936 5 1 0 -1.268961 -0.289156 2.453538 6 6 0 -1.114058 -1.577905 0.860792 7 1 0 -1.776022 -2.396846 1.059804 8 6 0 -1.353522 0.217460 -0.569222 9 6 0 -2.524660 0.391882 -1.113918 10 1 0 -3.301627 0.972532 -0.629196 11 1 0 -2.754661 -0.007491 -2.092945 12 6 0 -0.570860 1.065498 0.312863 13 6 0 -0.681716 2.372058 0.371411 14 1 0 -0.044320 2.962708 1.018226 15 1 0 -1.374075 2.916539 -0.258198 16 6 0 0.434866 0.179347 1.089906 17 1 0 1.142911 0.487136 1.984441 18 6 0 -0.668401 -1.236004 -0.638793 19 1 0 -1.155235 -1.989311 -1.306618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5003235 1.0347616 0.8809518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9378125190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997067 0.028105 0.036134 -0.061335 Ang= 8.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.856950136284E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004612763 0.038273442 0.077644526 2 8 0.011341721 -0.022981344 -0.046327783 3 8 -0.013973533 0.014996587 -0.016825595 4 6 -0.014288328 -0.113228288 0.007715609 5 1 -0.021610615 -0.007637854 -0.019171624 6 6 0.060883799 0.106888508 -0.034874575 7 1 0.005228103 0.007032699 0.004585858 8 6 -0.003322455 0.013989181 -0.063422160 9 6 0.016007008 0.014188295 0.036214382 10 1 0.012847804 -0.006070594 0.003278164 11 1 -0.009627653 0.011221871 0.003169945 12 6 -0.018818652 -0.003753388 -0.041172275 13 6 0.003213649 -0.024790567 0.009979369 14 1 0.003195306 -0.001620239 0.003691032 15 1 -0.002197480 -0.003521978 0.002170642 16 6 -0.035917690 -0.040167194 -0.004561091 17 1 0.020370924 0.014710230 0.032367718 18 6 -0.024406285 0.010300649 0.044832310 19 1 0.006461612 -0.007830016 0.000705546 ------------------------------------------------------------------- Cartesian Forces: Max 0.113228288 RMS 0.031937085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119524325 RMS 0.018508590 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.79789 -0.01426 -0.00596 0.00077 0.00536 Eigenvalues --- 0.00760 0.01288 0.01382 0.01600 0.01719 Eigenvalues --- 0.02535 0.02675 0.03082 0.03621 0.03825 Eigenvalues --- 0.04359 0.05062 0.05165 0.05518 0.07210 Eigenvalues --- 0.07799 0.08303 0.08341 0.09074 0.09780 Eigenvalues --- 0.10027 0.10545 0.11184 0.11989 0.13455 Eigenvalues --- 0.13935 0.15384 0.17115 0.20183 0.24685 Eigenvalues --- 0.25588 0.26466 0.27218 0.27535 0.27793 Eigenvalues --- 0.28248 0.28437 0.29817 0.32082 0.33966 Eigenvalues --- 0.39306 0.45409 0.49218 0.62115 0.66866 Eigenvalues --- 0.71384 RFO step: Lambda=-7.99769376D-01 EMin=-7.97890447D-01 I= 1 Eig= -7.98D-01 Dot1= -2.30D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.43D-02 Dot1= 5.06D-03 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -5.96D-03 Dot1= -4.90D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 3.30D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.14D-03. Quartic linear search produced a step of -0.45605. Iteration 1 RMS(Cart)= 0.06358648 RMS(Int)= 0.01391819 Iteration 2 RMS(Cart)= 0.01143224 RMS(Int)= 0.00276090 Iteration 3 RMS(Cart)= 0.00007847 RMS(Int)= 0.00275987 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00275987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45436 -0.03012 -0.09537 -0.10961 -0.20708 3.24728 R2 2.79783 -0.02451 -0.00208 -0.02494 -0.02702 2.77081 R3 3.65328 -0.03267 -0.19469 0.25226 0.05982 3.71310 R4 2.55461 0.01936 0.04346 0.28237 0.32257 2.87718 R5 2.06584 0.00067 -0.00779 -0.01397 -0.02176 2.04409 R6 2.38767 0.11952 0.06357 0.08441 0.14943 2.53710 R7 2.92446 -0.02165 -0.04396 0.05188 0.01020 2.93466 R8 2.02515 0.00422 -0.00027 -0.01198 -0.01225 2.01290 R9 3.02608 -0.02268 -0.02286 -0.08451 -0.10824 2.91784 R10 2.46295 0.05025 0.01104 -0.02827 -0.01724 2.44571 R11 2.74486 0.04680 0.12594 -0.04940 0.07645 2.82130 R12 3.03934 -0.00643 -0.03986 0.00986 -0.03295 3.00638 R13 2.04910 -0.00039 -0.00379 0.00128 -0.00250 2.04660 R14 2.04483 0.00058 -0.00351 0.00036 -0.00315 2.04168 R15 2.48038 0.03339 0.00818 -0.01415 -0.00598 2.47440 R16 2.92788 -0.02188 0.00752 0.06021 0.07077 2.99866 R17 2.04712 -0.00024 -0.00358 0.00249 -0.00109 2.04602 R18 2.04600 -0.00005 -0.00333 0.00435 0.00102 2.04701 R19 2.23296 -0.03344 -0.02894 0.05813 0.02918 2.26214 R20 2.11317 -0.00541 -0.01277 0.01016 -0.00261 2.11057 A1 1.92914 -0.00430 0.06331 0.09535 0.14614 2.07528 A2 1.45593 0.04152 0.06022 0.04996 0.10988 1.56581 A3 1.74970 0.00635 0.07282 0.10695 0.16927 1.91898 A4 2.16154 -0.01883 -0.03338 -0.04649 -0.07989 2.08165 A5 2.11497 0.00765 0.01031 -0.00546 0.00344 2.11841 A6 1.99478 0.00062 0.00962 0.00960 0.01892 2.01371 A7 1.97784 -0.00796 -0.02623 -0.02520 -0.04996 1.92788 A8 2.22201 0.00806 -0.01625 -0.05407 -0.06935 2.15266 A9 1.95556 -0.00256 0.01104 0.02977 0.03972 1.99529 A10 2.10479 -0.00572 0.00555 0.02293 0.02923 2.13401 A11 2.29140 -0.01299 0.01353 -0.00495 0.00933 2.30074 A12 2.07788 0.00387 0.03894 -0.05572 -0.01485 2.06303 A13 1.90113 0.00988 -0.06045 0.06860 0.00681 1.90794 A14 2.12786 0.00284 -0.00570 0.00376 -0.00196 2.12591 A15 2.11733 0.00413 -0.00272 -0.00564 -0.00838 2.10895 A16 2.03732 -0.00695 0.00835 0.00235 0.01068 2.04800 A17 2.16851 0.00640 0.00731 0.00864 0.01504 2.18354 A18 1.89696 0.00163 0.02299 -0.02889 -0.00384 1.89311 A19 2.21653 -0.00812 -0.02988 0.02022 -0.01064 2.20589 A20 2.11728 0.00414 -0.00289 0.00697 0.00405 2.12133 A21 2.12782 0.00219 -0.00557 -0.00407 -0.00966 2.11816 A22 2.03676 -0.00625 0.00884 -0.00244 0.00637 2.04313 A23 2.23231 -0.02179 0.04705 -0.06132 -0.01415 2.21816 A24 1.91972 -0.02355 -0.06180 -0.01198 -0.07350 1.84621 A25 1.62281 0.02329 -0.01757 0.10684 0.08238 1.70520 A26 1.66486 0.02685 0.01234 0.01817 0.02833 1.69319 A27 1.85063 -0.00655 -0.03067 -0.02872 -0.05660 1.79403 A28 2.23909 -0.00476 0.07855 -0.04633 0.03324 2.27233 A29 2.08814 -0.00880 -0.00556 -0.02522 -0.03047 2.05767 A30 2.01022 -0.01338 -0.02892 0.02055 -0.00830 2.00192 A31 1.85268 0.00097 -0.00005 -0.04016 -0.04059 1.81209 A32 1.60469 0.01902 0.04652 0.02207 0.06564 1.67034 A33 1.86949 -0.00026 0.00051 0.01967 0.02062 1.89011 A34 2.03662 0.00431 -0.00936 0.01150 0.00304 2.03966 D1 -1.66711 -0.01993 -0.08739 -0.09370 -0.18830 -1.85540 D2 0.05231 0.00213 0.02620 0.03297 0.06044 0.11276 D3 0.82743 0.00139 -0.03338 -0.03261 -0.06809 0.75933 D4 -1.16572 0.00213 -0.01817 -0.00127 -0.02767 -1.19338 D5 2.79998 0.00448 -0.07508 -0.00170 -0.07757 2.72241 D6 2.74292 0.00290 0.05443 0.06580 0.12519 2.86812 D7 0.74978 0.00364 0.06964 0.09715 0.16562 0.91540 D8 -1.56771 0.00599 0.01273 0.09672 0.11571 -1.45200 D9 -0.92089 -0.01573 0.01580 -0.09354 -0.07894 -0.99984 D10 0.96571 -0.00636 0.05190 -0.06574 -0.01868 0.94703 D11 -3.03536 -0.01020 0.01890 -0.06891 -0.05433 -3.08969 D12 -0.80504 0.01059 -0.04600 -0.01571 -0.06259 -0.86763 D13 2.29263 0.00444 -0.01943 -0.05126 -0.07077 2.22186 D14 3.00542 0.01038 -0.03918 0.01263 -0.02905 2.97638 D15 -0.18009 0.00423 -0.01260 -0.02292 -0.03723 -0.21732 D16 2.95968 -0.00180 0.04194 0.05758 0.09759 3.05727 D17 -1.21909 -0.02114 -0.00752 0.02346 0.01568 -1.20342 D18 1.09226 -0.01622 0.07316 -0.03060 0.04315 1.13541 D19 -0.80319 0.00151 0.03719 0.02645 0.06218 -0.74101 D20 1.30122 -0.01784 -0.01227 -0.00768 -0.01974 1.28148 D21 -2.67060 -0.01291 0.06840 -0.06174 0.00773 -2.66287 D22 1.06112 0.00933 -0.03525 0.09694 0.05986 1.12098 D23 -1.04377 0.01588 -0.03002 0.06652 0.03764 -1.00613 D24 -3.11599 0.00430 -0.03871 0.04201 0.00235 -3.11364 D25 -2.12105 0.00404 -0.01049 0.06188 0.04896 -2.07209 D26 2.05725 0.01059 -0.00526 0.03145 0.02673 2.08398 D27 -0.01498 -0.00099 -0.01395 0.00695 -0.00855 -0.02353 D28 -0.54052 0.00840 0.00435 -0.05112 -0.04692 -0.58744 D29 2.56034 0.00897 0.00268 -0.03704 -0.03451 2.52583 D30 2.40920 0.01533 -0.05114 0.01423 -0.03677 2.37243 D31 -0.77313 0.01590 -0.05281 0.02831 -0.02436 -0.79748 D32 -0.44067 -0.00192 -0.01130 0.04137 0.02829 -0.41237 D33 2.75034 0.00028 -0.02266 0.04140 0.01539 2.76573 D34 2.87808 -0.00809 0.02831 -0.00910 0.02072 2.89880 D35 -0.21410 -0.00589 0.01695 -0.00908 0.00782 -0.20628 D36 2.36737 -0.00384 0.00231 -0.03774 -0.03803 2.32934 D37 -1.74731 -0.00764 0.01140 -0.04658 -0.03714 -1.78444 D38 0.17743 0.00345 0.03546 -0.00948 0.02505 0.20249 D39 -0.92628 -0.00064 -0.03423 0.00954 -0.02917 -0.95545 D40 1.24222 -0.00444 -0.02513 0.00071 -0.02827 1.21395 D41 -3.11622 0.00665 -0.00108 0.03780 0.03392 -3.08231 D42 -3.09665 0.00170 -0.01112 0.00158 -0.01094 -3.10759 D43 -0.01219 0.00319 -0.00090 0.01143 0.00914 -0.00305 D44 -0.01367 -0.00052 0.00318 0.00008 0.00466 -0.00902 D45 3.07078 0.00097 0.01341 0.00993 0.02473 3.09552 D46 1.34578 -0.01555 0.00948 -0.03943 -0.02769 1.31809 D47 -0.98778 0.00520 -0.02258 0.02706 0.00599 -0.98179 D48 -3.00079 -0.00827 -0.03611 0.07161 0.04112 -2.95968 D49 -1.74467 -0.01381 -0.00292 -0.03892 -0.04173 -1.78640 D50 2.20495 0.00694 -0.03498 0.02756 -0.00805 2.19691 D51 0.19195 -0.00653 -0.04851 0.07212 0.02707 0.21902 Item Value Threshold Converged? Maximum Force 0.119524 0.000450 NO RMS Force 0.018509 0.000300 NO Maximum Displacement 0.416008 0.001800 NO RMS Displacement 0.063960 0.001200 NO Predicted change in Energy=-1.531829D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.071764 -1.579581 -0.690225 2 8 0 -1.669408 0.043741 -0.295518 3 8 0 -1.050638 -2.620432 -0.535879 4 6 0 -4.324029 -0.527232 1.252144 5 1 0 -4.977481 -0.786559 2.074207 6 6 0 -3.755009 0.685839 1.167352 7 1 0 -4.299253 1.596019 1.267252 8 6 0 -1.919475 -0.174108 2.305171 9 6 0 -1.479709 0.463612 3.341947 10 1 0 -1.865152 0.272088 4.335763 11 1 0 -0.689424 1.194370 3.248511 12 6 0 -2.409851 -1.573471 2.131170 13 6 0 -2.098672 -2.582264 2.905783 14 1 0 -2.463696 -3.582152 2.707699 15 1 0 -1.436562 -2.458380 3.754108 16 6 0 -3.315935 -1.630399 0.829720 17 1 0 -4.030353 -2.500645 0.423188 18 6 0 -2.222216 0.657803 0.983329 19 1 0 -1.853216 1.711557 0.954596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.718389 0.000000 3 O 1.466251 2.745627 0.000000 4 C 3.154827 3.125424 4.277102 0.000000 5 H 4.088296 4.153113 5.059223 1.081684 0.000000 6 C 3.378763 2.627167 4.598483 1.342578 2.117731 7 H 4.344867 3.430438 5.619898 2.123449 2.605350 8 C 3.312241 2.621750 3.848499 2.648668 3.127274 9 C 4.558901 3.666528 4.973225 3.665952 3.924857 10 H 5.360216 4.641036 5.723897 4.024139 3.990233 11 H 5.011917 3.852850 5.385611 4.489961 4.867289 12 C 2.841586 3.008728 3.171236 2.351889 2.686112 13 C 3.733278 4.162751 3.597898 3.451072 3.493368 14 H 3.963557 4.774652 3.666392 3.861609 3.812581 15 H 4.574698 4.765952 4.310358 4.280961 4.260887 16 C 1.964887 2.603835 2.824287 1.552956 2.240881 17 H 2.433951 3.544643 3.132549 2.160503 2.561446 18 C 2.798090 1.522537 3.798344 2.427794 3.296617 19 H 3.685755 2.092410 4.650997 3.347480 4.153931 6 7 8 9 10 6 C 0.000000 7 H 1.065181 0.000000 8 C 2.324506 3.142288 0.000000 9 C 3.155193 3.679203 1.294213 0.000000 10 H 3.712355 4.134417 2.079746 1.083013 0.000000 11 H 3.740005 4.137339 2.067764 1.080411 1.847988 12 C 2.800514 3.789705 1.492970 2.545752 2.926262 13 C 4.055379 4.998539 2.488385 3.138585 3.201046 14 H 4.717617 5.679579 3.474618 4.211735 4.226584 15 H 4.685363 5.551361 2.747821 2.951233 2.824441 16 C 2.381542 3.401195 2.499568 3.750719 4.244592 17 H 3.283790 4.191349 3.662026 4.879729 5.261595 18 C 1.544054 2.296725 1.590910 2.480344 3.393388 19 H 2.171215 2.468643 2.320383 2.719618 3.674847 11 12 13 14 15 11 H 0.000000 12 C 3.445180 0.000000 13 C 4.045542 1.309398 0.000000 14 H 5.124031 2.090475 1.082708 0.000000 15 H 3.762503 2.089087 1.083232 1.847388 0.000000 16 C 4.552849 1.586821 2.588014 2.839446 3.573464 17 H 5.726901 2.530392 3.146638 2.973729 4.221915 18 C 2.787186 2.516213 3.769500 4.583556 4.243238 19 H 2.623726 3.533493 4.722740 5.609760 5.039766 16 17 18 19 16 C 0.000000 17 H 1.197075 0.000000 18 C 2.540804 3.682242 0.000000 19 H 3.650179 4.771264 1.116863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.848847 -0.280254 -0.049882 2 8 0 0.761977 -1.270532 -0.939221 3 8 0 2.402974 0.916635 -0.690422 4 6 0 -0.688983 -0.716014 1.772882 5 1 0 -1.361378 -0.251456 2.481479 6 6 0 -1.135723 -1.583236 0.850460 7 1 0 -1.764424 -2.411454 1.081546 8 6 0 -1.378758 0.207206 -0.611928 9 6 0 -2.510298 0.359191 -1.221438 10 1 0 -3.320084 0.932391 -0.787150 11 1 0 -2.672213 -0.064043 -2.202226 12 6 0 -0.605974 1.109480 0.292321 13 6 0 -0.708087 2.414582 0.320676 14 1 0 -0.095552 3.016454 0.980075 15 1 0 -1.385975 2.941508 -0.339785 16 6 0 0.384581 0.223658 1.159571 17 1 0 1.053566 0.516430 2.108112 18 6 0 -0.721350 -1.241446 -0.597152 19 1 0 -1.167534 -2.005122 -1.279136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4605239 0.9921230 0.8577620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8879179130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.011652 0.013470 0.002700 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755140787068E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.019184085 0.023304204 0.036391250 2 8 -0.019731295 0.012591723 0.040732580 3 8 -0.013049583 0.015131361 0.005861415 4 6 0.053576640 -0.013865031 -0.001018060 5 1 -0.022373300 -0.004994688 -0.019199033 6 6 0.007759979 -0.004307536 -0.022204592 7 1 0.003842744 0.009633661 0.004169270 8 6 -0.021377900 -0.022330444 -0.085675309 9 6 0.019061592 0.018303873 0.045339073 10 1 0.013624717 -0.006821742 0.005230072 11 1 -0.008258156 0.013505435 0.004177121 12 6 -0.029759704 0.022116740 -0.052279565 13 6 0.004128947 -0.020011095 0.010950537 14 1 0.003152024 -0.001949638 0.003417208 15 1 -0.001303570 -0.004590487 0.002036538 16 6 -0.019339573 -0.027565228 0.012027229 17 1 0.033034877 0.017706637 0.030842013 18 6 0.008393177 -0.013821365 -0.017834677 19 1 0.007802467 -0.012036379 -0.002963069 ------------------------------------------------------------------- Cartesian Forces: Max 0.085675309 RMS 0.023031068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064469606 RMS 0.015078736 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01486 -0.00601 0.00077 0.00536 0.00762 Eigenvalues --- 0.01293 0.01402 0.01601 0.01719 0.02567 Eigenvalues --- 0.02686 0.03084 0.03502 0.03825 0.04317 Eigenvalues --- 0.04870 0.05117 0.05196 0.07217 0.07789 Eigenvalues --- 0.08301 0.08405 0.08591 0.09753 0.09966 Eigenvalues --- 0.10490 0.11233 0.11996 0.12877 0.13982 Eigenvalues --- 0.15533 0.16526 0.20125 0.24699 0.24999 Eigenvalues --- 0.26700 0.27217 0.27350 0.27536 0.28102 Eigenvalues --- 0.28352 0.28583 0.30532 0.33168 0.34198 Eigenvalues --- 0.40192 0.48321 0.59010 0.66670 0.68309 Eigenvalues --- 0.75204 RFO step: Lambda=-8.29275565D-02 EMin=-1.48588376D-02 Quartic linear search produced a step of -0.37723. Iteration 1 RMS(Cart)= 0.14477207 RMS(Int)= 0.02672311 Iteration 2 RMS(Cart)= 0.03420211 RMS(Int)= 0.00789360 Iteration 3 RMS(Cart)= 0.00090390 RMS(Int)= 0.00786139 Iteration 4 RMS(Cart)= 0.00000650 RMS(Int)= 0.00786139 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00786139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24728 -0.01901 0.07812 -0.16507 -0.07925 3.16804 R2 2.77081 -0.01921 0.01019 -0.02232 -0.01212 2.75869 R3 3.71310 -0.04547 -0.02257 -0.27488 -0.28953 3.42356 R4 2.87718 -0.06110 -0.12168 -0.07370 -0.19777 2.67940 R5 2.04409 0.00012 0.00821 -0.00873 -0.00052 2.04356 R6 2.53710 0.00922 -0.05637 0.11945 0.06165 2.59875 R7 2.93466 -0.02938 -0.00385 -0.05123 -0.05670 2.87797 R8 2.01290 0.00666 0.00462 0.01244 0.01707 2.02996 R9 2.91784 -0.01799 0.04083 -0.11809 -0.07525 2.84259 R10 2.44571 0.06447 0.00650 0.10122 0.10772 2.55343 R11 2.82130 0.00446 -0.02884 -0.26181 -0.29879 2.52251 R12 3.00638 -0.01724 0.01243 0.06026 0.07412 3.08050 R13 2.04660 0.00116 0.00094 -0.00714 -0.00620 2.04040 R14 2.04168 0.00273 0.00119 -0.00256 -0.00137 2.04031 R15 2.47440 0.03158 0.00225 0.06551 0.06777 2.54217 R16 2.99866 -0.04605 -0.02670 -0.17725 -0.21338 2.78528 R17 2.04602 0.00011 0.00041 -0.00943 -0.00902 2.03700 R18 2.04701 0.00027 -0.00038 -0.00561 -0.00599 2.04102 R19 2.26214 -0.04306 -0.01101 -0.16318 -0.17419 2.08796 R20 2.11057 -0.00870 0.00098 -0.03145 -0.03047 2.08010 A1 2.07528 -0.00919 -0.05513 -0.02817 -0.06899 2.00629 A2 1.56581 0.01701 -0.04145 0.13570 0.09737 1.66317 A3 1.91898 -0.01393 -0.06385 -0.02241 -0.07746 1.84151 A4 2.08165 -0.00437 0.03014 -0.07320 -0.06428 2.01737 A5 2.11841 0.00076 -0.00130 -0.03975 -0.03734 2.08108 A6 2.01371 -0.00347 -0.00714 0.01776 0.01717 2.03088 A7 1.92788 0.00708 0.01885 0.06406 0.07006 1.99794 A8 2.15266 0.00827 0.02616 -0.02191 0.00583 2.15849 A9 1.99529 -0.00226 -0.01499 -0.07216 -0.09283 1.90246 A10 2.13401 -0.00623 -0.01102 0.08827 0.07536 2.20938 A11 2.30074 -0.01483 -0.00352 0.13810 0.12318 2.42392 A12 2.06303 0.00875 0.00560 -0.19427 -0.19461 1.86842 A13 1.90794 0.00644 -0.00257 0.09149 0.08011 1.98805 A14 2.12591 0.00319 0.00074 0.01065 0.01108 2.13699 A15 2.10895 0.00529 0.00316 0.01836 0.02121 2.13016 A16 2.04800 -0.00849 -0.00403 -0.02777 -0.03212 2.01588 A17 2.18354 0.00420 -0.00567 0.00904 0.00647 2.19001 A18 1.89311 0.00000 0.00145 0.02891 0.02385 1.91696 A19 2.20589 -0.00424 0.00401 -0.03902 -0.03254 2.17335 A20 2.12133 0.00332 -0.00153 0.01141 0.00990 2.13123 A21 2.11816 0.00349 0.00364 0.01451 0.01818 2.13634 A22 2.04313 -0.00680 -0.00240 -0.02559 -0.02797 2.01516 A23 2.21816 -0.02515 0.00534 -0.22547 -0.22059 1.99757 A24 1.84621 -0.01175 0.02773 0.04698 0.07305 1.91926 A25 1.70520 0.01478 -0.03108 0.21065 0.19941 1.90461 A26 1.69319 0.02129 -0.01069 0.07996 0.07961 1.77280 A27 1.79403 0.00233 0.02135 0.05102 0.08474 1.87877 A28 2.27233 -0.00898 -0.01254 -0.26495 -0.28218 1.99015 A29 2.05767 -0.00811 0.01150 -0.19898 -0.20017 1.85750 A30 2.00192 -0.00858 0.00313 0.06345 0.06785 2.06977 A31 1.81209 -0.00372 0.01531 -0.02492 0.00122 1.81331 A32 1.67034 0.01111 -0.02476 0.08012 0.06795 1.73829 A33 1.89011 0.00689 -0.00778 0.08026 0.06895 1.95906 A34 2.03966 0.00377 -0.00115 -0.00399 -0.01688 2.02277 D1 -1.85540 0.00455 0.07103 0.03019 0.10630 -1.74910 D2 0.11276 -0.00361 -0.02280 0.07870 0.05513 0.16789 D3 0.75933 0.00416 0.02569 0.02308 0.04918 0.80852 D4 -1.19338 0.00070 0.01044 0.00519 0.01993 -1.17345 D5 2.72241 0.00864 0.02926 0.17181 0.19226 2.91467 D6 2.86812 -0.00161 -0.04723 0.04476 -0.00473 2.86339 D7 0.91540 -0.00506 -0.06247 0.02688 -0.03398 0.88142 D8 -1.45200 0.00288 -0.04365 0.19349 0.13835 -1.31364 D9 -0.99984 -0.00382 0.02978 -0.26632 -0.22326 -1.22310 D10 0.94703 -0.00116 0.00704 -0.25194 -0.23256 0.71448 D11 -3.08969 -0.00506 0.02049 -0.23332 -0.20432 2.98918 D12 -0.86763 0.01321 0.02361 0.12399 0.14085 -0.72678 D13 2.22186 0.00836 0.02670 0.00299 0.03118 2.25303 D14 2.97638 0.00848 0.01096 0.05583 0.05849 3.03487 D15 -0.21732 0.00363 0.01404 -0.06517 -0.05118 -0.26850 D16 3.05727 -0.00604 -0.03681 -0.07487 -0.10805 2.94922 D17 -1.20342 -0.01542 -0.00591 -0.05297 -0.06364 -1.26706 D18 1.13541 -0.01512 -0.01628 -0.28903 -0.30659 0.82882 D19 -0.74101 -0.00011 -0.02345 -0.03798 -0.05289 -0.79390 D20 1.28148 -0.00949 0.00745 -0.01608 -0.00847 1.27301 D21 -2.66287 -0.00919 -0.00292 -0.25214 -0.25143 -2.91430 D22 1.12098 0.00853 -0.02258 0.24679 0.21536 1.33634 D23 -1.00613 0.01498 -0.01420 0.20359 0.18233 -0.82380 D24 -3.11364 0.00374 -0.00089 0.14727 0.13941 -2.97423 D25 -2.07209 0.00423 -0.01847 0.12363 0.09911 -1.97298 D26 2.08398 0.01067 -0.01008 0.08043 0.06608 2.15006 D27 -0.02353 -0.00057 0.00323 0.02411 0.02316 -0.00037 D28 -0.58744 0.01103 0.01770 -0.04697 -0.02673 -0.61417 D29 2.52583 0.01101 0.01302 0.00607 0.02163 2.54746 D30 2.37243 0.01490 0.01387 0.23386 0.24519 2.61762 D31 -0.79748 0.01489 0.00919 0.28689 0.29354 -0.50394 D32 -0.41237 -0.00033 -0.01067 0.16517 0.17319 -0.23918 D33 2.76573 0.00063 -0.00581 0.19636 0.21519 2.98092 D34 2.89880 -0.00436 -0.00782 -0.07318 -0.09072 2.80808 D35 -0.20628 -0.00339 -0.00295 -0.04200 -0.04872 -0.25501 D36 2.32934 -0.00424 0.01435 -0.07846 -0.03993 2.28941 D37 -1.78444 -0.01061 0.01401 -0.23630 -0.20644 -1.99088 D38 0.20249 0.00534 -0.00945 -0.09586 -0.08867 0.11382 D39 -0.95545 -0.00343 0.01100 0.15509 0.16811 -0.78734 D40 1.21395 -0.00981 0.01067 -0.00274 0.00160 1.21555 D41 -3.08231 0.00615 -0.01279 0.13769 0.11937 -2.96294 D42 -3.10759 0.00125 0.00413 0.02573 0.03269 -3.07490 D43 -0.00305 0.00171 -0.00345 0.03624 0.03562 0.03257 D44 -0.00902 0.00025 -0.00176 -0.00937 -0.01395 -0.02297 D45 3.09552 0.00071 -0.00933 0.00115 -0.01102 3.08450 D46 1.31809 -0.01113 0.01044 -0.08027 -0.06907 1.24902 D47 -0.98179 0.01154 -0.00226 0.11353 0.10854 -0.87325 D48 -2.95968 -0.00797 -0.01551 0.09627 0.07106 -2.88862 D49 -1.78640 -0.01037 0.01574 -0.04989 -0.02858 -1.81498 D50 2.19691 0.01229 0.00304 0.14391 0.14903 2.34594 D51 0.21902 -0.00721 -0.01021 0.12666 0.11155 0.33057 Item Value Threshold Converged? Maximum Force 0.064470 0.000450 NO RMS Force 0.015079 0.000300 NO Maximum Displacement 0.709151 0.001800 NO RMS Displacement 0.161877 0.001200 NO Predicted change in Energy=-8.914868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207824 -1.441533 -0.549031 2 8 0 -1.825686 0.159172 -0.229338 3 8 0 -1.108052 -2.384763 -0.370318 4 6 0 -4.264466 -0.523000 1.127935 5 1 0 -5.032194 -0.699013 1.868916 6 6 0 -3.732611 0.738558 0.998398 7 1 0 -4.318647 1.638233 1.031184 8 6 0 -2.056259 -0.325803 2.338035 9 6 0 -1.449726 0.404912 3.299265 10 1 0 -1.616692 0.230205 4.351607 11 1 0 -0.777806 1.216542 3.063673 12 6 0 -2.458859 -1.581937 2.133388 13 6 0 -2.104140 -2.646284 2.875725 14 1 0 -2.413813 -3.648057 2.625726 15 1 0 -1.466048 -2.560345 3.742895 16 6 0 -3.268833 -1.653479 0.904067 17 1 0 -3.844405 -2.590691 0.798455 18 6 0 -2.231916 0.644043 1.039622 19 1 0 -1.753867 1.633045 1.110118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676453 0.000000 3 O 1.459835 2.646976 0.000000 4 C 2.808148 2.873186 3.959024 0.000000 5 H 3.791420 3.926938 4.822324 1.081406 0.000000 6 C 3.077712 2.340809 4.303118 1.375201 2.124459 7 H 4.054333 3.160916 5.334475 2.164076 2.583344 8 C 3.098867 2.622931 3.531796 2.525749 3.035712 9 C 4.335142 3.557073 4.622214 3.674025 4.012309 10 H 5.211564 4.586259 5.421563 4.239114 4.323523 11 H 4.707648 3.613862 4.987058 4.350849 4.816286 12 C 2.697796 3.002473 2.955968 2.322177 2.733414 13 C 3.631960 4.193988 3.405492 3.497158 3.657735 14 H 3.871726 4.795026 3.503884 3.928649 4.015662 15 H 4.496955 4.827395 4.132494 4.338195 4.437764 16 C 1.811672 2.579338 2.613007 1.522954 2.225170 17 H 2.411365 3.562770 2.982627 2.135499 2.476928 18 C 2.621837 1.417879 3.524864 2.345431 3.214511 19 H 3.523051 1.992887 4.330306 3.309374 4.094106 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 C 2.395338 3.268593 0.000000 9 C 3.258354 3.859532 1.351218 0.000000 10 H 3.997442 4.506475 2.134675 1.079733 0.000000 11 H 3.636578 4.104435 2.130685 1.079687 1.826298 12 C 2.880164 3.878552 1.334856 2.514992 2.985565 13 C 4.199217 5.163668 2.382443 3.149196 3.269559 14 H 4.861051 5.840876 3.353802 4.220151 4.319142 15 H 4.853074 5.754890 2.704655 2.998303 2.860139 16 C 2.438408 3.457404 2.299853 3.644598 4.261850 17 H 3.337121 4.261792 3.270702 4.578447 5.054211 18 C 1.504233 2.311479 1.630132 2.403121 3.393966 19 H 2.174400 2.566000 2.331589 2.528474 3.534689 11 12 13 14 15 11 H 0.000000 12 C 3.394533 0.000000 13 C 4.088510 1.345259 0.000000 14 H 5.150985 2.124447 1.077937 0.000000 15 H 3.898705 2.129194 1.080060 1.824676 0.000000 16 C 4.371056 1.473908 2.495917 2.770109 3.483013 17 H 5.387974 2.172411 2.710473 2.550203 3.785133 18 C 2.557141 2.490545 3.770126 4.579403 4.261729 19 H 2.223183 3.446768 4.642490 5.533773 4.959725 16 17 18 19 16 C 0.000000 17 H 1.104900 0.000000 18 C 2.524317 3.622400 0.000000 19 H 3.624752 4.723074 1.100739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712009 -0.156600 -0.085146 2 8 0 0.759706 -1.274328 -0.894030 3 8 0 2.048153 1.037561 -0.854630 4 6 0 -0.353687 -0.787336 1.709504 5 1 0 -1.002478 -0.529647 2.535401 6 6 0 -0.743775 -1.770139 0.830239 7 1 0 -1.210289 -2.689191 1.132956 8 6 0 -1.351166 0.199035 -0.390857 9 6 0 -2.483339 0.168170 -1.127757 10 1 0 -3.364736 0.731049 -0.859188 11 1 0 -2.571731 -0.437569 -2.017134 12 6 0 -0.653425 1.067362 0.344675 13 6 0 -0.829015 2.401082 0.353713 14 1 0 -0.193794 3.058778 0.924570 15 1 0 -1.594130 2.888111 -0.232744 16 6 0 0.416820 0.360782 1.071123 17 1 0 0.873500 0.951445 1.885595 18 6 0 -0.621498 -1.247022 -0.574793 19 1 0 -1.076856 -1.924842 -1.312923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4521443 1.1401571 0.9312674 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.0594012522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998618 0.002096 -0.030490 -0.042753 Ang= 6.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.463937284291E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000990296 -0.006747718 -0.014565485 2 8 0.015986597 -0.002196196 0.003744559 3 8 0.001310343 0.002714381 -0.000376192 4 6 0.022442263 0.028332233 0.005882498 5 1 -0.019676435 -0.006141688 -0.019946249 6 6 -0.025463401 -0.034159220 0.010646426 7 1 0.005564173 0.002950259 0.000644036 8 6 0.076532122 0.165085391 -0.004303515 9 6 -0.010063825 -0.018389784 0.004288799 10 1 0.009018165 -0.005105239 0.000763388 11 1 -0.006796039 0.006486447 0.002966012 12 6 -0.016947433 -0.114212564 0.009657448 13 6 -0.002514440 -0.002256435 -0.001315865 14 1 0.001569080 -0.002107671 0.001325993 15 1 -0.000938195 -0.001422617 0.000981620 16 6 -0.052418669 -0.012296717 -0.002878838 17 1 0.000753800 -0.007558142 -0.001441200 18 6 -0.006380247 0.007294779 0.000255878 19 1 0.007031847 -0.000269499 0.003670687 ------------------------------------------------------------------- Cartesian Forces: Max 0.165085391 RMS 0.031074634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126451414 RMS 0.015300822 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.91D-02 DEPred=-8.91D-02 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.27D+00 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08952 -0.00646 0.00071 0.00535 0.00788 Eigenvalues --- 0.01222 0.01381 0.01659 0.01765 0.02382 Eigenvalues --- 0.02601 0.02986 0.03169 0.03655 0.03827 Eigenvalues --- 0.05068 0.05116 0.05282 0.07171 0.07784 Eigenvalues --- 0.08295 0.08378 0.08714 0.09511 0.09705 Eigenvalues --- 0.10511 0.11042 0.11939 0.13478 0.13755 Eigenvalues --- 0.14135 0.17032 0.20780 0.22887 0.25027 Eigenvalues --- 0.26956 0.27215 0.27400 0.27537 0.28098 Eigenvalues --- 0.28251 0.28566 0.30658 0.32903 0.33988 Eigenvalues --- 0.38574 0.47367 0.58392 0.61790 0.68196 Eigenvalues --- 0.75421 RFO step: Lambda=-1.36916280D-01 EMin=-8.95170113D-02 Quartic linear search produced a step of -0.31476. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.08863383 RMS(Int)= 0.03922042 Iteration 2 RMS(Cart)= 0.05027828 RMS(Int)= 0.01213940 Iteration 3 RMS(Cart)= 0.01371798 RMS(Int)= 0.00886120 Iteration 4 RMS(Cart)= 0.00010501 RMS(Int)= 0.00886110 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00886110 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00886110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16804 0.01192 0.02494 -0.01631 0.01106 3.17909 R2 2.75869 -0.00081 0.00382 -0.05826 -0.05444 2.70424 R3 3.42356 0.01489 0.09113 -0.10011 -0.00232 3.42125 R4 2.67940 0.00739 0.06225 -0.32074 -0.26264 2.41676 R5 2.04356 0.00130 0.00017 0.01368 0.01385 2.05741 R6 2.59875 -0.00443 -0.01940 -0.05220 -0.07496 2.52379 R7 2.87797 0.01110 0.01785 -0.01505 -0.00696 2.87101 R8 2.02996 -0.00054 -0.00537 0.03423 0.02886 2.05882 R9 2.84259 0.01947 0.02369 -0.01730 0.01236 2.85495 R10 2.55343 -0.00701 -0.03391 0.13709 0.10318 2.65662 R11 2.52251 0.12645 0.09405 0.45133 0.54703 3.06954 R12 3.08050 -0.01656 -0.02333 -0.17121 -0.19803 2.88248 R13 2.04040 0.00018 0.00195 -0.00018 0.00177 2.04217 R14 2.04031 0.00000 0.00043 0.00388 0.00431 2.04463 R15 2.54217 0.00463 -0.02133 0.06306 0.04173 2.58390 R16 2.78528 0.03083 0.06716 -0.15194 -0.08331 2.70197 R17 2.03700 0.00120 0.00284 -0.00024 0.00260 2.03960 R18 2.04102 0.00012 0.00189 -0.00078 0.00111 2.04213 R19 2.08796 0.00616 0.05483 -0.16340 -0.10858 1.97938 R20 2.08010 0.00305 0.00959 -0.00692 0.00267 2.08276 A1 2.00629 0.00031 0.02172 -0.06364 -0.04256 1.96373 A2 1.66317 0.00539 -0.03065 0.05116 0.02956 1.69274 A3 1.84151 0.00253 0.02438 -0.08303 -0.06230 1.77921 A4 2.01737 0.00983 0.02023 0.05963 0.07157 2.08894 A5 2.08108 0.00182 0.01175 -0.00316 0.01057 2.09164 A6 2.03088 0.00154 -0.00541 -0.03587 -0.04108 1.98980 A7 1.99794 0.00372 -0.02205 0.08355 0.05782 2.05576 A8 2.15849 -0.00103 -0.00183 0.08763 0.08082 2.23931 A9 1.90246 0.01725 0.02922 0.01755 0.05597 1.95843 A10 2.20938 -0.01470 -0.02372 -0.09989 -0.12841 2.08097 A11 2.42392 -0.01670 -0.03877 -0.29076 -0.32427 2.09964 A12 1.86842 0.02976 0.06126 0.28454 0.33633 2.20475 A13 1.98805 -0.01289 -0.02522 0.01586 -0.01708 1.97097 A14 2.13699 0.00074 -0.00349 0.01563 0.01186 2.14885 A15 2.13016 0.00273 -0.00668 0.03680 0.02985 2.16000 A16 2.01588 -0.00346 0.01011 -0.05181 -0.04198 1.97391 A17 2.19001 0.00962 -0.00204 0.02286 0.01869 2.20870 A18 1.91696 -0.01181 -0.00751 -0.06518 -0.06574 1.85121 A19 2.17335 0.00233 0.01024 0.04131 0.04649 2.21984 A20 2.13123 0.00240 -0.00312 0.01712 0.01401 2.14524 A21 2.13634 0.00044 -0.00572 0.02552 0.01980 2.15614 A22 2.01516 -0.00283 0.00881 -0.04258 -0.03378 1.98138 A23 1.99757 -0.00952 0.06943 -0.16086 -0.09186 1.90570 A24 1.91926 -0.01205 -0.02299 -0.04059 -0.07051 1.84875 A25 1.90461 0.00284 -0.06277 0.10555 0.04079 1.94540 A26 1.77280 0.01261 -0.02506 0.09511 0.07128 1.84408 A27 1.87877 0.00425 -0.02667 0.06863 0.03751 1.91628 A28 1.99015 0.00234 0.08882 -0.07884 0.00864 1.99879 A29 1.85750 -0.01269 0.06301 -0.03286 0.03307 1.89056 A30 2.06977 0.00262 -0.02136 -0.04767 -0.07264 1.99713 A31 1.81331 0.00377 -0.00038 -0.00640 -0.00533 1.80798 A32 1.73829 0.00797 -0.02139 0.05561 0.03478 1.77307 A33 1.95906 0.01317 -0.02170 0.05129 0.02287 1.98193 A34 2.02277 -0.01383 0.00531 -0.01364 -0.00672 2.01606 D1 -1.74910 -0.00199 -0.03346 0.02856 -0.00823 -1.75733 D2 0.16789 0.00382 -0.01735 -0.05559 -0.07432 0.09357 D3 0.80852 -0.00496 -0.01548 0.01156 -0.00425 0.80427 D4 -1.17345 -0.00717 -0.00627 0.01496 -0.00075 -1.17420 D5 2.91467 -0.00381 -0.06052 0.06924 0.00974 2.92441 D6 2.86339 -0.00205 0.00149 -0.05866 -0.05464 2.80875 D7 0.88142 -0.00425 0.01070 -0.05526 -0.05114 0.83028 D8 -1.31364 -0.00089 -0.04355 -0.00098 -0.04066 -1.35430 D9 -1.22310 0.01477 0.07028 0.07076 0.14212 -1.08098 D10 0.71448 0.01730 0.07320 0.09256 0.16820 0.88267 D11 2.98918 0.00370 0.06431 0.03023 0.10337 3.09255 D12 -0.72678 0.00394 -0.04433 0.08250 0.03850 -0.68828 D13 2.25303 0.01212 -0.00981 0.10438 0.09660 2.34963 D14 3.03487 -0.00787 -0.01841 0.02335 0.00568 3.04055 D15 -0.26850 0.00032 0.01611 0.04523 0.06378 -0.20472 D16 2.94922 -0.00855 0.03401 -0.06165 -0.02486 2.92436 D17 -1.26706 -0.01964 0.02003 -0.12762 -0.11025 -1.37730 D18 0.82882 -0.00907 0.09650 -0.14162 -0.04216 0.78667 D19 -0.79390 0.00297 0.01665 0.00620 0.02266 -0.77124 D20 1.27301 -0.00812 0.00267 -0.05977 -0.06273 1.21028 D21 -2.91430 0.00245 0.07914 -0.07377 0.00536 -2.90894 D22 1.33634 -0.01230 -0.06779 -0.04484 -0.10582 1.23052 D23 -0.82380 -0.01388 -0.05739 -0.00444 -0.05468 -0.87848 D24 -2.97423 -0.00855 -0.04388 -0.04581 -0.08037 -3.05461 D25 -1.97298 -0.00208 -0.03120 0.00031 -0.03129 -2.00427 D26 2.15006 -0.00365 -0.02080 0.04070 0.01985 2.16992 D27 -0.00037 0.00168 -0.00729 -0.00067 -0.00584 -0.00621 D28 -0.61417 0.01032 0.00841 0.18544 0.18471 -0.42946 D29 2.54746 0.00960 -0.00681 0.14700 0.13107 2.67852 D30 2.61762 0.00727 -0.07718 0.01868 -0.04937 2.56825 D31 -0.50394 0.00656 -0.09240 -0.01975 -0.10301 -0.60696 D32 -0.23918 -0.00385 -0.05451 -0.16085 -0.17898 -0.41816 D33 2.98092 -0.00581 -0.06773 -0.14835 -0.17340 2.80752 D34 2.80808 0.00074 0.02855 0.02120 0.04113 2.84921 D35 -0.25501 -0.00122 0.01534 0.03369 0.04670 -0.20830 D36 2.28941 -0.00508 0.01257 0.02244 0.06799 2.35740 D37 -1.99088 -0.01401 0.06498 -0.00079 0.09772 -1.89316 D38 0.11382 0.00055 0.02791 0.09171 0.14607 0.25989 D39 -0.78734 -0.00640 -0.05291 -0.07520 -0.13168 -0.91902 D40 1.21555 -0.01533 -0.00050 -0.09843 -0.10195 1.11360 D41 -2.96294 -0.00076 -0.03757 -0.00593 -0.05360 -3.01653 D42 -3.07490 -0.00021 -0.01029 0.01193 0.00541 -3.06949 D43 0.03257 0.00015 -0.01121 0.01343 0.00598 0.03856 D44 -0.02297 0.00150 0.00439 -0.00702 -0.00640 -0.02937 D45 3.08450 0.00187 0.00347 -0.00553 -0.00583 3.07868 D46 1.24902 -0.00095 0.02174 -0.09551 -0.07561 1.17341 D47 -0.87325 0.00873 -0.03416 0.05748 0.02588 -0.84737 D48 -2.88862 -0.00477 -0.02237 -0.04511 -0.06990 -2.95852 D49 -1.81498 -0.00330 0.00900 -0.08221 -0.06841 -1.88339 D50 2.34594 0.00638 -0.04691 0.07077 0.03308 2.37901 D51 0.33057 -0.00712 -0.03511 -0.03181 -0.06271 0.26786 Item Value Threshold Converged? Maximum Force 0.126451 0.000450 NO RMS Force 0.015301 0.000300 NO Maximum Displacement 0.675932 0.001800 NO RMS Displacement 0.129132 0.001200 NO Predicted change in Energy=-1.317634D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.265203 -1.435165 -0.496063 2 8 0 -1.868525 0.167231 -0.171842 3 8 0 -1.180736 -2.331669 -0.235210 4 6 0 -4.271140 -0.518209 1.094353 5 1 0 -5.081420 -0.685762 1.801964 6 6 0 -3.766876 0.708771 0.939786 7 1 0 -4.298140 1.659754 0.920852 8 6 0 -1.934877 -0.102285 2.173070 9 6 0 -1.400359 0.397696 3.373337 10 1 0 -1.643579 -0.011283 4.343607 11 1 0 -0.683969 1.207104 3.421361 12 6 0 -2.457493 -1.637754 2.085533 13 6 0 -2.059099 -2.679818 2.876107 14 1 0 -2.397617 -3.693456 2.724922 15 1 0 -1.355655 -2.576849 3.689964 16 6 0 -3.323511 -1.696836 0.949351 17 1 0 -3.872318 -2.585165 0.866762 18 6 0 -2.256224 0.707116 0.920763 19 1 0 -1.815103 1.716385 0.881704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682303 0.000000 3 O 1.431025 2.592599 0.000000 4 C 2.719194 2.801006 3.821907 0.000000 5 H 3.711282 3.866032 4.698342 1.088733 0.000000 6 C 2.985490 2.265551 4.160890 1.335534 2.101451 7 H 3.964720 3.053626 5.194819 2.185030 2.625135 8 C 3.001659 2.361282 3.367297 2.606673 3.221630 9 C 4.368019 3.583377 4.529820 3.778099 4.146481 10 H 5.082939 4.524572 5.154025 4.209359 4.328236 11 H 4.982780 3.923725 5.112748 4.610798 5.054004 12 C 2.596663 2.949678 2.738151 2.350561 2.805654 13 C 3.600441 4.175164 3.251618 3.569359 3.776833 14 H 3.936008 4.855521 3.478167 4.031258 4.135321 15 H 4.433231 4.765139 3.936711 4.413076 4.584984 16 C 1.810445 2.617022 2.529364 1.519273 2.199878 17 H 2.400545 3.559434 2.919455 2.117349 2.438086 18 C 2.568433 1.278895 3.424494 2.364623 3.270834 19 H 3.468876 1.874218 4.246958 3.327273 4.157645 6 7 8 9 10 6 C 0.000000 7 H 1.089481 0.000000 8 C 2.352663 3.202787 0.000000 9 C 3.408716 4.000576 1.405821 0.000000 10 H 4.075888 4.642662 2.191887 1.080668 0.000000 11 H 3.988842 4.418106 2.199432 1.081971 1.804399 12 C 2.921199 3.951965 1.624332 2.630405 2.899442 13 C 4.260091 5.260058 2.674578 3.186262 3.073645 14 H 4.943803 5.960161 3.662674 4.260574 4.092324 15 H 4.916580 5.854485 2.959718 2.991683 2.663133 16 C 2.446142 3.495342 2.443028 3.736481 4.145388 17 H 3.296432 4.266567 3.409518 4.614213 4.866272 18 C 1.510773 2.253207 1.525341 2.615982 3.550674 19 H 2.197289 2.483991 2.233726 2.849418 3.872858 11 12 13 14 15 11 H 0.000000 12 C 3.608745 0.000000 13 C 4.158899 1.367341 0.000000 14 H 5.238044 2.153674 1.079312 0.000000 15 H 3.852480 2.161051 1.080647 1.806600 0.000000 16 C 4.637982 1.429821 2.505470 2.827795 3.486809 17 H 5.574302 2.093973 2.708171 2.618361 3.782080 18 C 2.995823 2.625950 3.915807 4.758153 4.389068 19 H 2.826426 3.621066 4.833609 5.744837 5.150657 16 17 18 19 16 C 0.000000 17 H 1.047444 0.000000 18 C 2.630381 3.667941 0.000000 19 H 3.732285 4.768196 1.102151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666374 -0.060555 -0.176410 2 8 0 0.701711 -1.216918 -0.926339 3 8 0 1.785368 1.138236 -0.948791 4 6 0 -0.132810 -0.816178 1.717260 5 1 0 -0.695941 -0.626263 2.629486 6 6 0 -0.507710 -1.801935 0.897880 7 1 0 -0.877162 -2.793120 1.158698 8 6 0 -1.319473 -0.079210 -0.483525 9 6 0 -2.626371 0.110835 -0.965431 10 1 0 -3.336396 0.778784 -0.499006 11 1 0 -3.015537 -0.369457 -1.853423 12 6 0 -0.596162 1.075329 0.400961 13 6 0 -0.889276 2.410858 0.392751 14 1 0 -0.326883 3.138193 0.958095 15 1 0 -1.682380 2.844415 -0.199543 16 6 0 0.474337 0.429736 1.094957 17 1 0 0.925320 1.013814 1.838331 18 6 0 -0.510851 -1.370861 -0.550085 19 1 0 -0.899751 -2.139470 -1.237642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4024429 1.1813911 0.9480671 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.4149828177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998966 0.000610 -0.035500 -0.028409 Ang= 5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.512481485129E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011876441 -0.003580824 -0.025821341 2 8 0.056216833 -0.051297404 -0.119619567 3 8 0.026983424 -0.016338249 -0.004055290 4 6 -0.002879664 -0.003499516 0.023173224 5 1 -0.017927074 -0.004935580 -0.019924386 6 6 -0.019275147 0.016233067 0.007115296 7 1 0.000913644 -0.006211890 0.002774532 8 6 0.023359928 -0.030225273 0.089762155 9 6 -0.027538545 -0.027103785 -0.070408882 10 1 0.006927376 -0.007656933 -0.005725380 11 1 -0.011149606 0.003770288 -0.002987157 12 6 0.063230696 0.031862345 0.067120144 13 6 -0.010170885 0.039864955 -0.022563330 14 1 -0.000281598 0.001815246 -0.000872207 15 1 -0.001635583 0.001821408 -0.001699531 16 6 -0.041909842 0.022720231 -0.015516945 17 1 -0.017356505 -0.032307254 -0.005574629 18 6 -0.020118628 0.051788837 0.095491945 19 1 0.004487616 0.013280334 0.009331348 ------------------------------------------------------------------- Cartesian Forces: Max 0.119619567 RMS 0.034623630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135742138 RMS 0.020846889 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 4.85D-03 DEPred=-1.32D-01 R=-3.68D-02 Trust test=-3.68D-02 RLast= 1.05D+00 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55227. Iteration 1 RMS(Cart)= 0.07247888 RMS(Int)= 0.01135527 Iteration 2 RMS(Cart)= 0.01924213 RMS(Int)= 0.00242742 Iteration 3 RMS(Cart)= 0.00009730 RMS(Int)= 0.00242692 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00242692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17909 0.00551 -0.00611 0.00000 -0.00733 3.17176 R2 2.70424 0.02995 0.03007 0.00000 0.03007 2.73431 R3 3.42125 0.03996 0.00128 0.00000 -0.00107 3.42018 R4 2.41676 0.13574 0.14505 0.00000 0.14634 2.56310 R5 2.05741 0.00115 -0.00765 0.00000 -0.00765 2.04976 R6 2.52379 0.01286 0.04140 0.00000 0.04228 2.56607 R7 2.87101 0.00999 0.00384 0.00000 0.00627 2.87728 R8 2.05882 -0.00592 -0.01594 0.00000 -0.01594 2.04288 R9 2.85495 0.02827 -0.00683 0.00000 -0.00840 2.84655 R10 2.65662 -0.09065 -0.05699 0.00000 -0.05699 2.59963 R11 3.06954 -0.05171 -0.30211 0.00000 -0.30190 2.76764 R12 2.88248 0.01197 0.10936 0.00000 0.11025 2.99272 R13 2.04217 -0.00380 -0.00098 0.00000 -0.00098 2.04119 R14 2.04463 -0.00469 -0.00238 0.00000 -0.00238 2.04225 R15 2.58390 -0.05121 -0.02304 0.00000 -0.02304 2.56085 R16 2.70197 0.06227 0.04601 0.00000 0.04624 2.74821 R17 2.03960 -0.00149 -0.00144 0.00000 -0.00144 2.03817 R18 2.04213 -0.00217 -0.00061 0.00000 -0.00061 2.04151 R19 1.97938 0.03693 0.05996 0.00000 0.05996 2.03935 R20 2.08276 0.01363 -0.00147 0.00000 -0.00147 2.08129 A1 1.96373 -0.00694 0.02351 0.00000 0.02321 1.98694 A2 1.69274 0.00342 -0.01633 0.00000 -0.01869 1.67405 A3 1.77921 0.01540 0.03441 0.00000 0.03513 1.81434 A4 2.08894 -0.02079 -0.03953 0.00000 -0.03591 2.05303 A5 2.09164 0.00077 -0.00584 0.00000 -0.00654 2.08510 A6 1.98980 0.00655 0.02269 0.00000 0.02220 2.01200 A7 2.05576 -0.00551 -0.03193 0.00000 -0.03016 2.02560 A8 2.23931 -0.00316 -0.04463 0.00000 -0.04357 2.19574 A9 1.95843 0.00108 -0.03091 0.00000 -0.03262 1.92581 A10 2.08097 0.00206 0.07091 0.00000 0.07214 2.15311 A11 2.09964 -0.00128 0.17909 0.00000 0.18002 2.27966 A12 2.20475 -0.00546 -0.18575 0.00000 -0.18433 2.02042 A13 1.97097 0.00652 0.00943 0.00000 0.01203 1.98300 A14 2.14885 -0.00239 -0.00655 0.00000 -0.00646 2.14239 A15 2.16000 -0.00230 -0.01648 0.00000 -0.01639 2.14361 A16 1.97391 0.00468 0.02318 0.00000 0.02327 1.99718 A17 2.20870 -0.01497 -0.01032 0.00000 -0.00994 2.19876 A18 1.85121 0.01206 0.03631 0.00000 0.03504 1.88626 A19 2.21984 0.00301 -0.02568 0.00000 -0.02463 2.19521 A20 2.14524 -0.00053 -0.00774 0.00000 -0.00774 2.13750 A21 2.15614 -0.00175 -0.01093 0.00000 -0.01093 2.14521 A22 1.98138 0.00229 0.01865 0.00000 0.01865 2.00003 A23 1.90570 0.02121 0.05073 0.00000 0.05084 1.95654 A24 1.84875 -0.00436 0.03894 0.00000 0.04074 1.88949 A25 1.94540 -0.01437 -0.02253 0.00000 -0.02338 1.92202 A26 1.84408 -0.01169 -0.03936 0.00000 -0.04035 1.80373 A27 1.91628 -0.00268 -0.02072 0.00000 -0.02055 1.89573 A28 1.99879 0.01308 -0.00477 0.00000 -0.00413 1.99466 A29 1.89056 -0.00109 -0.01826 0.00000 -0.01781 1.87276 A30 1.99713 -0.00247 0.04012 0.00000 0.04111 2.03824 A31 1.80798 0.00555 0.00294 0.00000 0.00162 1.80960 A32 1.77307 0.00160 -0.01921 0.00000 -0.02064 1.75243 A33 1.98193 0.00039 -0.01263 0.00000 -0.01072 1.97121 A34 2.01606 -0.00421 0.00371 0.00000 0.00427 2.02033 D1 -1.75733 -0.01132 0.00454 0.00000 0.00528 -1.75205 D2 0.09357 0.00566 0.04105 0.00000 0.04127 0.13484 D3 0.80427 0.00220 0.00235 0.00000 0.00260 0.80686 D4 -1.17420 0.00810 0.00041 0.00000 0.00275 -1.17145 D5 2.92441 0.00381 -0.00538 0.00000 -0.00484 2.91957 D6 2.80875 -0.00050 0.03018 0.00000 0.02954 2.83828 D7 0.83028 0.00541 0.02824 0.00000 0.02969 0.85997 D8 -1.35430 0.00112 0.02245 0.00000 0.02210 -1.33220 D9 -1.08098 -0.00048 -0.07849 0.00000 -0.07972 -1.16070 D10 0.88267 -0.00055 -0.09289 0.00000 -0.09447 0.78820 D11 3.09255 -0.00335 -0.05709 0.00000 -0.05988 3.03267 D12 -0.68828 0.00440 -0.02126 0.00000 -0.02082 -0.70910 D13 2.34963 0.00420 -0.05335 0.00000 -0.05394 2.29569 D14 3.04055 -0.00101 -0.00313 0.00000 -0.00265 3.03789 D15 -0.20472 -0.00121 -0.03522 0.00000 -0.03578 -0.24050 D16 2.92436 -0.01558 0.01373 0.00000 0.01276 2.93712 D17 -1.37730 -0.01677 0.06089 0.00000 0.06199 -1.31532 D18 0.78667 -0.00977 0.02328 0.00000 0.02266 0.80933 D19 -0.77124 -0.01208 -0.01251 0.00000 -0.01314 -0.78438 D20 1.21028 -0.01328 0.03464 0.00000 0.03609 1.24637 D21 -2.90894 -0.00627 -0.00296 0.00000 -0.00323 -2.91217 D22 1.23052 -0.00263 0.05844 0.00000 0.05757 1.28809 D23 -0.87848 -0.00015 0.03020 0.00000 0.02882 -0.84965 D24 -3.05461 0.00371 0.04439 0.00000 0.04278 -3.01182 D25 -2.00427 -0.00316 0.01728 0.00000 0.01796 -1.98631 D26 2.16992 -0.00068 -0.01096 0.00000 -0.01079 2.15913 D27 -0.00621 0.00318 0.00323 0.00000 0.00317 -0.00304 D28 -0.42946 0.00984 -0.10201 0.00000 -0.10111 -0.53056 D29 2.67852 0.00970 -0.07238 0.00000 -0.07148 2.60704 D30 2.56825 0.00846 0.02726 0.00000 0.02636 2.59461 D31 -0.60696 0.00831 0.05689 0.00000 0.05599 -0.55097 D32 -0.41816 0.00257 0.09884 0.00000 0.08928 -0.32888 D33 2.80752 0.00091 0.09576 0.00000 0.08421 2.89173 D34 2.84921 0.00463 -0.02271 0.00000 -0.02035 2.82885 D35 -0.20830 0.00297 -0.02579 0.00000 -0.02542 -0.23372 D36 2.35740 0.00041 -0.03755 0.00000 -0.04754 2.30986 D37 -1.89316 -0.00104 -0.05397 0.00000 -0.06331 -1.95647 D38 0.25989 -0.00179 -0.08067 0.00000 -0.08856 0.17133 D39 -0.91902 -0.00137 0.07272 0.00000 0.07369 -0.84533 D40 1.11360 -0.00281 0.05630 0.00000 0.05792 1.17152 D41 -3.01653 -0.00356 0.02960 0.00000 0.03267 -2.98386 D42 -3.06949 -0.00103 -0.00299 0.00000 -0.00415 -3.07364 D43 0.03856 -0.00066 -0.00330 0.00000 -0.00447 0.03409 D44 -0.02937 0.00110 0.00354 0.00000 0.00470 -0.02467 D45 3.07868 0.00147 0.00322 0.00000 0.00438 3.08306 D46 1.17341 0.01246 0.04176 0.00000 0.04235 1.21576 D47 -0.84737 -0.00432 -0.01429 0.00000 -0.01458 -0.86194 D48 -2.95852 -0.00064 0.03860 0.00000 0.03987 -2.91865 D49 -1.88339 0.01192 0.03778 0.00000 0.03637 -1.84702 D50 2.37901 -0.00486 -0.01827 0.00000 -0.02055 2.35846 D51 0.26786 -0.00118 0.03463 0.00000 0.03390 0.30176 Item Value Threshold Converged? Maximum Force 0.135742 0.000450 NO RMS Force 0.020847 0.000300 NO Maximum Displacement 0.358788 0.001800 NO RMS Displacement 0.071322 0.001200 NO Predicted change in Energy=-1.671009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.236723 -1.442052 -0.530699 2 8 0 -1.848224 0.158092 -0.205572 3 8 0 -1.142487 -2.364508 -0.317752 4 6 0 -4.267988 -0.521868 1.110901 5 1 0 -5.054057 -0.694900 1.838019 6 6 0 -3.750100 0.725600 0.971151 7 1 0 -4.312390 1.648830 0.983036 8 6 0 -2.002396 -0.226290 2.266669 9 6 0 -1.423160 0.408315 3.341013 10 1 0 -1.631209 0.132382 4.364392 11 1 0 -0.719827 1.221495 3.231498 12 6 0 -2.457346 -1.609352 2.108120 13 6 0 -2.084647 -2.662887 2.874658 14 1 0 -2.407956 -3.671211 2.669649 15 1 0 -1.417904 -2.567483 3.719317 16 6 0 -3.293339 -1.675947 0.919998 17 1 0 -3.857353 -2.591074 0.824866 18 6 0 -2.244783 0.672199 0.985258 19 1 0 -1.779957 1.670465 1.005799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678423 0.000000 3 O 1.446936 2.621862 0.000000 4 C 2.769048 2.837376 3.899375 0.000000 5 H 3.755853 3.896309 4.768157 1.084687 0.000000 6 C 3.040490 2.307352 4.243782 1.357907 2.114138 7 H 4.019122 3.115638 5.277046 2.174914 2.602717 8 C 3.059126 2.506689 3.462752 2.560483 3.117046 9 C 4.367597 3.580720 4.599336 3.732518 4.081604 10 H 5.177588 4.575186 5.328770 4.238615 4.333919 11 H 4.852792 3.770617 5.063125 4.486167 4.939627 12 C 2.653306 2.974568 2.860764 2.335700 2.766241 13 C 3.620776 4.183495 3.341883 3.530124 3.710120 14 H 3.903934 4.821178 3.497635 3.975900 4.068402 15 H 4.472102 4.797779 4.051541 4.371654 4.501940 16 C 1.809880 2.592097 2.575326 1.522591 2.214801 17 H 2.405046 3.557571 2.954218 2.128861 2.460499 18 C 2.601587 1.356333 3.483459 2.352646 3.238546 19 H 3.501032 1.938904 4.294084 3.317781 4.123988 6 7 8 9 10 6 C 0.000000 7 H 1.081048 0.000000 8 C 2.374643 3.240348 0.000000 9 C 3.336400 3.930214 1.375665 0.000000 10 H 4.044217 4.574048 2.160294 1.080152 0.000000 11 H 3.812826 4.259660 2.161472 1.080710 1.816654 12 C 2.901019 3.914428 1.464574 2.580803 2.967643 13 C 4.228346 5.208835 2.512652 3.176056 3.199757 14 H 4.900836 5.896979 3.492041 4.250069 4.235896 15 H 4.882207 5.800222 2.816559 2.999753 2.784043 16 C 2.445133 3.478014 2.362532 3.701761 4.230435 17 H 3.321630 4.267184 3.333446 4.610057 4.990108 18 C 1.506330 2.286659 1.583682 2.508841 3.476553 19 H 2.185277 2.532628 2.288438 2.678348 3.697022 11 12 13 14 15 11 H 0.000000 12 C 3.506372 0.000000 13 C 4.132613 1.355146 0.000000 14 H 5.206153 2.137526 1.078552 0.000000 15 H 3.883508 2.143458 1.080323 1.816651 0.000000 16 C 4.512335 1.454288 2.501135 2.797545 3.485438 17 H 5.492871 2.137882 2.710957 2.582764 3.785408 18 C 2.769984 2.551760 3.836440 4.661439 4.319068 19 H 2.505830 3.525785 4.728996 5.629945 5.045241 16 17 18 19 16 C 0.000000 17 H 1.079175 0.000000 18 C 2.572454 3.643495 0.000000 19 H 3.673712 4.744367 1.101372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695497 -0.126296 -0.128030 2 8 0 0.724252 -1.248605 -0.911743 3 8 0 1.944692 1.071858 -0.900010 4 6 0 -0.258184 -0.805557 1.712992 5 1 0 -0.867727 -0.575474 2.580208 6 6 0 -0.653137 -1.785390 0.859849 7 1 0 -1.085022 -2.734917 1.143642 8 6 0 -1.341358 0.086812 -0.428617 9 6 0 -2.561821 0.166237 -1.058391 10 1 0 -3.371725 0.777552 -0.688151 11 1 0 -2.788865 -0.374573 -1.966085 12 6 0 -0.616667 1.074443 0.374119 13 6 0 -0.836485 2.411629 0.379929 14 1 0 -0.227308 3.096100 0.948857 15 1 0 -1.613233 2.881352 -0.205836 16 6 0 0.450497 0.385172 1.081946 17 1 0 0.911257 0.966781 1.865559 18 6 0 -0.585800 -1.298414 -0.564002 19 1 0 -1.019154 -2.011707 -1.282638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4293813 1.1538235 0.9364034 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.9260684235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.001179 -0.016480 -0.008732 Ang= -2.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.001614 0.018989 0.019718 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.234927331827E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004359849 -0.004968448 -0.018390607 2 8 0.030492870 -0.016606046 -0.041808024 3 8 0.012099709 -0.005645229 -0.002333324 4 6 0.011893371 0.014925222 0.013421536 5 1 -0.018844474 -0.005639674 -0.019986266 6 6 -0.022822266 -0.013520796 0.009423267 7 1 0.003696338 -0.001365492 0.001431981 8 6 0.042903864 0.047456627 0.024232184 9 6 -0.021007176 -0.027425620 -0.031893655 10 1 0.008303341 -0.006964225 -0.002033076 11 1 -0.009750542 0.005206799 -0.000054736 12 6 0.028899335 -0.013476181 0.043346825 13 6 -0.006130695 0.019683927 -0.011762879 14 1 0.000767411 -0.000252090 0.000342869 15 1 -0.001282332 0.000161578 -0.000273100 16 6 -0.046940250 0.003913413 -0.006765113 17 1 -0.007017448 -0.018147895 -0.003226602 18 6 -0.006738412 0.017879025 0.039713334 19 1 0.005837204 0.004785105 0.006615387 ------------------------------------------------------------------- Cartesian Forces: Max 0.047456627 RMS 0.019172556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052937331 RMS 0.010829918 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00710 0.00070 0.00536 0.00788 0.01133 Eigenvalues --- 0.01358 0.01647 0.01753 0.02164 0.02560 Eigenvalues --- 0.02822 0.03051 0.03597 0.03828 0.05008 Eigenvalues --- 0.05066 0.05131 0.07190 0.07777 0.08199 Eigenvalues --- 0.08312 0.08689 0.09331 0.09778 0.10567 Eigenvalues --- 0.11020 0.11684 0.13318 0.13695 0.13969 Eigenvalues --- 0.16976 0.19735 0.23611 0.25183 0.26617 Eigenvalues --- 0.27217 0.27533 0.28017 0.28160 0.28300 Eigenvalues --- 0.28965 0.30696 0.33517 0.35264 0.41330 Eigenvalues --- 0.47428 0.53473 0.58437 0.66968 0.68527 Eigenvalues --- 0.88570 RFO step: Lambda=-4.99855834D-02 EMin=-7.09976730D-03 Quartic linear search produced a step of -0.00493. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.10557097 RMS(Int)= 0.00930412 Iteration 2 RMS(Cart)= 0.00885718 RMS(Int)= 0.00461324 Iteration 3 RMS(Cart)= 0.00010644 RMS(Int)= 0.00461256 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00461256 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00461256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17176 0.00800 -0.00002 -0.00425 -0.00035 3.17140 R2 2.73431 0.01241 0.00012 0.00120 0.00132 2.73564 R3 3.42018 0.02449 0.00002 0.06511 0.06676 3.48694 R4 2.56310 0.05294 0.00057 0.03651 0.03775 2.60085 R5 2.04976 0.00116 -0.00003 0.00072 0.00068 2.05045 R6 2.56607 -0.00167 0.00016 -0.02508 -0.02687 2.53921 R7 2.87728 0.00765 0.00000 -0.01249 -0.01194 2.86534 R8 2.04288 -0.00307 -0.00006 0.00365 0.00359 2.04647 R9 2.84655 0.02276 -0.00002 0.04179 0.03979 2.88634 R10 2.59963 -0.04946 -0.00023 -0.01602 -0.01625 2.58338 R11 2.76764 0.01034 -0.00121 -0.01946 -0.02313 2.74451 R12 2.99272 -0.00892 0.00043 -0.03866 -0.03959 2.95313 R13 2.04119 -0.00175 0.00000 0.00014 0.00013 2.04132 R14 2.04225 -0.00242 -0.00001 0.00290 0.00289 2.04514 R15 2.56085 -0.02367 -0.00009 -0.00553 -0.00562 2.55524 R16 2.74821 0.04377 0.00018 0.11151 0.11172 2.85992 R17 2.03817 -0.00006 -0.00001 0.00464 0.00464 2.04281 R18 2.04151 -0.00099 0.00000 0.00232 0.00232 2.04384 R19 2.03935 0.01934 0.00024 0.02525 0.02549 2.06483 R20 2.08129 0.00692 -0.00001 0.00421 0.00420 2.08549 A1 1.98694 -0.00368 0.00010 -0.04249 -0.04092 1.94602 A2 1.67405 0.00227 -0.00005 0.01652 0.01606 1.69011 A3 1.81434 0.00826 0.00013 0.03119 0.03028 1.84462 A4 2.05303 -0.00480 -0.00018 -0.00067 -0.00450 2.04853 A5 2.08510 0.00173 -0.00002 0.05716 0.05603 2.14113 A6 2.01200 0.00413 0.00009 0.00496 0.00468 2.01668 A7 2.02560 -0.00244 -0.00014 -0.01825 -0.01876 2.00684 A8 2.19574 -0.00166 -0.00018 0.04083 0.04100 2.23674 A9 1.92581 0.00832 -0.00012 0.06052 0.05789 1.98370 A10 2.15311 -0.00624 0.00028 -0.09209 -0.09217 2.06094 A11 2.27966 -0.01098 0.00071 0.00131 0.00114 2.28080 A12 2.02042 0.00978 -0.00075 -0.00195 -0.00312 2.01731 A13 1.98300 0.00117 0.00002 0.00207 -0.00181 1.98119 A14 2.14239 -0.00023 -0.00003 0.01705 0.01697 2.15936 A15 2.14361 -0.00041 -0.00007 0.00168 0.00156 2.14517 A16 1.99718 0.00064 0.00009 -0.01867 -0.01864 1.97854 A17 2.19876 -0.00357 -0.00004 -0.00424 -0.00570 2.19306 A18 1.88626 0.00121 0.00015 0.02298 0.02460 1.91086 A19 2.19521 0.00244 -0.00011 -0.01505 -0.01643 2.17878 A20 2.13750 0.00110 -0.00003 0.01357 0.01354 2.15104 A21 2.14521 -0.00066 -0.00004 0.00355 0.00351 2.14871 A22 2.00003 -0.00043 0.00007 -0.01717 -0.01710 1.98294 A23 1.95654 0.00611 0.00020 0.03034 0.02967 1.98622 A24 1.88949 -0.01041 0.00015 -0.14126 -0.13680 1.75270 A25 1.92202 -0.00448 -0.00009 -0.18926 -0.17426 1.74776 A26 1.80373 0.00060 -0.00015 0.05084 0.04613 1.84986 A27 1.89573 0.00006 -0.00008 0.03295 0.01254 1.90827 A28 1.99466 0.00889 -0.00002 0.23686 0.21893 2.21359 A29 1.87276 -0.00478 -0.00008 0.06803 0.06680 1.93956 A30 2.03824 -0.00166 0.00016 -0.08555 -0.08609 1.95215 A31 1.80960 0.00356 0.00002 -0.02255 -0.02191 1.78768 A32 1.75243 0.00487 -0.00007 0.01107 0.01267 1.76511 A33 1.97121 0.00612 -0.00006 0.01898 0.01787 1.98908 A34 2.02033 -0.00779 0.00001 0.01892 0.01613 2.03645 D1 -1.75205 -0.00526 0.00001 -0.05834 -0.05967 -1.81172 D2 0.13484 0.00421 0.00016 -0.02586 -0.02892 0.10593 D3 0.80686 -0.00001 0.00001 -0.00155 -0.00195 0.80492 D4 -1.17145 0.00209 -0.00001 0.00359 0.00793 -1.16352 D5 2.91957 0.00106 -0.00002 -0.07072 -0.08099 2.83857 D6 2.83828 -0.00118 0.00012 -0.03361 -0.03236 2.80592 D7 0.85997 0.00092 0.00011 -0.02847 -0.02248 0.83749 D8 -1.33220 -0.00011 0.00009 -0.10278 -0.11141 -1.44360 D9 -1.16070 0.00595 -0.00031 0.10056 0.10193 -1.05877 D10 0.78820 0.00793 -0.00036 0.11385 0.11145 0.89965 D11 3.03267 -0.00062 -0.00021 0.05892 0.06109 3.09376 D12 -0.70910 0.00477 -0.00009 0.07948 0.07696 -0.63215 D13 2.29569 0.00778 -0.00021 0.14594 0.14719 2.44288 D14 3.03789 -0.00238 -0.00001 0.00465 -0.00106 3.03683 D15 -0.24050 0.00063 -0.00014 0.07112 0.06917 -0.17133 D16 2.93712 -0.01065 0.00006 -0.10225 -0.10110 2.83602 D17 -1.31532 -0.01970 0.00024 -0.22516 -0.22257 -1.53788 D18 0.80933 -0.00902 0.00010 0.09379 0.08903 0.89836 D19 -0.78438 -0.00452 -0.00005 -0.01181 -0.00995 -0.79433 D20 1.24637 -0.01357 0.00013 -0.13472 -0.13141 1.11496 D21 -2.91217 -0.00289 -0.00001 0.18422 0.18019 -2.73199 D22 1.28809 -0.00529 0.00024 -0.09728 -0.09815 1.18994 D23 -0.84965 -0.00380 0.00013 -0.03455 -0.03494 -0.88460 D24 -3.01182 -0.00064 0.00019 -0.07381 -0.07249 -3.08432 D25 -1.98631 -0.00197 0.00007 -0.02074 -0.02466 -2.01097 D26 2.15913 -0.00048 -0.00004 0.04199 0.03855 2.19768 D27 -0.00304 0.00267 0.00001 0.00273 0.00100 -0.00205 D28 -0.53056 0.01058 -0.00041 0.04013 0.03892 -0.49165 D29 2.60704 0.01049 -0.00029 0.06195 0.06085 2.66790 D30 2.59461 0.00810 0.00011 0.15652 0.15744 2.75205 D31 -0.55097 0.00800 0.00023 0.17834 0.17937 -0.37160 D32 -0.32888 -0.00075 0.00044 0.13220 0.13285 -0.19603 D33 2.89173 -0.00199 0.00044 0.08363 0.08624 2.97797 D34 2.82885 0.00162 -0.00010 0.01783 0.01628 2.84514 D35 -0.23372 0.00039 -0.00010 -0.03075 -0.03032 -0.26405 D36 2.30986 -0.00315 -0.00010 -0.18102 -0.17775 2.13211 D37 -1.95647 -0.00649 -0.00017 -0.12992 -0.12915 -2.08563 D38 0.17133 0.00030 -0.00028 -0.08934 -0.08911 0.08222 D39 -0.84533 -0.00534 0.00029 -0.08458 -0.07976 -0.92509 D40 1.17152 -0.00868 0.00022 -0.03349 -0.03116 1.14036 D41 -2.98386 -0.00189 0.00010 0.00709 0.00888 -2.97498 D42 -3.07364 -0.00028 -0.00001 -0.01932 -0.01767 -3.09132 D43 0.03409 0.00009 -0.00001 -0.02163 -0.01998 0.01411 D44 -0.02467 0.00104 0.00001 0.03937 0.03772 0.01305 D45 3.08306 0.00141 0.00001 0.03707 0.03542 3.11848 D46 1.21576 0.00402 0.00016 0.04314 0.04465 1.26041 D47 -0.86194 0.00143 -0.00006 0.04667 0.05140 -0.81055 D48 -2.91865 -0.00352 0.00015 -0.14545 -0.16360 -3.08224 D49 -1.84702 0.00313 0.00016 -0.00592 -0.00208 -1.84910 D50 2.35846 0.00055 -0.00006 -0.00240 0.00467 2.36313 D51 0.30176 -0.00440 0.00014 -0.19451 -0.21032 0.09143 Item Value Threshold Converged? Maximum Force 0.052937 0.000450 NO RMS Force 0.010830 0.000300 NO Maximum Displacement 0.523616 0.001800 NO RMS Displacement 0.106750 0.001200 NO Predicted change in Energy=-3.002699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.182941 -1.465288 -0.445352 2 8 0 -1.773375 0.127403 -0.110594 3 8 0 -1.089201 -2.367195 -0.152185 4 6 0 -4.365218 -0.526212 1.077132 5 1 0 -5.254190 -0.736359 1.662706 6 6 0 -3.814534 0.697502 1.008020 7 1 0 -4.316283 1.657080 0.992837 8 6 0 -2.017509 -0.209945 2.290222 9 6 0 -1.322591 0.387987 3.304340 10 1 0 -1.354123 0.054147 4.331197 11 1 0 -0.696238 1.257813 3.154908 12 6 0 -2.459018 -1.583839 2.126662 13 6 0 -2.073708 -2.631629 2.889579 14 1 0 -2.392489 -3.647960 2.705118 15 1 0 -1.391070 -2.536207 3.723038 16 6 0 -3.388181 -1.677075 0.935713 17 1 0 -3.922777 -2.565104 0.589997 18 6 0 -2.287492 0.684985 1.037890 19 1 0 -1.830906 1.689699 1.039092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678235 0.000000 3 O 1.447636 2.587053 0.000000 4 C 2.821728 2.924988 3.953824 0.000000 5 H 3.795763 4.000844 4.827069 1.085049 0.000000 6 C 3.074418 2.396381 4.262146 1.343691 2.134755 7 H 4.045827 3.166047 5.283931 2.185467 2.656491 8 C 3.014402 2.436662 3.388339 2.661456 3.338711 9 C 4.270248 3.454400 4.426405 3.879922 4.406426 10 H 5.080457 4.462135 5.102333 4.471292 4.791270 11 H 4.752624 3.619607 4.922597 4.578352 5.194065 12 C 2.589503 2.898925 2.771856 2.419439 2.957443 13 C 3.534692 4.086991 3.208038 3.601217 3.900350 14 H 3.838415 4.750253 3.391622 4.035753 4.213475 15 H 4.376003 4.683770 3.890635 4.459422 4.733721 16 C 1.845209 2.637896 2.635355 1.516273 2.212568 17 H 2.304034 3.515729 2.935840 2.142460 2.503533 18 C 2.614309 1.376310 3.488264 2.405303 3.348419 19 H 3.504489 1.940581 4.292744 3.366666 4.241877 6 7 8 9 10 6 C 0.000000 7 H 1.082946 0.000000 8 C 2.386798 3.233165 0.000000 9 C 3.402744 3.989466 1.367065 0.000000 10 H 4.184619 4.742198 2.162268 1.080222 0.000000 11 H 3.827120 4.235410 2.155864 1.082240 1.807008 12 C 2.879810 3.903658 1.452332 2.562516 2.960366 13 C 4.201649 5.198057 2.495384 3.139153 3.132005 14 H 4.877027 5.897146 3.483202 4.218129 4.174678 15 H 4.868406 5.796078 2.803013 2.954811 2.661044 16 C 2.413632 3.461390 2.421963 3.760523 4.320166 17 H 3.291058 4.259573 3.473843 4.780102 5.239755 18 C 1.527385 2.250109 1.562730 2.481136 3.480662 19 H 2.218152 2.486021 2.282278 2.661614 3.706793 11 12 13 14 15 11 H 0.000000 12 C 3.498523 0.000000 13 C 4.134680 1.352173 0.000000 14 H 5.210200 2.144675 1.081007 0.000000 15 H 3.898736 2.143812 1.081551 1.809695 0.000000 16 C 4.559051 1.513405 2.540985 2.829590 3.534931 17 H 5.621745 2.338121 2.951535 2.826321 4.028190 18 C 2.709610 2.522381 3.804522 4.643822 4.288317 19 H 2.439401 3.506192 4.707136 5.619752 5.025465 16 17 18 19 16 C 0.000000 17 H 1.092661 0.000000 18 C 2.607927 3.665767 0.000000 19 H 3.710924 4.762453 1.103595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648772 -0.188368 -0.224351 2 8 0 0.568494 -1.132075 -1.095493 3 8 0 1.892771 1.079732 -0.878597 4 6 0 -0.217656 -1.024339 1.719808 5 1 0 -0.647915 -0.912775 2.709637 6 6 0 -0.757996 -1.817097 0.779024 7 1 0 -1.249192 -2.773146 0.911186 8 6 0 -1.337672 0.197163 -0.362702 9 6 0 -2.488942 0.474934 -1.045556 10 1 0 -3.205570 1.220956 -0.734468 11 1 0 -2.778085 -0.047939 -1.947910 12 6 0 -0.516861 1.038084 0.490755 13 6 0 -0.629344 2.379510 0.618407 14 1 0 0.032805 2.974008 1.232170 15 1 0 -1.370889 2.963175 0.090013 16 6 0 0.522589 0.187477 1.188183 17 1 0 1.250828 0.521295 1.931245 18 6 0 -0.721967 -1.215144 -0.624279 19 1 0 -1.215360 -1.836470 -1.391377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837604 1.1637566 0.9691697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.6231440534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998001 -0.050804 -0.018686 0.032630 Ang= -7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651800205020E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004494149 0.002294974 -0.017141068 2 8 0.017018124 -0.006511208 -0.030332706 3 8 0.008900397 -0.006850349 -0.000324312 4 6 0.016923679 -0.000134121 0.018780245 5 1 -0.011985456 -0.002263396 -0.019393777 6 6 -0.000593467 0.003862628 -0.003184850 7 1 -0.000569814 -0.003685198 0.003059292 8 6 0.043827818 0.044751321 0.017673157 9 6 -0.021425717 -0.020915270 -0.020552295 10 1 0.006005398 -0.005955846 -0.003231601 11 1 -0.008109275 0.003154743 0.001063679 12 6 -0.013295257 -0.030623325 0.018653849 13 6 -0.006628582 0.015261392 -0.011871339 14 1 0.000084713 0.001433426 -0.000377501 15 1 -0.000695952 0.000595522 -0.001149827 16 6 -0.009101354 0.008826673 -0.001508793 17 1 -0.002207458 -0.013662028 0.017509987 18 6 -0.015200300 0.006476623 0.026160401 19 1 0.001546653 0.003943439 0.006167459 ------------------------------------------------------------------- Cartesian Forces: Max 0.044751321 RMS 0.014619797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039188237 RMS 0.007461182 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.70D-02 DEPred=-3.00D-02 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 7.1352D-01 2.3429D+00 Trust test= 5.65D-01 RLast= 7.81D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04463 0.00066 0.00533 0.00768 0.01142 Eigenvalues --- 0.01369 0.01705 0.01921 0.02308 0.02626 Eigenvalues --- 0.02841 0.03617 0.03813 0.03826 0.04971 Eigenvalues --- 0.05095 0.05458 0.07013 0.07424 0.07798 Eigenvalues --- 0.08329 0.08619 0.09239 0.09839 0.10468 Eigenvalues --- 0.10584 0.11592 0.13220 0.13958 0.14349 Eigenvalues --- 0.17378 0.19298 0.22132 0.25116 0.25584 Eigenvalues --- 0.26660 0.27219 0.27534 0.28080 0.28258 Eigenvalues --- 0.28380 0.30449 0.31332 0.34398 0.37066 Eigenvalues --- 0.46683 0.47747 0.59266 0.59547 0.68601 Eigenvalues --- 0.88188 RFO step: Lambda=-8.47419805D-02 EMin=-4.46325487D-02 Quartic linear search produced a step of 0.04879. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.13452552 RMS(Int)= 0.02300766 Iteration 2 RMS(Cart)= 0.02481295 RMS(Int)= 0.00398013 Iteration 3 RMS(Cart)= 0.00034401 RMS(Int)= 0.00397002 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00397002 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00397002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17140 0.00740 -0.00002 -0.02065 -0.01865 3.15275 R2 2.73564 0.01093 0.00006 0.08110 0.08117 2.81680 R3 3.48694 0.01860 0.00326 0.18097 0.18671 3.67365 R4 2.60085 0.03586 0.00184 0.40248 0.40324 3.00409 R5 2.05045 -0.00021 0.00003 0.00415 0.00418 2.05462 R6 2.53921 0.00322 -0.00131 -0.01648 -0.01831 2.52090 R7 2.86534 -0.00197 -0.00058 0.03798 0.03398 2.89932 R8 2.04647 -0.00304 0.00017 -0.02460 -0.02443 2.02204 R9 2.88634 0.00106 0.00194 0.03791 0.04256 2.92890 R10 2.58338 -0.03919 -0.00079 -0.23886 -0.23966 2.34372 R11 2.74451 0.01895 -0.00113 0.07860 0.07625 2.82076 R12 2.95313 -0.00206 -0.00193 -0.08955 -0.09237 2.86077 R13 2.04132 -0.00141 0.00001 -0.00048 -0.00047 2.04085 R14 2.04514 -0.00230 0.00014 -0.00795 -0.00781 2.03733 R15 2.55524 -0.02302 -0.00027 -0.13253 -0.13281 2.42243 R16 2.85992 -0.00232 0.00545 0.11403 0.11847 2.97839 R17 2.04281 -0.00131 0.00023 -0.00176 -0.00153 2.04128 R18 2.04384 -0.00127 0.00011 -0.00403 -0.00391 2.03992 R19 2.06483 0.00664 0.00124 0.08655 0.08779 2.15262 R20 2.08549 0.00424 0.00020 0.03740 0.03760 2.12309 A1 1.94602 -0.00224 -0.00200 -0.07065 -0.07156 1.87446 A2 1.69011 0.00148 0.00078 0.02016 0.02343 1.71354 A3 1.84462 0.00300 0.00148 0.02412 0.02527 1.86989 A4 2.04853 -0.00425 -0.00022 -0.04564 -0.04924 1.99929 A5 2.14113 -0.00199 0.00273 -0.02147 -0.01947 2.12166 A6 2.01668 0.00064 0.00023 0.03369 0.03457 2.05126 A7 2.00684 0.00422 -0.00092 0.02666 0.02145 2.02829 A8 2.23674 -0.00307 0.00200 -0.02185 -0.02115 2.21559 A9 1.98370 0.00106 0.00282 0.00244 0.00721 1.99091 A10 2.06094 0.00196 -0.00450 0.01759 0.01184 2.07278 A11 2.28080 -0.01056 0.00006 -0.21463 -0.21510 2.06570 A12 2.01731 0.01254 -0.00015 0.22064 0.21837 2.23567 A13 1.98119 -0.00166 -0.00009 0.00518 0.00012 1.98131 A14 2.15936 -0.00134 0.00083 -0.00528 -0.00451 2.15484 A15 2.14517 -0.00018 0.00008 0.01818 0.01819 2.16336 A16 1.97854 0.00153 -0.00091 -0.01259 -0.01356 1.96498 A17 2.19306 0.00021 -0.00028 -0.04618 -0.04590 2.14715 A18 1.91086 0.00203 0.00120 0.01330 0.01358 1.92443 A19 2.17878 -0.00224 -0.00080 0.03177 0.03055 2.20932 A20 2.15104 -0.00045 0.00066 0.00731 0.00797 2.15901 A21 2.14871 -0.00053 0.00017 0.00486 0.00503 2.15375 A22 1.98294 0.00097 -0.00083 -0.01213 -0.01297 1.96997 A23 1.98622 -0.00319 0.00145 -0.05654 -0.05682 1.92939 A24 1.75270 0.00388 -0.00667 0.03701 0.02894 1.78163 A25 1.74776 0.00297 -0.00850 0.10874 0.10459 1.85235 A26 1.84986 -0.00062 0.00225 0.00020 0.00426 1.85412 A27 1.90827 0.00394 0.00061 0.07731 0.07509 1.98337 A28 2.21359 -0.00726 0.01068 -0.17132 -0.16181 2.05178 A29 1.93956 -0.00566 0.00326 -0.09640 -0.09328 1.84628 A30 1.95215 0.00184 -0.00420 0.01958 0.01738 1.96953 A31 1.78768 0.00236 -0.00107 0.03128 0.03229 1.81998 A32 1.76511 0.00189 0.00062 0.09359 0.09475 1.85986 A33 1.98908 0.00257 0.00087 0.02674 0.02712 2.01620 A34 2.03645 -0.00347 0.00079 -0.08416 -0.08436 1.95209 D1 -1.81172 -0.00291 -0.00291 -0.00036 -0.00386 -1.81558 D2 0.10593 0.00050 -0.00141 0.01662 0.01433 0.12026 D3 0.80492 0.00084 -0.00010 0.03340 0.03131 0.83623 D4 -1.16352 0.00063 0.00039 0.03436 0.03318 -1.13034 D5 2.83857 0.00584 -0.00395 0.16348 0.15580 2.99438 D6 2.80592 -0.00024 -0.00158 -0.02863 -0.03016 2.77577 D7 0.83749 -0.00044 -0.00110 -0.02767 -0.02829 0.80920 D8 -1.44360 0.00476 -0.00544 0.10145 0.09433 -1.34927 D9 -1.05877 -0.00044 0.00497 -0.05060 -0.04227 -1.10104 D10 0.89965 -0.00040 0.00544 0.01838 0.02630 0.92595 D11 3.09376 -0.00204 0.00298 -0.05243 -0.04562 3.04814 D12 -0.63215 0.00645 0.00375 0.10725 0.11024 -0.52191 D13 2.44288 0.00584 0.00718 0.07460 0.07992 2.52280 D14 3.03683 0.00024 -0.00005 0.01630 0.01744 3.05428 D15 -0.17133 -0.00037 0.00337 -0.01635 -0.01287 -0.18420 D16 2.83602 -0.00984 -0.00493 -0.13885 -0.14308 2.69294 D17 -1.53788 -0.00706 -0.01086 -0.12082 -0.13263 -1.67051 D18 0.89836 -0.01412 0.00434 -0.28780 -0.28595 0.61241 D19 -0.79433 -0.00501 -0.00049 -0.07169 -0.07083 -0.86516 D20 1.11496 -0.00223 -0.00641 -0.05366 -0.06037 1.05458 D21 -2.73199 -0.00929 0.00879 -0.22064 -0.21370 -2.94569 D22 1.18994 0.00143 -0.00479 0.05759 0.05347 1.24341 D23 -0.88460 0.00073 -0.00170 0.02566 0.02783 -0.85677 D24 -3.08432 0.00225 -0.00354 0.04938 0.04760 -3.03672 D25 -2.01097 0.00068 -0.00120 0.02693 0.02449 -1.98649 D26 2.19768 -0.00001 0.00188 -0.00501 -0.00115 2.19652 D27 -0.00205 0.00150 0.00005 0.01871 0.01862 0.01657 D28 -0.49165 0.00968 0.00190 0.20504 0.20355 -0.28809 D29 2.66790 0.00943 0.00297 0.18228 0.18186 2.84976 D30 2.75205 0.00530 0.00768 0.05411 0.06518 2.81723 D31 -0.37160 0.00505 0.00875 0.03135 0.04349 -0.32811 D32 -0.19603 -0.00123 0.00648 -0.10525 -0.08199 -0.27802 D33 2.97797 -0.00119 0.00421 -0.06940 -0.04630 2.93167 D34 2.84514 0.00376 0.00079 0.05361 0.04957 2.89470 D35 -0.26405 0.00380 -0.00148 0.08945 0.08526 -0.17879 D36 2.13211 0.00102 -0.00867 0.05434 0.05909 2.19120 D37 -2.08563 -0.00369 -0.00630 0.00334 0.01252 -2.07310 D38 0.08222 -0.00106 -0.00435 0.05766 0.06333 0.14555 D39 -0.92509 -0.00189 -0.00389 -0.05448 -0.06011 -0.98520 D40 1.14036 -0.00660 -0.00152 -0.10548 -0.10668 1.03368 D41 -2.97498 -0.00397 0.00043 -0.05116 -0.05588 -3.03086 D42 -3.09132 0.00007 -0.00086 0.01976 0.02052 -3.07080 D43 0.01411 -0.00009 -0.00097 0.02089 0.02154 0.03565 D44 0.01305 0.00011 0.00184 -0.02206 -0.02184 -0.00879 D45 3.11848 -0.00006 0.00173 -0.02093 -0.02082 3.09766 D46 1.26041 -0.00117 0.00218 -0.05283 -0.05033 1.21007 D47 -0.81055 0.00091 0.00251 -0.00635 -0.00147 -0.81202 D48 -3.08224 0.00266 -0.00798 0.04185 0.02684 -3.05540 D49 -1.84910 -0.00119 -0.00010 -0.01557 -0.01131 -1.86041 D50 2.36313 0.00090 0.00023 0.03091 0.03756 2.40069 D51 0.09143 0.00265 -0.01026 0.07910 0.06587 0.15731 Item Value Threshold Converged? Maximum Force 0.039188 0.000450 NO RMS Force 0.007461 0.000300 NO Maximum Displacement 0.742542 0.001800 NO RMS Displacement 0.145190 0.001200 NO Predicted change in Energy=-7.613326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.223554 -1.483895 -0.561009 2 8 0 -1.770629 0.100245 -0.298707 3 8 0 -1.031342 -2.338192 -0.295190 4 6 0 -4.390530 -0.497228 1.038175 5 1 0 -5.346154 -0.661539 1.530027 6 6 0 -3.842728 0.716879 0.964593 7 1 0 -4.358164 1.653872 0.928379 8 6 0 -1.942303 -0.126728 2.271628 9 6 0 -1.341471 0.218859 3.300111 10 1 0 -1.373672 -0.338789 4.224412 11 1 0 -0.728785 1.103103 3.371152 12 6 0 -2.435789 -1.532315 2.177298 13 6 0 -2.026350 -2.469794 2.949791 14 1 0 -2.327934 -3.502339 2.851178 15 1 0 -1.317966 -2.314149 3.749318 16 6 0 -3.421528 -1.683974 0.956887 17 1 0 -3.940422 -2.688798 0.820256 18 6 0 -2.296253 0.719931 1.067619 19 1 0 -1.816273 1.734655 1.114405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.668365 0.000000 3 O 1.490589 2.548046 0.000000 4 C 2.868219 3.001351 4.056002 0.000000 5 H 3.846990 4.087660 4.975961 1.087261 0.000000 6 C 3.129311 2.503949 4.338710 1.334001 2.116612 7 H 4.076814 3.258042 5.338675 2.154144 2.588288 8 C 3.153544 2.586042 3.508416 2.766314 3.524514 9 C 4.311112 3.626257 4.422768 3.863405 4.466071 10 H 4.993378 4.561681 4.953948 4.390745 4.810873 11 H 4.938500 3.944494 5.037471 4.627333 5.274827 12 C 2.746946 3.039456 2.955521 2.487974 3.106032 13 C 3.651932 4.150089 3.396655 3.624174 4.038146 14 H 3.965858 4.817777 3.596668 4.070868 4.350314 15 H 4.482001 4.735051 4.054723 4.482426 4.886990 16 C 1.944011 2.735950 2.776452 1.534255 2.253453 17 H 2.511437 3.706594 3.135266 2.247902 2.567029 18 C 2.741270 1.589698 3.579017 2.422466 3.379968 19 H 3.651295 2.161080 4.380772 3.407919 4.286555 6 7 8 9 10 6 C 0.000000 7 H 1.070019 0.000000 8 C 2.455938 3.288045 0.000000 9 C 3.458173 4.096927 1.240244 0.000000 10 H 4.223399 4.872548 2.044915 1.079972 0.000000 11 H 3.954407 4.409408 2.047940 1.078108 1.795267 12 C 2.917020 3.925189 1.492683 2.350500 2.596781 13 C 4.170747 5.150542 2.440682 2.796540 2.567456 14 H 4.863703 5.865620 3.446642 3.875817 3.578328 15 H 4.828690 5.739834 2.712596 2.572638 2.032452 16 C 2.437533 3.466888 2.518267 3.665803 4.084110 17 H 3.410134 4.364055 3.558534 4.621547 4.868165 18 C 1.549906 2.267843 1.513852 2.479254 3.455052 19 H 2.272627 2.549969 2.195403 2.701923 3.763935 11 12 13 14 15 11 H 0.000000 12 C 3.359252 0.000000 13 C 3.824501 1.281895 0.000000 14 H 4.902829 2.084884 1.080197 0.000000 15 H 3.488230 2.081355 1.079480 1.799580 0.000000 16 C 4.565888 1.576098 2.556502 2.844422 3.552431 17 H 5.585713 2.333010 2.871682 2.717832 3.949309 18 C 2.812479 2.514650 3.713457 4.583628 4.165836 19 H 2.583485 3.490936 4.592403 5.541144 4.856325 16 17 18 19 16 C 0.000000 17 H 1.139118 0.000000 18 C 2.656551 3.792613 0.000000 19 H 3.780037 4.915839 1.123492 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.739473 0.133860 -0.104424 2 8 0 0.973353 -0.909818 -1.156679 3 8 0 1.769022 1.476579 -0.751021 4 6 0 -0.096452 -1.225921 1.629663 5 1 0 -0.508210 -1.384964 2.623291 6 6 0 -0.423969 -2.013335 0.603861 7 1 0 -0.696969 -3.046994 0.648131 8 6 0 -1.381146 -0.050507 -0.519862 9 6 0 -2.465578 0.235596 -1.049349 10 1 0 -3.156383 0.957425 -0.639360 11 1 0 -2.821692 -0.203217 -1.967469 12 6 0 -0.832233 0.873634 0.515879 13 6 0 -1.254863 2.073166 0.676379 14 1 0 -0.823877 2.771561 1.378748 15 1 0 -2.060679 2.501452 0.099745 16 6 0 0.369729 0.191826 1.273844 17 1 0 0.827376 0.755858 2.151350 18 6 0 -0.521002 -1.273901 -0.754827 19 1 0 -0.897031 -1.890299 -1.615578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3810596 1.1074652 0.9282696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3264947536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994106 -0.039951 0.031049 -0.095885 Ang= -12.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266408332961E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008094721 -0.011388128 0.023484337 2 8 -0.023263110 0.027406842 0.059154962 3 8 -0.024486139 0.011136601 -0.003552553 4 6 0.022149519 -0.029266486 0.016810689 5 1 -0.007354035 -0.005397546 -0.018908841 6 6 0.035649882 0.003650125 0.001754988 7 1 -0.000700025 0.003856169 0.000948003 8 6 -0.075802108 -0.055889519 -0.136991785 9 6 0.078770534 0.061656287 0.124395248 10 1 0.008022442 -0.003757894 0.007148557 11 1 0.000296414 0.009369963 0.006317003 12 6 -0.056017040 0.045563388 -0.083190701 13 6 0.015709832 -0.060821930 0.037244837 14 1 -0.000259010 -0.003529174 0.001447314 15 1 0.002856175 -0.002791675 0.003744594 16 6 0.009637884 0.006799701 0.012128052 17 1 0.011330573 0.019083407 0.008792105 18 6 -0.000132476 -0.004504690 -0.051160121 19 1 -0.004504033 -0.011175439 -0.009566688 ------------------------------------------------------------------- Cartesian Forces: Max 0.136991785 RMS 0.038449272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175256270 RMS 0.022099281 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 2.01D-02 DEPred=-7.61D-02 R=-2.64D-01 Trust test=-2.64D-01 RLast= 9.39D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62705. Iteration 1 RMS(Cart)= 0.08814070 RMS(Int)= 0.00674978 Iteration 2 RMS(Cart)= 0.00826946 RMS(Int)= 0.00088688 Iteration 3 RMS(Cart)= 0.00002810 RMS(Int)= 0.00088662 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00088662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15275 0.00060 0.01170 0.00000 0.01122 3.16397 R2 2.81680 -0.02660 -0.05090 0.00000 -0.05090 2.76591 R3 3.67365 -0.02881 -0.11708 0.00000 -0.11763 3.55602 R4 3.00409 -0.06628 -0.25285 0.00000 -0.25264 2.75145 R5 2.05462 -0.00127 -0.00262 0.00000 -0.00262 2.05200 R6 2.52090 0.01248 0.01148 0.00000 0.01162 2.53252 R7 2.89932 -0.03073 -0.02131 0.00000 -0.02048 2.87884 R8 2.02204 0.00368 0.01532 0.00000 0.01532 2.03736 R9 2.92890 -0.03044 -0.02669 0.00000 -0.02733 2.90157 R10 2.34372 0.17526 0.15028 0.00000 0.15028 2.49400 R11 2.82076 0.02270 -0.04781 0.00000 -0.04758 2.77319 R12 2.86077 0.00000 0.05792 0.00000 0.05813 2.91889 R13 2.04085 0.00782 0.00030 0.00000 0.00030 2.04115 R14 2.03733 0.00827 0.00490 0.00000 0.00490 2.04223 R15 2.42243 0.08052 0.08328 0.00000 0.08328 2.50571 R16 2.97839 -0.04197 -0.07429 0.00000 -0.07402 2.90437 R17 2.04128 0.00331 0.00096 0.00000 0.00096 2.04224 R18 2.03992 0.00425 0.00245 0.00000 0.00245 2.04238 R19 2.15262 -0.02305 -0.05505 0.00000 -0.05505 2.09757 R20 2.12309 -0.01242 -0.02358 0.00000 -0.02358 2.09952 A1 1.87446 0.00580 0.04487 0.00000 0.04465 1.91912 A2 1.71354 -0.00112 -0.01469 0.00000 -0.01528 1.69827 A3 1.86989 -0.00509 -0.01585 0.00000 -0.01581 1.85408 A4 1.99929 0.00664 0.03087 0.00000 0.03163 2.03092 A5 2.12166 0.00558 0.01221 0.00000 0.01238 2.13404 A6 2.05126 -0.00296 -0.02168 0.00000 -0.02185 2.02940 A7 2.02829 0.00026 -0.01345 0.00000 -0.01246 2.01584 A8 2.21559 0.00032 0.01326 0.00000 0.01358 2.22917 A9 1.99091 0.00155 -0.00452 0.00000 -0.00501 1.98590 A10 2.07278 -0.00155 -0.00743 0.00000 -0.00714 2.06565 A11 2.06570 0.02787 0.13488 0.00000 0.13541 2.20111 A12 2.23567 -0.02121 -0.13693 0.00000 -0.13690 2.09877 A13 1.98131 -0.00670 -0.00008 0.00000 0.00105 1.98237 A14 2.15484 0.00450 0.00283 0.00000 0.00284 2.15769 A15 2.16336 0.00189 -0.01141 0.00000 -0.01139 2.15197 A16 1.96498 -0.00640 0.00850 0.00000 0.00852 1.97350 A17 2.14715 0.01659 0.02878 0.00000 0.02871 2.17586 A18 1.92443 0.00038 -0.00851 0.00000 -0.00832 1.91611 A19 2.20932 -0.01698 -0.01915 0.00000 -0.01909 2.19024 A20 2.15901 0.00017 -0.00500 0.00000 -0.00500 2.15401 A21 2.15375 0.00343 -0.00316 0.00000 -0.00316 2.15059 A22 1.96997 -0.00359 0.00813 0.00000 0.00813 1.97810 A23 1.92939 -0.00622 0.03563 0.00000 0.03604 1.96543 A24 1.78163 -0.00233 -0.01815 0.00000 -0.01783 1.76380 A25 1.85235 0.00470 -0.06558 0.00000 -0.06640 1.78595 A26 1.85412 0.00923 -0.00267 0.00000 -0.00310 1.85102 A27 1.98337 -0.00139 -0.04709 0.00000 -0.04664 1.93672 A28 2.05178 -0.00484 0.10146 0.00000 0.10152 2.15330 A29 1.84628 0.00047 0.05849 0.00000 0.05854 1.90482 A30 1.96953 -0.00237 -0.01090 0.00000 -0.01137 1.95816 A31 1.81998 -0.00451 -0.02025 0.00000 -0.02074 1.79924 A32 1.85986 0.00008 -0.05942 0.00000 -0.05956 1.80030 A33 2.01620 0.00119 -0.01700 0.00000 -0.01687 1.99932 A34 1.95209 0.00473 0.05290 0.00000 0.05310 2.00519 D1 -1.81558 0.00322 0.00242 0.00000 0.00251 -1.81307 D2 0.12026 -0.00113 -0.00899 0.00000 -0.00886 0.11140 D3 0.83623 0.00078 -0.01963 0.00000 -0.01917 0.81706 D4 -1.13034 -0.00614 -0.02081 0.00000 -0.02041 -1.15075 D5 2.99438 -0.00162 -0.09770 0.00000 -0.09699 2.89739 D6 2.77577 0.00523 0.01891 0.00000 0.01893 2.79469 D7 0.80920 -0.00169 0.01774 0.00000 0.01768 0.82688 D8 -1.34927 0.00283 -0.05915 0.00000 -0.05889 -1.40816 D9 -1.10104 0.00167 0.02651 0.00000 0.02577 -1.07527 D10 0.92595 0.00081 -0.01649 0.00000 -0.01710 0.90885 D11 3.04814 0.00232 0.02861 0.00000 0.02772 3.07586 D12 -0.52191 0.00626 -0.06912 0.00000 -0.06898 -0.59089 D13 2.52280 0.01001 -0.05012 0.00000 -0.04968 2.47312 D14 3.05428 -0.00016 -0.01094 0.00000 -0.01130 3.04298 D15 -0.18420 0.00359 0.00807 0.00000 0.00800 -0.17620 D16 2.69294 -0.00643 0.08972 0.00000 0.08957 2.78251 D17 -1.67051 -0.00724 0.08316 0.00000 0.08338 -1.58713 D18 0.61241 -0.00709 0.17931 0.00000 0.17985 0.79226 D19 -0.86516 0.00189 0.04441 0.00000 0.04414 -0.82102 D20 1.05458 0.00108 0.03786 0.00000 0.03795 1.09253 D21 -2.94569 0.00123 0.13400 0.00000 0.13442 -2.81127 D22 1.24341 -0.00118 -0.03353 0.00000 -0.03372 1.20969 D23 -0.85677 0.00129 -0.01745 0.00000 -0.01837 -0.87513 D24 -3.03672 -0.00578 -0.02985 0.00000 -0.03025 -3.06697 D25 -1.98649 0.00233 -0.01535 0.00000 -0.01513 -2.00162 D26 2.19652 0.00480 0.00072 0.00000 0.00022 2.19674 D27 0.01657 -0.00227 -0.01167 0.00000 -0.01166 0.00491 D28 -0.28809 0.00609 -0.12764 0.00000 -0.12719 -0.41529 D29 2.84976 0.00626 -0.11404 0.00000 -0.11359 2.73617 D30 2.81723 0.00465 -0.04087 0.00000 -0.04132 2.77591 D31 -0.32811 0.00482 -0.02727 0.00000 -0.02771 -0.35582 D32 -0.27802 -0.00290 0.05141 0.00000 0.04776 -0.23026 D33 2.93167 -0.00198 0.02903 0.00000 0.02489 2.95656 D34 2.89470 -0.00124 -0.03108 0.00000 -0.03012 2.86458 D35 -0.17879 -0.00032 -0.05346 0.00000 -0.05299 -0.23178 D36 2.19120 -0.00265 -0.03705 0.00000 -0.04026 2.15094 D37 -2.07310 -0.00329 -0.00785 0.00000 -0.01155 -2.08466 D38 0.14555 0.00147 -0.03971 0.00000 -0.04216 0.10339 D39 -0.98520 -0.00340 0.03769 0.00000 0.03827 -0.94693 D40 1.03368 -0.00404 0.06690 0.00000 0.06698 1.10065 D41 -3.03086 0.00072 0.03504 0.00000 0.03638 -2.99448 D42 -3.07080 -0.00044 -0.01287 0.00000 -0.01324 -3.08404 D43 0.03565 -0.00020 -0.01350 0.00000 -0.01388 0.02177 D44 -0.00879 -0.00050 0.01369 0.00000 0.01407 0.00528 D45 3.09766 -0.00026 0.01306 0.00000 0.01343 3.11109 D46 1.21007 -0.00297 0.03156 0.00000 0.03163 1.24171 D47 -0.81202 0.00142 0.00092 0.00000 0.00054 -0.81147 D48 -3.05540 -0.00115 -0.01683 0.00000 -0.01547 -3.07087 D49 -1.86041 -0.00368 0.00709 0.00000 0.00621 -1.85420 D50 2.40069 0.00071 -0.02355 0.00000 -0.02488 2.37581 D51 0.15731 -0.00185 -0.04131 0.00000 -0.04090 0.11641 Item Value Threshold Converged? Maximum Force 0.175256 0.000450 NO RMS Force 0.022099 0.000300 NO Maximum Displacement 0.460227 0.001800 NO RMS Displacement 0.090809 0.001200 NO Predicted change in Energy=-1.091591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.198135 -1.472309 -0.490618 2 8 0 -1.772343 0.117323 -0.182296 3 8 0 -1.066933 -2.356595 -0.206527 4 6 0 -4.375241 -0.515181 1.061887 5 1 0 -5.289907 -0.708671 1.614218 6 6 0 -3.826784 0.705547 0.991031 7 1 0 -4.334366 1.656442 0.968398 8 6 0 -1.989340 -0.178126 2.281541 9 6 0 -1.327199 0.323326 3.307162 10 1 0 -1.359509 -0.095247 4.302366 11 1 0 -0.702669 1.202547 3.237559 12 6 0 -2.450131 -1.564596 2.143892 13 6 0 -2.055549 -2.570364 2.912601 14 1 0 -2.368556 -3.593590 2.761085 15 1 0 -1.363020 -2.451627 3.733812 16 6 0 -3.400744 -1.679962 0.941739 17 1 0 -3.932188 -2.616136 0.671150 18 6 0 -2.292371 0.699194 1.046911 19 1 0 -1.826859 1.707831 1.064410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674303 0.000000 3 O 1.463656 2.572636 0.000000 4 C 2.840098 2.953494 3.993067 0.000000 5 H 3.817398 4.035218 4.885108 1.085874 0.000000 6 C 3.096908 2.437915 4.292743 1.340151 2.128170 7 H 4.059716 3.202647 5.306697 2.174019 2.631331 8 C 3.066491 2.490958 3.433226 2.700682 3.408891 9 C 4.290218 3.523764 4.426706 3.877488 4.431042 10 H 5.056905 4.508638 5.052664 4.446536 4.801089 11 H 4.826031 3.743972 4.966075 4.601295 5.227881 12 C 2.648143 2.949474 2.839889 2.445006 3.012887 13 C 3.578820 4.108802 3.279027 3.609693 3.951300 14 H 3.886187 4.773870 3.468588 4.048538 4.262904 15 H 4.416139 4.701378 3.952590 4.467939 4.790722 16 C 1.881763 2.673084 2.687568 1.523415 2.228132 17 H 2.380123 3.586795 3.007884 2.182426 2.524124 18 C 2.662386 1.456006 3.522875 2.411074 3.359933 19 H 3.559389 2.021624 4.325774 3.381722 4.258460 6 7 8 9 10 6 C 0.000000 7 H 1.078125 0.000000 8 C 2.412984 3.254094 0.000000 9 C 3.429064 4.036096 1.319767 0.000000 10 H 4.206382 4.799326 2.118323 1.080129 0.000000 11 H 3.879946 4.306313 2.115597 1.080699 1.802643 12 C 2.894445 3.912444 1.467507 2.485644 2.829745 13 C 4.190620 5.180619 2.474959 3.009919 2.922691 14 H 4.872587 5.885658 3.469750 4.089604 3.953749 15 H 4.853939 5.775175 2.769509 2.807789 2.424004 16 C 2.423757 3.464672 2.458178 3.729340 4.239313 17 H 3.338715 4.301747 3.508833 4.730218 5.114615 18 C 1.535443 2.256598 1.544613 2.486276 3.478413 19 H 2.238226 2.509871 2.250476 2.682620 3.735488 11 12 13 14 15 11 H 0.000000 12 C 3.450625 0.000000 13 C 4.021285 1.325962 0.000000 14 H 5.099523 2.122357 1.080705 0.000000 15 H 3.746374 2.120490 1.080779 1.805929 0.000000 16 C 4.567193 1.536927 2.546892 2.835031 3.541674 17 H 5.621261 2.339059 2.923691 2.787146 4.000947 18 C 2.753081 2.520517 3.771855 4.623007 4.243914 19 H 2.498337 3.501790 4.665947 5.592603 4.964066 16 17 18 19 16 C 0.000000 17 H 1.109988 0.000000 18 C 2.626773 3.717743 0.000000 19 H 3.737553 4.825324 1.111016 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.692957 -0.037668 -0.180931 2 8 0 0.746736 -1.048751 -1.122029 3 8 0 1.832379 1.265548 -0.832450 4 6 0 -0.159266 -1.105690 1.688495 5 1 0 -0.594060 -1.103974 2.683519 6 6 0 -0.603330 -1.912573 0.714970 7 1 0 -0.996098 -2.911694 0.814184 8 6 0 -1.361998 0.076611 -0.420837 9 6 0 -2.490981 0.340179 -1.051484 10 1 0 -3.214646 1.063525 -0.705423 11 1 0 -2.789736 -0.154157 -1.964878 12 6 0 -0.657190 0.973551 0.502374 13 6 0 -0.918538 2.265598 0.645513 14 1 0 -0.352685 2.918961 1.294243 15 1 0 -1.699405 2.775778 0.099578 16 6 0 0.462258 0.204550 1.221832 17 1 0 1.094858 0.649780 2.017859 18 6 0 -0.622667 -1.255945 -0.672853 19 1 0 -1.058181 -1.887594 -1.476410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3803575 1.1425715 0.9534074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.2399438738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998775 -0.014623 0.012219 -0.045673 Ang= -5.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998231 0.025626 -0.018427 0.050382 Ang= 6.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452630627075E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001391872 -0.003628018 0.000415516 2 8 -0.003699984 0.012906951 0.014279684 3 8 -0.004140612 0.000855338 -0.001730174 4 6 0.019338840 -0.011187998 0.017729347 5 1 -0.010170893 -0.003403385 -0.019333330 6 6 0.013676204 0.003252943 -0.001781658 7 1 -0.000615003 -0.000917874 0.002314017 8 6 0.005633280 0.005944658 -0.025835196 9 6 0.008377802 0.009070979 0.017267838 10 1 0.006689851 -0.005031099 -0.000301237 11 1 -0.005312340 0.005571267 0.002593698 12 6 -0.027374654 -0.002605854 -0.016499235 13 6 0.000086472 -0.009722720 0.003286157 14 1 -0.000054014 -0.000366093 0.000203386 15 1 0.000443598 -0.000541927 0.000448678 16 6 -0.000791919 0.007970695 0.003108053 17 1 0.003863708 -0.000683176 0.015724591 18 6 -0.003848493 -0.004299354 -0.011791541 19 1 -0.000709970 -0.003185332 -0.000098596 ------------------------------------------------------------------- Cartesian Forces: Max 0.027374654 RMS 0.009276825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023746911 RMS 0.005315889 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00534 0.00776 0.01146 0.01376 Eigenvalues --- 0.01699 0.01849 0.02288 0.02627 0.02862 Eigenvalues --- 0.03547 0.03717 0.03819 0.04930 0.05095 Eigenvalues --- 0.05382 0.06387 0.07227 0.07796 0.08327 Eigenvalues --- 0.08569 0.08876 0.09745 0.09905 0.10555 Eigenvalues --- 0.11231 0.11836 0.13313 0.14060 0.15628 Eigenvalues --- 0.17678 0.19616 0.24207 0.25650 0.26663 Eigenvalues --- 0.27220 0.27534 0.28069 0.28156 0.28334 Eigenvalues --- 0.28848 0.31218 0.33509 0.35713 0.42876 Eigenvalues --- 0.47689 0.51718 0.59866 0.68619 0.73104 Eigenvalues --- 0.89610 RFO step: Lambda=-1.96081627D-02 EMin= 6.63446694D-04 Quartic linear search produced a step of -0.00614. Iteration 1 RMS(Cart)= 0.09018422 RMS(Int)= 0.00692438 Iteration 2 RMS(Cart)= 0.00698701 RMS(Int)= 0.00065249 Iteration 3 RMS(Cart)= 0.00005746 RMS(Int)= 0.00064987 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16397 0.00553 0.00005 0.02285 0.02316 3.18714 R2 2.76591 -0.00405 -0.00019 -0.00966 -0.00984 2.75607 R3 3.55602 -0.00254 -0.00042 0.01497 0.01469 3.57071 R4 2.75145 -0.01566 -0.00092 -0.01079 -0.01166 2.73979 R5 2.05200 -0.00066 -0.00001 -0.00574 -0.00575 2.04625 R6 2.53252 0.00591 0.00004 -0.00545 -0.00523 2.52729 R7 2.87884 -0.01407 -0.00008 -0.01776 -0.01796 2.86088 R8 2.03736 -0.00057 0.00006 -0.00046 -0.00040 2.03696 R9 2.90157 -0.01130 -0.00009 -0.02284 -0.02272 2.87885 R10 2.49400 0.02375 0.00055 0.00751 0.00805 2.50205 R11 2.77319 0.01680 -0.00018 0.05255 0.05198 2.82517 R12 2.91889 -0.00355 0.00021 -0.00035 -0.00046 2.91843 R13 2.04115 0.00147 0.00000 0.00209 0.00209 2.04324 R14 2.04223 0.00130 0.00002 0.00201 0.00202 2.04425 R15 2.50571 0.01049 0.00030 0.00569 0.00600 2.51170 R16 2.90437 -0.01946 -0.00027 -0.05145 -0.05180 2.85258 R17 2.04224 0.00033 0.00000 -0.00101 -0.00100 2.04123 R18 2.04238 0.00057 0.00001 0.00038 0.00038 2.04276 R19 2.09757 -0.00511 -0.00020 -0.00451 -0.00471 2.09286 R20 2.09952 -0.00319 -0.00009 -0.00090 -0.00099 2.09853 A1 1.91912 0.00077 0.00017 0.02874 0.02915 1.94827 A2 1.69827 -0.00004 -0.00005 -0.01567 -0.01599 1.68227 A3 1.85408 -0.00027 -0.00006 0.00051 0.00066 1.85474 A4 2.03092 0.00101 0.00011 0.01038 0.00989 2.04082 A5 2.13404 0.00142 0.00004 0.03329 0.03066 2.16470 A6 2.02940 -0.00060 -0.00008 0.02625 0.02299 2.05239 A7 2.01584 0.00192 -0.00006 -0.00131 -0.00380 2.01204 A8 2.22917 -0.00192 0.00005 -0.01218 -0.01263 2.21654 A9 1.98590 0.00131 -0.00001 0.01448 0.01487 2.00077 A10 2.06565 0.00067 -0.00003 -0.00003 -0.00049 2.06516 A11 2.20111 0.00113 0.00049 0.04990 0.05016 2.25127 A12 2.09877 0.00177 -0.00050 -0.03580 -0.03611 2.06266 A13 1.98237 -0.00279 -0.00001 -0.01612 -0.01720 1.96517 A14 2.15769 0.00003 0.00001 0.00181 0.00180 2.15948 A15 2.15197 0.00091 -0.00004 -0.00613 -0.00619 2.14578 A16 1.97350 -0.00094 0.00003 0.00423 0.00425 1.97774 A17 2.17586 0.00521 0.00011 0.01077 0.01095 2.18681 A18 1.91611 0.00109 -0.00003 0.00845 0.00810 1.92421 A19 2.19024 -0.00631 -0.00007 -0.01835 -0.01838 2.17186 A20 2.15401 -0.00008 -0.00002 0.00017 0.00014 2.15415 A21 2.15059 0.00064 -0.00001 0.00196 0.00194 2.15253 A22 1.97810 -0.00056 0.00003 -0.00196 -0.00194 1.97616 A23 1.96543 -0.00519 0.00013 -0.03284 -0.03303 1.93240 A24 1.76380 0.00064 -0.00007 0.02336 0.02341 1.78721 A25 1.78595 0.00472 -0.00023 0.03591 0.03661 1.82256 A26 1.85102 0.00386 -0.00001 0.03483 0.03530 1.88632 A27 1.93672 0.00138 -0.00017 0.01711 0.01714 1.95386 A28 2.15330 -0.00631 0.00037 -0.08217 -0.08195 2.07136 A29 1.90482 -0.00266 0.00021 -0.00599 -0.00610 1.89873 A30 1.95816 0.00052 -0.00004 -0.01597 -0.01605 1.94211 A31 1.79924 -0.00094 -0.00007 -0.00967 -0.00953 1.78971 A32 1.80030 0.00084 -0.00022 0.02188 0.02192 1.82222 A33 1.99932 0.00212 -0.00006 0.01317 0.01285 2.01217 A34 2.00519 -0.00004 0.00019 -0.00489 -0.00511 2.00007 D1 -1.81307 -0.00016 0.00001 -0.02407 -0.02393 -1.83700 D2 0.11140 -0.00026 -0.00003 -0.02253 -0.02256 0.08884 D3 0.81706 0.00114 -0.00007 0.04750 0.04713 0.86418 D4 -1.15075 -0.00163 -0.00008 0.00767 0.00754 -1.14321 D5 2.89739 0.00310 -0.00036 0.07344 0.07266 2.97005 D6 2.79469 0.00188 0.00007 0.07269 0.07264 2.86734 D7 0.82688 -0.00089 0.00007 0.03285 0.03306 0.85995 D8 -1.40816 0.00384 -0.00022 0.09863 0.09818 -1.30998 D9 -1.07527 0.00019 0.00010 0.01844 0.01906 -1.05620 D10 0.90885 -0.00009 -0.00006 0.03254 0.03310 0.94195 D11 3.07586 -0.00046 0.00011 0.01139 0.01232 3.08818 D12 -0.59089 0.00659 -0.00025 0.16688 0.16748 -0.42342 D13 2.47312 0.00757 -0.00019 0.20253 0.20308 2.67620 D14 3.04298 0.00070 -0.00004 0.03175 0.03206 3.07503 D15 -0.17620 0.00168 0.00003 0.06741 0.06766 -0.10854 D16 2.78251 -0.00780 0.00033 -0.21183 -0.21085 2.57166 D17 -1.58713 -0.00730 0.00030 -0.18032 -0.18000 -1.76713 D18 0.79226 -0.01138 0.00065 -0.24723 -0.24650 0.54575 D19 -0.82102 -0.00174 0.00016 -0.08238 -0.08169 -0.90271 D20 1.09253 -0.00124 0.00014 -0.05087 -0.05084 1.04169 D21 -2.81127 -0.00531 0.00049 -0.11778 -0.11735 -2.92861 D22 1.20969 0.00109 -0.00012 -0.03737 -0.03724 1.17245 D23 -0.87513 0.00128 -0.00006 -0.02774 -0.02738 -0.90252 D24 -3.06697 -0.00058 -0.00011 -0.04561 -0.04564 -3.11260 D25 -2.00162 0.00184 -0.00006 -0.00600 -0.00560 -2.00722 D26 2.19674 0.00203 0.00001 0.00363 0.00425 2.20099 D27 0.00491 0.00017 -0.00004 -0.01424 -0.01400 -0.00909 D28 -0.41529 0.00845 -0.00047 0.13294 0.13201 -0.28328 D29 2.73617 0.00825 -0.00042 0.14496 0.14407 2.88024 D30 2.77591 0.00555 -0.00015 0.18700 0.18732 2.96323 D31 -0.35582 0.00534 -0.00010 0.19902 0.19939 -0.15643 D32 -0.23026 -0.00162 0.00021 0.12385 0.12532 -0.10494 D33 2.95656 -0.00108 0.00013 0.10429 0.10578 3.06233 D34 2.86458 0.00123 -0.00012 0.07225 0.07192 2.93650 D35 -0.23178 0.00176 -0.00020 0.05270 0.05238 -0.17941 D36 2.15094 -0.00036 -0.00012 -0.09574 -0.09417 2.05677 D37 -2.08466 -0.00276 -0.00001 -0.09768 -0.09649 -2.18115 D38 0.10339 0.00051 -0.00013 -0.06800 -0.06694 0.03645 D39 -0.94693 -0.00301 0.00013 -0.05000 -0.04961 -0.99654 D40 1.10065 -0.00541 0.00024 -0.05194 -0.05193 1.04872 D41 -2.99448 -0.00214 0.00012 -0.02226 -0.02238 -3.01686 D42 -3.08404 0.00008 -0.00004 -0.01896 -0.01876 -3.10280 D43 0.02177 0.00006 -0.00005 -0.01309 -0.01290 0.00887 D44 0.00528 -0.00028 0.00005 0.00449 0.00429 0.00957 D45 3.11109 -0.00031 0.00005 0.01036 0.01016 3.12124 D46 1.24171 -0.00312 0.00011 -0.02828 -0.02795 1.21375 D47 -0.81147 0.00091 0.00001 -0.01491 -0.01548 -0.82695 D48 -3.07087 0.00040 -0.00007 -0.00348 -0.00422 -3.07509 D49 -1.85420 -0.00295 0.00003 -0.04897 -0.04822 -1.90242 D50 2.37581 0.00108 -0.00008 -0.03560 -0.03575 2.34006 D51 0.11641 0.00057 -0.00015 -0.02417 -0.02448 0.09192 Item Value Threshold Converged? Maximum Force 0.023747 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.545709 0.001800 NO RMS Displacement 0.091103 0.001200 NO Predicted change in Energy=-1.449119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.181423 -1.440198 -0.482963 2 8 0 -1.774126 0.157578 -0.128410 3 8 0 -1.064571 -2.346175 -0.240238 4 6 0 -4.371905 -0.536619 1.024232 5 1 0 -5.369116 -0.759782 1.382409 6 6 0 -3.836092 0.688715 1.016924 7 1 0 -4.364889 1.627832 0.998857 8 6 0 -1.976105 -0.168523 2.313882 9 6 0 -1.230514 0.351408 3.276597 10 1 0 -1.070733 -0.123193 4.234872 11 1 0 -0.735237 1.308772 3.185054 12 6 0 -2.466456 -1.572218 2.158110 13 6 0 -2.129323 -2.594437 2.937861 14 1 0 -2.475149 -3.604998 2.776780 15 1 0 -1.459759 -2.502389 3.781504 16 6 0 -3.378394 -1.677104 0.959773 17 1 0 -3.873154 -2.645814 0.751550 18 6 0 -2.314934 0.717107 1.094894 19 1 0 -1.859963 1.729843 1.118634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.686560 0.000000 3 O 1.458447 2.604756 0.000000 4 C 2.808257 2.925569 3.976410 0.000000 5 H 3.755525 4.006005 4.866080 1.082831 0.000000 6 C 3.085427 2.417768 4.297947 1.337383 2.140534 7 H 4.046742 3.185032 5.312267 2.164611 2.618451 8 C 3.079229 2.472232 3.478016 2.745642 3.567878 9 C 4.271810 3.453572 4.435383 3.966116 4.685160 10 H 5.022559 4.428524 4.996828 4.623512 5.197874 11 H 4.806520 3.658358 5.019933 4.615190 5.385284 12 C 2.659688 2.949524 2.883811 2.447219 3.112427 13 C 3.610681 4.135429 3.360899 3.595242 4.035053 14 H 3.924100 4.805054 3.560444 4.010493 4.291220 15 H 4.453619 4.739376 4.044129 4.466251 4.906670 16 C 1.889537 2.669059 2.690996 1.513910 2.232280 17 H 2.416503 3.610990 2.993587 2.184447 2.488574 18 C 2.676083 1.449834 3.567868 2.409970 3.404688 19 H 3.566176 2.008608 4.369567 3.384615 4.310681 6 7 8 9 10 6 C 0.000000 7 H 1.077911 0.000000 8 C 2.424151 3.265343 0.000000 9 C 3.465391 4.079419 1.324029 0.000000 10 H 4.319907 4.938557 2.124137 1.081234 0.000000 11 H 3.834131 4.249192 2.116860 1.081770 1.806986 12 C 2.879240 3.897208 1.495015 2.545368 2.891480 13 C 4.169190 5.156068 2.509559 3.098484 2.984945 14 H 4.835828 5.840773 3.503239 4.177569 4.027577 15 H 4.844895 5.765555 2.804899 2.907171 2.453051 16 C 2.410364 3.449246 2.464923 3.754454 4.297233 17 H 3.345277 4.308945 3.489505 4.726811 5.133294 18 C 1.523420 2.245208 1.544369 2.463641 3.480460 19 H 2.235929 2.509862 2.246308 2.636872 3.710467 11 12 13 14 15 11 H 0.000000 12 C 3.514518 0.000000 13 C 4.152062 1.329135 0.000000 14 H 5.228682 2.124858 1.080174 0.000000 15 H 3.925001 2.124633 1.080982 1.804503 0.000000 16 C 4.566576 1.509518 2.512869 2.798954 3.510616 17 H 5.604214 2.260491 2.797060 2.641214 3.876296 18 C 2.685941 2.528714 3.794377 4.640582 4.279527 19 H 2.390063 3.514535 4.699100 5.620359 5.016257 16 17 18 19 16 C 0.000000 17 H 1.107493 0.000000 18 C 2.623252 3.722253 0.000000 19 H 3.733385 4.830534 1.110494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679235 -0.047502 -0.238613 2 8 0 0.673138 -1.084276 -1.108874 3 8 0 1.842447 1.235056 -0.913502 4 6 0 -0.059565 -1.054369 1.723299 5 1 0 -0.283188 -1.112182 2.781209 6 6 0 -0.579819 -1.873012 0.802565 7 1 0 -0.962961 -2.867926 0.961441 8 6 0 -1.393685 0.070213 -0.396604 9 6 0 -2.489713 0.302623 -1.102127 10 1 0 -3.153413 1.137151 -0.922870 11 1 0 -2.818969 -0.341158 -1.906714 12 6 0 -0.649920 0.991127 0.516523 13 6 0 -0.918731 2.280910 0.692030 14 1 0 -0.339078 2.927436 1.334511 15 1 0 -1.723676 2.794237 0.185000 16 6 0 0.482203 0.255502 1.191652 17 1 0 1.087237 0.791084 1.949034 18 6 0 -0.669435 -1.278944 -0.597386 19 1 0 -1.126395 -1.939163 -1.364521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3606850 1.1314921 0.9572752 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7511466918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.013245 -0.012896 -0.000108 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192322894927E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004801525 0.001303634 0.002873873 2 8 -0.001844072 0.005349897 0.008126492 3 8 -0.001430693 0.000583468 -0.000573267 4 6 0.012140584 -0.011223089 0.013650187 5 1 -0.004977844 -0.002015183 -0.014809545 6 6 0.008102424 0.006931168 -0.002273789 7 1 -0.001100976 0.000074315 0.001797088 8 6 0.005186520 -0.005130448 -0.023162507 9 6 0.002544266 0.000216902 0.013007547 10 1 0.004008205 -0.002237508 -0.001164340 11 1 -0.002572733 0.002088791 0.002760328 12 6 -0.007729950 0.014184324 -0.000472761 13 6 0.001142226 -0.003617857 0.002952712 14 1 0.000018986 -0.000361783 0.000088560 15 1 0.000143625 -0.000161747 0.000079987 16 6 -0.005638654 0.001575512 -0.005495409 17 1 0.001577709 -0.000325379 0.009167080 18 6 -0.003452937 -0.005485855 -0.006791859 19 1 -0.001315164 -0.001749160 0.000239624 ------------------------------------------------------------------- Cartesian Forces: Max 0.023162507 RMS 0.006352213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012886230 RMS 0.003291379 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.47D-02 DEPred=-1.45D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 6.0000D-01 2.0693D+00 Trust test= 1.01D+00 RLast= 6.90D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00532 0.00772 0.01150 0.01272 Eigenvalues --- 0.01628 0.01736 0.02272 0.02550 0.02871 Eigenvalues --- 0.03200 0.03645 0.03819 0.04681 0.05094 Eigenvalues --- 0.05245 0.05865 0.07197 0.07788 0.08327 Eigenvalues --- 0.08580 0.08842 0.09851 0.10158 0.10682 Eigenvalues --- 0.11211 0.11879 0.13365 0.13945 0.15604 Eigenvalues --- 0.17536 0.19484 0.24247 0.25466 0.26675 Eigenvalues --- 0.27218 0.27534 0.28055 0.28151 0.28347 Eigenvalues --- 0.28692 0.31371 0.33758 0.35098 0.41353 Eigenvalues --- 0.47754 0.52154 0.57423 0.66834 0.70205 Eigenvalues --- 0.89739 RFO step: Lambda=-1.27053162D-02 EMin= 1.06384891D-03 Quartic linear search produced a step of 0.97857. Iteration 1 RMS(Cart)= 0.11175763 RMS(Int)= 0.02910916 Iteration 2 RMS(Cart)= 0.02307266 RMS(Int)= 0.00318297 Iteration 3 RMS(Cart)= 0.00098915 RMS(Int)= 0.00297841 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00297841 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00297841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18714 0.00063 0.02267 0.02040 0.04304 3.23018 R2 2.75607 -0.00155 -0.00963 -0.00992 -0.01956 2.73651 R3 3.57071 -0.00491 0.01438 -0.01217 0.00304 3.57375 R4 2.73979 -0.00963 -0.01141 -0.04131 -0.05318 2.68661 R5 2.04625 0.00010 -0.00563 -0.00405 -0.00968 2.03658 R6 2.52729 0.00667 -0.00512 0.03566 0.03146 2.55874 R7 2.86088 -0.01062 -0.01758 -0.03219 -0.05010 2.81078 R8 2.03696 0.00057 -0.00039 -0.00104 -0.00143 2.03552 R9 2.87885 -0.00560 -0.02223 -0.01412 -0.03533 2.84352 R10 2.50205 0.01289 0.00788 0.01192 0.01980 2.52185 R11 2.82517 -0.00498 0.05087 -0.01885 0.03110 2.85626 R12 2.91843 -0.00087 -0.00045 -0.03461 -0.03680 2.88163 R13 2.04324 0.00054 0.00204 0.00367 0.00571 2.04895 R14 2.04425 0.00044 0.00198 -0.00442 -0.00244 2.04181 R15 2.51170 0.00535 0.00587 0.01136 0.01723 2.52893 R16 2.85258 -0.00390 -0.05069 0.01795 -0.03214 2.82044 R17 2.04123 0.00032 -0.00098 -0.00062 -0.00160 2.03963 R18 2.04276 0.00014 0.00038 0.00012 0.00049 2.04325 R19 2.09286 -0.00214 -0.00461 0.00638 0.00177 2.09463 R20 2.09853 -0.00213 -0.00096 -0.00456 -0.00552 2.09301 A1 1.94827 -0.00135 0.02853 0.03923 0.06685 2.01512 A2 1.68227 0.00101 -0.01565 0.00325 -0.01323 1.66905 A3 1.85474 -0.00016 0.00064 0.03137 0.03227 1.88701 A4 2.04082 -0.00028 0.00968 0.00302 0.01001 2.05083 A5 2.16470 0.00067 0.03000 0.02417 0.04292 2.20761 A6 2.05239 -0.00086 0.02249 0.00978 0.01983 2.07221 A7 2.01204 0.00129 -0.00371 -0.00122 -0.01433 1.99771 A8 2.21654 -0.00031 -0.01236 -0.05461 -0.06878 2.14775 A9 2.00077 -0.00140 0.01455 0.00939 0.02658 2.02734 A10 2.06516 0.00171 -0.00048 0.04505 0.04287 2.10803 A11 2.25127 -0.00943 0.04908 -0.19332 -0.14417 2.10710 A12 2.06266 0.00946 -0.03533 0.19369 0.15898 2.22164 A13 1.96517 0.00021 -0.01683 0.01025 -0.01091 1.95426 A14 2.15948 -0.00055 0.00176 -0.02944 -0.02770 2.13179 A15 2.14578 0.00167 -0.00606 0.02616 0.02008 2.16586 A16 1.97774 -0.00111 0.00416 0.00348 0.00761 1.98536 A17 2.18681 -0.00110 0.01071 0.01634 0.02668 2.21349 A18 1.92421 0.00223 0.00792 0.01533 0.02232 1.94653 A19 2.17186 -0.00114 -0.01798 -0.03092 -0.04897 2.12289 A20 2.15415 0.00015 0.00014 0.00146 0.00160 2.15575 A21 2.15253 0.00008 0.00190 -0.01251 -0.01062 2.14191 A22 1.97616 -0.00024 -0.00190 0.01102 0.00912 1.98528 A23 1.93240 -0.00328 -0.03232 -0.01768 -0.04926 1.88315 A24 1.78721 -0.00082 0.02291 -0.03124 -0.00936 1.77785 A25 1.82256 0.00334 0.03582 -0.00001 0.03682 1.85938 A26 1.88632 0.00164 0.03454 0.01706 0.05354 1.93986 A27 1.95386 0.00051 0.01677 -0.01437 0.00283 1.95669 A28 2.07136 -0.00183 -0.08019 0.03994 -0.04088 2.03047 A29 1.89873 -0.00186 -0.00597 -0.04185 -0.04808 1.85064 A30 1.94211 -0.00059 -0.01571 -0.00100 -0.01543 1.92667 A31 1.78971 -0.00016 -0.00932 0.05009 0.04111 1.83082 A32 1.82222 0.00202 0.02145 0.03004 0.05076 1.87297 A33 2.01217 0.00009 0.01257 -0.00782 0.00452 2.01669 A34 2.00007 0.00021 -0.00500 -0.03304 -0.03781 1.96227 D1 -1.83700 0.00005 -0.02342 0.01445 -0.00849 -1.84549 D2 0.08884 -0.00002 -0.02208 0.06117 0.04037 0.12921 D3 0.86418 0.00175 0.04612 -0.02162 0.02578 0.88997 D4 -1.14321 0.00167 0.00738 -0.01755 -0.01022 -1.15342 D5 2.97005 0.00263 0.07111 -0.04798 0.02410 2.99415 D6 2.86734 0.00064 0.07109 0.02978 0.10175 2.96908 D7 0.85995 0.00056 0.03236 0.03385 0.06574 0.92569 D8 -1.30998 0.00152 0.09608 0.00342 0.10006 -1.20992 D9 -1.05620 -0.00125 0.01865 -0.05469 -0.03452 -1.09072 D10 0.94195 -0.00022 0.03239 -0.04339 -0.00943 0.93252 D11 3.08818 -0.00037 0.01206 -0.05281 -0.03789 3.05029 D12 -0.42342 0.00462 0.16389 0.13035 0.29910 -0.12432 D13 2.67620 0.00459 0.19873 0.12668 0.32910 3.00530 D14 3.07503 0.00125 0.03137 0.02468 0.05855 3.13359 D15 -0.10854 0.00123 0.06621 0.02101 0.08855 -0.01998 D16 2.57166 -0.00498 -0.20633 -0.11868 -0.32099 2.25067 D17 -1.76713 -0.00671 -0.17614 -0.15525 -0.33003 -2.09716 D18 0.54575 -0.00737 -0.24122 -0.09858 -0.33712 0.20863 D19 -0.90271 -0.00155 -0.07994 -0.01685 -0.09482 -0.99753 D20 1.04169 -0.00328 -0.04975 -0.05342 -0.10386 0.93783 D21 -2.92861 -0.00394 -0.11483 0.00325 -0.11095 -3.03956 D22 1.17245 0.00142 -0.03644 0.00847 -0.02685 1.14561 D23 -0.90252 0.00192 -0.02680 0.01384 -0.01117 -0.91369 D24 -3.11260 0.00001 -0.04466 0.03841 -0.00539 -3.11799 D25 -2.00722 0.00135 -0.00548 0.00264 -0.00045 -2.00767 D26 2.20099 0.00186 0.00416 0.00801 0.01522 2.21622 D27 -0.00909 -0.00005 -0.01370 0.03259 0.02101 0.01192 D28 -0.28328 0.00559 0.12918 0.13016 0.25794 -0.02534 D29 2.88024 0.00507 0.14099 0.11848 0.25806 3.13830 D30 2.96323 0.00241 0.18331 -0.00916 0.17555 3.13878 D31 -0.15643 0.00189 0.19511 -0.02084 0.17568 0.01924 D32 -0.10494 -0.00213 0.12263 -0.08199 0.05066 -0.05429 D33 3.06233 -0.00158 0.10351 -0.11289 0.00003 3.06236 D34 2.93650 0.00140 0.07037 0.06096 0.13148 3.06798 D35 -0.17941 0.00195 0.05125 0.03006 0.08085 -0.09856 D36 2.05677 -0.00021 -0.09216 0.08526 0.00121 2.05798 D37 -2.18115 -0.00154 -0.09442 0.05253 -0.03482 -2.21597 D38 0.03645 0.00026 -0.06551 0.04347 -0.01622 0.02023 D39 -0.99654 -0.00220 -0.04855 -0.01761 -0.06619 -1.06273 D40 1.04872 -0.00353 -0.05082 -0.05034 -0.10222 0.94650 D41 -3.01686 -0.00172 -0.02190 -0.05940 -0.08362 -3.10048 D42 -3.10280 0.00031 -0.01836 -0.01907 -0.03642 -3.13922 D43 0.00887 0.00021 -0.01262 -0.02009 -0.03170 -0.02283 D44 0.00957 -0.00027 0.00420 0.01687 0.02006 0.02963 D45 3.12124 -0.00037 0.00994 0.01585 0.02478 -3.13717 D46 1.21375 -0.00304 -0.02735 -0.02315 -0.04908 1.16467 D47 -0.82695 0.00039 -0.01515 0.00472 -0.01033 -0.83728 D48 -3.07509 -0.00036 -0.00413 -0.02553 -0.02982 -3.10491 D49 -1.90242 -0.00250 -0.04718 -0.05456 -0.09796 -2.00037 D50 2.34006 0.00093 -0.03498 -0.02669 -0.05921 2.28086 D51 0.09192 0.00019 -0.02396 -0.05694 -0.07869 0.01323 Item Value Threshold Converged? Maximum Force 0.012886 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.622628 0.001800 NO RMS Displacement 0.125873 0.001200 NO Predicted change in Energy=-1.293917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.203590 -1.428150 -0.457862 2 8 0 -1.859007 0.215119 -0.137303 3 8 0 -1.088420 -2.339245 -0.305256 4 6 0 -4.371459 -0.572635 0.986442 5 1 0 -5.416016 -0.829424 1.052928 6 6 0 -3.846309 0.675262 1.005525 7 1 0 -4.449785 1.567138 0.980373 8 6 0 -1.900665 -0.091941 2.262936 9 6 0 -1.120811 0.278935 3.280378 10 1 0 -0.857337 -0.400922 4.082866 11 1 0 -0.711064 1.271661 3.398863 12 6 0 -2.429563 -1.504825 2.170371 13 6 0 -2.158499 -2.518748 3.000675 14 1 0 -2.565961 -3.511178 2.882341 15 1 0 -1.488404 -2.420811 3.843567 16 6 0 -3.363159 -1.665682 1.017067 17 1 0 -3.827268 -2.664930 0.895731 18 6 0 -2.346016 0.762520 1.081048 19 1 0 -1.928511 1.787662 1.119630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.709335 0.000000 3 O 1.448098 2.673347 0.000000 4 C 2.741819 2.862826 3.945598 0.000000 5 H 3.600088 3.893588 4.780409 1.077710 0.000000 6 C 3.043742 2.338194 4.290845 1.354028 2.174927 7 H 4.010693 3.128783 5.311445 2.141214 2.585029 8 C 3.046303 2.420159 3.507952 2.822291 3.790209 9 C 4.249822 3.497077 4.439897 4.068664 4.963746 10 H 4.846215 4.380944 4.802718 4.686831 5.490509 11 H 4.938719 3.865038 5.186669 4.756017 5.661673 12 C 2.639044 2.934126 2.936605 2.457972 3.259409 13 C 3.626695 4.172605 3.479436 3.569550 4.154389 14 H 3.953135 4.848022 3.703692 3.935644 4.319880 15 H 4.472042 4.788819 4.168857 4.459924 5.074082 16 C 1.891146 2.670665 2.716001 1.487400 2.216942 17 H 2.449116 3.638116 3.008277 2.163809 2.432675 18 C 2.680963 1.421691 3.622752 2.427758 3.458319 19 H 3.592436 2.014350 4.446056 3.399520 4.360766 6 7 8 9 10 6 C 0.000000 7 H 1.077153 0.000000 8 C 2.440330 3.300836 0.000000 9 C 3.572166 4.246358 1.334507 0.000000 10 H 4.422912 5.138522 2.120412 1.084256 0.000000 11 H 3.989176 4.462559 2.136561 1.080480 1.812950 12 C 2.849003 3.864499 1.511470 2.475226 2.710744 13 C 4.126867 5.101576 2.549535 2.997009 2.710968 14 H 4.763193 5.740694 3.538002 4.075763 3.746244 15 H 4.816623 5.733357 2.844641 2.782253 2.129662 16 C 2.390311 3.410752 2.483493 3.732591 4.156668 17 H 3.342050 4.278444 3.493039 4.655941 4.909588 18 C 1.504724 2.254637 1.524894 2.563598 3.546924 19 H 2.220000 2.534728 2.200190 2.756351 3.836415 11 12 13 14 15 11 H 0.000000 12 C 3.488740 0.000000 13 C 4.076865 1.338253 0.000000 14 H 5.155869 2.133297 1.079326 0.000000 15 H 3.799522 2.127062 1.081242 1.809415 0.000000 16 C 4.618933 1.492510 2.472576 2.742376 3.474770 17 H 5.610093 2.219038 2.690158 2.500730 3.770891 18 C 2.881763 2.516835 3.806160 4.643008 4.301233 19 H 2.635022 3.492218 4.704934 5.620605 5.032372 16 17 18 19 16 C 0.000000 17 H 1.108429 0.000000 18 C 2.633408 3.738430 0.000000 19 H 3.740899 4.845718 1.107572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.638391 0.187174 -0.278691 2 8 0 0.769294 -1.033485 -1.101181 3 8 0 1.686634 1.472606 -0.943765 4 6 0 0.204859 -1.048096 1.705413 5 1 0 0.324158 -1.222056 2.762279 6 6 0 -0.268840 -1.929115 0.792830 7 1 0 -0.478854 -2.959757 1.025056 8 6 0 -1.384960 -0.146826 -0.445288 9 6 0 -2.536284 0.107459 -1.070349 10 1 0 -3.094660 1.021436 -0.901614 11 1 0 -3.009556 -0.569337 -1.767054 12 6 0 -0.788050 0.858162 0.512960 13 6 0 -1.264526 2.075834 0.797857 14 1 0 -0.791708 2.753322 1.492405 15 1 0 -2.152432 2.479870 0.331527 16 6 0 0.437163 0.322231 1.175697 17 1 0 0.920353 0.982300 1.923663 18 6 0 -0.509395 -1.386881 -0.590033 19 1 0 -0.918779 -2.110138 -1.322167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555587 1.1304395 0.9576395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7483210546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997652 -0.007745 -0.013092 -0.066772 Ang= -7.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273533012910E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009885967 0.009632712 -0.003692109 2 8 0.010794505 -0.008746725 -0.009852809 3 8 0.003365132 -0.000456447 0.003373918 4 6 0.013481506 0.013311724 0.004311886 5 1 -0.001847657 0.001106561 -0.005135848 6 6 -0.019022561 -0.009009295 0.003187361 7 1 0.001669953 0.003494409 0.000011388 8 6 0.002488056 -0.024349813 0.004203909 9 6 -0.004056276 0.005914579 -0.004559724 10 1 0.001179725 0.001408372 -0.000089414 11 1 0.000397081 -0.000428081 -0.000485555 12 6 0.000000077 0.007402249 0.008090994 13 6 0.002586747 0.006863907 -0.001253953 14 1 0.000068612 0.000216754 0.000412167 15 1 0.000081327 -0.001270296 -0.000106878 16 6 -0.001956109 -0.010042446 -0.014014856 17 1 0.001677631 -0.000741431 0.005201316 18 6 -0.000816913 0.004058565 0.012598817 19 1 -0.000204868 0.001634703 -0.002200609 ------------------------------------------------------------------- Cartesian Forces: Max 0.024349813 RMS 0.006982819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013374954 RMS 0.003400940 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.12D-03 DEPred=-1.29D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-01 DXNew= 1.0091D+00 2.9496D+00 Trust test= 6.28D-01 RLast= 9.83D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00548 0.00816 0.01078 0.01383 Eigenvalues --- 0.01605 0.01836 0.02288 0.02556 0.02943 Eigenvalues --- 0.03116 0.03624 0.03827 0.04100 0.05083 Eigenvalues --- 0.05154 0.05759 0.07232 0.07778 0.08312 Eigenvalues --- 0.08356 0.08940 0.10032 0.10335 0.11154 Eigenvalues --- 0.11545 0.12280 0.13684 0.15413 0.15840 Eigenvalues --- 0.17510 0.19389 0.24178 0.25951 0.26707 Eigenvalues --- 0.27220 0.27534 0.28099 0.28163 0.28467 Eigenvalues --- 0.28741 0.31355 0.33729 0.35283 0.42801 Eigenvalues --- 0.47824 0.51296 0.58089 0.66707 0.69792 Eigenvalues --- 0.89948 RFO step: Lambda=-8.52573191D-03 EMin= 9.13420373D-04 Quartic linear search produced a step of -0.18257. Iteration 1 RMS(Cart)= 0.08455418 RMS(Int)= 0.00598304 Iteration 2 RMS(Cart)= 0.00787766 RMS(Int)= 0.00204559 Iteration 3 RMS(Cart)= 0.00004810 RMS(Int)= 0.00204512 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00204512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23018 -0.00587 -0.00786 -0.03743 -0.04433 3.18585 R2 2.73651 0.00323 0.00357 0.01286 0.01643 2.75294 R3 3.57375 -0.00083 -0.00056 -0.02253 -0.02117 3.55258 R4 2.68661 0.01122 0.00971 0.04760 0.05617 2.74277 R5 2.03658 0.00121 0.00177 0.00556 0.00733 2.04391 R6 2.55874 -0.01068 -0.00574 -0.02416 -0.03164 2.52710 R7 2.81078 0.00471 0.00915 -0.00517 0.00247 2.81325 R8 2.03552 0.00196 0.00026 0.00701 0.00727 2.04280 R9 2.84352 0.00647 0.00645 -0.00483 0.00158 2.84510 R10 2.52185 -0.00345 -0.00361 0.00349 -0.00012 2.52173 R11 2.85626 -0.01143 -0.00568 -0.00955 -0.01483 2.84143 R12 2.88163 0.00127 0.00672 -0.00046 0.00746 2.88909 R13 2.04895 -0.00066 -0.00104 -0.00274 -0.00378 2.04517 R14 2.04181 -0.00030 0.00044 0.00022 0.00066 2.04247 R15 2.52893 -0.00444 -0.00315 -0.00326 -0.00641 2.52252 R16 2.82044 0.00817 0.00587 0.02924 0.03420 2.85463 R17 2.03963 -0.00027 0.00029 0.00059 0.00088 2.04052 R18 2.04325 -0.00015 -0.00009 -0.00073 -0.00082 2.04243 R19 2.09463 -0.00060 -0.00032 -0.01878 -0.01911 2.07552 R20 2.09301 0.00136 0.00101 -0.00278 -0.00177 2.09124 A1 2.01512 -0.00307 -0.01220 -0.02294 -0.03519 1.97993 A2 1.66905 0.00268 0.00241 0.01854 0.02246 1.69151 A3 1.88701 -0.00406 -0.00589 -0.03820 -0.04451 1.84250 A4 2.05083 -0.00362 -0.00183 0.00231 -0.00344 2.04739 A5 2.20761 -0.00392 -0.00784 -0.03049 -0.03729 2.17033 A6 2.07221 -0.00058 -0.00362 0.00965 0.00745 2.07967 A7 1.99771 0.00458 0.00262 0.03085 0.03407 2.03178 A8 2.14775 0.00536 0.01256 0.06467 0.07520 2.22295 A9 2.02734 -0.00393 -0.00485 -0.00979 -0.01476 2.01259 A10 2.10803 -0.00142 -0.00783 -0.05388 -0.06301 2.04501 A11 2.10710 0.01068 0.02632 0.08561 0.10704 2.21415 A12 2.22164 -0.01337 -0.02902 -0.05700 -0.08776 2.13388 A13 1.95426 0.00271 0.00199 -0.03071 -0.02925 1.92500 A14 2.13179 0.00228 0.00506 0.01468 0.01974 2.15152 A15 2.16586 -0.00124 -0.00367 -0.00560 -0.00926 2.15659 A16 1.98536 -0.00102 -0.00139 -0.00911 -0.01050 1.97485 A17 2.21349 -0.00434 -0.00487 -0.03811 -0.04308 2.17041 A18 1.94653 -0.00120 -0.00407 0.04413 0.03921 1.98573 A19 2.12289 0.00556 0.00894 -0.00503 0.00370 2.12659 A20 2.15575 -0.00039 -0.00029 0.00094 0.00064 2.15639 A21 2.14191 0.00140 0.00194 0.00546 0.00740 2.14931 A22 1.98528 -0.00101 -0.00167 -0.00635 -0.00801 1.97727 A23 1.88315 -0.00203 0.00899 -0.03715 -0.02882 1.85433 A24 1.77785 0.00185 0.00171 0.00499 0.00380 1.78165 A25 1.85938 0.00103 -0.00672 0.09705 0.09039 1.94977 A26 1.93986 -0.00240 -0.00978 -0.02261 -0.03101 1.90885 A27 1.95669 0.00292 -0.00052 0.06733 0.06272 2.01941 A28 2.03047 -0.00144 0.00746 -0.10589 -0.09703 1.93344 A29 1.85064 0.00140 0.00878 0.02314 0.03212 1.88276 A30 1.92667 -0.00048 0.00282 -0.04905 -0.04669 1.87998 A31 1.83082 -0.00135 -0.00751 -0.04371 -0.04943 1.78139 A32 1.87297 0.00078 -0.00927 0.03357 0.02474 1.89771 A33 2.01669 -0.00110 -0.00083 0.00241 -0.00054 2.01615 A34 1.96227 0.00073 0.00690 0.02737 0.03264 1.99491 D1 -1.84549 0.00138 0.00155 -0.01608 -0.01492 -1.86041 D2 0.12921 -0.00274 -0.00737 -0.05676 -0.06417 0.06503 D3 0.88997 -0.00006 -0.00471 0.02705 0.02215 0.91212 D4 -1.15342 0.00258 0.00187 0.06504 0.06610 -1.08732 D5 2.99415 0.00286 -0.00440 0.13998 0.13513 3.12928 D6 2.96908 -0.00346 -0.01858 -0.00133 -0.01964 2.94944 D7 0.92569 -0.00082 -0.01200 0.03666 0.02431 0.95000 D8 -1.20992 -0.00054 -0.01827 0.11160 0.09333 -1.11658 D9 -1.09072 0.00055 0.00630 0.06023 0.06692 -1.02380 D10 0.93252 0.00201 0.00172 0.08804 0.08934 1.02186 D11 3.05029 0.00181 0.00692 0.06827 0.07759 3.12788 D12 -0.12432 0.00095 -0.05461 0.07668 0.01781 -0.10651 D13 3.00530 0.00158 -0.06008 0.17163 0.11056 3.11586 D14 3.13359 0.00002 -0.01069 -0.02723 -0.04066 3.09293 D15 -0.01998 0.00065 -0.01617 0.06772 0.05209 0.03211 D16 2.25067 -0.00169 0.05860 -0.14434 -0.08659 2.16408 D17 -2.09716 -0.00178 0.06026 -0.16956 -0.11112 -2.20828 D18 0.20863 -0.00335 0.06155 -0.27806 -0.21933 -0.01070 D19 -0.99753 -0.00112 0.01731 -0.05215 -0.03467 -1.03220 D20 0.93783 -0.00121 0.01896 -0.07738 -0.05920 0.87862 D21 -3.03956 -0.00278 0.02026 -0.18588 -0.16741 3.07621 D22 1.14561 0.00032 0.00490 -0.07164 -0.06469 1.08092 D23 -0.91369 -0.00022 0.00204 -0.04309 -0.03953 -0.95322 D24 -3.11799 -0.00102 0.00098 -0.10891 -0.10489 3.06030 D25 -2.00767 0.00099 0.00008 0.02187 0.01914 -1.98853 D26 2.21622 0.00045 -0.00278 0.05042 0.04430 2.26052 D27 0.01192 -0.00035 -0.00384 -0.01541 -0.02106 -0.00914 D28 -0.02534 0.00104 -0.04709 -0.04290 -0.09168 -0.11702 D29 3.13830 -0.00007 -0.04712 -0.04112 -0.08993 3.04838 D30 3.13878 0.00000 -0.03205 0.08404 0.05368 -3.09072 D31 0.01924 -0.00111 -0.03207 0.08581 0.05543 0.07467 D32 -0.05429 0.00005 -0.00925 0.14708 0.14327 0.08898 D33 3.06236 0.00134 0.00000 0.19272 0.20000 -3.02083 D34 3.06798 0.00073 -0.02401 0.03760 0.01137 3.07935 D35 -0.09856 0.00201 -0.01476 0.08324 0.06810 -0.03046 D36 2.05798 -0.00061 -0.00022 -0.19381 -0.18761 1.87037 D37 -2.21597 0.00124 0.00636 -0.17311 -0.16092 -2.37689 D38 0.02023 0.00093 0.00296 -0.12443 -0.11586 -0.09563 D39 -1.06273 -0.00168 0.01208 -0.07748 -0.06546 -1.12819 D40 0.94650 0.00017 0.01866 -0.05678 -0.03877 0.90773 D41 -3.10048 -0.00014 0.01527 -0.00810 0.00629 -3.09420 D42 -3.13922 0.00044 0.00665 0.02167 0.02870 -3.11053 D43 -0.02283 0.00026 0.00579 0.02428 0.03045 0.00762 D44 0.02963 -0.00086 -0.00366 -0.02876 -0.03280 -0.00317 D45 -3.13717 -0.00104 -0.00452 -0.02614 -0.03104 3.11497 D46 1.16467 -0.00176 0.00896 -0.06211 -0.05467 1.11000 D47 -0.83728 0.00058 0.00189 -0.01283 -0.01168 -0.84896 D48 -3.10491 0.00001 0.00544 0.00905 0.00988 -3.09503 D49 -2.00037 -0.00071 0.01788 -0.01980 -0.00033 -2.00071 D50 2.28086 0.00164 0.01081 0.02948 0.04266 2.32352 D51 0.01323 0.00107 0.01437 0.05136 0.06422 0.07745 Item Value Threshold Converged? Maximum Force 0.013375 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.372302 0.001800 NO RMS Displacement 0.084908 0.001200 NO Predicted change in Energy=-7.005970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.183642 -1.375952 -0.439360 2 8 0 -1.817672 0.221444 -0.043661 3 8 0 -1.073941 -2.295020 -0.224608 4 6 0 -4.378943 -0.587525 0.930063 5 1 0 -5.430245 -0.830636 0.855914 6 6 0 -3.898381 0.654579 1.050757 7 1 0 -4.453779 1.580646 1.000780 8 6 0 -1.942320 -0.123965 2.335307 9 6 0 -1.037374 0.286722 3.225893 10 1 0 -0.667131 -0.338718 4.027780 11 1 0 -0.615631 1.281841 3.233818 12 6 0 -2.493700 -1.514788 2.185416 13 6 0 -2.213180 -2.528911 3.006829 14 1 0 -2.594660 -3.529915 2.871107 15 1 0 -1.562435 -2.432219 3.864343 16 6 0 -3.380771 -1.691085 0.975475 17 1 0 -3.793345 -2.708339 0.939723 18 6 0 -2.401240 0.756533 1.172780 19 1 0 -1.993456 1.785116 1.191966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.685879 0.000000 3 O 1.456791 2.630299 0.000000 4 C 2.704863 2.857040 3.895105 0.000000 5 H 3.537730 3.868693 4.721157 1.081589 0.000000 6 C 3.046939 2.390545 4.278335 1.337285 2.142530 7 H 3.996123 3.144415 5.286366 2.170615 2.605524 8 C 3.053602 2.407142 3.467092 2.850742 3.854038 9 C 4.184793 3.362009 4.309604 4.147435 5.114938 10 H 4.830217 4.267804 4.698448 4.841002 5.743690 11 H 4.797370 3.648453 4.996468 4.792111 5.770398 12 C 2.646669 2.905219 2.903910 2.447421 3.295290 13 C 3.634061 4.126302 3.434349 3.573858 4.226118 14 H 3.970854 4.813759 3.663468 3.950819 4.403141 15 H 4.474758 4.730705 4.120312 4.466051 5.155159 16 C 1.879942 2.672019 2.669532 1.488708 2.225985 17 H 2.503651 3.667964 2.986914 2.200198 2.492436 18 C 2.682133 1.451412 3.609209 2.403479 3.434294 19 H 3.562268 2.000686 4.415847 3.374695 4.332044 6 7 8 9 10 6 C 0.000000 7 H 1.081002 0.000000 8 C 2.466247 3.315734 0.000000 9 C 3.612740 4.277521 1.334441 0.000000 10 H 4.504474 5.213961 2.129951 1.082256 0.000000 11 H 3.991949 4.450519 2.131599 1.080829 1.805336 12 C 2.822540 3.850583 1.503621 2.539471 2.848474 13 C 4.098869 5.092443 2.511588 3.059133 2.868720 14 H 4.745877 5.750850 3.509006 4.137357 3.903460 15 H 4.785523 5.715151 2.794692 2.841821 2.282768 16 C 2.403274 3.443285 2.524708 3.803631 4.302244 17 H 3.366390 4.339965 3.471734 4.668226 4.992436 18 C 1.505561 2.218482 1.528841 2.509208 3.515357 19 H 2.219638 2.476196 2.225856 2.701136 3.783074 11 12 13 14 15 11 H 0.000000 12 C 3.528091 0.000000 13 C 4.138299 1.334862 0.000000 14 H 5.215468 2.130986 1.079794 0.000000 15 H 3.884358 2.127846 1.080810 1.804700 0.000000 16 C 4.645901 1.510607 2.488297 2.755483 3.493020 17 H 5.593056 2.159952 2.608072 2.417038 3.688713 18 C 2.777090 2.488550 3.767392 4.614689 4.256318 19 H 2.514129 3.482321 4.685386 5.606292 5.011317 16 17 18 19 16 C 0.000000 17 H 1.098318 0.000000 18 C 2.643717 3.741338 0.000000 19 H 3.749065 4.847099 1.106635 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.608353 0.203635 -0.366389 2 8 0 0.684582 -0.956209 -1.168635 3 8 0 1.547345 1.521687 -0.983849 4 6 0 0.367293 -1.075588 1.668222 5 1 0 0.654284 -1.314448 2.683317 6 6 0 -0.201548 -1.940400 0.821553 7 1 0 -0.371796 -2.996344 0.978284 8 6 0 -1.425363 -0.143493 -0.342826 9 6 0 -2.512680 0.079830 -1.083501 10 1 0 -3.118823 0.971982 -0.994436 11 1 0 -2.889918 -0.618731 -1.816916 12 6 0 -0.772778 0.815893 0.613516 13 6 0 -1.262875 2.017272 0.927122 14 1 0 -0.769091 2.707557 1.594683 15 1 0 -2.186216 2.403676 0.519343 16 6 0 0.538428 0.318617 1.175111 17 1 0 0.947555 1.033879 1.901276 18 6 0 -0.548777 -1.381603 -0.532660 19 1 0 -0.945265 -2.112713 -1.262671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3405384 1.1382764 0.9815721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.2455553970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.009244 -0.023374 -0.010427 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301366193146E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002640393 -0.004805352 -0.002858436 2 8 -0.001257847 0.002874876 0.002137484 3 8 0.000736918 0.001225225 -0.000552262 4 6 -0.005214768 -0.005038258 0.001418379 5 1 -0.001061848 -0.001491834 -0.002363290 6 6 0.002658128 0.009149802 -0.005409509 7 1 -0.002692522 -0.001625862 0.001949365 8 6 0.003055989 -0.012094576 -0.010888453 9 6 -0.006671608 -0.002098549 0.000960656 10 1 0.000372761 -0.000130295 -0.000491750 11 1 -0.000218689 0.000000537 -0.000089856 12 6 0.005292672 0.009308749 0.008830832 13 6 0.000722603 0.001113955 0.001275792 14 1 0.000124051 -0.000205740 0.000410110 15 1 -0.000138018 -0.000441168 0.000193637 16 6 0.004433531 0.004487176 0.005911125 17 1 -0.003259507 -0.001665070 -0.004035936 18 6 0.006533593 -0.000167910 0.002664383 19 1 -0.000775045 0.001604293 0.000937732 ------------------------------------------------------------------- Cartesian Forces: Max 0.012094576 RMS 0.004042618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011257081 RMS 0.002099561 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.78D-03 DEPred=-7.01D-03 R= 3.97D-01 Trust test= 3.97D-01 RLast= 6.73D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00593 0.00818 0.01112 0.01396 Eigenvalues --- 0.01605 0.01822 0.02329 0.02567 0.03079 Eigenvalues --- 0.03273 0.03790 0.03875 0.04092 0.05090 Eigenvalues --- 0.05111 0.05791 0.07160 0.07773 0.08126 Eigenvalues --- 0.08325 0.08814 0.10020 0.10247 0.10957 Eigenvalues --- 0.11160 0.11856 0.13411 0.13999 0.16050 Eigenvalues --- 0.17065 0.19558 0.24022 0.25300 0.26639 Eigenvalues --- 0.27217 0.27533 0.27982 0.28160 0.28304 Eigenvalues --- 0.28669 0.31518 0.33708 0.34921 0.39395 Eigenvalues --- 0.47637 0.51642 0.56532 0.66801 0.69556 Eigenvalues --- 0.88421 RFO step: Lambda=-2.41712640D-03 EMin= 2.27304404D-03 Quartic linear search produced a step of -0.30264. Iteration 1 RMS(Cart)= 0.05353788 RMS(Int)= 0.00200662 Iteration 2 RMS(Cart)= 0.00248106 RMS(Int)= 0.00091038 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00091037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18585 0.00296 0.01341 -0.00280 0.01103 3.19688 R2 2.75294 -0.00029 -0.00497 0.00894 0.00397 2.75690 R3 3.55258 0.00093 0.00641 0.02774 0.03427 3.58684 R4 2.74277 -0.00183 -0.01700 0.01940 0.00253 2.74530 R5 2.04391 0.00153 -0.00222 0.00651 0.00429 2.04820 R6 2.52710 0.00565 0.00958 -0.00926 0.00043 2.52753 R7 2.81325 0.00095 -0.00075 0.00875 0.00887 2.82212 R8 2.04280 -0.00010 -0.00220 0.00008 -0.00213 2.04067 R9 2.84510 0.00327 -0.00048 0.02685 0.02558 2.87067 R10 2.52173 -0.00485 0.00004 -0.00712 -0.00708 2.51464 R11 2.84143 -0.01126 0.00449 -0.01550 -0.01158 2.82985 R12 2.88909 -0.00054 -0.00226 0.01315 0.01101 2.90010 R13 2.04517 -0.00016 0.00114 -0.00165 -0.00051 2.04466 R14 2.04247 -0.00009 -0.00020 0.00115 0.00095 2.04342 R15 2.52252 0.00095 0.00194 -0.00941 -0.00747 2.51505 R16 2.85463 0.00477 -0.01035 0.01201 0.00122 2.85585 R17 2.04052 0.00010 -0.00027 0.00149 0.00122 2.04174 R18 2.04243 0.00003 0.00025 -0.00075 -0.00051 2.04193 R19 2.07552 0.00290 0.00578 0.01783 0.02361 2.09913 R20 2.09124 0.00122 0.00054 0.00557 0.00611 2.09734 A1 1.97993 -0.00149 0.01065 -0.03629 -0.02533 1.95460 A2 1.69151 -0.00109 -0.00680 0.01920 0.01170 1.70321 A3 1.84250 0.00152 0.01347 0.00183 0.01566 1.85816 A4 2.04739 0.00030 0.00104 -0.02689 -0.02680 2.02058 A5 2.17033 0.00187 0.01128 -0.01551 -0.00447 2.16586 A6 2.07967 -0.00080 -0.00226 -0.00136 -0.00385 2.07581 A7 2.03178 -0.00108 -0.01031 0.01873 0.00916 2.04094 A8 2.22295 -0.00181 -0.02276 -0.01038 -0.03330 2.18965 A9 2.01259 -0.00194 0.00447 -0.01725 -0.01430 1.99829 A10 2.04501 0.00387 0.01907 0.03134 0.05023 2.09525 A11 2.21415 -0.00525 -0.03240 0.04019 0.00740 2.22155 A12 2.13388 0.00004 0.02656 -0.06681 -0.04118 2.09270 A13 1.92500 0.00548 0.00885 0.03375 0.04240 1.96740 A14 2.15152 0.00009 -0.00597 0.01449 0.00842 2.15995 A15 2.15659 -0.00024 0.00280 -0.00664 -0.00393 2.15266 A16 1.97485 0.00016 0.00318 -0.00736 -0.00428 1.97057 A17 2.17041 -0.00118 0.01304 -0.00425 0.00895 2.17936 A18 1.98573 -0.00200 -0.01187 -0.02907 -0.04102 1.94472 A19 2.12659 0.00318 -0.00112 0.03256 0.03177 2.15836 A20 2.15639 0.00029 -0.00020 -0.00424 -0.00444 2.15196 A21 2.14931 0.00035 -0.00224 0.01339 0.01115 2.16046 A22 1.97727 -0.00064 0.00242 -0.00913 -0.00670 1.97057 A23 1.85433 -0.00063 0.00872 -0.03359 -0.02539 1.82894 A24 1.78165 0.00108 -0.00115 0.01004 0.00949 1.79114 A25 1.94977 -0.00103 -0.02736 -0.03313 -0.06090 1.88887 A26 1.90885 0.00138 0.00939 0.01834 0.02768 1.93653 A27 2.01941 -0.00238 -0.01898 0.00397 -0.01781 2.00160 A28 1.93344 0.00194 0.02936 0.03297 0.06200 1.99545 A29 1.88276 -0.00053 -0.00972 -0.03607 -0.04694 1.83582 A30 1.87998 -0.00059 0.01413 0.04295 0.05700 1.93698 A31 1.78139 0.00085 0.01496 0.00331 0.01820 1.79959 A32 1.89771 -0.00020 -0.00749 -0.00214 -0.00834 1.88938 A33 2.01615 -0.00110 0.00016 -0.00551 -0.00478 2.01137 A34 1.99491 0.00151 -0.00988 -0.00055 -0.01150 1.98341 D1 -1.86041 -0.00137 0.00451 0.03997 0.04475 -1.81566 D2 0.06503 -0.00064 0.01942 0.04126 0.06069 0.12572 D3 0.91212 0.00310 -0.00670 -0.01657 -0.02421 0.88791 D4 -1.08732 0.00136 -0.02001 -0.02865 -0.04916 -1.13648 D5 3.12928 -0.00105 -0.04090 -0.05773 -0.09817 3.03111 D6 2.94944 0.00152 0.00594 -0.04788 -0.04261 2.90683 D7 0.95000 -0.00023 -0.00736 -0.05996 -0.06756 0.88245 D8 -1.11658 -0.00264 -0.02825 -0.08904 -0.11657 -1.23316 D9 -1.02380 -0.00162 -0.02025 -0.06612 -0.08566 -1.10946 D10 1.02186 -0.00244 -0.02704 -0.06495 -0.09188 0.92998 D11 3.12788 -0.00056 -0.02348 -0.04511 -0.06819 3.05970 D12 -0.10651 0.00213 -0.00539 0.08425 0.07803 -0.02849 D13 3.11586 0.00014 -0.03346 0.02611 -0.00670 3.10915 D14 3.09293 0.00240 0.01231 0.04626 0.05711 -3.13315 D15 0.03211 0.00041 -0.01577 -0.01187 -0.02762 0.00449 D16 2.16408 -0.00218 0.02621 -0.03264 -0.00606 2.15801 D17 -2.20828 -0.00065 0.03363 -0.02918 0.00421 -2.20408 D18 -0.01070 0.00129 0.06638 0.03426 0.10030 0.08961 D19 -1.03220 -0.00234 0.01049 0.00273 0.01368 -1.01852 D20 0.87862 -0.00080 0.01792 0.00619 0.02395 0.90257 D21 3.07621 0.00114 0.05067 0.06963 0.12004 -3.08693 D22 1.08092 0.00148 0.01958 0.05931 0.07826 1.15918 D23 -0.95322 0.00256 0.01196 0.02919 0.04075 -0.91248 D24 3.06030 0.00157 0.03174 0.03655 0.06789 3.12820 D25 -1.98853 -0.00006 -0.00579 0.00915 0.00239 -1.98614 D26 2.26052 0.00103 -0.01341 -0.02097 -0.03512 2.22539 D27 -0.00914 0.00004 0.00637 -0.01362 -0.00798 -0.01712 D28 -0.11702 0.00190 0.02775 0.03463 0.06183 -0.05519 D29 3.04838 0.00147 0.02721 0.00744 0.03411 3.08249 D30 -3.09072 -0.00086 -0.01625 -0.02636 -0.04206 -3.13279 D31 0.07467 -0.00129 -0.01678 -0.05355 -0.06978 0.00489 D32 0.08898 -0.00143 -0.04336 -0.09500 -0.14199 -0.05301 D33 -3.02083 -0.00139 -0.06053 -0.06907 -0.13337 3.12899 D34 3.07935 0.00075 -0.00344 -0.04848 -0.05090 3.02845 D35 -0.03046 0.00079 -0.02061 -0.02256 -0.04228 -0.07274 D36 1.87037 0.00182 0.05678 0.08082 0.13583 2.00619 D37 -2.37689 0.00077 0.04870 0.06029 0.10620 -2.27069 D38 -0.09563 0.00034 0.03506 0.05034 0.08319 -0.01245 D39 -1.12819 0.00033 0.01981 0.02645 0.04798 -1.08021 D40 0.90773 -0.00072 0.01173 0.00592 0.01836 0.92609 D41 -3.09420 -0.00115 -0.00190 -0.00403 -0.00466 -3.09885 D42 -3.11053 0.00000 -0.00868 0.00338 -0.00505 -3.11557 D43 0.00762 0.00017 -0.00922 0.00427 -0.00470 0.00292 D44 -0.00317 -0.00015 0.00993 -0.02567 -0.01600 -0.01917 D45 3.11497 0.00003 0.00940 -0.02479 -0.01565 3.09932 D46 1.11000 -0.00090 0.01655 -0.00168 0.01410 1.12410 D47 -0.84896 -0.00121 0.00353 0.02452 0.02766 -0.82130 D48 -3.09503 -0.00061 -0.00299 -0.01962 -0.02313 -3.11816 D49 -2.00071 -0.00077 0.00010 0.02422 0.02305 -1.97766 D50 2.32352 -0.00108 -0.01291 0.05042 0.03660 2.36012 D51 0.07745 -0.00049 -0.01944 0.00628 -0.01419 0.06326 Item Value Threshold Converged? Maximum Force 0.011257 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.175712 0.001800 NO RMS Displacement 0.053902 0.001200 NO Predicted change in Energy=-1.960878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.223142 -1.395140 -0.451877 2 8 0 -1.847533 0.219710 -0.115596 3 8 0 -1.078167 -2.276081 -0.248567 4 6 0 -4.368118 -0.558241 0.954843 5 1 0 -5.427353 -0.779898 0.894536 6 6 0 -3.863691 0.678571 1.024042 7 1 0 -4.439370 1.591966 1.003162 8 6 0 -1.928117 -0.163960 2.315153 9 6 0 -1.103928 0.304877 3.248773 10 1 0 -0.760113 -0.276441 4.094088 11 1 0 -0.704398 1.309641 3.238539 12 6 0 -2.476197 -1.553078 2.203584 13 6 0 -2.164261 -2.561489 3.014212 14 1 0 -2.557579 -3.560854 2.896220 15 1 0 -1.478144 -2.474875 3.844460 16 6 0 -3.395223 -1.689827 1.011706 17 1 0 -3.848387 -2.697429 0.896444 18 6 0 -2.350563 0.735713 1.145825 19 1 0 -1.917559 1.756639 1.190775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691717 0.000000 3 O 1.458890 2.615068 0.000000 4 C 2.698181 2.846822 3.901660 0.000000 5 H 3.529635 3.851583 4.739269 1.083858 0.000000 6 C 3.028203 2.360978 4.255425 1.337512 2.142182 7 H 3.993947 3.138841 5.275065 2.151930 2.571702 8 C 3.042909 2.462160 3.428722 2.821259 3.826511 9 C 4.223447 3.446619 4.346654 4.081914 5.040950 10 H 4.904869 4.376081 4.791490 4.790821 5.680997 11 H 4.820954 3.707416 5.015678 4.703945 5.671581 12 C 2.672164 2.986066 2.913807 2.475565 3.319750 13 C 3.657542 4.198938 3.450621 3.620910 4.279587 14 H 4.001490 4.885475 3.705265 4.007827 4.469458 15 H 4.492145 4.804090 4.117326 4.513903 5.212605 16 C 1.898076 2.704161 2.701987 1.493400 2.229631 17 H 2.480998 3.679312 3.026996 2.202193 2.483961 18 C 2.666350 1.452749 3.554466 2.404438 3.439021 19 H 3.567268 2.018331 4.363384 3.379286 4.340557 6 7 8 9 10 6 C 0.000000 7 H 1.079877 0.000000 8 C 2.474524 3.333315 0.000000 9 C 3.564459 4.221912 1.330693 0.000000 10 H 4.468716 5.155744 2.131078 1.081987 0.000000 11 H 3.909396 4.361953 2.126413 1.081333 1.802976 12 C 2.880402 3.896969 1.497493 2.535258 2.854601 13 C 4.164952 5.145059 2.508504 3.065188 2.891230 14 H 4.814946 5.803134 3.503248 4.145029 3.931048 15 H 4.856934 5.777632 2.807416 2.867385 2.326154 16 C 2.414316 3.443906 2.485889 3.772711 4.294478 17 H 3.378445 4.331231 3.481183 4.698866 5.061970 18 C 1.519096 2.261999 1.534666 2.482360 3.499463 19 H 2.231022 2.534136 2.225542 2.646690 3.728581 11 12 13 14 15 11 H 0.000000 12 C 3.522153 0.000000 13 C 4.143329 1.330907 0.000000 14 H 5.222374 2.125449 1.080440 0.000000 15 H 3.910036 2.130327 1.080542 1.801025 0.000000 16 C 4.603927 1.511253 2.507009 2.784561 3.509415 17 H 5.605951 2.213834 2.709188 2.531954 3.789246 18 C 2.723730 2.524520 3.794354 4.644053 4.283879 19 H 2.421757 3.506007 4.693827 5.620845 5.014064 16 17 18 19 16 C 0.000000 17 H 1.110812 0.000000 18 C 2.644343 3.753949 0.000000 19 H 3.754156 4.863481 1.109866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616897 0.261022 -0.312553 2 8 0 0.808996 -0.988489 -1.117490 3 8 0 1.504099 1.530703 -1.022163 4 6 0 0.344092 -1.022051 1.690913 5 1 0 0.606510 -1.234145 2.720914 6 6 0 -0.124851 -1.935133 0.833410 7 1 0 -0.272671 -2.982246 1.052131 8 6 0 -1.393080 -0.182081 -0.367287 9 6 0 -2.522363 -0.106058 -1.067060 10 1 0 -3.218179 0.719611 -0.997731 11 1 0 -2.838588 -0.865105 -1.769292 12 6 0 -0.836659 0.843594 0.571262 13 6 0 -1.379750 2.036162 0.803957 14 1 0 -0.943626 2.766822 1.469753 15 1 0 -2.288413 2.384562 0.334360 16 6 0 0.462105 0.379572 1.189144 17 1 0 0.906049 1.095612 1.913095 18 6 0 -0.463627 -1.390476 -0.543628 19 1 0 -0.841394 -2.140353 -1.269424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3417592 1.1367855 0.9671543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6150810266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.016695 0.011782 -0.021560 Ang= 3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307787275601E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001128889 -0.003872262 0.000001567 2 8 0.000851419 -0.000220836 0.009123547 3 8 -0.001788155 0.001527650 -0.000242646 4 6 -0.003134576 -0.008210588 0.001487272 5 1 0.000078573 -0.001603036 -0.001896428 6 6 0.005679254 0.004907922 0.004490325 7 1 0.001593490 0.000608971 -0.000432173 8 6 0.000427175 -0.005268446 -0.012318751 9 6 0.000090386 -0.001988113 0.004021195 10 1 -0.000158588 -0.000328611 -0.000162197 11 1 -0.000016241 0.000212333 0.000527809 12 6 -0.000819177 0.014093139 -0.003257556 13 6 -0.000098113 -0.003224723 0.001974845 14 1 0.000025152 -0.000306947 0.000215648 15 1 -0.000068499 0.000395505 0.000038000 16 6 0.003589368 -0.000520121 -0.003149510 17 1 0.000883679 0.003973003 0.002907652 18 6 -0.004924688 0.000676022 -0.002834347 19 1 -0.001081572 -0.000850863 -0.000494253 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093139 RMS 0.003696580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008843416 RMS 0.002069888 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -6.42D-04 DEPred=-1.96D-03 R= 3.27D-01 Trust test= 3.27D-01 RLast= 4.86D-01 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00763 0.00844 0.01307 0.01387 Eigenvalues --- 0.01582 0.01820 0.02211 0.02341 0.03086 Eigenvalues --- 0.03321 0.03667 0.03858 0.04099 0.05031 Eigenvalues --- 0.05111 0.05881 0.07199 0.07771 0.08319 Eigenvalues --- 0.08370 0.09117 0.10225 0.10511 0.10897 Eigenvalues --- 0.11549 0.12167 0.13751 0.14554 0.16835 Eigenvalues --- 0.17326 0.19593 0.23727 0.24796 0.26634 Eigenvalues --- 0.27214 0.27538 0.27996 0.28170 0.28268 Eigenvalues --- 0.28670 0.31471 0.33623 0.35016 0.37049 Eigenvalues --- 0.47517 0.53461 0.57943 0.66375 0.69732 Eigenvalues --- 0.87517 RFO step: Lambda=-1.91043469D-03 EMin= 3.04300820D-03 Quartic linear search produced a step of -0.39093. Iteration 1 RMS(Cart)= 0.05440964 RMS(Int)= 0.00141821 Iteration 2 RMS(Cart)= 0.00182915 RMS(Int)= 0.00051082 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00051081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19688 0.00135 -0.00431 0.03355 0.02987 3.22675 R2 2.75690 -0.00236 -0.00155 -0.00470 -0.00625 2.75065 R3 3.58684 -0.00311 -0.01340 0.00938 -0.00374 3.58311 R4 2.74530 -0.00554 -0.00099 0.00229 0.00138 2.74668 R5 2.04820 0.00036 -0.00168 0.00447 0.00279 2.05099 R6 2.52753 0.00657 -0.00017 0.01651 0.01653 2.54406 R7 2.82212 -0.00315 -0.00347 -0.00482 -0.00823 2.81389 R8 2.04067 -0.00033 0.00083 -0.00046 0.00037 2.04105 R9 2.87067 -0.00435 -0.01000 0.02038 0.01050 2.88117 R10 2.51464 0.00228 0.00277 -0.00189 0.00088 2.51553 R11 2.82985 -0.00884 0.00453 -0.02649 -0.02281 2.80704 R12 2.90010 -0.00376 -0.00430 -0.01151 -0.01665 2.88345 R13 2.04466 0.00000 0.00020 -0.00073 -0.00053 2.04413 R14 2.04342 0.00019 -0.00037 0.00105 0.00068 2.04410 R15 2.51505 0.00370 0.00292 -0.00004 0.00288 2.51793 R16 2.85585 -0.00475 -0.00048 0.00472 0.00444 2.86030 R17 2.04174 0.00025 -0.00048 0.00000 -0.00048 2.04126 R18 2.04193 0.00002 0.00020 -0.00003 0.00016 2.04209 R19 2.09913 -0.00427 -0.00923 0.01141 0.00218 2.10131 R20 2.09734 -0.00122 -0.00239 0.00382 0.00144 2.09878 A1 1.95460 -0.00049 0.00990 -0.01823 -0.00836 1.94624 A2 1.70321 -0.00232 -0.00457 -0.03486 -0.04002 1.66319 A3 1.85816 0.00007 -0.00612 -0.00309 -0.00938 1.84879 A4 2.02058 0.00222 0.01048 0.01632 0.02562 2.04621 A5 2.16586 0.00257 0.00175 0.04640 0.04849 2.21434 A6 2.07581 -0.00062 0.00151 -0.01321 -0.01138 2.06443 A7 2.04094 -0.00195 -0.00358 -0.03236 -0.03666 2.00428 A8 2.18965 0.00196 0.01302 -0.01136 0.00220 2.19185 A9 1.99829 -0.00059 0.00559 0.00384 0.00888 2.00716 A10 2.09525 -0.00137 -0.01964 0.00754 -0.01159 2.08366 A11 2.22155 -0.00611 -0.00289 -0.01117 -0.01296 2.20859 A12 2.09270 0.00527 0.01610 0.00812 0.02539 2.11809 A13 1.96740 0.00091 -0.01658 0.00432 -0.01312 1.95428 A14 2.15995 -0.00081 -0.00329 0.00462 0.00137 2.16132 A15 2.15266 0.00081 0.00154 -0.00220 -0.00062 2.15203 A16 1.97057 0.00000 0.00167 -0.00245 -0.00074 1.96983 A17 2.17936 -0.00087 -0.00350 0.00214 -0.00123 2.17813 A18 1.94472 0.00247 0.01603 -0.00981 0.00594 1.95065 A19 2.15836 -0.00160 -0.01242 0.00783 -0.00445 2.15390 A20 2.15196 0.00063 0.00173 0.00301 0.00474 2.15670 A21 2.16046 -0.00068 -0.00436 0.00428 -0.00008 2.16038 A22 1.97057 0.00006 0.00262 -0.00720 -0.00459 1.96598 A23 1.82894 0.00269 0.00993 -0.00146 0.00696 1.83590 A24 1.79114 -0.00136 -0.00371 0.03505 0.03112 1.82226 A25 1.88887 0.00042 0.02381 0.00667 0.03206 1.92093 A26 1.93653 -0.00079 -0.01082 0.03299 0.02219 1.95872 A27 2.00160 -0.00136 0.00696 -0.04413 -0.03585 1.96575 A28 1.99545 0.00068 -0.02424 -0.01911 -0.04459 1.95086 A29 1.83582 0.00204 0.01835 0.01094 0.02938 1.86519 A30 1.93698 -0.00327 -0.02228 -0.02904 -0.05179 1.88519 A31 1.79959 0.00055 -0.00712 0.00218 -0.00419 1.79540 A32 1.88938 0.00002 0.00326 0.01732 0.02050 1.90988 A33 2.01137 -0.00067 0.00187 -0.01682 -0.01487 1.99650 A34 1.98341 0.00119 0.00449 0.01228 0.01678 2.00019 D1 -1.81566 0.00022 -0.01749 -0.02676 -0.04440 -1.86006 D2 0.12572 -0.00097 -0.02372 -0.05259 -0.07576 0.04996 D3 0.88791 0.00128 0.00947 0.07862 0.08785 0.97575 D4 -1.13648 0.00169 0.01922 0.02872 0.04712 -1.08936 D5 3.03111 0.00142 0.03838 0.02937 0.06650 3.09760 D6 2.90683 -0.00014 0.01666 0.04433 0.06152 2.96835 D7 0.88245 0.00027 0.02641 -0.00557 0.02079 0.90324 D8 -1.23316 0.00000 0.04557 -0.00492 0.04017 -1.19299 D9 -1.10946 0.00068 0.03349 0.04199 0.07637 -1.03309 D10 0.92998 0.00023 0.03592 0.05418 0.09033 1.02031 D11 3.05970 0.00029 0.02666 0.05513 0.08219 -3.14130 D12 -0.02849 -0.00032 -0.03050 0.06658 0.03674 0.00826 D13 3.10915 0.00021 0.00262 0.07274 0.07549 -3.09854 D14 -3.13315 -0.00035 -0.02233 0.04014 0.01766 -3.11548 D15 0.00449 0.00018 0.01080 0.04630 0.05641 0.06090 D16 2.15801 -0.00044 0.00237 -0.10539 -0.10300 2.05501 D17 -2.20408 -0.00098 -0.00164 -0.05191 -0.05325 -2.25733 D18 0.08961 -0.00201 -0.03921 -0.08834 -0.12698 -0.03737 D19 -1.01852 -0.00034 -0.00535 -0.07902 -0.08427 -1.10279 D20 0.90257 -0.00088 -0.00936 -0.02554 -0.03452 0.86805 D21 -3.08693 -0.00191 -0.04693 -0.06197 -0.10825 3.08801 D22 1.15918 -0.00185 -0.03059 -0.03509 -0.06655 1.09263 D23 -0.91248 0.00086 -0.01593 -0.01558 -0.03200 -0.94448 D24 3.12820 -0.00024 -0.02654 -0.03390 -0.06084 3.06735 D25 -1.98614 -0.00135 -0.00093 -0.02933 -0.03035 -2.01649 D26 2.22539 0.00137 0.01373 -0.00982 0.00419 2.22959 D27 -0.01712 0.00027 0.00312 -0.02814 -0.02465 -0.04176 D28 -0.05519 0.00088 -0.02417 0.02178 -0.00219 -0.05737 D29 3.08249 0.00113 -0.01334 0.01215 -0.00099 3.08150 D30 -3.13279 -0.00077 0.01644 -0.00492 0.01133 -3.12146 D31 0.00489 -0.00051 0.02728 -0.01455 0.01253 0.01742 D32 -0.05301 -0.00042 0.05551 0.02697 0.08293 0.02993 D33 3.12899 -0.00030 0.05214 0.02259 0.07536 -3.07883 D34 3.02845 0.00129 0.01990 0.05223 0.07171 3.10016 D35 -0.07274 0.00140 0.01653 0.04784 0.06414 -0.00860 D36 2.00619 0.00006 -0.05310 -0.02303 -0.07557 1.93062 D37 -2.27069 0.00075 -0.04152 -0.01567 -0.05745 -2.32813 D38 -0.01245 0.00080 -0.03252 -0.01413 -0.04633 -0.05878 D39 -1.08021 -0.00108 -0.01876 -0.04548 -0.06363 -1.14384 D40 0.92609 -0.00039 -0.00718 -0.03811 -0.04550 0.88059 D41 -3.09885 -0.00034 0.00182 -0.03658 -0.03439 -3.13324 D42 -3.11557 -0.00001 0.00197 -0.00474 -0.00271 -3.11828 D43 0.00292 0.00016 0.00184 -0.00008 0.00182 0.00474 D44 -0.01917 -0.00005 0.00626 -0.00024 0.00595 -0.01322 D45 3.09932 0.00013 0.00612 0.00442 0.01048 3.10981 D46 1.12410 0.00033 -0.00551 -0.01320 -0.01895 1.10515 D47 -0.82130 -0.00175 -0.01081 -0.04195 -0.05281 -0.87411 D48 -3.11816 0.00031 0.00904 0.00735 0.01615 -3.10201 D49 -1.97766 0.00042 -0.00901 -0.01738 -0.02648 -2.00414 D50 2.36012 -0.00166 -0.01431 -0.04613 -0.06034 2.29978 D51 0.06326 0.00041 0.00555 0.00318 0.00862 0.07188 Item Value Threshold Converged? Maximum Force 0.008843 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.231341 0.001800 NO RMS Displacement 0.054568 0.001200 NO Predicted change in Energy=-1.501573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.215816 -1.379883 -0.480483 2 8 0 -1.820778 0.227394 -0.060677 3 8 0 -1.085499 -2.275862 -0.284703 4 6 0 -4.386304 -0.582703 0.914300 5 1 0 -5.425601 -0.861270 0.772115 6 6 0 -3.895103 0.663550 1.048439 7 1 0 -4.477686 1.572994 1.040052 8 6 0 -1.914466 -0.151742 2.318395 9 6 0 -1.043503 0.277783 3.228843 10 1 0 -0.674242 -0.330802 4.043311 11 1 0 -0.628096 1.276528 3.228626 12 6 0 -2.474334 -1.523167 2.207831 13 6 0 -2.200518 -2.525772 3.041607 14 1 0 -2.603077 -3.521960 2.930421 15 1 0 -1.539803 -2.436590 3.892054 16 6 0 -3.369856 -1.667776 0.996170 17 1 0 -3.821146 -2.682231 0.935468 18 6 0 -2.378196 0.747984 1.176606 19 1 0 -1.977821 1.783329 1.211945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.707522 0.000000 3 O 1.455584 2.618609 0.000000 4 C 2.700358 2.861602 3.898681 0.000000 5 H 3.484348 3.856616 4.685554 1.085336 0.000000 6 C 3.055032 2.392320 4.279169 1.346261 2.178040 7 H 4.018404 3.175124 5.298642 2.161295 2.626019 8 C 3.071296 2.410914 3.460519 2.875273 3.901600 9 C 4.228625 3.380479 4.343717 4.155944 5.151285 10 H 4.893029 4.297540 4.762783 4.861437 5.792887 11 H 4.830617 3.652764 5.017187 4.789256 5.798334 12 C 2.704513 2.939001 2.950955 2.492654 3.348039 13 C 3.703838 4.165128 3.517110 3.616437 4.280459 14 H 4.046323 4.859662 3.767337 3.985458 4.438941 15 H 4.548924 4.774918 4.204465 4.517354 5.226383 16 C 1.896099 2.666128 2.688622 1.489044 2.219626 17 H 2.505616 3.668745 3.022866 2.174366 2.432459 18 C 2.701875 1.453478 3.598629 2.423227 3.469869 19 H 3.595395 2.016225 4.417378 3.389321 4.367442 6 7 8 9 10 6 C 0.000000 7 H 1.080075 0.000000 8 C 2.490063 3.343497 0.000000 9 C 3.610346 4.273406 1.331159 0.000000 10 H 4.509095 5.206745 2.132031 1.081706 0.000000 11 H 3.975209 4.438140 2.126787 1.081690 1.802596 12 C 2.853858 3.868249 1.485424 2.516578 2.833911 13 C 4.125060 5.098197 2.498176 3.038695 2.854965 14 H 4.767565 5.748584 3.493871 4.118177 3.891327 15 H 4.821250 5.730780 2.799519 2.837955 2.281758 16 C 2.390334 3.425172 2.482901 3.765893 4.282395 17 H 3.348504 4.306846 3.457063 4.662247 5.009083 18 C 1.524652 2.259901 1.525855 2.492823 3.505030 19 H 2.226345 2.514581 2.229966 2.684678 3.766365 11 12 13 14 15 11 H 0.000000 12 C 3.505554 0.000000 13 C 4.118856 1.332432 0.000000 14 H 5.197592 2.129292 1.080188 0.000000 15 H 3.880541 2.131736 1.080628 1.798143 0.000000 16 C 4.601091 1.513603 2.507454 2.786983 3.510886 17 H 5.579060 2.185460 2.662092 2.483681 3.742494 18 C 2.748270 2.496156 3.771906 4.621564 4.268263 19 H 2.479033 3.488730 4.686749 5.611613 5.018224 16 17 18 19 16 C 0.000000 17 H 1.111964 0.000000 18 C 2.617602 3.729158 0.000000 19 H 3.727526 4.838958 1.110626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632849 0.275420 -0.333213 2 8 0 0.750553 -0.930316 -1.159885 3 8 0 1.513974 1.568793 -0.990312 4 6 0 0.416588 -1.051740 1.679568 5 1 0 0.780206 -1.244958 2.683760 6 6 0 -0.112654 -1.947956 0.825683 7 1 0 -0.257477 -2.999033 1.027738 8 6 0 -1.403201 -0.186939 -0.371696 9 6 0 -2.513776 -0.054307 -1.093510 10 1 0 -3.184742 0.790669 -1.016638 11 1 0 -2.838481 -0.783765 -1.823244 12 6 0 -0.853237 0.798405 0.594286 13 6 0 -1.424611 1.962170 0.901785 14 1 0 -0.996310 2.673845 1.592353 15 1 0 -2.357051 2.304703 0.476362 16 6 0 0.473043 0.344505 1.165209 17 1 0 0.865291 1.062380 1.918377 18 6 0 -0.482879 -1.391639 -0.544721 19 1 0 -0.848876 -2.153373 -1.265343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445302 1.1193403 0.9674442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4388112072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.013401 -0.005082 -0.003284 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312375984424E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002970443 0.003719048 0.011617805 2 8 -0.002516159 0.000556847 0.001735673 3 8 0.000633191 -0.000071124 -0.001645909 4 6 0.005897737 0.005038843 0.003450855 5 1 0.001502531 0.002540281 0.000337079 6 6 0.002098460 -0.003271359 -0.001409395 7 1 0.001360795 -0.000102886 -0.000096730 8 6 0.000135157 -0.001304519 -0.005995291 9 6 0.000488418 0.000750354 0.003467696 10 1 0.000003900 -0.000494183 -0.000335545 11 1 -0.000144215 0.000091763 0.000401431 12 6 -0.001869681 0.006935147 -0.004555017 13 6 -0.000744754 -0.003176947 0.001331405 14 1 -0.000076048 -0.000156318 -0.000079457 15 1 -0.000007020 0.000551235 -0.000106100 16 6 -0.000005318 -0.011008671 -0.002386101 17 1 0.002262718 0.002017694 -0.000880076 18 6 -0.005361499 -0.001133928 -0.004865568 19 1 -0.000687771 -0.001481277 0.000013243 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617805 RMS 0.003243450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007425005 RMS 0.001825110 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -4.59D-04 DEPred=-1.50D-03 R= 3.06D-01 Trust test= 3.06D-01 RLast= 4.34D-01 DXMaxT set to 1.01D+00 ITU= 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00757 0.00930 0.01072 0.01500 Eigenvalues --- 0.01560 0.01802 0.02307 0.02600 0.02869 Eigenvalues --- 0.03307 0.03802 0.03904 0.04687 0.05009 Eigenvalues --- 0.05127 0.06278 0.07360 0.07818 0.08325 Eigenvalues --- 0.08554 0.09695 0.10103 0.10554 0.10845 Eigenvalues --- 0.11509 0.12167 0.13789 0.14608 0.16094 Eigenvalues --- 0.17179 0.20353 0.23835 0.25556 0.26788 Eigenvalues --- 0.27211 0.27542 0.28005 0.28168 0.28293 Eigenvalues --- 0.29441 0.31483 0.33319 0.35415 0.37928 Eigenvalues --- 0.47226 0.49754 0.57375 0.66377 0.70715 Eigenvalues --- 0.87048 RFO step: Lambda=-1.23753589D-03 EMin= 3.89113206D-03 Quartic linear search produced a step of -0.40005. Iteration 1 RMS(Cart)= 0.02874699 RMS(Int)= 0.00078732 Iteration 2 RMS(Cart)= 0.00096890 RMS(Int)= 0.00035446 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00035446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22675 -0.00250 -0.01195 0.00157 -0.01050 3.21625 R2 2.75065 0.00031 0.00250 -0.00641 -0.00391 2.74674 R3 3.58311 -0.00743 0.00149 -0.01504 -0.01344 3.56967 R4 2.74668 -0.00515 -0.00055 -0.00948 -0.01017 2.73651 R5 2.05099 -0.00213 -0.00112 -0.00162 -0.00274 2.04825 R6 2.54406 -0.00496 -0.00661 -0.00046 -0.00723 2.53683 R7 2.81389 0.00027 0.00329 -0.00341 -0.00044 2.81344 R8 2.04105 -0.00082 -0.00015 -0.00246 -0.00261 2.03843 R9 2.88117 -0.00719 -0.00420 -0.00495 -0.00895 2.87223 R10 2.51553 0.00276 -0.00035 0.00265 0.00229 2.51782 R11 2.80704 -0.00109 0.00912 -0.01119 -0.00183 2.80521 R12 2.88345 -0.00076 0.00666 -0.00704 -0.00006 2.88338 R13 2.04413 0.00003 0.00021 0.00012 0.00033 2.04446 R14 2.04410 0.00003 -0.00027 -0.00068 -0.00095 2.04315 R15 2.51793 0.00264 -0.00115 0.00700 0.00585 2.52378 R16 2.86030 -0.00510 -0.00178 0.00012 -0.00180 2.85849 R17 2.04126 0.00018 0.00019 -0.00156 -0.00137 2.03989 R18 2.04209 -0.00004 -0.00007 -0.00018 -0.00024 2.04185 R19 2.10131 -0.00271 -0.00087 -0.00731 -0.00818 2.09313 R20 2.09878 -0.00163 -0.00057 -0.00351 -0.00409 2.09469 A1 1.94624 0.00032 0.00334 0.00925 0.01197 1.95821 A2 1.66319 0.00249 0.01601 0.00945 0.02551 1.68870 A3 1.84879 0.00166 0.00375 0.02120 0.02481 1.87359 A4 2.04621 -0.00131 -0.01025 -0.00118 -0.01150 2.03471 A5 2.21434 -0.00320 -0.01940 -0.01479 -0.03425 2.18009 A6 2.06443 0.00101 0.00455 0.00780 0.01227 2.07671 A7 2.00428 0.00221 0.01467 0.00755 0.02206 2.02633 A8 2.19185 0.00087 -0.00088 0.00566 0.00464 2.19649 A9 2.00716 0.00049 -0.00355 0.00368 0.00065 2.00781 A10 2.08366 -0.00135 0.00463 -0.01003 -0.00554 2.07812 A11 2.20859 -0.00221 0.00519 -0.03542 -0.03136 2.17722 A12 2.11809 0.00235 -0.01016 0.02749 0.01620 2.13429 A13 1.95428 -0.00009 0.00525 0.01204 0.01739 1.97167 A14 2.16132 -0.00082 -0.00055 -0.00697 -0.00753 2.15379 A15 2.15203 0.00065 0.00025 0.00144 0.00168 2.15372 A16 1.96983 0.00017 0.00030 0.00552 0.00581 1.97564 A17 2.17813 0.00098 0.00049 0.01339 0.01362 2.19176 A18 1.95065 0.00093 -0.00237 0.00270 0.00061 1.95127 A19 2.15390 -0.00191 0.00178 -0.01528 -0.01378 2.14013 A20 2.15670 0.00030 -0.00190 0.00165 -0.00025 2.15645 A21 2.16038 -0.00071 0.00003 -0.00518 -0.00514 2.15524 A22 1.96598 0.00042 0.00184 0.00356 0.00540 1.97138 A23 1.83590 -0.00197 -0.00278 0.00775 0.00483 1.84073 A24 1.82226 -0.00024 -0.01245 -0.01225 -0.02491 1.79735 A25 1.92093 0.00087 -0.01282 0.01389 0.00091 1.92184 A26 1.95872 -0.00254 -0.00888 -0.01587 -0.02444 1.93428 A27 1.96575 0.00271 0.01434 -0.01455 0.00001 1.96576 A28 1.95086 0.00084 0.01784 0.02126 0.03949 1.99035 A29 1.86519 0.00047 -0.01175 0.00246 -0.00927 1.85592 A30 1.88519 0.00007 0.02072 -0.00956 0.01122 1.89641 A31 1.79540 -0.00012 0.00167 0.01912 0.02073 1.81614 A32 1.90988 -0.00070 -0.00820 -0.00937 -0.01758 1.89230 A33 1.99650 -0.00029 0.00595 -0.00651 -0.00078 1.99572 A34 2.00019 0.00066 -0.00671 0.00523 -0.00172 1.99846 D1 -1.86006 -0.00276 0.01776 -0.00824 0.00955 -1.85051 D2 0.04996 0.00027 0.03031 0.02155 0.05218 0.10214 D3 0.97575 -0.00352 -0.03514 -0.02733 -0.06255 0.91321 D4 -1.08936 0.00032 -0.01885 -0.00740 -0.02644 -1.11580 D5 3.09760 -0.00098 -0.02660 -0.03256 -0.05915 3.03846 D6 2.96835 -0.00191 -0.02461 -0.00926 -0.03367 2.93468 D7 0.90324 0.00193 -0.00832 0.01067 0.00244 0.90567 D8 -1.19299 0.00063 -0.01607 -0.01449 -0.03027 -1.22325 D9 -1.03309 -0.00057 -0.03055 -0.00792 -0.03855 -1.07164 D10 1.02031 -0.00111 -0.03614 -0.02249 -0.05829 0.96203 D11 -3.14130 -0.00038 -0.03288 -0.01097 -0.04360 3.09828 D12 0.00826 0.00059 -0.01470 0.01873 0.00368 0.01194 D13 -3.09854 0.00062 -0.03020 0.04248 0.01175 -3.08679 D14 -3.11548 -0.00008 -0.00707 -0.01889 -0.02559 -3.14108 D15 0.06090 -0.00004 -0.02257 0.00487 -0.01752 0.04338 D16 2.05501 0.00174 0.04121 -0.01952 0.02142 2.07644 D17 -2.25733 -0.00083 0.02130 -0.03703 -0.01613 -2.27346 D18 -0.03737 0.00045 0.05080 -0.03331 0.01722 -0.02015 D19 -1.10279 0.00230 0.03371 0.01440 0.04835 -1.05445 D20 0.86805 -0.00027 0.01381 -0.00311 0.01079 0.87884 D21 3.08801 0.00100 0.04330 0.00061 0.04414 3.13215 D22 1.09263 0.00032 0.02662 -0.01019 0.01665 1.10928 D23 -0.94448 0.00034 0.01280 0.00459 0.01735 -0.92713 D24 3.06735 0.00031 0.02434 0.01119 0.03567 3.10302 D25 -2.01649 0.00031 0.01214 0.01167 0.02393 -1.99256 D26 2.22959 0.00033 -0.00168 0.02645 0.02462 2.25421 D27 -0.04176 0.00030 0.00986 0.03305 0.04294 0.00118 D28 -0.05737 0.00078 0.00088 0.04981 0.05032 -0.00706 D29 3.08150 0.00080 0.00040 0.04387 0.04389 3.12540 D30 -3.12146 -0.00019 -0.00453 -0.02251 -0.02667 3.13505 D31 0.01742 -0.00017 -0.00501 -0.02845 -0.03309 -0.01567 D32 0.02993 -0.00041 -0.03318 -0.02102 -0.05308 -0.02315 D33 -3.07883 -0.00049 -0.03015 -0.04762 -0.07672 3.12764 D34 3.10016 0.00059 -0.02869 0.04638 0.01780 3.11796 D35 -0.00860 0.00051 -0.02566 0.01978 -0.00583 -0.01443 D36 1.93062 0.00067 0.03023 0.05142 0.08259 2.01321 D37 -2.32813 0.00089 0.02298 0.04407 0.06832 -2.25981 D38 -0.05878 0.00041 0.01853 0.03108 0.05046 -0.00832 D39 -1.14384 -0.00006 0.02546 -0.00909 0.01593 -1.12791 D40 0.88059 0.00016 0.01820 -0.01644 0.00166 0.88225 D41 -3.13324 -0.00032 0.01376 -0.02943 -0.01620 3.13374 D42 -3.11828 -0.00005 0.00108 -0.02098 -0.01982 -3.13810 D43 0.00474 0.00000 -0.00073 -0.01821 -0.01886 -0.01412 D44 -0.01322 0.00010 -0.00238 0.00902 0.00657 -0.00665 D45 3.10981 0.00015 -0.00419 0.01180 0.00753 3.11734 D46 1.10515 -0.00182 0.00758 -0.01509 -0.00732 1.09783 D47 -0.87411 0.00179 0.02112 -0.01011 0.01083 -0.86328 D48 -3.10201 -0.00049 -0.00646 0.00510 -0.00135 -3.10336 D49 -2.00414 -0.00196 0.01059 -0.04188 -0.03074 -2.03488 D50 2.29978 0.00165 0.02414 -0.03691 -0.01258 2.28720 D51 0.07188 -0.00063 -0.00345 -0.02170 -0.02477 0.04711 Item Value Threshold Converged? Maximum Force 0.007425 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.111327 0.001800 NO RMS Displacement 0.028816 0.001200 NO Predicted change in Energy=-1.018240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.216568 -1.390090 -0.464239 2 8 0 -1.848089 0.232095 -0.104472 3 8 0 -1.067781 -2.264525 -0.295844 4 6 0 -4.368537 -0.583516 0.951117 5 1 0 -5.416881 -0.829494 0.827517 6 6 0 -3.878435 0.662156 1.052272 7 1 0 -4.457346 1.572172 1.034641 8 6 0 -1.895721 -0.152768 2.280553 9 6 0 -1.071825 0.273883 3.236786 10 1 0 -0.733153 -0.349972 4.053227 11 1 0 -0.667711 1.276138 3.270681 12 6 0 -2.452143 -1.526267 2.193959 13 6 0 -2.188759 -2.526067 3.039337 14 1 0 -2.610149 -3.515243 2.943382 15 1 0 -1.518954 -2.433352 3.882096 16 6 0 -3.369825 -1.686476 1.002196 17 1 0 -3.836457 -2.687929 0.923451 18 6 0 -2.363998 0.752058 1.144712 19 1 0 -1.969514 1.787004 1.188949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701968 0.000000 3 O 1.453514 2.622711 0.000000 4 C 2.699031 2.851692 3.908413 0.000000 5 H 3.496414 3.838210 4.715498 1.083886 0.000000 6 C 3.045213 2.375988 4.275822 1.342434 2.154611 7 H 4.005338 3.146683 5.289574 2.159133 2.594535 8 C 3.027836 2.416347 3.432612 2.840381 3.868830 9 C 4.216258 3.430501 4.350058 4.102161 5.089355 10 H 4.867224 4.343771 4.763603 4.784730 5.707229 11 H 4.843280 3.724913 5.041473 4.747083 5.740849 12 C 2.672088 2.956265 2.942889 2.471032 3.338013 13 C 3.683241 4.196076 3.528233 3.589652 4.265124 14 H 4.035227 4.890060 3.799444 3.956775 4.423559 15 H 4.523902 4.806835 4.205621 4.486942 5.205444 16 C 1.888989 2.687249 2.705264 1.488810 2.226066 17 H 2.496820 3.679236 3.054753 2.170813 2.441459 18 C 2.683143 1.448097 3.585408 2.416488 3.452827 19 H 3.589985 2.026185 4.408244 3.381012 4.342930 6 7 8 9 10 6 C 0.000000 7 H 1.078693 0.000000 8 C 2.470614 3.330111 0.000000 9 C 3.577698 4.242258 1.332373 0.000000 10 H 4.463512 5.164892 2.129043 1.081882 0.000000 11 H 3.950577 4.410084 2.128411 1.081190 1.805795 12 C 2.850782 3.868486 1.484454 2.496659 2.792038 13 C 4.119248 5.095180 2.508819 3.020969 2.807518 14 H 4.757678 5.739096 3.500854 4.100000 3.843671 15 H 4.812196 5.725938 2.812109 2.818771 2.233213 16 C 2.403594 3.435483 2.481822 3.757287 4.248185 17 H 3.352824 4.306545 3.469182 4.665516 4.989192 18 C 1.519917 2.250958 1.525820 2.505022 3.511920 19 H 2.219898 2.501854 2.227052 2.699818 3.781447 11 12 13 14 15 11 H 0.000000 12 C 3.492421 0.000000 13 C 4.101691 1.335528 0.000000 14 H 5.180494 2.131343 1.079465 0.000000 15 H 3.854706 2.131538 1.080499 1.800661 0.000000 16 C 4.607008 1.512649 2.499955 2.773030 3.503908 17 H 5.591446 2.209066 2.686649 2.503677 3.766857 18 C 2.769800 2.509871 3.790306 4.637419 4.284181 19 H 2.507844 3.495818 4.698360 5.621589 5.026674 16 17 18 19 16 C 0.000000 17 H 1.107635 0.000000 18 C 2.641675 3.748413 0.000000 19 H 3.749775 4.856026 1.108462 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.622081 0.280015 -0.299575 2 8 0 0.809555 -0.971044 -1.118933 3 8 0 1.532768 1.547431 -1.005536 4 6 0 0.348197 -1.017847 1.694803 5 1 0 0.670529 -1.227613 2.708168 6 6 0 -0.135980 -1.930933 0.838079 7 1 0 -0.276503 -2.980076 1.045756 8 6 0 -1.366496 -0.192378 -0.413796 9 6 0 -2.501997 -0.075702 -1.100994 10 1 0 -3.167411 0.772717 -1.012229 11 1 0 -2.847435 -0.815519 -1.809736 12 6 0 -0.854346 0.812874 0.550970 13 6 0 -1.440264 1.976367 0.845281 14 1 0 -1.036512 2.685949 1.551484 15 1 0 -2.360305 2.312677 0.389322 16 6 0 0.450261 0.375011 1.178969 17 1 0 0.846784 1.081295 1.934474 18 6 0 -0.450686 -1.404861 -0.552733 19 1 0 -0.813169 -2.175947 -1.261762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3483383 1.1269281 0.9694838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7258933432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.008023 0.009734 -0.000420 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320645663704E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004032753 0.002042864 0.000358828 2 8 -0.000077054 0.000075446 0.002903041 3 8 0.000972010 -0.000491772 0.000900312 4 6 0.000437980 0.002237207 -0.000985731 5 1 0.000327641 -0.000357069 0.000743157 6 6 0.002979124 0.000823281 -0.000714879 7 1 0.000178421 0.000406197 0.000330057 8 6 0.000673198 -0.001467827 0.000100269 9 6 0.000898746 0.001860908 0.000756541 10 1 0.000298321 0.000009933 -0.000009780 11 1 0.000150422 0.000032084 0.000327045 12 6 -0.003812728 -0.000205636 -0.002587705 13 6 -0.000076869 0.001059486 -0.000453568 14 1 -0.000010435 -0.000206114 -0.000147370 15 1 0.000065829 0.000087626 -0.000000890 16 6 0.001752803 -0.003560340 -0.000896429 17 1 0.002773345 0.000510649 0.000983668 18 6 -0.004041551 -0.001837828 -0.000825397 19 1 0.000543551 -0.001019096 -0.000781168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041551 RMS 0.001489746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425135 RMS 0.000871684 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -8.27D-04 DEPred=-1.02D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.6971D+00 8.1444D-01 Trust test= 8.12D-01 RLast= 2.71D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00773 0.00990 0.01330 0.01514 Eigenvalues --- 0.01593 0.01785 0.02328 0.02515 0.02983 Eigenvalues --- 0.03530 0.03843 0.03957 0.04659 0.05114 Eigenvalues --- 0.05239 0.06792 0.07333 0.07841 0.08324 Eigenvalues --- 0.08500 0.10159 0.10369 0.10535 0.10976 Eigenvalues --- 0.11669 0.13027 0.13812 0.14887 0.16081 Eigenvalues --- 0.17644 0.20699 0.24013 0.25617 0.26778 Eigenvalues --- 0.27196 0.27524 0.27841 0.28083 0.28339 Eigenvalues --- 0.28788 0.31562 0.32454 0.34913 0.39350 Eigenvalues --- 0.45106 0.48991 0.57596 0.67333 0.69955 Eigenvalues --- 0.86102 RFO step: Lambda=-3.84141503D-04 EMin= 4.09336985D-03 Quartic linear search produced a step of -0.14275. Iteration 1 RMS(Cart)= 0.01489996 RMS(Int)= 0.00013360 Iteration 2 RMS(Cart)= 0.00017316 RMS(Int)= 0.00006526 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21625 -0.00079 0.00150 -0.00334 -0.00181 3.21444 R2 2.74674 0.00117 0.00056 0.00259 0.00314 2.74989 R3 3.56967 -0.00282 0.00192 -0.00795 -0.00602 3.56365 R4 2.73651 -0.00270 0.00145 -0.00460 -0.00315 2.73335 R5 2.04825 -0.00032 0.00039 -0.00096 -0.00057 2.04768 R6 2.53683 0.00015 0.00103 0.00458 0.00559 2.54242 R7 2.81344 0.00124 0.00006 0.00347 0.00353 2.81697 R8 2.03843 0.00024 0.00037 0.00005 0.00042 2.03885 R9 2.87223 -0.00343 0.00128 -0.01707 -0.01581 2.85642 R10 2.51782 0.00221 -0.00033 0.00242 0.00210 2.51992 R11 2.80521 0.00029 0.00026 0.00097 0.00123 2.80644 R12 2.88338 -0.00027 0.00001 -0.00317 -0.00313 2.88025 R13 2.04446 0.00008 -0.00005 0.00064 0.00060 2.04506 R14 2.04315 0.00010 0.00013 -0.00011 0.00002 2.04317 R15 2.52378 -0.00109 -0.00084 0.00144 0.00061 2.52439 R16 2.85849 -0.00301 0.00026 -0.00083 -0.00060 2.85789 R17 2.03989 0.00021 0.00020 0.00030 0.00050 2.04039 R18 2.04185 0.00005 0.00003 0.00027 0.00031 2.04215 R19 2.09313 -0.00170 0.00117 -0.00480 -0.00363 2.08950 R20 2.09469 -0.00079 0.00058 -0.00022 0.00037 2.09506 A1 1.95821 -0.00071 -0.00171 -0.01023 -0.01189 1.94632 A2 1.68870 -0.00001 -0.00364 0.00377 0.00019 1.68889 A3 1.87359 -0.00111 -0.00354 -0.00634 -0.00992 1.86367 A4 2.03471 0.00046 0.00164 0.00184 0.00349 2.03820 A5 2.18009 0.00034 0.00489 0.00018 0.00506 2.18515 A6 2.07671 -0.00051 -0.00175 -0.00869 -0.01045 2.06625 A7 2.02633 0.00017 -0.00315 0.00844 0.00536 2.03169 A8 2.19649 0.00057 -0.00066 -0.01306 -0.01384 2.18265 A9 2.00781 -0.00036 -0.00009 -0.00372 -0.00386 2.00395 A10 2.07812 -0.00020 0.00079 0.01765 0.01833 2.09645 A11 2.17722 0.00202 0.00448 0.00621 0.01078 2.18801 A12 2.13429 -0.00088 -0.00231 0.00111 -0.00111 2.13318 A13 1.97167 -0.00114 -0.00248 -0.00732 -0.00975 1.96192 A14 2.15379 -0.00001 0.00107 -0.00246 -0.00139 2.15241 A15 2.15372 0.00035 -0.00024 0.00278 0.00253 2.15625 A16 1.97564 -0.00034 -0.00083 -0.00034 -0.00117 1.97447 A17 2.19176 -0.00083 -0.00194 -0.00683 -0.00872 2.18303 A18 1.95127 0.00099 -0.00009 0.01139 0.01121 1.96248 A19 2.14013 -0.00017 0.00197 -0.00458 -0.00255 2.13758 A20 2.15645 -0.00003 0.00004 0.00085 0.00089 2.15734 A21 2.15524 -0.00009 0.00073 -0.00257 -0.00184 2.15340 A22 1.97138 0.00011 -0.00077 0.00171 0.00094 1.97232 A23 1.84073 -0.00111 -0.00069 -0.00569 -0.00630 1.83443 A24 1.79735 0.00076 0.00356 -0.00164 0.00186 1.79921 A25 1.92184 0.00005 -0.00013 0.00374 0.00358 1.92541 A26 1.93428 -0.00065 0.00349 -0.01353 -0.01005 1.92423 A27 1.96576 0.00171 0.00000 0.01961 0.01955 1.98531 A28 1.99035 -0.00088 -0.00564 -0.00437 -0.00995 1.98041 A29 1.85592 -0.00006 0.00132 -0.00158 -0.00022 1.85571 A30 1.89641 0.00001 -0.00160 -0.00699 -0.00865 1.88776 A31 1.81614 -0.00041 -0.00296 -0.01029 -0.01326 1.80288 A32 1.89230 0.00098 0.00251 0.01318 0.01570 1.90800 A33 1.99572 -0.00010 0.00011 0.00465 0.00467 2.00039 A34 1.99846 -0.00047 0.00025 -0.00106 -0.00096 1.99751 D1 -1.85051 0.00058 -0.00136 0.00470 0.00329 -1.84723 D2 0.10214 -0.00087 -0.00745 -0.00353 -0.01107 0.09107 D3 0.91321 0.00011 0.00893 -0.00680 0.00216 0.91537 D4 -1.11580 0.00095 0.00377 0.01115 0.01497 -1.10082 D5 3.03846 0.00152 0.00844 0.01537 0.02382 3.06228 D6 2.93468 -0.00098 0.00481 -0.01816 -0.01338 2.92130 D7 0.90567 -0.00014 -0.00035 -0.00021 -0.00056 0.90511 D8 -1.22325 0.00043 0.00432 0.00400 0.00829 -1.21497 D9 -1.07164 -0.00043 0.00550 -0.00185 0.00356 -1.06807 D10 0.96203 0.00068 0.00832 0.00922 0.01744 0.97947 D11 3.09828 -0.00009 0.00622 -0.00135 0.00482 3.10310 D12 0.01194 -0.00025 -0.00053 0.02105 0.02037 0.03231 D13 -3.08679 -0.00057 -0.00168 -0.00351 -0.00507 -3.09186 D14 -3.14108 0.00001 0.00365 0.01396 0.01737 -3.12371 D15 0.04338 -0.00030 0.00250 -0.01061 -0.00807 0.03530 D16 2.07644 0.00023 -0.00306 0.00410 0.00104 2.07748 D17 -2.27346 0.00026 0.00230 -0.00666 -0.00434 -2.27780 D18 -0.02015 -0.00008 -0.00246 -0.00782 -0.01033 -0.03048 D19 -1.05445 -0.00002 -0.00690 0.01070 0.00373 -1.05072 D20 0.87884 0.00000 -0.00154 -0.00006 -0.00165 0.87719 D21 3.13215 -0.00033 -0.00630 -0.00123 -0.00764 3.12451 D22 1.10928 0.00040 -0.00238 0.00637 0.00406 1.11334 D23 -0.92713 -0.00006 -0.00248 0.00881 0.00644 -0.92069 D24 3.10302 -0.00019 -0.00509 -0.00471 -0.00977 3.09325 D25 -1.99256 0.00009 -0.00342 -0.01564 -0.01920 -2.01177 D26 2.25421 -0.00038 -0.00351 -0.01320 -0.01682 2.23739 D27 0.00118 -0.00050 -0.00613 -0.02672 -0.03303 -0.03185 D28 -0.00706 0.00015 -0.00718 0.00767 0.00049 -0.00657 D29 3.12540 0.00001 -0.00627 0.00433 -0.00193 3.12347 D30 3.13505 0.00025 0.00381 0.01064 0.01444 -3.13370 D31 -0.01567 0.00011 0.00472 0.00730 0.01202 -0.00366 D32 -0.02315 0.00020 0.00758 0.01865 0.02610 0.00294 D33 3.12764 0.00062 0.01095 0.02053 0.03139 -3.12416 D34 3.11796 0.00011 -0.00254 0.01592 0.01334 3.13130 D35 -0.01443 0.00052 0.00083 0.01780 0.01863 0.00420 D36 2.01321 -0.00010 -0.01179 -0.01616 -0.02801 1.98521 D37 -2.25981 0.00035 -0.00975 -0.01473 -0.02458 -2.28439 D38 -0.00832 0.00069 -0.00720 0.00203 -0.00527 -0.01358 D39 -1.12791 -0.00001 -0.00227 -0.01351 -0.01571 -1.14362 D40 0.88225 0.00044 -0.00024 -0.01208 -0.01228 0.86996 D41 3.13374 0.00078 0.00231 0.00467 0.00703 3.14077 D42 -3.13810 0.00034 0.00283 0.00209 0.00491 -3.13320 D43 -0.01412 0.00020 0.00269 0.00136 0.00404 -0.01008 D44 -0.00665 -0.00011 -0.00094 0.00010 -0.00083 -0.00748 D45 3.11734 -0.00025 -0.00107 -0.00064 -0.00170 3.11564 D46 1.09783 -0.00079 0.00105 -0.01575 -0.01479 1.08304 D47 -0.86328 0.00036 -0.00155 -0.00292 -0.00449 -0.86776 D48 -3.10336 -0.00069 0.00019 -0.01452 -0.01439 -3.11775 D49 -2.03488 -0.00039 0.00439 -0.01392 -0.00961 -2.04449 D50 2.28720 0.00077 0.00180 -0.00109 0.00069 2.28789 D51 0.04711 -0.00029 0.00354 -0.01269 -0.00921 0.03790 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.066036 0.001800 NO RMS Displacement 0.014929 0.001200 NO Predicted change in Energy=-2.178712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.216106 -1.382193 -0.463891 2 8 0 -1.847606 0.235260 -0.087747 3 8 0 -1.062562 -2.249533 -0.277881 4 6 0 -4.367769 -0.584766 0.942501 5 1 0 -5.413119 -0.838465 0.811979 6 6 0 -3.880288 0.664763 1.047910 7 1 0 -4.475522 1.564616 1.043448 8 6 0 -1.897859 -0.152886 2.286347 9 6 0 -1.053996 0.270785 3.227928 10 1 0 -0.698208 -0.357744 4.033856 11 1 0 -0.647483 1.272168 3.259143 12 6 0 -2.463014 -1.523015 2.192076 13 6 0 -2.204578 -2.520265 3.042486 14 1 0 -2.623427 -3.510843 2.946903 15 1 0 -1.540301 -2.422495 3.889248 16 6 0 -3.370924 -1.691887 0.994443 17 1 0 -3.820274 -2.699513 0.921110 18 6 0 -2.375118 0.751546 1.156172 19 1 0 -1.973688 1.784272 1.194290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701008 0.000000 3 O 1.455178 2.612784 0.000000 4 C 2.691371 2.843426 3.896816 0.000000 5 H 3.484878 3.830832 4.701729 1.083585 0.000000 6 C 3.040571 2.367696 4.265023 1.345390 2.159846 7 H 4.007582 3.154795 5.286013 2.154448 2.589877 8 C 3.029239 2.406140 3.415980 2.844802 3.873092 9 C 4.208605 3.409513 4.317728 4.115366 5.105801 10 H 4.856257 4.319766 4.722573 4.803508 5.730791 11 H 4.833962 3.703667 5.008514 4.759786 5.758010 12 C 2.671133 2.944121 2.930833 2.463704 3.328122 13 C 3.686464 4.185535 3.521695 3.582665 4.254216 14 H 4.041111 4.883061 3.798215 3.952503 4.413829 15 H 4.526451 4.793181 4.197990 4.478296 5.193983 16 C 1.885803 2.684312 2.694126 1.490676 2.220852 17 H 2.495379 3.677241 3.040565 2.184574 2.452053 18 C 2.683791 1.446428 3.575722 2.408743 3.446166 19 H 3.582573 2.014684 4.389649 3.377478 4.342188 6 7 8 9 10 6 C 0.000000 7 H 1.078915 0.000000 8 C 2.476349 3.337508 0.000000 9 C 3.591048 4.260609 1.333482 0.000000 10 H 4.481855 5.187109 2.129534 1.082198 0.000000 11 H 3.963523 4.432687 2.130857 1.081201 1.805372 12 C 2.846779 3.860440 1.485106 2.505202 2.804380 13 C 4.114699 5.083266 2.504058 3.024597 2.815752 14 H 4.756213 5.728323 3.498379 4.103997 3.850969 15 H 4.804155 5.710617 2.801475 2.815598 2.234553 16 C 2.411662 3.439092 2.491478 3.769442 4.261617 17 H 3.367200 4.315914 3.470571 4.668659 4.992030 18 C 1.511551 2.255102 1.524162 2.503731 3.510501 19 H 2.215817 2.515983 2.225066 2.696694 3.778652 11 12 13 14 15 11 H 0.000000 12 C 3.499690 0.000000 13 C 4.105367 1.335850 0.000000 14 H 5.184500 2.132359 1.079729 0.000000 15 H 3.852881 2.130929 1.080661 1.801576 0.000000 16 C 4.618617 1.512330 2.498210 2.771182 3.502123 17 H 5.595289 2.200377 2.672610 2.488883 3.752980 18 C 2.770967 2.500890 3.780478 4.629939 4.270967 19 H 2.506928 3.489005 4.690221 5.615341 5.014729 16 17 18 19 16 C 0.000000 17 H 1.105714 0.000000 18 C 2.643512 3.748806 0.000000 19 H 3.751784 4.856834 1.108657 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.616644 0.296776 -0.313371 2 8 0 0.800187 -0.956280 -1.123729 3 8 0 1.487084 1.562447 -1.019653 4 6 0 0.383673 -1.013176 1.688450 5 1 0 0.723565 -1.213258 2.697706 6 6 0 -0.099186 -1.934969 0.835679 7 1 0 -0.232603 -2.980941 1.064151 8 6 0 -1.369193 -0.206444 -0.401895 9 6 0 -2.498802 -0.095486 -1.101785 10 1 0 -3.165646 0.753262 -1.023692 11 1 0 -2.837069 -0.837444 -1.811764 12 6 0 -0.855692 0.796162 0.565905 13 6 0 -1.459178 1.948323 0.870578 14 1 0 -1.060176 2.664369 1.573351 15 1 0 -2.390768 2.267444 0.425461 16 6 0 0.464947 0.384764 1.177302 17 1 0 0.851317 1.108287 1.918812 18 6 0 -0.442939 -1.409065 -0.539111 19 1 0 -0.794882 -2.180125 -1.253759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3480351 1.1293346 0.9748052 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9779131478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000746 -0.004414 -0.006232 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322277616783E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001828498 0.000813946 0.001225218 2 8 0.000564387 -0.000348537 -0.000278773 3 8 0.000538287 -0.000416178 -0.000238139 4 6 0.000620259 0.001977004 -0.001532074 5 1 0.000000279 0.000429123 0.000764718 6 6 -0.003061853 -0.004404632 0.001413941 7 1 0.001201272 0.001040978 -0.000344363 8 6 0.000028293 -0.001421221 0.000661320 9 6 -0.000264621 0.000308847 0.000019701 10 1 0.000108535 0.000088531 -0.000062569 11 1 -0.000050585 -0.000075406 0.000072929 12 6 -0.001365387 -0.001002511 -0.000271721 13 6 -0.000194485 0.000803946 -0.000398254 14 1 0.000041331 -0.000030481 -0.000056780 15 1 -0.000046981 -0.000033295 0.000034853 16 6 0.002144740 0.000376790 0.000222974 17 1 0.001125679 0.000697860 0.000301973 18 6 0.000266103 0.001288264 -0.001628390 19 1 0.000173245 -0.000093027 0.000093434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404632 RMS 0.001067032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659665 RMS 0.000505722 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.63D-04 DEPred=-2.18D-04 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.6971D+00 3.3456D-01 Trust test= 7.49D-01 RLast= 1.12D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Eigenvalues --- 0.00537 0.00718 0.01020 0.01386 0.01547 Eigenvalues --- 0.01695 0.01842 0.02187 0.02620 0.03065 Eigenvalues --- 0.03529 0.03846 0.04144 0.04910 0.05142 Eigenvalues --- 0.05246 0.06753 0.07331 0.07838 0.08331 Eigenvalues --- 0.09828 0.10324 0.10333 0.10526 0.11380 Eigenvalues --- 0.11678 0.12862 0.13824 0.14902 0.16145 Eigenvalues --- 0.17630 0.19760 0.24081 0.25367 0.26294 Eigenvalues --- 0.26814 0.27221 0.27555 0.28145 0.28333 Eigenvalues --- 0.28450 0.31290 0.33404 0.34489 0.38613 Eigenvalues --- 0.43577 0.49280 0.58237 0.66588 0.69701 Eigenvalues --- 0.85530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.75483414D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.19641 Iteration 1 RMS(Cart)= 0.01018435 RMS(Int)= 0.00024742 Iteration 2 RMS(Cart)= 0.00018066 RMS(Int)= 0.00016273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21444 -0.00057 0.00036 -0.00211 -0.00174 3.21270 R2 2.74989 0.00064 -0.00062 0.00288 0.00226 2.75215 R3 3.56365 -0.00117 0.00118 -0.01462 -0.01337 3.55028 R4 2.73335 -0.00001 0.00062 0.00024 0.00081 2.73416 R5 2.04768 -0.00019 0.00011 0.00031 0.00042 2.04810 R6 2.54242 -0.00266 -0.00110 -0.00268 -0.00372 2.53870 R7 2.81697 0.00065 -0.00069 0.00218 0.00149 2.81846 R8 2.03885 0.00021 -0.00008 0.00080 0.00071 2.03957 R9 2.85642 0.00040 0.00311 -0.00190 0.00125 2.85767 R10 2.51992 -0.00001 -0.00041 0.00165 0.00124 2.52115 R11 2.80644 -0.00060 -0.00024 -0.00538 -0.00570 2.80074 R12 2.88025 0.00073 0.00062 0.00315 0.00385 2.88410 R13 2.04506 -0.00006 -0.00012 0.00022 0.00010 2.04516 R14 2.04317 -0.00009 0.00000 -0.00051 -0.00052 2.04266 R15 2.52439 -0.00086 -0.00012 -0.00004 -0.00016 2.52423 R16 2.85789 -0.00160 0.00012 -0.01051 -0.01053 2.84736 R17 2.04039 0.00002 -0.00010 0.00041 0.00031 2.04070 R18 2.04215 0.00000 -0.00006 0.00006 0.00000 2.04215 R19 2.08950 -0.00111 0.00071 -0.00364 -0.00293 2.08656 R20 2.09506 -0.00002 -0.00007 -0.00214 -0.00221 2.09285 A1 1.94632 -0.00012 0.00234 -0.00740 -0.00505 1.94127 A2 1.68889 0.00033 -0.00004 0.00249 0.00253 1.69142 A3 1.86367 0.00016 0.00195 -0.00069 0.00125 1.86492 A4 2.03820 -0.00065 -0.00069 -0.00393 -0.00474 2.03346 A5 2.18515 -0.00037 -0.00099 0.00575 0.00468 2.18983 A6 2.06625 0.00052 0.00205 -0.00445 -0.00247 2.06378 A7 2.03169 -0.00014 -0.00105 -0.00112 -0.00212 2.02957 A8 2.18265 0.00138 0.00272 0.02690 0.02923 2.21188 A9 2.00395 0.00037 0.00076 -0.00172 -0.00109 2.00286 A10 2.09645 -0.00176 -0.00360 -0.02577 -0.02964 2.06681 A11 2.18801 0.00046 -0.00212 0.00534 0.00310 2.19111 A12 2.13318 -0.00033 0.00022 -0.00340 -0.00330 2.12988 A13 1.96192 -0.00013 0.00192 -0.00173 0.00026 1.96218 A14 2.15241 0.00011 0.00027 -0.00163 -0.00136 2.15105 A15 2.15625 0.00000 -0.00050 0.00272 0.00222 2.15847 A16 1.97447 -0.00011 0.00023 -0.00115 -0.00093 1.97355 A17 2.18303 -0.00001 0.00171 -0.00290 -0.00114 2.18190 A18 1.96248 -0.00013 -0.00220 0.00120 -0.00109 1.96139 A19 2.13758 0.00014 0.00050 0.00166 0.00221 2.13979 A20 2.15734 -0.00006 -0.00017 0.00015 -0.00003 2.15731 A21 2.15340 0.00008 0.00036 -0.00098 -0.00062 2.15278 A22 1.97232 -0.00002 -0.00018 0.00083 0.00064 1.97296 A23 1.83443 -0.00019 0.00124 -0.00854 -0.00746 1.82697 A24 1.79921 0.00080 -0.00036 0.01163 0.01131 1.81053 A25 1.92541 -0.00020 -0.00070 0.00041 -0.00027 1.92514 A26 1.92423 0.00008 0.00197 0.00170 0.00379 1.92802 A27 1.98531 0.00025 -0.00384 0.00580 0.00197 1.98727 A28 1.98041 -0.00065 0.00195 -0.01037 -0.00844 1.97197 A29 1.85571 0.00014 0.00004 -0.00431 -0.00424 1.85147 A30 1.88776 0.00047 0.00170 0.00237 0.00409 1.89185 A31 1.80288 -0.00016 0.00260 -0.00168 0.00099 1.80387 A32 1.90800 -0.00076 -0.00308 0.00270 -0.00036 1.90764 A33 2.00039 0.00035 -0.00092 0.00380 0.00291 2.00330 A34 1.99751 0.00005 0.00019 -0.00336 -0.00325 1.99426 D1 -1.84723 -0.00054 -0.00065 -0.00199 -0.00266 -1.84988 D2 0.09107 -0.00024 0.00217 -0.00365 -0.00151 0.08956 D3 0.91537 0.00020 -0.00042 0.00841 0.00799 0.92336 D4 -1.10082 -0.00014 -0.00294 0.00507 0.00209 -1.09874 D5 3.06228 0.00027 -0.00468 0.01036 0.00563 3.06791 D6 2.92130 0.00024 0.00263 0.00120 0.00386 2.92516 D7 0.90511 -0.00010 0.00011 -0.00214 -0.00205 0.90306 D8 -1.21497 0.00030 -0.00163 0.00316 0.00150 -1.21347 D9 -1.06807 0.00034 -0.00070 -0.00194 -0.00272 -1.07079 D10 0.97947 -0.00024 -0.00343 0.00015 -0.00331 0.97615 D11 3.10310 -0.00004 -0.00095 -0.00350 -0.00458 3.09853 D12 0.03231 -0.00036 -0.00400 -0.04712 -0.05180 -0.01949 D13 -3.09186 0.00001 0.00100 -0.00760 -0.00642 -3.09829 D14 -3.12371 0.00005 -0.00341 -0.03233 -0.03656 3.12291 D15 0.03530 0.00042 0.00159 0.00718 0.00881 0.04412 D16 2.07748 -0.00004 -0.00020 0.00138 0.00097 2.07845 D17 -2.27780 0.00081 0.00085 0.01123 0.01186 -2.26594 D18 -0.03048 0.00019 0.00203 0.00328 0.00518 -0.02529 D19 -1.05072 -0.00041 -0.00073 -0.01244 -0.01318 -1.06389 D20 0.87719 0.00044 0.00032 -0.00259 -0.00229 0.87490 D21 3.12451 -0.00018 0.00150 -0.01054 -0.00897 3.11555 D22 1.11334 -0.00008 -0.00080 0.00036 -0.00032 1.11301 D23 -0.92069 -0.00033 -0.00127 -0.00145 -0.00266 -0.92335 D24 3.09325 -0.00001 0.00192 -0.00241 -0.00028 3.09297 D25 -2.01177 0.00023 0.00377 0.03720 0.04040 -1.97136 D26 2.23739 -0.00001 0.00330 0.03539 0.03807 2.27547 D27 -0.03185 0.00031 0.00649 0.03443 0.04044 0.00859 D28 -0.00657 0.00009 -0.00010 0.01811 0.01804 0.01147 D29 3.12347 0.00006 0.00038 0.01147 0.01188 3.13535 D30 -3.13370 0.00007 -0.00284 -0.00050 -0.00336 -3.13706 D31 -0.00366 0.00004 -0.00236 -0.00714 -0.00953 -0.01318 D32 0.00294 -0.00012 -0.00513 -0.00779 -0.01299 -0.01005 D33 -3.12416 -0.00007 -0.00616 -0.00511 -0.01137 -3.13553 D34 3.13130 -0.00010 -0.00262 0.00922 0.00661 3.13791 D35 0.00420 -0.00005 -0.00366 0.01190 0.00823 0.01243 D36 1.98521 0.00014 0.00550 0.01156 0.01696 2.00216 D37 -2.28439 0.00016 0.00483 0.00917 0.01396 -2.27043 D38 -0.01358 0.00001 0.00103 0.01401 0.01494 0.00135 D39 -1.14362 0.00012 0.00309 -0.00491 -0.00191 -1.14554 D40 0.86996 0.00014 0.00241 -0.00730 -0.00491 0.86506 D41 3.14077 -0.00002 -0.00138 -0.00246 -0.00393 3.13684 D42 -3.13320 0.00009 -0.00096 0.00428 0.00332 -3.12988 D43 -0.01008 0.00007 -0.00079 0.00375 0.00295 -0.00713 D44 -0.00748 0.00004 0.00016 0.00134 0.00151 -0.00597 D45 3.11564 0.00001 0.00033 0.00080 0.00114 3.11678 D46 1.08304 -0.00013 0.00290 -0.01099 -0.00811 1.07494 D47 -0.86776 -0.00033 0.00088 -0.00765 -0.00672 -0.87449 D48 -3.11775 -0.00020 0.00283 -0.00848 -0.00569 -3.12343 D49 -2.04449 -0.00008 0.00189 -0.00835 -0.00650 -2.05099 D50 2.28789 -0.00029 -0.00014 -0.00501 -0.00512 2.28277 D51 0.03790 -0.00016 0.00181 -0.00584 -0.00408 0.03382 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.050155 0.001800 NO RMS Displacement 0.010199 0.001200 NO Predicted change in Energy=-1.260232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.230500 -1.377694 -0.466887 2 8 0 -1.857854 0.238674 -0.094338 3 8 0 -1.069557 -2.239832 -0.293815 4 6 0 -4.366195 -0.587268 0.943107 5 1 0 -5.411043 -0.847875 0.820558 6 6 0 -3.881879 0.660953 1.053406 7 1 0 -4.448981 1.578648 1.020176 8 6 0 -1.893406 -0.159597 2.283992 9 6 0 -1.058474 0.270666 3.231452 10 1 0 -0.700927 -0.357377 4.037055 11 1 0 -0.657309 1.273791 3.266273 12 6 0 -2.461699 -1.525298 2.191866 13 6 0 -2.205293 -2.521230 3.044301 14 1 0 -2.624397 -3.511947 2.949438 15 1 0 -1.542253 -2.421813 3.891839 16 6 0 -3.364999 -1.691407 0.997390 17 1 0 -3.808500 -2.700282 0.929184 18 6 0 -2.375757 0.748985 1.156562 19 1 0 -1.972820 1.779708 1.198762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700089 0.000000 3 O 1.456374 2.608486 0.000000 4 C 2.678442 2.837296 3.889571 0.000000 5 H 3.471898 3.826588 4.693386 1.083809 0.000000 6 C 3.032231 2.364807 4.258957 1.343422 2.160816 7 H 3.984090 3.122757 5.265726 2.168867 2.617905 8 C 3.027330 2.411708 3.413384 2.845270 3.871581 9 C 4.215264 3.420660 4.327844 4.112614 5.099844 10 H 4.864784 4.331531 4.736661 4.802036 5.724651 11 H 4.841671 3.715707 5.018936 4.755678 5.751606 12 C 2.672865 2.950077 2.937214 2.463007 3.322351 13 C 3.692797 4.193905 3.537244 3.581162 4.245230 14 H 4.047403 4.890738 3.815035 3.951325 4.403953 15 H 4.534574 4.802854 4.216190 4.476072 5.184359 16 C 1.878726 2.681150 2.690173 1.491464 2.220161 17 H 2.487637 3.672885 3.034724 2.185417 2.451806 18 C 2.679449 1.446855 3.569703 2.406861 3.446132 19 H 3.579102 2.014971 4.381823 3.375822 4.343801 6 7 8 9 10 6 C 0.000000 7 H 1.079293 0.000000 8 C 2.478238 3.339115 0.000000 9 C 3.587175 4.253951 1.334136 0.000000 10 H 4.478571 5.186295 2.129402 1.082254 0.000000 11 H 3.958560 4.417540 2.132466 1.080927 1.804637 12 C 2.844765 3.867379 1.482087 2.505048 2.805188 13 C 4.111069 5.093154 2.500531 3.024054 2.816192 14 H 4.752819 5.741543 3.495056 4.103633 3.851487 15 H 4.799374 5.718321 2.797517 2.814178 2.234012 16 C 2.409128 3.445112 2.483419 3.763087 4.256345 17 H 3.364330 4.327556 3.458059 4.657211 4.980469 18 C 1.512215 2.237231 1.526198 2.503836 3.510887 19 H 2.217486 2.490721 2.223720 2.691666 3.773692 11 12 13 14 15 11 H 0.000000 12 C 3.499295 0.000000 13 C 4.104596 1.335766 0.000000 14 H 5.183927 2.132407 1.079892 0.000000 15 H 3.851226 2.130500 1.080661 1.802095 0.000000 16 C 4.612137 1.506756 2.494668 2.770081 3.497675 17 H 5.584375 2.188339 2.660085 2.478372 3.740420 18 C 2.771166 2.500320 3.779804 4.629445 4.269710 19 H 2.502223 3.485444 4.685949 5.611686 5.009074 16 17 18 19 16 C 0.000000 17 H 1.104163 0.000000 18 C 2.638076 3.741911 0.000000 19 H 3.745310 4.848990 1.107488 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.615408 0.304938 -0.306510 2 8 0 0.817391 -0.963011 -1.110112 3 8 0 1.481791 1.558352 -1.035978 4 6 0 0.391905 -0.987768 1.694990 5 1 0 0.727161 -1.166749 2.709983 6 6 0 -0.083363 -1.922138 0.854838 7 1 0 -0.185609 -2.977841 1.054620 8 6 0 -1.365037 -0.216403 -0.405894 9 6 0 -2.501147 -0.133478 -1.100369 10 1 0 -3.177966 0.708292 -1.032454 11 1 0 -2.833218 -0.888850 -1.798614 12 6 0 -0.866726 0.796140 0.554848 13 6 0 -1.485810 1.942316 0.850292 14 1 0 -1.096399 2.669563 1.547167 15 1 0 -2.421628 2.244601 0.402300 16 6 0 0.453719 0.405578 1.166569 17 1 0 0.825504 1.144570 1.897897 18 6 0 -0.427582 -1.414603 -0.527448 19 1 0 -0.773573 -2.193194 -1.234991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3533123 1.1280878 0.9741170 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0896108093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005344 0.001282 -0.004730 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322444328722E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000706997 -0.000372052 -0.000615760 2 8 0.000723162 0.000217273 0.000592541 3 8 -0.000054177 -0.000092775 -0.000410743 4 6 -0.001580404 0.001309578 0.000410140 5 1 0.000082368 0.000752906 0.000248441 6 6 -0.000475926 -0.000850623 -0.001196474 7 1 -0.001195626 -0.000725820 0.000881428 8 6 0.000059709 0.002161006 0.001357538 9 6 -0.000135663 -0.000482030 -0.000730824 10 1 -0.000026388 0.000141596 0.000061596 11 1 -0.000087008 -0.000025711 -0.000089291 12 6 0.000857893 -0.001424196 0.001407010 13 6 -0.000079630 0.000175001 -0.000014400 14 1 0.000023834 0.000048336 0.000059507 15 1 -0.000023087 -0.000108870 0.000047955 16 6 -0.000716145 -0.000436410 -0.000910541 17 1 -0.000005585 -0.000343878 -0.000270700 18 6 0.001732197 -0.000329255 -0.000822044 19 1 0.000193478 0.000385925 -0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161006 RMS 0.000726557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874291 RMS 0.000480215 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.67D-05 DEPred=-1.26D-04 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.18D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 0 Eigenvalues --- 0.00565 0.00899 0.01078 0.01446 0.01577 Eigenvalues --- 0.01673 0.01807 0.02132 0.02623 0.03247 Eigenvalues --- 0.03497 0.03839 0.04355 0.04881 0.05097 Eigenvalues --- 0.05148 0.06809 0.07322 0.07843 0.08340 Eigenvalues --- 0.09754 0.10307 0.10414 0.10952 0.11481 Eigenvalues --- 0.11660 0.12764 0.13759 0.14873 0.16175 Eigenvalues --- 0.17741 0.20000 0.23935 0.25836 0.26001 Eigenvalues --- 0.26873 0.27220 0.27551 0.28195 0.28380 Eigenvalues --- 0.28860 0.31075 0.33332 0.34658 0.38653 Eigenvalues --- 0.44377 0.49525 0.60228 0.66872 0.69551 Eigenvalues --- 0.85708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-5.25230272D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52708 0.44163 0.03129 Iteration 1 RMS(Cart)= 0.00830720 RMS(Int)= 0.00010948 Iteration 2 RMS(Cart)= 0.00010107 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21270 0.00070 0.00088 0.00003 0.00091 3.21362 R2 2.75215 -0.00004 -0.00117 0.00071 -0.00045 2.75169 R3 3.55028 0.00115 0.00651 -0.00637 0.00015 3.55042 R4 2.73416 0.00005 -0.00028 -0.00335 -0.00363 2.73053 R5 2.04810 -0.00029 -0.00018 -0.00078 -0.00096 2.04714 R6 2.53870 -0.00125 0.00158 -0.00292 -0.00133 2.53737 R7 2.81846 0.00136 -0.00081 0.00049 -0.00032 2.81814 R8 2.03957 -0.00002 -0.00035 0.00070 0.00035 2.03992 R9 2.85767 0.00187 -0.00010 0.00244 0.00235 2.86002 R10 2.52115 -0.00081 -0.00065 -0.00026 -0.00091 2.52025 R11 2.80074 0.00130 0.00266 -0.00116 0.00149 2.80223 R12 2.88410 -0.00002 -0.00172 0.00347 0.00173 2.88582 R13 2.04516 -0.00005 -0.00007 -0.00022 -0.00029 2.04488 R14 2.04266 -0.00006 0.00024 -0.00011 0.00014 2.04279 R15 2.52423 -0.00004 0.00006 -0.00079 -0.00074 2.52349 R16 2.84736 0.00184 0.00500 -0.00062 0.00440 2.85175 R17 2.04070 -0.00006 -0.00016 0.00030 0.00014 2.04084 R18 2.04215 0.00001 -0.00001 0.00010 0.00009 2.04224 R19 2.08656 0.00033 0.00150 -0.00241 -0.00091 2.08565 R20 2.09285 0.00043 0.00103 -0.00068 0.00036 2.09321 A1 1.94127 0.00017 0.00276 -0.00030 0.00247 1.94373 A2 1.69142 -0.00016 -0.00120 0.00118 -0.00005 1.69137 A3 1.86492 0.00043 -0.00028 0.00174 0.00146 1.86637 A4 2.03346 0.00020 0.00213 0.00054 0.00265 2.03611 A5 2.18983 -0.00065 -0.00237 -0.00767 -0.01003 2.17980 A6 2.06378 0.00081 0.00150 0.00901 0.01052 2.07430 A7 2.02957 -0.00016 0.00083 -0.00135 -0.00051 2.02906 A8 2.21188 -0.00161 -0.01339 -0.00249 -0.01588 2.19600 A9 2.00286 0.00053 0.00064 0.00212 0.00274 2.00560 A10 2.06681 0.00109 0.01344 0.00093 0.01436 2.08117 A11 2.19111 0.00018 -0.00180 0.00349 0.00172 2.19282 A12 2.12988 -0.00026 0.00160 -0.00279 -0.00116 2.12872 A13 1.96218 0.00008 0.00018 -0.00071 -0.00054 1.96164 A14 2.15105 0.00024 0.00069 0.00093 0.00162 2.15267 A15 2.15847 -0.00023 -0.00113 0.00010 -0.00102 2.15745 A16 1.97355 0.00000 0.00047 -0.00104 -0.00057 1.97298 A17 2.18190 0.00019 0.00081 -0.00103 -0.00022 2.18167 A18 1.96139 -0.00041 0.00017 0.00096 0.00113 1.96252 A19 2.13979 0.00023 -0.00097 0.00009 -0.00088 2.13891 A20 2.15731 -0.00002 -0.00002 0.00030 0.00029 2.15760 A21 2.15278 0.00013 0.00035 0.00016 0.00051 2.15329 A22 1.97296 -0.00011 -0.00033 -0.00046 -0.00080 1.97216 A23 1.82697 0.00040 0.00373 0.00106 0.00479 1.83177 A24 1.81053 -0.00009 -0.00541 0.00345 -0.00195 1.80857 A25 1.92514 -0.00008 0.00002 0.00255 0.00255 1.92769 A26 1.92802 -0.00030 -0.00148 -0.00290 -0.00439 1.92363 A27 1.98727 -0.00002 -0.00154 0.00328 0.00172 1.98899 A28 1.97197 0.00012 0.00430 -0.00670 -0.00240 1.96956 A29 1.85147 0.00018 0.00201 0.00731 0.00928 1.86075 A30 1.89185 0.00026 -0.00166 -0.00329 -0.00493 1.88692 A31 1.80387 -0.00001 -0.00005 0.00076 0.00071 1.80458 A32 1.90764 -0.00041 -0.00032 -0.00622 -0.00652 1.90112 A33 2.00330 0.00027 -0.00152 0.00065 -0.00088 2.00242 A34 1.99426 -0.00021 0.00156 0.00158 0.00315 1.99741 D1 -1.84988 -0.00041 0.00115 -0.01439 -0.01324 -1.86312 D2 0.08956 0.00003 0.00106 -0.01200 -0.01095 0.07861 D3 0.92336 -0.00018 -0.00385 0.00662 0.00277 0.92613 D4 -1.09874 0.00003 -0.00146 0.00800 0.00653 -1.09221 D5 3.06791 -0.00001 -0.00341 0.01260 0.00921 3.07712 D6 2.92516 0.00005 -0.00141 0.00723 0.00581 2.93097 D7 0.90306 0.00027 0.00099 0.00860 0.00957 0.91264 D8 -1.21347 0.00022 -0.00097 0.01321 0.01225 -1.20122 D9 -1.07079 0.00056 0.00117 0.01466 0.01586 -1.05493 D10 0.97615 0.00030 0.00102 0.00961 0.01064 0.98680 D11 3.09853 0.00017 0.00201 0.01026 0.01229 3.11081 D12 -0.01949 0.00030 0.02386 0.00132 0.02528 0.00579 D13 -3.09829 0.00000 0.00320 -0.00956 -0.00633 -3.10461 D14 3.12291 0.00019 0.01675 0.01466 0.03146 -3.12881 D15 0.04412 -0.00011 -0.00392 0.00378 -0.00015 0.04397 D16 2.07845 0.00029 -0.00049 0.01045 0.01002 2.08847 D17 -2.26594 0.00026 -0.00547 0.01372 0.00830 -2.25764 D18 -0.02529 0.00014 -0.00213 0.00476 0.00267 -0.02263 D19 -1.06389 0.00039 0.00612 -0.00189 0.00423 -1.05967 D20 0.87490 0.00036 0.00113 0.00137 0.00251 0.87741 D21 3.11555 0.00024 0.00448 -0.00759 -0.00313 3.11242 D22 1.11301 -0.00027 0.00003 -0.00875 -0.00876 1.10426 D23 -0.92335 -0.00047 0.00105 -0.00573 -0.00467 -0.92802 D24 3.09297 -0.00003 0.00044 -0.00290 -0.00249 3.09048 D25 -1.97136 -0.00044 -0.01851 -0.01853 -0.03699 -2.00835 D26 2.27547 -0.00064 -0.01748 -0.01550 -0.03291 2.24256 D27 0.00859 -0.00020 -0.01809 -0.01268 -0.03072 -0.02213 D28 0.01147 -0.00019 -0.00855 0.00052 -0.00803 0.00344 D29 3.13535 -0.00010 -0.00556 0.00025 -0.00531 3.13004 D30 -3.13706 0.00003 0.00114 -0.00130 -0.00016 -3.13722 D31 -0.01318 0.00012 0.00413 -0.00158 0.00256 -0.01063 D32 -0.01005 0.00004 0.00533 -0.00023 0.00512 -0.00493 D33 -3.13553 -0.00004 0.00439 -0.00185 0.00257 -3.13295 D34 3.13791 -0.00015 -0.00354 0.00145 -0.00210 3.13581 D35 0.01243 -0.00023 -0.00448 -0.00017 -0.00464 0.00779 D36 2.00216 -0.00016 -0.00714 0.00074 -0.00638 1.99579 D37 -2.27043 -0.00002 -0.00583 0.00431 -0.00151 -2.27193 D38 0.00135 -0.00019 -0.00690 0.00102 -0.00585 -0.00450 D39 -1.14554 0.00003 0.00140 -0.00085 0.00055 -1.14499 D40 0.86506 0.00017 0.00270 0.00272 0.00542 0.87048 D41 3.13684 0.00000 0.00164 -0.00057 0.00107 3.13791 D42 -3.12988 -0.00006 -0.00172 0.00215 0.00043 -3.12945 D43 -0.00713 -0.00003 -0.00152 0.00195 0.00043 -0.00670 D44 -0.00597 0.00001 -0.00069 0.00393 0.00324 -0.00273 D45 3.11678 0.00005 -0.00049 0.00373 0.00324 3.12002 D46 1.07494 0.00007 0.00430 -0.00185 0.00245 1.07739 D47 -0.87449 -0.00022 0.00332 -0.00359 -0.00026 -0.87475 D48 -3.12343 -0.00002 0.00314 -0.00010 0.00305 -3.12038 D49 -2.05099 0.00000 0.00337 -0.00341 -0.00003 -2.05102 D50 2.28277 -0.00029 0.00240 -0.00515 -0.00274 2.28003 D51 0.03382 -0.00009 0.00222 -0.00166 0.00057 0.03439 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.051217 0.001800 NO RMS Displacement 0.008294 0.001200 NO Predicted change in Energy=-9.141360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.224022 -1.379928 -0.468833 2 8 0 -1.843720 0.233704 -0.090004 3 8 0 -1.069481 -2.250938 -0.299415 4 6 0 -4.364773 -0.587578 0.941514 5 1 0 -5.412868 -0.836505 0.827163 6 6 0 -3.879096 0.659311 1.052347 7 1 0 -4.462700 1.567416 1.047279 8 6 0 -1.894790 -0.157565 2.284065 9 6 0 -1.060234 0.273697 3.230728 10 1 0 -0.705291 -0.350705 4.040098 11 1 0 -0.658104 1.276619 3.262377 12 6 0 -2.461652 -1.524534 2.189268 13 6 0 -2.207806 -2.519873 3.042550 14 1 0 -2.624989 -3.511318 2.945988 15 1 0 -1.548811 -2.420117 3.893258 16 6 0 -3.364150 -1.692213 0.991472 17 1 0 -3.806717 -2.701167 0.926266 18 6 0 -2.371643 0.749796 1.152084 19 1 0 -1.970997 1.781701 1.192116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700573 0.000000 3 O 1.456134 2.610890 0.000000 4 C 2.683228 2.845038 3.894306 0.000000 5 H 3.484774 3.837364 4.704764 1.083302 0.000000 6 C 3.035087 2.372522 4.265061 1.342720 2.154212 7 H 3.999639 3.151389 5.282740 2.159809 2.594245 8 C 3.030019 2.406638 3.426034 2.843971 3.867867 9 C 4.216115 3.412142 4.340020 4.111237 5.094614 10 H 4.867885 4.323807 4.751304 4.800952 5.720160 11 H 4.840586 3.705647 5.029836 4.754054 5.744853 12 C 2.672617 2.944202 2.942676 2.461025 3.322407 13 C 3.691823 4.186603 3.540740 3.577796 4.244301 14 H 4.045319 4.883935 3.813240 3.948800 4.406395 15 H 4.534947 4.795427 4.223373 4.472207 5.180705 16 C 1.878804 2.681502 2.691480 1.491295 2.226315 17 H 2.489356 3.674184 3.032731 2.186074 2.463028 18 C 2.680465 1.444935 3.578670 2.409456 3.445428 19 H 3.580318 2.014033 4.393128 3.377343 4.339893 6 7 8 9 10 6 C 0.000000 7 H 1.079478 0.000000 8 C 2.474245 3.331570 0.000000 9 C 3.583298 4.244753 1.333657 0.000000 10 H 4.474353 5.172453 2.129757 1.082101 0.000000 11 H 3.954756 4.412048 2.131518 1.081001 1.804234 12 C 2.840936 3.855967 1.482877 2.506441 2.808603 13 C 4.106256 5.076572 2.500756 3.025949 2.820982 14 H 4.748980 5.725016 3.495568 4.105590 3.856396 15 H 4.794151 5.700067 2.797918 2.816787 2.239544 16 C 2.408015 3.440219 2.486958 3.766576 4.261842 17 H 3.363621 4.320388 3.459623 4.658704 4.983921 18 C 1.513457 2.247667 1.527113 2.503442 3.511190 19 H 2.218139 2.505091 2.226861 2.694346 3.776264 11 12 13 14 15 11 H 0.000000 12 C 3.500115 0.000000 13 C 4.106489 1.335376 0.000000 14 H 5.185853 2.132279 1.079967 0.000000 15 H 3.854507 2.130477 1.080707 1.801721 0.000000 16 C 4.614504 1.509083 2.495812 2.770494 3.499380 17 H 5.585155 2.188341 2.658579 2.476308 3.739007 18 C 2.768951 2.501286 3.780402 4.630267 4.270765 19 H 2.502953 3.488015 4.688681 5.614252 5.012952 16 17 18 19 16 C 0.000000 17 H 1.103678 0.000000 18 C 2.640885 3.744273 0.000000 19 H 3.748228 4.851458 1.107677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621596 0.278856 -0.304831 2 8 0 0.797337 -0.967456 -1.116776 3 8 0 1.519015 1.540048 -1.025385 4 6 0 0.369235 -0.997526 1.695708 5 1 0 0.687839 -1.193687 2.712348 6 6 0 -0.120293 -1.920719 0.852515 7 1 0 -0.264029 -2.967080 1.075542 8 6 0 -1.369205 -0.196091 -0.407551 9 6 0 -2.500995 -0.093618 -1.105541 10 1 0 -3.167193 0.756326 -1.036841 11 1 0 -2.841299 -0.842364 -1.807065 12 6 0 -0.853305 0.807768 0.554238 13 6 0 -1.453523 1.963072 0.851291 14 1 0 -1.051884 2.683735 1.548185 15 1 0 -2.385040 2.281019 0.405069 16 6 0 0.461628 0.394447 1.168606 17 1 0 0.841221 1.127031 1.901639 18 6 0 -0.448822 -1.408199 -0.533105 19 1 0 -0.804283 -2.182217 -1.241265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532643 1.1260145 0.9736279 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0155514732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001160 0.001097 0.008467 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323316664890E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009881 -0.000309954 -0.000586756 2 8 0.000288654 0.000363489 -0.000226713 3 8 -0.000035453 0.000021287 -0.000178729 4 6 -0.001069636 0.000583746 0.000085198 5 1 0.000051225 -0.000395824 0.000091000 6 6 -0.000136215 -0.000079246 -0.000062777 7 1 0.000248179 0.000156556 -0.000016533 8 6 -0.000025230 0.001641679 0.000630731 9 6 -0.000078925 -0.000282749 -0.000202400 10 1 0.000031985 0.000020521 0.000000179 11 1 -0.000077530 0.000002502 -0.000034429 12 6 0.000230417 -0.000733634 0.000803851 13 6 0.000010816 -0.000100024 0.000186153 14 1 0.000002286 0.000061440 0.000046051 15 1 0.000018678 -0.000076762 0.000005425 16 6 0.000116794 -0.000082414 -0.000015017 17 1 -0.000109013 -0.000416861 -0.000526759 18 6 0.000360368 -0.000549912 -0.000066160 19 1 0.000182480 0.000176160 0.000067683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641679 RMS 0.000375312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072276 RMS 0.000238836 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -8.72D-05 DEPred=-9.14D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 1.6971D+00 2.6649D-01 Trust test= 9.54D-01 RLast= 8.88D-02 DXMaxT set to 1.01D+00 ITU= 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 1 ITU= 0 Eigenvalues --- 0.00656 0.00901 0.01203 0.01380 0.01564 Eigenvalues --- 0.01688 0.01866 0.02298 0.02613 0.03195 Eigenvalues --- 0.03525 0.03832 0.04699 0.05020 0.05106 Eigenvalues --- 0.05422 0.06769 0.07404 0.07839 0.08340 Eigenvalues --- 0.09754 0.10163 0.10432 0.10783 0.11596 Eigenvalues --- 0.11668 0.12853 0.13797 0.15047 0.16374 Eigenvalues --- 0.17740 0.20935 0.24904 0.25895 0.26493 Eigenvalues --- 0.26975 0.27227 0.27549 0.28210 0.28416 Eigenvalues --- 0.28805 0.31161 0.34301 0.34737 0.38772 Eigenvalues --- 0.45051 0.49349 0.57782 0.67244 0.69837 Eigenvalues --- 0.88240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.13086647D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88026 0.04995 0.02997 0.03982 Iteration 1 RMS(Cart)= 0.00519034 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21362 0.00043 0.00008 0.00161 0.00169 3.21531 R2 2.75169 -0.00006 -0.00023 0.00004 -0.00019 2.75151 R3 3.55042 0.00058 0.00116 0.00061 0.00176 3.55218 R4 2.73053 0.00037 0.00050 -0.00150 -0.00100 2.72953 R5 2.04714 0.00003 0.00011 -0.00052 -0.00042 2.04673 R6 2.53737 0.00031 0.00020 -0.00050 -0.00030 2.53708 R7 2.81814 0.00067 -0.00021 0.00187 0.00166 2.81980 R8 2.03992 0.00000 -0.00011 0.00002 -0.00009 2.03983 R9 2.86002 0.00031 0.00026 0.00105 0.00131 2.86133 R10 2.52025 -0.00033 -0.00006 -0.00068 -0.00074 2.51950 R11 2.80223 0.00090 0.00017 0.00142 0.00160 2.80383 R12 2.88582 -0.00007 -0.00035 -0.00008 -0.00043 2.88539 R13 2.04488 0.00000 0.00000 -0.00015 -0.00014 2.04473 R14 2.04279 -0.00003 0.00002 0.00008 0.00010 2.04289 R15 2.52349 0.00024 0.00008 -0.00051 -0.00043 2.52306 R16 2.85175 0.00107 0.00023 0.00148 0.00172 2.85347 R17 2.04084 -0.00006 -0.00006 -0.00006 -0.00011 2.04073 R18 2.04224 0.00001 -0.00002 0.00000 -0.00002 2.04222 R19 2.08565 0.00046 0.00046 0.00039 0.00085 2.08650 R20 2.09321 0.00023 0.00010 0.00075 0.00085 2.09405 A1 1.94373 -0.00005 0.00053 -0.00155 -0.00102 1.94272 A2 1.69137 -0.00005 -0.00018 -0.00013 -0.00031 1.69106 A3 1.86637 0.00017 0.00013 0.00091 0.00105 1.86742 A4 2.03611 0.00003 -0.00013 -0.00025 -0.00037 2.03574 A5 2.17980 0.00053 0.00067 0.00549 0.00616 2.18597 A6 2.07430 -0.00028 -0.00067 -0.00420 -0.00486 2.06944 A7 2.02906 -0.00025 0.00000 -0.00132 -0.00133 2.02773 A8 2.19600 0.00019 0.00041 0.00158 0.00200 2.19800 A9 2.00560 0.00021 -0.00010 0.00089 0.00079 2.00640 A10 2.08117 -0.00040 -0.00038 -0.00238 -0.00275 2.07842 A11 2.19282 -0.00008 -0.00085 0.00126 0.00042 2.19324 A12 2.12872 0.00005 0.00041 -0.00047 -0.00005 2.12867 A13 1.96164 0.00004 0.00043 -0.00079 -0.00036 1.96128 A14 2.15267 0.00009 -0.00004 0.00113 0.00109 2.15376 A15 2.15745 -0.00012 -0.00013 -0.00080 -0.00093 2.15652 A16 1.97298 0.00002 0.00018 -0.00032 -0.00014 1.97284 A17 2.18167 0.00009 0.00045 -0.00007 0.00038 2.18206 A18 1.96252 -0.00028 -0.00051 -0.00013 -0.00064 1.96188 A19 2.13891 0.00018 0.00005 0.00020 0.00026 2.13917 A20 2.15760 -0.00002 -0.00007 -0.00002 -0.00008 2.15752 A21 2.15329 0.00008 0.00006 0.00061 0.00067 2.15396 A22 1.97216 -0.00006 0.00001 -0.00060 -0.00059 1.97158 A23 1.83177 -0.00007 0.00020 0.00083 0.00104 1.83280 A24 1.80857 0.00033 -0.00063 0.00185 0.00122 1.80980 A25 1.92769 -0.00023 -0.00043 -0.00289 -0.00332 1.92437 A26 1.92363 -0.00013 0.00066 -0.00158 -0.00093 1.92270 A27 1.98899 -0.00003 -0.00112 0.00152 0.00041 1.98940 A28 1.96956 0.00014 0.00127 0.00027 0.00155 1.97111 A29 1.86075 -0.00015 -0.00081 0.00232 0.00152 1.86227 A30 1.88692 0.00046 0.00065 0.00221 0.00286 1.88978 A31 1.80458 -0.00006 0.00037 -0.00079 -0.00041 1.80416 A32 1.90112 -0.00004 0.00018 -0.00227 -0.00210 1.89901 A33 2.00242 0.00005 -0.00028 0.00016 -0.00012 2.00230 A34 1.99741 -0.00022 -0.00011 -0.00101 -0.00111 1.99630 D1 -1.86312 -0.00020 0.00164 -0.00710 -0.00546 -1.86858 D2 0.07861 -0.00005 0.00186 -0.00659 -0.00473 0.07388 D3 0.92613 0.00016 -0.00098 0.00377 0.00279 0.92892 D4 -1.09221 0.00020 -0.00152 0.00443 0.00291 -1.08930 D5 3.07712 -0.00004 -0.00244 0.00450 0.00206 3.07918 D6 2.93097 0.00014 -0.00043 0.00230 0.00186 2.93283 D7 0.91264 0.00017 -0.00098 0.00296 0.00198 0.91461 D8 -1.20122 -0.00007 -0.00190 0.00302 0.00112 -1.20009 D9 -1.05493 -0.00001 -0.00185 0.00562 0.00378 -1.05115 D10 0.98680 0.00009 -0.00174 0.00529 0.00355 0.99035 D11 3.11081 0.00003 -0.00134 0.00476 0.00342 3.11423 D12 0.00579 -0.00002 -0.00022 -0.00703 -0.00725 -0.00146 D13 -3.10461 0.00001 0.00141 -0.01036 -0.00898 -3.11359 D14 -3.12881 -0.00013 -0.00191 -0.00132 -0.00319 -3.13200 D15 0.04397 -0.00010 -0.00028 -0.00464 -0.00492 0.03905 D16 2.08847 -0.00015 -0.00131 0.00816 0.00685 2.09532 D17 -2.25764 0.00013 -0.00165 0.01003 0.00837 -2.24927 D18 -0.02263 0.00019 -0.00027 0.01029 0.01002 -0.01261 D19 -1.05967 -0.00005 0.00026 0.00285 0.00312 -1.05655 D20 0.87741 0.00024 -0.00007 0.00471 0.00464 0.88205 D21 3.11242 0.00030 0.00130 0.00498 0.00629 3.11871 D22 1.10426 0.00014 0.00091 0.00202 0.00293 1.10719 D23 -0.92802 -0.00030 0.00049 -0.00065 -0.00016 -0.92818 D24 3.09048 0.00000 0.00071 0.00262 0.00332 3.09380 D25 -2.00835 0.00016 0.00237 -0.00114 0.00125 -2.00711 D26 2.24256 -0.00028 0.00195 -0.00381 -0.00185 2.24071 D27 -0.02213 0.00002 0.00217 -0.00054 0.00164 -0.02049 D28 0.00344 -0.00007 -0.00032 -0.00040 -0.00071 0.00273 D29 3.13004 -0.00005 -0.00012 0.00073 0.00062 3.13065 D30 -3.13722 0.00011 -0.00032 0.00106 0.00074 -3.13648 D31 -0.01063 0.00013 -0.00012 0.00219 0.00207 -0.00856 D32 -0.00493 0.00003 -0.00075 -0.00466 -0.00540 -0.01033 D33 -3.13295 0.00006 -0.00076 -0.00484 -0.00560 -3.13856 D34 3.13581 -0.00013 -0.00074 -0.00599 -0.00673 3.12908 D35 0.00779 -0.00011 -0.00076 -0.00618 -0.00694 0.00085 D36 1.99579 0.00004 0.00070 0.00202 0.00272 1.99850 D37 -2.27193 0.00009 0.00018 0.00475 0.00493 -2.26700 D38 -0.00450 -0.00006 -0.00013 0.00213 0.00200 -0.00249 D39 -1.14499 0.00020 0.00069 0.00330 0.00399 -1.14100 D40 0.87048 0.00025 0.00018 0.00603 0.00620 0.87668 D41 3.13791 0.00010 -0.00013 0.00341 0.00328 3.14119 D42 -3.12945 -0.00002 -0.00048 -0.00100 -0.00148 -3.13093 D43 -0.00670 -0.00001 -0.00042 -0.00134 -0.00176 -0.00845 D44 -0.00273 -0.00005 -0.00046 -0.00080 -0.00126 -0.00399 D45 3.12002 -0.00004 -0.00040 -0.00114 -0.00154 3.11848 D46 1.07739 -0.00012 0.00086 0.00248 0.00334 1.08073 D47 -0.87475 -0.00015 0.00068 0.00126 0.00194 -0.87281 D48 -3.12038 -0.00012 0.00060 0.00030 0.00091 -3.11947 D49 -2.05102 -0.00009 0.00084 0.00230 0.00314 -2.04788 D50 2.28003 -0.00012 0.00066 0.00108 0.00174 2.28177 D51 0.03439 -0.00009 0.00058 0.00012 0.00071 0.03510 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.022342 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-1.517319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.226759 -1.381350 -0.471799 2 8 0 -1.839856 0.231185 -0.090970 3 8 0 -1.073829 -2.255213 -0.307007 4 6 0 -4.365508 -0.585645 0.944403 5 1 0 -5.413247 -0.839012 0.838986 6 6 0 -3.876560 0.660180 1.050832 7 1 0 -4.456062 1.570844 1.044579 8 6 0 -1.895882 -0.156613 2.285463 9 6 0 -1.065808 0.276750 3.234550 10 1 0 -0.712897 -0.345152 4.046627 11 1 0 -0.666225 1.280748 3.266149 12 6 0 -2.460957 -1.525149 2.189369 13 6 0 -2.204931 -2.521368 3.040614 14 1 0 -2.621881 -3.512791 2.943487 15 1 0 -1.544159 -2.423236 3.890117 16 6 0 -3.365080 -1.691769 0.991507 17 1 0 -3.808151 -2.700833 0.923882 18 6 0 -2.368222 0.748254 1.149909 19 1 0 -1.965831 1.779974 1.189623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701468 0.000000 3 O 1.456036 2.610679 0.000000 4 C 2.685707 2.849233 3.897260 0.000000 5 H 3.487979 3.844382 4.706323 1.083082 0.000000 6 C 3.034483 2.374008 4.265975 1.342563 2.157282 7 H 3.998080 3.150983 5.282518 2.160713 2.601131 8 C 3.035119 2.408518 3.435228 2.842808 3.863913 9 C 4.223047 3.414720 4.353565 4.108104 5.087621 10 H 4.876644 4.326883 4.767886 4.798249 5.711931 11 H 4.847090 3.707997 5.043472 4.749591 5.737484 12 C 2.675321 2.944558 2.947713 2.461691 3.318183 13 C 3.692853 4.185290 3.543557 3.578997 4.239196 14 H 4.045163 4.882300 3.813618 3.950286 4.401107 15 H 4.536273 4.794001 4.226735 4.473698 5.175810 16 C 1.879734 2.682503 2.693221 1.492174 2.223836 17 H 2.487923 3.674349 3.031531 2.187484 2.459658 18 C 2.680515 1.444407 3.580345 2.410533 3.447937 19 H 3.580834 2.013587 4.395259 3.378569 4.343583 6 7 8 9 10 6 C 0.000000 7 H 1.079431 0.000000 8 C 2.472761 3.328426 0.000000 9 C 3.579940 4.238452 1.333265 0.000000 10 H 4.471493 5.166684 2.129954 1.082026 0.000000 11 H 3.949555 4.402543 2.130683 1.081053 1.804128 12 C 2.841806 3.856963 1.483723 2.507127 2.810252 13 C 4.108019 5.079168 2.501566 3.027323 2.823853 14 H 4.750794 5.728300 3.496284 4.106910 3.859414 15 H 4.796778 5.703414 2.799322 2.819311 2.243640 16 C 2.407653 3.440596 2.487884 3.767355 4.263943 17 H 3.364105 4.322220 3.461752 4.661076 4.988123 18 C 1.514152 2.246514 1.526883 2.502864 3.510928 19 H 2.219028 2.503203 2.226236 2.692851 3.774716 11 12 13 14 15 11 H 0.000000 12 C 3.500511 0.000000 13 C 4.107867 1.335148 0.000000 14 H 5.187169 2.131974 1.079907 0.000000 15 H 3.857408 2.130638 1.080697 1.801311 0.000000 16 C 4.614506 1.509991 2.496601 2.771045 3.500391 17 H 5.586671 2.190576 2.661405 2.478976 3.741827 18 C 2.767456 2.501487 3.780458 4.630094 4.271553 19 H 2.500032 3.488334 4.688804 5.614250 5.013725 16 17 18 19 16 C 0.000000 17 H 1.104126 0.000000 18 C 2.640555 3.744420 0.000000 19 H 3.748352 4.852050 1.108125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.626131 0.266534 -0.301966 2 8 0 0.791818 -0.972732 -1.116298 3 8 0 1.538191 1.527314 -1.024974 4 6 0 0.356362 -0.996554 1.699362 5 1 0 0.665128 -1.185958 2.720075 6 6 0 -0.134450 -1.917578 0.854795 7 1 0 -0.285556 -2.963259 1.075908 8 6 0 -1.372703 -0.189250 -0.407805 9 6 0 -2.505299 -0.084384 -1.103380 10 1 0 -3.168784 0.767712 -1.036312 11 1 0 -2.849790 -0.834866 -1.801076 12 6 0 -0.849656 0.815832 0.550143 13 6 0 -1.440504 1.977272 0.840962 14 1 0 -1.034246 2.697253 1.535787 15 1 0 -2.368058 2.302066 0.391455 16 6 0 0.461827 0.393912 1.168262 17 1 0 0.847990 1.125555 1.899474 18 6 0 -0.456930 -1.404608 -0.532838 19 1 0 -0.816741 -2.177557 -1.240671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544224 1.1239825 0.9717631 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9328774875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001241 0.000792 0.003484 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323501193348E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000244607 0.000010641 -0.000069712 2 8 0.000181001 0.000100028 -0.000143523 3 8 -0.000064172 -0.000010478 -0.000107101 4 6 -0.000336888 -0.000127671 0.000178486 5 1 -0.000063859 0.000124930 -0.000129868 6 6 -0.000059882 0.000061041 -0.000094403 7 1 0.000054360 0.000057867 0.000025873 8 6 -0.000157150 0.000645042 0.000028088 9 6 0.000104922 -0.000079079 0.000140146 10 1 -0.000002217 -0.000020618 0.000000033 11 1 0.000002832 0.000004277 -0.000003425 12 6 -0.000016525 -0.000204177 0.000152739 13 6 0.000042979 -0.000198640 0.000247570 14 1 -0.000000829 0.000003021 0.000011368 15 1 -0.000000477 -0.000009799 0.000015041 16 6 0.000553940 0.000023729 0.000138679 17 1 -0.000026815 -0.000124921 -0.000267699 18 6 -0.000033576 -0.000300634 -0.000124631 19 1 0.000066965 0.000045441 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645042 RMS 0.000164412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350481 RMS 0.000107967 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.85D-05 DEPred=-1.52D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.6971D+00 9.6581D-02 Trust test= 1.22D+00 RLast= 3.22D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 0 ITU= 1 0 Eigenvalues --- 0.00648 0.00888 0.01043 0.01334 0.01624 Eigenvalues --- 0.01714 0.01855 0.02303 0.02773 0.03019 Eigenvalues --- 0.03613 0.03901 0.04696 0.05068 0.05306 Eigenvalues --- 0.05921 0.06685 0.07547 0.07847 0.08360 Eigenvalues --- 0.08787 0.09993 0.10455 0.10925 0.11430 Eigenvalues --- 0.11670 0.12881 0.13690 0.14820 0.16498 Eigenvalues --- 0.17854 0.20887 0.24592 0.26128 0.26582 Eigenvalues --- 0.26974 0.27226 0.27549 0.28211 0.28412 Eigenvalues --- 0.29070 0.31160 0.34408 0.34807 0.38700 Eigenvalues --- 0.44407 0.49191 0.56610 0.67212 0.70048 Eigenvalues --- 0.86284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.46879191D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27859 -0.17770 -0.05475 -0.06377 0.01764 Iteration 1 RMS(Cart)= 0.00425340 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21531 0.00008 0.00052 0.00087 0.00139 3.21670 R2 2.75151 -0.00006 -0.00005 -0.00023 -0.00028 2.75123 R3 3.55218 0.00002 -0.00001 0.00002 0.00002 3.55220 R4 2.72953 0.00014 -0.00055 -0.00059 -0.00115 2.72839 R5 2.04673 0.00005 -0.00018 -0.00055 -0.00073 2.04600 R6 2.53708 0.00008 -0.00049 0.00073 0.00024 2.53732 R7 2.81980 0.00032 0.00044 0.00065 0.00108 2.82088 R8 2.03983 0.00002 0.00004 -0.00001 0.00003 2.03986 R9 2.86133 0.00002 0.00094 -0.00046 0.00048 2.86181 R10 2.51950 0.00013 -0.00028 0.00043 0.00015 2.51966 R11 2.80383 0.00035 0.00031 0.00111 0.00141 2.80524 R12 2.88539 0.00006 0.00029 -0.00054 -0.00025 2.88514 R13 2.04473 0.00001 -0.00007 0.00006 -0.00002 2.04471 R14 2.04289 0.00000 0.00002 -0.00004 -0.00002 2.04287 R15 2.52306 0.00034 -0.00021 0.00037 0.00016 2.52322 R16 2.85347 0.00029 0.00045 -0.00100 -0.00056 2.85291 R17 2.04073 0.00000 -0.00001 -0.00002 -0.00004 2.04069 R18 2.04222 0.00001 0.00000 -0.00002 -0.00002 2.04220 R19 2.08650 0.00014 0.00007 0.00121 0.00128 2.08778 R20 2.09405 0.00007 0.00016 0.00059 0.00075 2.09480 A1 1.94272 -0.00001 -0.00006 -0.00043 -0.00049 1.94223 A2 1.69106 0.00005 0.00002 -0.00060 -0.00059 1.69047 A3 1.86742 0.00002 0.00067 0.00020 0.00088 1.86830 A4 2.03574 -0.00006 -0.00011 -0.00067 -0.00081 2.03493 A5 2.18597 -0.00010 0.00083 -0.00323 -0.00240 2.18357 A6 2.06944 0.00018 -0.00022 0.00437 0.00414 2.07358 A7 2.02773 -0.00008 -0.00061 -0.00112 -0.00173 2.02599 A8 2.19800 0.00006 0.00055 0.00095 0.00149 2.19949 A9 2.00640 0.00004 0.00052 -0.00069 -0.00019 2.00621 A10 2.07842 -0.00010 -0.00101 -0.00020 -0.00122 2.07720 A11 2.19324 -0.00021 0.00024 -0.00145 -0.00121 2.19203 A12 2.12867 0.00018 -0.00026 0.00182 0.00156 2.13022 A13 1.96128 0.00003 0.00003 -0.00038 -0.00036 1.96092 A14 2.15376 -0.00002 0.00043 -0.00037 0.00006 2.15382 A15 2.15652 0.00001 -0.00030 0.00021 -0.00010 2.15642 A16 1.97284 0.00001 -0.00012 0.00016 0.00004 1.97288 A17 2.18206 0.00003 0.00019 0.00041 0.00060 2.18266 A18 1.96188 -0.00017 -0.00031 -0.00129 -0.00161 1.96027 A19 2.13917 0.00014 0.00013 0.00088 0.00101 2.14018 A20 2.15752 0.00000 -0.00001 -0.00011 -0.00012 2.15740 A21 2.15396 0.00001 0.00024 0.00012 0.00036 2.15432 A22 1.97158 -0.00001 -0.00023 -0.00001 -0.00024 1.97133 A23 1.83280 -0.00015 0.00054 -0.00221 -0.00169 1.83111 A24 1.80980 0.00027 0.00063 0.00399 0.00463 1.81442 A25 1.92437 -0.00013 -0.00074 -0.00365 -0.00439 1.91998 A26 1.92270 -0.00001 -0.00035 0.00134 0.00099 1.92369 A27 1.98940 -0.00002 0.00003 0.00025 0.00028 1.98968 A28 1.97111 0.00005 -0.00003 0.00034 0.00032 1.97143 A29 1.86227 -0.00008 0.00117 0.00061 0.00177 1.86404 A30 1.88978 0.00023 0.00064 0.00143 0.00207 1.89185 A31 1.80416 -0.00004 0.00024 -0.00173 -0.00149 1.80267 A32 1.89901 -0.00001 -0.00154 0.00072 -0.00082 1.89819 A33 2.00230 0.00001 -0.00007 0.00049 0.00041 2.00271 A34 1.99630 -0.00008 -0.00013 -0.00140 -0.00153 1.99477 D1 -1.86858 -0.00014 -0.00304 -0.00644 -0.00947 -1.87805 D2 0.07388 -0.00010 -0.00230 -0.00661 -0.00891 0.06497 D3 0.92892 0.00014 0.00139 0.00614 0.00753 0.93645 D4 -1.08930 0.00010 0.00130 0.00389 0.00519 -1.08411 D5 3.07918 -0.00005 0.00134 0.00303 0.00438 3.08356 D6 2.93283 0.00015 0.00152 0.00550 0.00701 2.93985 D7 0.91461 0.00011 0.00143 0.00324 0.00467 0.91929 D8 -1.20009 -0.00004 0.00147 0.00238 0.00386 -1.19623 D9 -1.05115 -0.00003 0.00246 0.00335 0.00581 -1.04534 D10 0.99035 0.00003 0.00160 0.00523 0.00683 0.99718 D11 3.11423 0.00003 0.00190 0.00337 0.00526 3.11949 D12 -0.00146 0.00007 -0.00222 0.00428 0.00205 0.00059 D13 -3.11359 0.00009 -0.00335 0.00192 -0.00141 -3.11500 D14 -3.13200 -0.00002 0.00029 0.00091 0.00119 -3.13082 D15 0.03905 -0.00001 -0.00084 -0.00144 -0.00228 0.03678 D16 2.09532 -0.00019 0.00294 -0.00516 -0.00222 2.09310 D17 -2.24927 0.00004 0.00379 -0.00111 0.00268 -2.24659 D18 -0.01261 0.00008 0.00348 0.00071 0.00419 -0.00842 D19 -1.05655 -0.00010 0.00062 -0.00208 -0.00145 -1.05801 D20 0.88205 0.00013 0.00147 0.00198 0.00345 0.88549 D21 3.11871 0.00017 0.00116 0.00379 0.00495 3.12366 D22 1.10719 0.00010 -0.00015 0.00229 0.00213 1.10932 D23 -0.92818 -0.00012 -0.00075 -0.00007 -0.00082 -0.92900 D24 3.09380 0.00000 0.00083 0.00082 0.00166 3.09546 D25 -2.00711 0.00011 -0.00118 0.00008 -0.00112 -2.00822 D26 2.24071 -0.00011 -0.00178 -0.00228 -0.00407 2.23664 D27 -0.02049 0.00001 -0.00019 -0.00139 -0.00159 -0.02208 D28 0.00273 -0.00004 -0.00019 -0.00004 -0.00023 0.00250 D29 3.13065 -0.00004 0.00022 -0.00017 0.00005 3.13071 D30 -3.13648 0.00004 -0.00022 0.00155 0.00133 -3.13515 D31 -0.00856 0.00004 0.00018 0.00143 0.00161 -0.00695 D32 -0.01033 0.00003 -0.00205 -0.00070 -0.00275 -0.01307 D33 -3.13856 0.00004 -0.00238 -0.00050 -0.00288 -3.14144 D34 3.12908 -0.00004 -0.00202 -0.00216 -0.00417 3.12491 D35 0.00085 -0.00003 -0.00235 -0.00196 -0.00431 -0.00346 D36 1.99850 0.00004 0.00139 -0.00099 0.00040 1.99890 D37 -2.26700 0.00006 0.00230 0.00087 0.00317 -2.26384 D38 -0.00249 -0.00001 0.00075 0.00102 0.00177 -0.00072 D39 -1.14100 0.00011 0.00136 0.00041 0.00177 -1.13923 D40 0.87668 0.00013 0.00227 0.00228 0.00454 0.88122 D41 3.14119 0.00006 0.00072 0.00242 0.00314 -3.13885 D42 -3.13093 0.00000 -0.00030 -0.00019 -0.00049 -3.13142 D43 -0.00845 0.00001 -0.00038 -0.00009 -0.00047 -0.00893 D44 -0.00399 -0.00002 0.00006 -0.00042 -0.00036 -0.00435 D45 3.11848 0.00000 -0.00002 -0.00033 -0.00034 3.11814 D46 1.08073 -0.00011 0.00107 0.00014 0.00120 1.08193 D47 -0.87281 -0.00006 0.00028 0.00014 0.00043 -0.87238 D48 -3.11947 -0.00006 0.00055 -0.00159 -0.00104 -3.12051 D49 -2.04788 -0.00009 0.00074 0.00033 0.00107 -2.04680 D50 2.28177 -0.00004 -0.00004 0.00034 0.00030 2.28207 D51 0.03510 -0.00005 0.00023 -0.00140 -0.00116 0.03394 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.023971 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-7.809294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.231472 -1.381287 -0.475402 2 8 0 -1.836570 0.229263 -0.091107 3 8 0 -1.080503 -2.259141 -0.319692 4 6 0 -4.365464 -0.585735 0.945640 5 1 0 -5.413776 -0.835801 0.842014 6 6 0 -3.875293 0.659997 1.049114 7 1 0 -4.452845 1.571922 1.043705 8 6 0 -1.896825 -0.155387 2.286954 9 6 0 -1.069596 0.278746 3.238286 10 1 0 -0.718416 -0.342725 4.051430 11 1 0 -0.671081 1.283125 3.270865 12 6 0 -2.459836 -1.525581 2.190823 13 6 0 -2.202354 -2.521979 3.041552 14 1 0 -2.618333 -3.513752 2.944043 15 1 0 -1.541411 -2.423897 3.890911 16 6 0 -3.363519 -1.691254 0.992871 17 1 0 -3.805345 -2.701442 0.922869 18 6 0 -2.366618 0.746600 1.148235 19 1 0 -1.962588 1.778134 1.187210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702204 0.000000 3 O 1.455886 2.610755 0.000000 4 C 2.684434 2.852081 3.897733 0.000000 5 H 3.487148 3.847269 4.706667 1.082696 0.000000 6 C 3.032019 2.375295 4.266831 1.342692 2.155744 7 H 3.995451 3.152051 5.282858 2.161651 2.600230 8 C 3.040629 2.409722 3.447719 2.842270 3.862610 9 C 4.230502 3.416951 4.370377 4.106860 5.084903 10 H 4.884686 4.328748 4.786488 4.796451 5.708755 11 H 4.854732 3.711044 5.060373 4.748449 5.734311 12 C 2.679875 2.945360 2.956917 2.462764 3.319765 13 C 3.697431 4.185294 3.553251 3.580633 4.241980 14 H 4.048416 4.881951 3.819808 3.952134 4.405048 15 H 4.541797 4.794043 4.238958 4.475348 5.178130 16 C 1.879743 2.682343 2.693970 1.492748 2.226682 17 H 2.484965 3.673317 3.027268 2.188714 2.464590 18 C 2.679993 1.443800 3.583766 2.410714 3.447163 19 H 3.580295 2.012207 4.398683 3.379355 4.343099 6 7 8 9 10 6 C 0.000000 7 H 1.079446 0.000000 8 C 2.472132 3.326035 0.000000 9 C 3.579072 4.234958 1.333346 0.000000 10 H 4.470484 5.163163 2.130052 1.082016 0.000000 11 H 3.948599 4.398339 2.130692 1.081042 1.804137 12 C 2.843197 3.857783 1.484471 2.507099 2.809547 13 C 4.110171 5.080958 2.502703 3.027525 2.823309 14 H 4.752987 5.730689 3.497278 4.107092 3.858937 15 H 4.799294 5.705226 2.800917 2.820073 2.243739 16 C 2.406960 3.440572 2.486911 3.766281 4.262615 17 H 3.364537 4.323830 3.462019 4.661223 4.988043 18 C 1.514405 2.245980 1.526750 2.503890 3.511658 19 H 2.219851 2.502898 2.225368 2.693048 3.774886 11 12 13 14 15 11 H 0.000000 12 C 3.500710 0.000000 13 C 4.108065 1.335232 0.000000 14 H 5.187352 2.131967 1.079888 0.000000 15 H 3.857971 2.130910 1.080684 1.801139 0.000000 16 C 4.613611 1.509695 2.497099 2.771980 3.500783 17 H 5.586902 2.191061 2.662819 2.480723 3.743221 18 C 2.769163 2.501697 3.780905 4.630214 4.272621 19 H 2.500929 3.488413 4.689034 5.614313 5.014425 16 17 18 19 16 C 0.000000 17 H 1.104804 0.000000 18 C 2.638385 3.742956 0.000000 19 H 3.746601 4.851003 1.108522 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629804 0.258563 -0.298506 2 8 0 0.788766 -0.975316 -1.115632 3 8 0 1.556131 1.518448 -1.024360 4 6 0 0.349400 -0.991759 1.702355 5 1 0 0.654219 -1.181742 2.723738 6 6 0 -0.140641 -1.914008 0.858472 7 1 0 -0.296358 -2.958797 1.080669 8 6 0 -1.375919 -0.187525 -0.408327 9 6 0 -2.509559 -0.082887 -1.102390 10 1 0 -3.171539 0.770489 -1.036880 11 1 0 -2.856495 -0.835090 -1.796996 12 6 0 -0.850623 0.821284 0.545624 13 6 0 -1.438025 1.985934 0.830925 14 1 0 -1.029975 2.707501 1.523019 15 1 0 -2.364113 2.312089 0.379416 16 6 0 0.458869 0.396791 1.165475 17 1 0 0.848898 1.130609 1.893473 18 6 0 -0.460114 -1.402950 -0.530837 19 1 0 -0.820997 -2.176407 -1.238192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3563981 1.1212122 0.9694127 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8443941386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001438 0.000872 0.001734 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323563098533E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000172447 0.000206901 0.000261840 2 8 0.000103660 -0.000132169 -0.000203020 3 8 -0.000001039 -0.000037567 -0.000045766 4 6 0.000180896 0.000218153 0.000218184 5 1 -0.000104308 -0.000257733 -0.000140976 6 6 0.000145187 0.000022278 0.000078722 7 1 -0.000022258 -0.000030472 -0.000057765 8 6 0.000036691 -0.000086324 0.000050570 9 6 -0.000031771 -0.000007629 -0.000035257 10 1 -0.000036921 -0.000011296 0.000006498 11 1 0.000018428 0.000003108 -0.000009218 12 6 0.000122457 0.000265163 -0.000027196 13 6 -0.000005735 -0.000039467 0.000072764 14 1 -0.000003657 -0.000008334 -0.000008702 15 1 -0.000012974 0.000030541 0.000002771 16 6 -0.000146594 -0.000472754 -0.000256117 17 1 -0.000050186 0.000144233 -0.000022760 18 6 0.000057759 0.000182240 0.000102918 19 1 -0.000077187 0.000011127 0.000012511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472754 RMS 0.000130405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260086 RMS 0.000064553 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -6.19D-06 DEPred=-7.81D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.6971D+00 8.4421D-02 Trust test= 7.93D-01 RLast= 2.81D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 1 ITU= 0 1 0 Eigenvalues --- 0.00635 0.00775 0.00986 0.01376 0.01561 Eigenvalues --- 0.01704 0.01863 0.02300 0.02713 0.02994 Eigenvalues --- 0.03737 0.03969 0.04921 0.05086 0.05314 Eigenvalues --- 0.06481 0.07033 0.07784 0.07876 0.08369 Eigenvalues --- 0.08858 0.10082 0.10466 0.11039 0.11423 Eigenvalues --- 0.11681 0.12960 0.13376 0.14750 0.16349 Eigenvalues --- 0.17859 0.21090 0.24928 0.26338 0.26601 Eigenvalues --- 0.26968 0.27231 0.27555 0.28214 0.28430 Eigenvalues --- 0.29124 0.31114 0.34278 0.34751 0.38690 Eigenvalues --- 0.44078 0.48864 0.57485 0.67279 0.70086 Eigenvalues --- 0.85714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.24765072D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79977 0.32926 -0.11847 0.00089 -0.01145 Iteration 1 RMS(Cart)= 0.00152306 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21670 -0.00005 -0.00007 -0.00041 -0.00048 3.21622 R2 2.75123 0.00002 0.00005 -0.00004 0.00001 2.75124 R3 3.55220 -0.00017 0.00007 -0.00129 -0.00122 3.55098 R4 2.72839 0.00016 0.00007 0.00014 0.00022 2.72860 R5 2.04600 0.00017 0.00009 0.00039 0.00048 2.04647 R6 2.53732 0.00008 -0.00014 -0.00060 -0.00074 2.53658 R7 2.82088 -0.00013 0.00001 0.00032 0.00033 2.82121 R8 2.03986 -0.00001 0.00000 0.00009 0.00009 2.03995 R9 2.86181 0.00000 0.00011 0.00008 0.00019 2.86200 R10 2.51966 -0.00006 -0.00012 0.00013 0.00001 2.51967 R11 2.80524 -0.00003 -0.00013 -0.00022 -0.00035 2.80489 R12 2.88514 0.00003 0.00006 -0.00016 -0.00010 2.88504 R13 2.04471 0.00000 -0.00002 0.00001 -0.00001 2.04471 R14 2.04287 0.00001 0.00001 -0.00003 -0.00002 2.04286 R15 2.52322 0.00005 -0.00010 0.00018 0.00008 2.52331 R16 2.85291 0.00013 0.00026 0.00002 0.00028 2.85319 R17 2.04069 0.00001 0.00000 0.00002 0.00002 2.04071 R18 2.04220 0.00000 0.00000 -0.00002 -0.00001 2.04218 R19 2.08778 -0.00011 -0.00019 -0.00027 -0.00046 2.08731 R20 2.09480 -0.00002 -0.00006 -0.00006 -0.00013 2.09468 A1 1.94223 -0.00002 -0.00006 0.00041 0.00034 1.94257 A2 1.69047 0.00015 0.00011 0.00088 0.00098 1.69145 A3 1.86830 0.00000 -0.00001 0.00078 0.00077 1.86907 A4 2.03493 -0.00009 0.00009 -0.00050 -0.00041 2.03451 A5 2.18357 0.00021 0.00122 0.00225 0.00347 2.18703 A6 2.07358 -0.00026 -0.00137 -0.00192 -0.00330 2.07029 A7 2.02599 0.00005 0.00015 -0.00030 -0.00016 2.02584 A8 2.19949 -0.00005 0.00013 -0.00082 -0.00069 2.19880 A9 2.00621 0.00002 0.00016 0.00063 0.00079 2.00700 A10 2.07720 0.00003 -0.00030 0.00021 -0.00009 2.07711 A11 2.19203 -0.00003 0.00035 -0.00045 -0.00010 2.19193 A12 2.13022 0.00002 -0.00037 0.00050 0.00013 2.13036 A13 1.96092 0.00001 0.00002 -0.00005 -0.00003 1.96089 A14 2.15382 -0.00004 0.00013 -0.00033 -0.00020 2.15362 A15 2.15642 0.00002 -0.00009 0.00016 0.00008 2.15650 A16 1.97288 0.00002 -0.00004 0.00016 0.00012 1.97300 A17 2.18266 -0.00006 -0.00009 -0.00021 -0.00029 2.18237 A18 1.96027 0.00006 0.00024 0.00033 0.00057 1.96084 A19 2.14018 0.00001 -0.00015 -0.00011 -0.00027 2.13991 A20 2.15740 0.00001 0.00002 -0.00005 -0.00003 2.15736 A21 2.15432 -0.00003 0.00001 -0.00012 -0.00011 2.15421 A22 1.97133 0.00002 -0.00003 0.00017 0.00014 1.97147 A23 1.83111 -0.00005 0.00044 -0.00152 -0.00109 1.83003 A24 1.81442 -0.00001 -0.00066 0.00132 0.00066 1.81508 A25 1.91998 0.00005 0.00047 0.00011 0.00058 1.92056 A26 1.92369 -0.00008 -0.00032 -0.00029 -0.00061 1.92308 A27 1.98968 -0.00002 0.00004 0.00010 0.00014 1.98982 A28 1.97143 0.00011 0.00001 0.00027 0.00028 1.97171 A29 1.86404 -0.00005 -0.00011 0.00016 0.00005 1.86409 A30 1.89185 0.00003 -0.00005 0.00025 0.00020 1.89205 A31 1.80267 0.00004 0.00026 0.00054 0.00081 1.80348 A32 1.89819 -0.00006 -0.00018 -0.00064 -0.00082 1.89737 A33 2.00271 0.00000 -0.00007 -0.00029 -0.00036 2.00235 A34 1.99477 0.00005 0.00016 0.00010 0.00025 1.99502 D1 -1.87805 -0.00006 0.00102 -0.00441 -0.00339 -1.88144 D2 0.06497 0.00000 0.00104 -0.00302 -0.00198 0.06300 D3 0.93645 -0.00003 -0.00103 0.00236 0.00133 0.93779 D4 -1.08411 0.00009 -0.00057 0.00274 0.00217 -1.08193 D5 3.08356 -0.00006 -0.00045 0.00161 0.00116 3.08472 D6 2.93985 0.00002 -0.00106 0.00336 0.00230 2.94215 D7 0.91929 0.00013 -0.00060 0.00375 0.00314 0.92243 D8 -1.19623 -0.00002 -0.00048 0.00261 0.00213 -1.19410 D9 -1.04534 0.00005 -0.00054 0.00269 0.00215 -1.04319 D10 0.99718 -0.00003 -0.00084 0.00215 0.00132 0.99849 D11 3.11949 0.00006 -0.00053 0.00267 0.00214 3.12163 D12 0.00059 0.00002 -0.00167 0.00476 0.00309 0.00368 D13 -3.11500 0.00005 -0.00102 0.00356 0.00255 -3.11245 D14 -3.13082 -0.00004 -0.00074 0.00165 0.00091 -3.12990 D15 0.03678 -0.00001 -0.00008 0.00046 0.00038 0.03715 D16 2.09310 -0.00002 0.00144 -0.00394 -0.00249 2.09061 D17 -2.24659 -0.00009 0.00077 -0.00330 -0.00253 -2.24912 D18 -0.00842 -0.00003 0.00054 -0.00310 -0.00255 -0.01097 D19 -1.05801 0.00004 0.00059 -0.00101 -0.00042 -1.05843 D20 0.88549 -0.00003 -0.00009 -0.00038 -0.00047 0.88502 D21 3.12366 0.00003 -0.00032 -0.00017 -0.00049 3.12317 D22 1.10932 -0.00002 -0.00015 -0.00048 -0.00062 1.10870 D23 -0.92900 0.00000 0.00006 -0.00053 -0.00046 -0.92946 D24 3.09546 -0.00001 0.00007 0.00014 0.00020 3.09567 D25 -2.00822 0.00001 0.00046 -0.00156 -0.00111 -2.00933 D26 2.23664 0.00004 0.00066 -0.00162 -0.00095 2.23569 D27 -0.02208 0.00002 0.00067 -0.00095 -0.00028 -0.02236 D28 0.00250 -0.00002 0.00008 -0.00006 0.00001 0.00251 D29 3.13071 -0.00001 0.00015 -0.00036 -0.00021 3.13050 D30 -3.13515 -0.00003 -0.00021 -0.00090 -0.00112 -3.13627 D31 -0.00695 -0.00002 -0.00014 -0.00120 -0.00134 -0.00828 D32 -0.01307 0.00000 -0.00024 -0.00009 -0.00033 -0.01340 D33 -3.14144 -0.00001 -0.00025 -0.00111 -0.00136 3.14038 D34 3.12491 0.00002 0.00002 0.00069 0.00071 3.12561 D35 -0.00346 0.00000 0.00001 -0.00034 -0.00033 -0.00379 D36 1.99890 0.00006 0.00040 0.00098 0.00138 2.00028 D37 -2.26384 -0.00001 0.00015 0.00097 0.00111 -2.26272 D38 -0.00072 -0.00003 0.00001 0.00010 0.00011 -0.00061 D39 -1.13923 0.00005 0.00014 0.00024 0.00039 -1.13884 D40 0.88122 -0.00003 -0.00011 0.00023 0.00012 0.88134 D41 -3.13885 -0.00004 -0.00024 -0.00064 -0.00088 -3.13973 D42 -3.13142 -0.00001 -0.00005 0.00002 -0.00003 -3.13145 D43 -0.00893 0.00001 -0.00009 0.00016 0.00007 -0.00886 D44 -0.00435 0.00001 -0.00004 0.00115 0.00111 -0.00324 D45 3.11814 0.00003 -0.00008 0.00130 0.00121 3.11935 D46 1.08193 -0.00008 0.00012 -0.00104 -0.00092 1.08101 D47 -0.87238 0.00002 0.00008 0.00016 0.00025 -0.87213 D48 -3.12051 0.00003 0.00029 0.00005 0.00034 -3.12017 D49 -2.04680 -0.00010 0.00012 -0.00204 -0.00192 -2.04873 D50 2.28207 0.00000 0.00008 -0.00083 -0.00076 2.28131 D51 0.03394 0.00001 0.00028 -0.00095 -0.00066 0.03327 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.009430 0.001800 NO RMS Displacement 0.001523 0.001200 NO Predicted change in Energy=-2.323212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.233300 -1.380508 -0.476020 2 8 0 -1.835780 0.229069 -0.091479 3 8 0 -1.082987 -2.259993 -0.324682 4 6 0 -4.364961 -0.585542 0.945985 5 1 0 -5.412601 -0.838706 0.840464 6 6 0 -3.874327 0.659574 1.049598 7 1 0 -4.452168 1.571377 1.045209 8 6 0 -1.896130 -0.155277 2.286849 9 6 0 -1.069951 0.278974 3.239049 10 1 0 -0.720033 -0.342472 4.052754 11 1 0 -0.671033 1.283178 3.271737 12 6 0 -2.459236 -1.525226 2.190637 13 6 0 -2.202454 -2.521214 3.042127 14 1 0 -2.618414 -3.513023 2.944784 15 1 0 -1.542234 -2.422570 3.891974 16 6 0 -3.363243 -1.691517 0.992825 17 1 0 -3.805206 -2.701405 0.923223 18 6 0 -2.365534 0.746671 1.148012 19 1 0 -1.962252 1.778415 1.187276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701949 0.000000 3 O 1.455891 2.610845 0.000000 4 C 2.682918 2.852487 3.897402 0.000000 5 H 3.483480 3.847377 4.703529 1.082948 0.000000 6 C 3.030250 2.375514 4.266626 1.342301 2.157514 7 H 3.993888 3.152672 5.282744 2.160961 2.602471 8 C 3.041106 2.409940 3.451250 2.842212 3.863246 9 C 4.231903 3.417807 4.375695 4.106412 5.085374 10 H 4.886440 4.329690 4.792762 4.795477 5.708349 11 H 4.856088 3.712008 5.065373 4.748299 5.735499 12 C 2.680121 2.945217 2.959861 2.462509 3.319132 13 C 3.698584 4.185450 3.557646 3.580094 4.240659 14 H 4.049424 4.882075 3.823223 3.951679 4.403136 15 H 4.543439 4.794294 4.244706 4.474518 5.176879 16 C 1.879096 2.682817 2.694171 1.492921 2.224942 17 H 2.484661 3.673682 3.026977 2.188772 2.461750 18 C 2.679525 1.443915 3.585217 2.411082 3.448568 19 H 3.580337 2.012879 4.400893 3.379278 4.344480 6 7 8 9 10 6 C 0.000000 7 H 1.079493 0.000000 8 C 2.471443 3.325107 0.000000 9 C 3.578138 4.233513 1.333353 0.000000 10 H 4.469072 5.161102 2.129945 1.082013 0.000000 11 H 3.948148 4.397438 2.130733 1.081033 1.804197 12 C 2.842147 3.856518 1.484286 2.506874 2.809131 13 C 4.108861 5.079193 2.502386 3.026945 2.822385 14 H 4.751800 5.729063 3.497002 4.106527 3.857958 15 H 4.797641 5.702929 2.800408 2.819166 2.242470 16 C 2.406669 3.440201 2.487358 3.766636 4.262587 17 H 3.364064 4.323206 3.462198 4.661258 4.987667 18 C 1.514505 2.246052 1.526696 2.503940 3.511614 19 H 2.219637 2.502544 2.225443 2.693381 3.775213 11 12 13 14 15 11 H 0.000000 12 C 3.500512 0.000000 13 C 4.107478 1.335277 0.000000 14 H 5.186785 2.131997 1.079899 0.000000 15 H 3.856975 2.130884 1.080677 1.801228 0.000000 16 C 4.614135 1.509846 2.497092 2.771786 3.500797 17 H 5.587080 2.191203 2.662900 2.480707 3.743297 18 C 2.769365 2.501472 3.780653 4.630046 4.272147 19 H 2.501496 3.488233 4.688814 5.614151 5.013988 16 17 18 19 16 C 0.000000 17 H 1.104559 0.000000 18 C 2.638989 3.743316 0.000000 19 H 3.747133 4.851287 1.108455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630191 0.255746 -0.297684 2 8 0 0.788095 -0.977189 -1.114615 3 8 0 1.562051 1.514716 -1.025674 4 6 0 0.347799 -0.988492 1.703663 5 1 0 0.654968 -1.174100 2.725413 6 6 0 -0.142806 -1.911222 0.861257 7 1 0 -0.300100 -2.955301 1.085894 8 6 0 -1.376459 -0.186993 -0.408848 9 6 0 -2.510710 -0.083248 -1.102060 10 1 0 -3.172529 0.770274 -1.036889 11 1 0 -2.858189 -0.836178 -1.795591 12 6 0 -0.850558 0.822963 0.543266 13 6 0 -1.437984 1.988019 0.827061 14 1 0 -1.029674 2.710673 1.517884 15 1 0 -2.364355 2.313243 0.375476 16 6 0 0.458700 0.399251 1.164512 17 1 0 0.848704 1.133914 1.891297 18 6 0 -0.461341 -1.403060 -0.529438 19 1 0 -0.822900 -2.178003 -1.234712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574308 1.1203407 0.9690173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8341523975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000865 0.000223 0.000484 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323579935602E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046141 -0.000012624 -0.000094691 2 8 0.000060429 0.000043902 0.000017715 3 8 -0.000014195 -0.000004460 0.000030876 4 6 0.000024814 -0.000505798 0.000051554 5 1 -0.000063715 0.000093925 -0.000021940 6 6 0.000026173 0.000462711 0.000086156 7 1 0.000003537 0.000013922 -0.000085707 8 6 0.000069251 0.000007435 0.000043077 9 6 -0.000004122 -0.000012079 -0.000055962 10 1 -0.000016892 -0.000005297 0.000013418 11 1 0.000005773 0.000007805 -0.000001661 12 6 0.000033890 0.000037032 -0.000002938 13 6 -0.000009424 -0.000032818 0.000033147 14 1 -0.000002803 -0.000001503 0.000000767 15 1 0.000000832 0.000011915 -0.000001244 16 6 0.000056952 -0.000221492 -0.000047449 17 1 -0.000066027 0.000041790 -0.000022183 18 6 -0.000033233 0.000083590 0.000091836 19 1 -0.000025098 -0.000007957 -0.000034770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505798 RMS 0.000103929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392702 RMS 0.000051629 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -1.68D-06 DEPred=-2.32D-06 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.6971D+00 3.6176D-02 Trust test= 7.25D-01 RLast= 1.21D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 0 ITU= 1 0 1 0 Eigenvalues --- 0.00606 0.00829 0.00954 0.01456 0.01576 Eigenvalues --- 0.01645 0.01837 0.02278 0.02769 0.03113 Eigenvalues --- 0.03735 0.03954 0.04931 0.05086 0.05287 Eigenvalues --- 0.06775 0.07377 0.07828 0.08357 0.08705 Eigenvalues --- 0.09709 0.10102 0.10487 0.10908 0.11340 Eigenvalues --- 0.11662 0.12802 0.13482 0.14938 0.16550 Eigenvalues --- 0.17776 0.22012 0.25054 0.26306 0.26630 Eigenvalues --- 0.26978 0.27226 0.27553 0.28200 0.28417 Eigenvalues --- 0.29172 0.31038 0.34439 0.34746 0.38722 Eigenvalues --- 0.44207 0.49052 0.57683 0.67043 0.71472 Eigenvalues --- 0.85287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.40695072D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82165 0.19511 -0.03043 -0.00337 0.01705 Iteration 1 RMS(Cart)= 0.00061031 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21622 0.00011 0.00007 0.00027 0.00034 3.21655 R2 2.75124 -0.00001 0.00000 0.00007 0.00007 2.75130 R3 3.55098 0.00002 0.00019 -0.00011 0.00008 3.55105 R4 2.72860 0.00004 0.00002 -0.00014 -0.00012 2.72848 R5 2.04647 0.00004 -0.00008 0.00026 0.00018 2.04666 R6 2.53658 0.00039 0.00016 0.00062 0.00078 2.53736 R7 2.82121 0.00000 -0.00006 0.00018 0.00012 2.82134 R8 2.03995 0.00001 -0.00002 -0.00007 -0.00009 2.03985 R9 2.86200 0.00000 -0.00008 0.00010 0.00002 2.86202 R10 2.51967 -0.00004 0.00003 -0.00013 -0.00010 2.51957 R11 2.80489 0.00009 0.00004 -0.00009 -0.00005 2.80485 R12 2.88504 0.00005 -0.00001 0.00009 0.00008 2.88512 R13 2.04471 0.00001 0.00001 0.00002 0.00003 2.04474 R14 2.04286 0.00001 0.00000 0.00005 0.00004 2.04290 R15 2.52331 0.00004 0.00001 0.00000 0.00001 2.52332 R16 2.85319 0.00007 -0.00016 0.00057 0.00042 2.85361 R17 2.04071 0.00000 -0.00001 0.00001 0.00000 2.04071 R18 2.04218 0.00000 0.00000 0.00000 0.00001 2.04219 R19 2.08731 -0.00001 0.00011 -0.00020 -0.00009 2.08722 R20 2.09468 -0.00002 0.00002 -0.00002 0.00000 2.09467 A1 1.94257 -0.00001 -0.00010 -0.00038 -0.00048 1.94209 A2 1.69145 0.00003 -0.00018 0.00030 0.00012 1.69157 A3 1.86907 -0.00007 -0.00016 -0.00022 -0.00038 1.86869 A4 2.03451 0.00003 0.00002 0.00013 0.00015 2.03467 A5 2.18703 -0.00013 -0.00057 -0.00077 -0.00134 2.18569 A6 2.07029 0.00009 0.00054 0.00039 0.00093 2.07122 A7 2.02584 0.00005 0.00003 0.00039 0.00042 2.02626 A8 2.19880 0.00005 0.00039 0.00010 0.00049 2.19929 A9 2.00700 -0.00009 -0.00020 -0.00014 -0.00034 2.00666 A10 2.07711 0.00004 -0.00021 0.00003 -0.00018 2.07693 A11 2.19193 -0.00001 -0.00004 0.00002 -0.00002 2.19191 A12 2.13036 -0.00002 0.00002 -0.00010 -0.00007 2.13028 A13 1.96089 0.00003 0.00001 0.00008 0.00009 1.96099 A14 2.15362 -0.00001 -0.00001 -0.00001 -0.00001 2.15361 A15 2.15650 0.00001 0.00002 -0.00003 -0.00002 2.15648 A16 1.97300 0.00001 -0.00001 0.00004 0.00003 1.97303 A17 2.18237 -0.00002 0.00006 -0.00016 -0.00010 2.18227 A18 1.96084 0.00002 -0.00014 0.00036 0.00022 1.96106 A19 2.13991 0.00000 0.00008 -0.00019 -0.00012 2.13980 A20 2.15736 0.00001 0.00000 0.00001 0.00001 2.15737 A21 2.15421 -0.00002 0.00001 -0.00010 -0.00009 2.15412 A22 1.97147 0.00001 -0.00001 0.00009 0.00008 1.97156 A23 1.83003 -0.00002 0.00007 -0.00026 -0.00019 1.82984 A24 1.81508 -0.00001 -0.00002 0.00032 0.00029 1.81538 A25 1.92056 0.00003 -0.00018 0.00072 0.00054 1.92110 A26 1.92308 -0.00003 0.00021 -0.00092 -0.00070 1.92238 A27 1.98982 -0.00003 -0.00005 -0.00041 -0.00047 1.98935 A28 1.97171 0.00006 -0.00003 0.00058 0.00056 1.97227 A29 1.86409 0.00000 -0.00016 0.00034 0.00018 1.86427 A30 1.89205 -0.00005 0.00004 -0.00034 -0.00030 1.89175 A31 1.80348 0.00001 -0.00018 -0.00002 -0.00019 1.80329 A32 1.89737 0.00003 0.00027 -0.00013 0.00014 1.89752 A33 2.00235 -0.00004 0.00009 -0.00029 -0.00020 2.00215 A34 1.99502 0.00004 -0.00011 0.00043 0.00032 1.99534 D1 -1.88144 0.00003 0.00075 -0.00161 -0.00086 -1.88231 D2 0.06300 -0.00004 0.00046 -0.00183 -0.00137 0.06162 D3 0.93779 0.00001 -0.00020 0.00069 0.00049 0.93828 D4 -1.08193 0.00006 -0.00045 0.00168 0.00123 -1.08070 D5 3.08472 -0.00002 -0.00032 0.00044 0.00012 3.08484 D6 2.94215 -0.00001 -0.00042 0.00034 -0.00008 2.94207 D7 0.92243 0.00004 -0.00067 0.00133 0.00066 0.92309 D8 -1.19410 -0.00004 -0.00054 0.00009 -0.00045 -1.19455 D9 -1.04319 -0.00001 -0.00061 0.00153 0.00092 -1.04227 D10 0.99849 0.00000 -0.00035 0.00139 0.00103 0.99953 D11 3.12163 0.00002 -0.00055 0.00171 0.00116 3.12280 D12 0.00368 -0.00002 -0.00085 -0.00028 -0.00113 0.00255 D13 -3.11245 0.00000 -0.00025 0.00039 0.00014 -3.11231 D14 -3.12990 -0.00005 -0.00064 -0.00194 -0.00257 -3.13247 D15 0.03715 -0.00003 -0.00004 -0.00127 -0.00131 0.03585 D16 2.09061 0.00000 0.00014 -0.00059 -0.00045 2.09016 D17 -2.24912 -0.00004 0.00024 -0.00075 -0.00051 -2.24963 D18 -0.01097 -0.00001 0.00034 -0.00107 -0.00073 -0.01170 D19 -1.05843 0.00002 -0.00006 0.00094 0.00088 -1.05755 D20 0.88502 -0.00001 0.00003 0.00078 0.00082 0.88584 D21 3.12317 0.00002 0.00014 0.00046 0.00060 3.12377 D22 1.10870 -0.00001 0.00026 0.00036 0.00062 1.10932 D23 -0.92946 0.00004 0.00015 0.00065 0.00080 -0.92867 D24 3.09567 -0.00001 -0.00001 0.00040 0.00039 3.09606 D25 -2.00933 0.00002 0.00079 0.00098 0.00177 -2.00756 D26 2.23569 0.00006 0.00069 0.00126 0.00195 2.23765 D27 -0.02236 0.00001 0.00053 0.00102 0.00155 -0.02081 D28 0.00251 -0.00002 0.00014 0.00006 0.00020 0.00272 D29 3.13050 0.00000 0.00012 0.00016 0.00028 3.13078 D30 -3.13627 -0.00001 0.00021 -0.00057 -0.00036 -3.13662 D31 -0.00828 0.00000 0.00019 -0.00047 -0.00028 -0.00856 D32 -0.01340 0.00002 0.00000 0.00018 0.00018 -0.01322 D33 3.14038 0.00003 0.00023 -0.00078 -0.00055 3.13983 D34 3.12561 0.00002 -0.00007 0.00076 0.00070 3.12631 D35 -0.00379 0.00002 0.00016 -0.00020 -0.00004 -0.00382 D36 2.00028 0.00001 -0.00017 0.00064 0.00047 2.00075 D37 -2.26272 0.00001 -0.00019 0.00079 0.00061 -2.26212 D38 -0.00061 0.00002 0.00008 0.00064 0.00072 0.00011 D39 -1.13884 0.00002 -0.00010 0.00008 -0.00002 -1.13886 D40 0.88134 0.00001 -0.00012 0.00024 0.00011 0.88145 D41 -3.13973 0.00002 0.00015 0.00008 0.00023 -3.13951 D42 -3.13145 0.00000 0.00001 -0.00035 -0.00034 -3.13179 D43 -0.00886 0.00000 0.00000 -0.00038 -0.00038 -0.00924 D44 -0.00324 0.00000 -0.00024 0.00071 0.00047 -0.00277 D45 3.11935 0.00000 -0.00026 0.00068 0.00043 3.11978 D46 1.08101 -0.00004 0.00010 -0.00050 -0.00040 1.08061 D47 -0.87213 0.00001 -0.00006 0.00002 -0.00004 -0.87217 D48 -3.12017 0.00002 -0.00014 0.00087 0.00073 -3.11944 D49 -2.04873 -0.00004 0.00032 -0.00143 -0.00111 -2.04984 D50 2.28131 0.00001 0.00016 -0.00091 -0.00075 2.28056 D51 0.03327 0.00002 0.00008 -0.00006 0.00002 0.03330 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003005 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-7.670928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.233888 -1.380179 -0.476731 2 8 0 -1.835427 0.229108 -0.091167 3 8 0 -1.083565 -2.259823 -0.326047 4 6 0 -4.364701 -0.586025 0.946794 5 1 0 -5.412696 -0.838116 0.841244 6 6 0 -3.874226 0.659659 1.049689 7 1 0 -4.451720 1.571614 1.043619 8 6 0 -1.895869 -0.155461 2.286843 9 6 0 -1.070202 0.278941 3.239341 10 1 0 -0.720410 -0.342482 4.053139 11 1 0 -0.671640 1.283305 3.272274 12 6 0 -2.458716 -1.525479 2.190486 13 6 0 -2.202226 -2.521237 3.042341 14 1 0 -2.618171 -3.513068 2.945156 15 1 0 -1.542227 -2.422282 3.892328 16 6 0 -3.362969 -1.692118 0.992632 17 1 0 -3.805487 -2.701708 0.923022 18 6 0 -2.365423 0.746675 1.148160 19 1 0 -1.962281 1.778480 1.187197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702127 0.000000 3 O 1.455927 2.610603 0.000000 4 C 2.682809 2.852899 3.897125 0.000000 5 H 3.483634 3.847754 4.703743 1.083044 0.000000 6 C 3.030116 2.375632 4.266593 1.342714 2.157236 7 H 3.992909 3.151992 5.282080 2.161563 2.602158 8 C 3.041633 2.409664 3.451865 2.841874 3.863139 9 C 4.232734 3.417651 4.376928 4.105808 5.084873 10 H 4.887449 4.329579 4.794304 4.794742 5.707842 11 H 4.856933 3.711936 5.066690 4.747731 5.734800 12 C 2.680617 2.944997 2.960277 2.462138 3.319476 13 C 3.699579 4.185429 3.558902 3.579478 4.240854 14 H 4.050456 4.882195 3.824448 3.951126 4.403542 15 H 4.544563 4.794171 4.246346 4.473742 5.176796 16 C 1.879137 2.683116 2.693861 1.492987 2.225672 17 H 2.485090 3.674154 3.027259 2.188470 2.462272 18 C 2.679754 1.443850 3.585454 2.411171 3.448424 19 H 3.580441 2.012675 4.401130 3.379393 4.344148 6 7 8 9 10 6 C 0.000000 7 H 1.079444 0.000000 8 C 2.471613 3.325774 0.000000 9 C 3.577998 4.234013 1.333298 0.000000 10 H 4.468954 5.161749 2.129902 1.082030 0.000000 11 H 3.947831 4.397617 2.130694 1.081056 1.804248 12 C 2.842519 3.857377 1.484261 2.506791 2.809033 13 C 4.109057 5.080015 2.502305 3.026762 2.822139 14 H 4.752065 5.729899 3.496944 4.106347 3.857685 15 H 4.797622 5.703639 2.800200 2.818830 2.242055 16 C 2.407383 3.440919 2.487706 3.766903 4.262785 17 H 3.364455 4.323592 3.462661 4.661694 4.988114 18 C 1.514514 2.245905 1.526738 2.503879 3.511585 19 H 2.219505 2.502142 2.225705 2.693644 3.775493 11 12 13 14 15 11 H 0.000000 12 C 3.500453 0.000000 13 C 4.107323 1.335282 0.000000 14 H 5.186634 2.132009 1.079899 0.000000 15 H 3.856651 2.130839 1.080680 1.801279 0.000000 16 C 4.614451 1.510065 2.497213 2.771811 3.500926 17 H 5.587513 2.191751 2.663555 2.481340 3.743955 18 C 2.769247 2.501565 3.780715 4.630170 4.272048 19 H 2.501699 3.488435 4.688998 5.614364 5.014038 16 17 18 19 16 C 0.000000 17 H 1.104509 0.000000 18 C 2.639507 3.743770 0.000000 19 H 3.747644 4.851730 1.108454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630741 0.255065 -0.297370 2 8 0 0.787810 -0.977603 -1.114213 3 8 0 1.563257 1.513619 -1.026214 4 6 0 0.346851 -0.986733 1.704386 5 1 0 0.653706 -1.172823 2.726244 6 6 0 -0.143022 -1.910715 0.862268 7 1 0 -0.298742 -2.955009 1.086768 8 6 0 -1.376514 -0.187049 -0.409086 9 6 0 -2.510946 -0.084074 -1.102010 10 1 0 -3.172917 0.769386 -1.037296 11 1 0 -2.858513 -0.837672 -1.794809 12 6 0 -0.850684 0.823643 0.542246 13 6 0 -1.438604 1.988576 0.825551 14 1 0 -1.030578 2.711727 1.516022 15 1 0 -2.365131 2.313122 0.373793 16 6 0 0.458697 0.400615 1.164232 17 1 0 0.848560 1.135259 1.891037 18 6 0 -0.461465 -1.403314 -0.528735 19 1 0 -0.822660 -2.178855 -1.233536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576489 1.1200109 0.9688204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8234439961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 0.000102 0.000045 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586734358E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001332 -0.000015877 0.000044064 2 8 0.000024074 0.000004091 -0.000069174 3 8 -0.000025437 0.000001106 -0.000006720 4 6 0.000099106 0.000041976 -0.000049655 5 1 0.000009271 0.000008957 0.000005820 6 6 0.000003861 -0.000071882 0.000012349 7 1 -0.000037776 -0.000026328 -0.000020781 8 6 -0.000020076 0.000034886 -0.000013214 9 6 0.000049231 0.000014316 0.000000859 10 1 -0.000009520 0.000000801 0.000006450 11 1 0.000005438 -0.000003626 0.000000252 12 6 -0.000045653 -0.000045048 -0.000091427 13 6 -0.000004596 -0.000028365 0.000008943 14 1 0.000000626 0.000000481 0.000000593 15 1 0.000000697 0.000003247 0.000000558 16 6 -0.000005679 0.000039492 0.000096420 17 1 0.000000599 0.000018256 -0.000011078 18 6 -0.000036011 0.000035020 0.000088180 19 1 -0.000006823 -0.000011505 -0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099106 RMS 0.000035100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091946 RMS 0.000021201 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.80D-07 DEPred=-7.67D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 6.58D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 0 ITU= 0 1 0 1 0 Eigenvalues --- 0.00670 0.00828 0.00984 0.01423 0.01591 Eigenvalues --- 0.01640 0.01814 0.02244 0.02713 0.03080 Eigenvalues --- 0.03746 0.04014 0.04881 0.05082 0.05245 Eigenvalues --- 0.06762 0.07823 0.08074 0.08358 0.08946 Eigenvalues --- 0.09451 0.10078 0.10422 0.10649 0.11594 Eigenvalues --- 0.11658 0.12630 0.13552 0.15004 0.16440 Eigenvalues --- 0.17712 0.22434 0.25104 0.26382 0.26598 Eigenvalues --- 0.26994 0.27234 0.27551 0.28226 0.28444 Eigenvalues --- 0.29197 0.31100 0.34608 0.36264 0.40050 Eigenvalues --- 0.44201 0.49088 0.57264 0.67196 0.73024 Eigenvalues --- 0.85564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.70063050D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88149 0.11782 -0.00542 -0.04117 0.04728 Iteration 1 RMS(Cart)= 0.00047676 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21655 0.00000 -0.00013 -0.00009 -0.00022 3.21634 R2 2.75130 -0.00002 0.00000 -0.00006 -0.00006 2.75124 R3 3.55105 -0.00003 -0.00009 0.00007 -0.00002 3.55104 R4 2.72848 0.00005 0.00007 0.00041 0.00047 2.72896 R5 2.04666 -0.00001 0.00000 0.00004 0.00004 2.04670 R6 2.53736 -0.00009 -0.00008 -0.00005 -0.00013 2.53723 R7 2.82134 -0.00007 -0.00010 -0.00008 -0.00018 2.82115 R8 2.03985 0.00000 0.00002 0.00001 0.00002 2.03987 R9 2.86202 0.00000 -0.00007 -0.00003 -0.00010 2.86192 R10 2.51957 0.00004 0.00005 0.00003 0.00008 2.51965 R11 2.80485 0.00006 -0.00008 0.00027 0.00019 2.80503 R12 2.88512 -0.00001 0.00001 -0.00016 -0.00015 2.88497 R13 2.04474 0.00000 0.00000 0.00000 0.00001 2.04475 R14 2.04290 0.00000 -0.00001 0.00000 -0.00001 2.04289 R15 2.52332 0.00002 0.00002 0.00006 0.00008 2.52339 R16 2.85361 -0.00008 -0.00013 -0.00014 -0.00027 2.85334 R17 2.04071 0.00000 0.00001 -0.00003 -0.00002 2.04069 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.08722 -0.00002 -0.00004 0.00002 -0.00002 2.08720 R20 2.09467 -0.00001 -0.00004 -0.00004 -0.00008 2.09459 A1 1.94209 0.00002 0.00011 0.00016 0.00027 1.94236 A2 1.69157 0.00002 0.00000 0.00000 0.00001 1.69158 A3 1.86869 -0.00001 -0.00001 -0.00012 -0.00013 1.86856 A4 2.03467 -0.00003 0.00000 -0.00004 -0.00004 2.03463 A5 2.18569 -0.00003 -0.00012 0.00003 -0.00010 2.18560 A6 2.07122 -0.00001 0.00010 -0.00012 -0.00002 2.07120 A7 2.02626 0.00004 0.00002 0.00009 0.00012 2.02637 A8 2.19929 -0.00005 -0.00016 -0.00015 -0.00032 2.19898 A9 2.00666 0.00000 0.00000 -0.00007 -0.00007 2.00659 A10 2.07693 0.00005 0.00016 0.00022 0.00037 2.07731 A11 2.19191 0.00001 -0.00001 -0.00001 -0.00002 2.19189 A12 2.13028 0.00000 0.00000 0.00009 0.00009 2.13037 A13 1.96099 -0.00002 0.00001 -0.00008 -0.00007 1.96092 A14 2.15361 -0.00001 -0.00005 0.00001 -0.00004 2.15357 A15 2.15648 0.00001 0.00005 -0.00002 0.00003 2.15651 A16 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A17 2.18227 0.00001 -0.00001 0.00000 -0.00001 2.18226 A18 1.96106 0.00000 0.00001 0.00000 0.00001 1.96107 A19 2.13980 -0.00001 0.00000 0.00000 0.00000 2.13979 A20 2.15737 0.00000 0.00000 0.00000 0.00001 2.15738 A21 2.15412 0.00000 -0.00002 -0.00002 -0.00005 2.15407 A22 1.97156 0.00000 0.00002 0.00002 0.00004 1.97160 A23 1.82984 -0.00002 -0.00002 -0.00013 -0.00015 1.82969 A24 1.81538 0.00001 -0.00012 -0.00001 -0.00013 1.81524 A25 1.92110 -0.00001 0.00012 -0.00014 -0.00002 1.92108 A26 1.92238 0.00002 0.00012 0.00017 0.00029 1.92266 A27 1.98935 0.00000 0.00003 -0.00019 -0.00015 1.98920 A28 1.97227 0.00000 -0.00014 0.00028 0.00014 1.97241 A29 1.86427 -0.00002 -0.00010 -0.00019 -0.00029 1.86398 A30 1.89175 0.00000 -0.00011 -0.00009 -0.00020 1.89155 A31 1.80329 0.00000 0.00005 -0.00016 -0.00011 1.80318 A32 1.89752 0.00000 0.00009 0.00031 0.00040 1.89792 A33 2.00215 0.00001 0.00003 0.00000 0.00003 2.00218 A34 1.99534 0.00000 0.00002 0.00006 0.00009 1.99543 D1 -1.88231 0.00000 0.00042 0.00002 0.00044 -1.88186 D2 0.06162 0.00000 0.00044 -0.00006 0.00038 0.06201 D3 0.93828 -0.00001 -0.00024 0.00009 -0.00014 0.93814 D4 -1.08070 -0.00002 -0.00032 -0.00003 -0.00035 -1.08105 D5 3.08484 -0.00002 -0.00014 -0.00029 -0.00043 3.08442 D6 2.94207 0.00002 -0.00012 0.00024 0.00012 2.94219 D7 0.92309 0.00000 -0.00020 0.00011 -0.00009 0.92300 D8 -1.19455 0.00000 -0.00002 -0.00014 -0.00017 -1.19472 D9 -1.04227 0.00001 -0.00032 -0.00007 -0.00039 -1.04267 D10 0.99953 0.00000 -0.00033 0.00015 -0.00018 0.99935 D11 3.12280 0.00001 -0.00033 0.00009 -0.00024 3.12256 D12 0.00255 -0.00001 0.00046 -0.00049 -0.00003 0.00252 D13 -3.11231 0.00000 0.00042 -0.00001 0.00041 -3.11191 D14 -3.13247 0.00001 0.00045 -0.00064 -0.00019 -3.13266 D15 0.03585 0.00001 0.00040 -0.00015 0.00025 0.03610 D16 2.09016 -0.00001 -0.00026 -0.00020 -0.00045 2.08971 D17 -2.24963 0.00000 -0.00035 -0.00021 -0.00056 -2.25019 D18 -0.01170 0.00001 -0.00041 0.00017 -0.00024 -0.01194 D19 -1.05755 -0.00002 -0.00024 -0.00006 -0.00031 -1.05785 D20 0.88584 -0.00001 -0.00034 -0.00007 -0.00041 0.88543 D21 3.12377 0.00000 -0.00040 0.00030 -0.00009 3.12368 D22 1.10932 0.00000 -0.00022 0.00020 -0.00002 1.10929 D23 -0.92867 0.00001 -0.00008 0.00025 0.00017 -0.92850 D24 3.09606 -0.00001 -0.00021 -0.00011 -0.00033 3.09573 D25 -2.00756 0.00001 -0.00026 0.00065 0.00039 -2.00716 D26 2.23765 0.00002 -0.00012 0.00070 0.00058 2.23823 D27 -0.02081 0.00000 -0.00025 0.00034 0.00009 -0.02073 D28 0.00272 -0.00001 0.00001 -0.00053 -0.00052 0.00220 D29 3.13078 0.00000 -0.00006 -0.00026 -0.00032 3.13046 D30 -3.13662 -0.00001 0.00000 -0.00009 -0.00009 -3.13671 D31 -0.00856 -0.00001 -0.00007 0.00019 0.00011 -0.00845 D32 -0.01322 0.00001 0.00025 0.00043 0.00068 -0.01254 D33 3.13983 0.00000 0.00035 0.00045 0.00080 3.14063 D34 3.12631 0.00001 0.00026 0.00002 0.00028 3.12659 D35 -0.00382 0.00000 0.00036 0.00004 0.00040 -0.00342 D36 2.00075 -0.00001 -0.00019 -0.00048 -0.00067 2.00008 D37 -2.26212 -0.00003 -0.00033 -0.00059 -0.00091 -2.26303 D38 0.00011 -0.00001 -0.00019 -0.00026 -0.00045 -0.00035 D39 -1.13886 -0.00001 -0.00020 -0.00009 -0.00029 -1.13915 D40 0.88145 -0.00003 -0.00033 -0.00020 -0.00053 0.88092 D41 -3.13951 -0.00001 -0.00020 0.00013 -0.00007 -3.13958 D42 -3.13179 0.00000 0.00011 -0.00011 0.00001 -3.13178 D43 -0.00924 0.00000 0.00013 -0.00008 0.00005 -0.00919 D44 -0.00277 0.00000 0.00001 -0.00013 -0.00012 -0.00290 D45 3.11978 0.00000 0.00002 -0.00010 -0.00008 3.11970 D46 1.08061 0.00001 -0.00012 0.00007 -0.00005 1.08056 D47 -0.87217 0.00002 -0.00009 0.00015 0.00006 -0.87211 D48 -3.11944 0.00001 -0.00012 0.00004 -0.00009 -3.11952 D49 -2.04984 0.00001 -0.00002 0.00009 0.00007 -2.04978 D50 2.28056 0.00002 0.00001 0.00017 0.00018 2.28074 D51 0.03330 0.00000 -0.00003 0.00006 0.00003 0.03332 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.328776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.233637 -1.380036 -0.476330 2 8 0 -1.835684 0.229307 -0.090978 3 8 0 -1.083400 -2.259676 -0.325262 4 6 0 -4.364694 -0.586047 0.946496 5 1 0 -5.412621 -0.838218 0.840249 6 6 0 -3.874518 0.659655 1.049678 7 1 0 -4.452448 1.571345 1.043131 8 6 0 -1.895897 -0.155350 2.286983 9 6 0 -1.069548 0.278745 3.239086 10 1 0 -0.719612 -0.342844 4.052700 11 1 0 -0.670696 1.282992 3.271928 12 6 0 -2.458869 -1.525421 2.190595 13 6 0 -2.202378 -2.521248 3.042432 14 1 0 -2.618368 -3.513047 2.945242 15 1 0 -1.542353 -2.422292 3.892398 16 6 0 -3.362983 -1.692009 0.992810 17 1 0 -3.805560 -2.701549 0.923015 18 6 0 -2.365808 0.746846 1.148598 19 1 0 -1.962771 1.778650 1.187550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702013 0.000000 3 O 1.455896 2.610719 0.000000 4 C 2.682584 2.852551 3.896831 0.000000 5 H 3.483229 3.847242 4.703308 1.083065 0.000000 6 C 3.030104 2.375530 4.266532 1.342644 2.157138 7 H 3.992810 3.151940 5.282017 2.161337 2.601747 8 C 3.041352 2.409624 3.451400 2.842071 3.863508 9 C 4.232136 3.417417 4.375883 4.106316 5.085697 10 H 4.886732 4.329323 4.793030 4.795235 5.708727 11 H 4.856330 3.711683 5.065629 4.748323 5.735717 12 C 2.680365 2.944997 2.959828 2.462189 3.319689 13 C 3.699328 4.185485 3.558356 3.579604 4.241210 14 H 4.050297 4.882258 3.824037 3.951199 4.403812 15 H 4.544222 4.794195 4.245673 4.473896 5.177246 16 C 1.879128 2.683039 2.693707 1.492891 2.225590 17 H 2.485057 3.674032 3.027144 2.188271 2.462011 18 C 2.679830 1.444101 3.585527 2.411016 3.448272 19 H 3.580386 2.012772 4.401133 3.379222 4.343971 6 7 8 9 10 6 C 0.000000 7 H 1.079455 0.000000 8 C 2.471862 3.326349 0.000000 9 C 3.578612 4.235215 1.333339 0.000000 10 H 4.469516 5.162915 2.129919 1.082033 0.000000 11 H 3.948598 4.399129 2.130742 1.081052 1.804256 12 C 2.842589 3.857589 1.484360 2.506903 2.809081 13 C 4.109169 5.080290 2.502421 3.026870 2.822177 14 H 4.752107 5.730002 3.497056 4.106444 3.857710 15 H 4.797755 5.704044 2.800246 2.818859 2.242031 16 C 2.407328 3.440777 2.487679 3.766892 4.262696 17 H 3.364297 4.323253 3.462709 4.661770 4.988134 18 C 1.514462 2.246105 1.526661 2.503907 3.511579 19 H 2.219445 2.502464 2.225664 2.693764 3.775614 11 12 13 14 15 11 H 0.000000 12 C 3.500575 0.000000 13 C 4.107428 1.335323 0.000000 14 H 5.186727 2.132039 1.079888 0.000000 15 H 3.856670 2.130848 1.080679 1.801294 0.000000 16 C 4.614480 1.509921 2.497117 2.771754 3.500803 17 H 5.587605 2.191714 2.663574 2.481402 3.743971 18 C 2.769366 2.501523 3.780709 4.630163 4.271997 19 H 2.501952 3.488424 4.689043 5.614388 5.014067 16 17 18 19 16 C 0.000000 17 H 1.104498 0.000000 18 C 2.639440 3.743688 0.000000 19 H 3.747532 4.851602 1.108412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630259 0.256063 -0.297896 2 8 0 0.788020 -0.977087 -1.114488 3 8 0 1.561580 1.514833 -1.026192 4 6 0 0.348262 -0.987067 1.703944 5 1 0 0.656148 -1.173335 2.725482 6 6 0 -0.141582 -1.911130 0.862010 7 1 0 -0.296119 -2.955587 1.086625 8 6 0 -1.376499 -0.187710 -0.408778 9 6 0 -2.510792 -0.084663 -1.101998 10 1 0 -3.172990 0.768602 -1.036984 11 1 0 -2.858062 -0.838042 -1.795177 12 6 0 -0.850895 0.822973 0.542844 13 6 0 -1.439314 1.987576 0.826655 14 1 0 -1.031489 2.710690 1.517266 15 1 0 -2.366107 2.311778 0.375196 16 6 0 0.458763 0.400463 1.164248 17 1 0 0.848599 1.134994 1.891167 18 6 0 -0.461100 -1.403593 -0.528641 19 1 0 -0.821974 -2.179171 -1.233500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574670 1.1202010 0.9689496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8275988103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000146 -0.000272 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588243566E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008119 -0.000014759 -0.000000795 2 8 0.000001964 0.000045976 0.000016733 3 8 0.000006681 -0.000011749 -0.000007603 4 6 0.000006986 -0.000016704 -0.000038294 5 1 0.000007837 0.000005485 0.000013179 6 6 0.000018821 -0.000001388 0.000014986 7 1 -0.000007284 -0.000007215 -0.000009613 8 6 -0.000008670 -0.000016870 0.000025418 9 6 -0.000004720 -0.000003513 -0.000028276 10 1 -0.000002590 -0.000000965 -0.000000650 11 1 0.000002101 -0.000003019 -0.000001817 12 6 0.000010312 -0.000024731 0.000012479 13 6 -0.000008164 0.000022796 -0.000011806 14 1 0.000000659 -0.000001719 -0.000001298 15 1 -0.000000409 0.000000871 0.000000402 16 6 -0.000031084 -0.000003349 0.000035833 17 1 0.000005872 -0.000002210 -0.000003400 18 6 0.000011093 0.000030444 -0.000018677 19 1 -0.000001286 0.000002618 0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045976 RMS 0.000015079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036669 RMS 0.000008149 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.51D-07 DEPred=-1.33D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.78D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 -1 1 0 -1 0 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00605 0.00856 0.00970 0.01330 0.01602 Eigenvalues --- 0.01621 0.01786 0.02295 0.02869 0.03242 Eigenvalues --- 0.03797 0.03951 0.04936 0.05111 0.05274 Eigenvalues --- 0.06910 0.07816 0.08082 0.08327 0.08441 Eigenvalues --- 0.09275 0.10007 0.10335 0.10641 0.11638 Eigenvalues --- 0.11657 0.12508 0.13480 0.15044 0.16569 Eigenvalues --- 0.17764 0.23576 0.25149 0.26440 0.27000 Eigenvalues --- 0.27218 0.27373 0.27568 0.28224 0.28469 Eigenvalues --- 0.29239 0.31106 0.34175 0.36857 0.39452 Eigenvalues --- 0.43419 0.49351 0.57172 0.67328 0.74472 Eigenvalues --- 0.86408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.69360946D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09926 -0.08002 -0.02308 -0.00485 0.00870 Iteration 1 RMS(Cart)= 0.00035060 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21634 0.00004 -0.00003 0.00007 0.00004 3.21638 R2 2.75124 0.00001 0.00000 -0.00001 -0.00001 2.75123 R3 3.55104 0.00001 0.00000 0.00010 0.00011 3.55114 R4 2.72896 -0.00002 0.00005 -0.00015 -0.00010 2.72886 R5 2.04670 -0.00001 0.00001 -0.00003 -0.00001 2.04668 R6 2.53723 0.00001 0.00000 0.00010 0.00010 2.53733 R7 2.82115 -0.00002 -0.00003 -0.00003 -0.00006 2.82110 R8 2.03987 0.00000 0.00000 -0.00001 -0.00001 2.03987 R9 2.86192 -0.00001 -0.00001 0.00002 0.00000 2.86192 R10 2.51965 -0.00003 0.00000 -0.00005 -0.00005 2.51960 R11 2.80503 0.00000 0.00001 0.00003 0.00004 2.80507 R12 2.88497 0.00001 -0.00001 0.00010 0.00009 2.88506 R13 2.04475 0.00000 0.00000 0.00001 0.00002 2.04476 R14 2.04289 0.00000 0.00000 -0.00001 -0.00001 2.04288 R15 2.52339 -0.00003 0.00001 -0.00002 -0.00002 2.52338 R16 2.85334 0.00000 -0.00002 -0.00005 -0.00006 2.85328 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.08720 0.00000 -0.00001 0.00002 0.00001 2.08721 R20 2.09459 0.00000 -0.00001 0.00000 -0.00002 2.09458 A1 1.94236 0.00000 0.00002 0.00012 0.00014 1.94251 A2 1.69158 0.00000 0.00000 0.00007 0.00007 1.69165 A3 1.86856 0.00001 -0.00003 0.00009 0.00006 1.86862 A4 2.03463 -0.00001 0.00001 0.00000 0.00001 2.03464 A5 2.18560 -0.00001 -0.00003 -0.00008 -0.00010 2.18549 A6 2.07120 0.00000 -0.00001 0.00008 0.00008 2.07127 A7 2.02637 0.00001 0.00004 -0.00001 0.00003 2.02640 A8 2.19898 -0.00001 -0.00003 -0.00012 -0.00015 2.19882 A9 2.00659 0.00001 -0.00001 0.00007 0.00006 2.00665 A10 2.07731 0.00001 0.00004 0.00004 0.00008 2.07739 A11 2.19189 0.00000 0.00001 0.00001 0.00002 2.19191 A12 2.13037 -0.00001 -0.00001 -0.00006 -0.00007 2.13030 A13 1.96092 0.00001 0.00000 0.00006 0.00005 1.96097 A14 2.15357 0.00000 0.00000 -0.00005 -0.00005 2.15352 A15 2.15651 0.00000 0.00000 0.00005 0.00005 2.15656 A16 1.97304 0.00000 0.00000 0.00000 0.00000 1.97305 A17 2.18226 0.00000 -0.00001 -0.00006 -0.00006 2.18219 A18 1.96107 0.00000 0.00002 0.00003 0.00005 1.96112 A19 2.13979 0.00000 -0.00001 0.00003 0.00002 2.13981 A20 2.15738 0.00000 0.00000 0.00001 0.00001 2.15739 A21 2.15407 0.00000 -0.00001 -0.00001 -0.00002 2.15405 A22 1.97160 0.00000 0.00001 0.00000 0.00001 1.97161 A23 1.82969 -0.00001 0.00000 -0.00024 -0.00024 1.82945 A24 1.81524 0.00000 -0.00005 0.00000 -0.00005 1.81519 A25 1.92108 0.00000 0.00004 0.00000 0.00004 1.92112 A26 1.92266 0.00000 0.00001 0.00011 0.00012 1.92278 A27 1.98920 0.00001 -0.00003 0.00021 0.00018 1.98938 A28 1.97241 0.00000 0.00002 -0.00010 -0.00008 1.97233 A29 1.86398 0.00000 -0.00004 -0.00011 -0.00015 1.86383 A30 1.89155 0.00000 -0.00004 -0.00001 -0.00005 1.89150 A31 1.80318 0.00000 0.00000 0.00017 0.00016 1.80334 A32 1.89792 -0.00001 0.00005 -0.00002 0.00003 1.89795 A33 2.00218 0.00001 0.00000 0.00000 0.00000 2.00218 A34 1.99543 0.00001 0.00003 -0.00004 -0.00001 1.99542 D1 -1.88186 -0.00001 0.00012 -0.00010 0.00002 -1.88185 D2 0.06201 0.00000 0.00010 0.00006 0.00015 0.06216 D3 0.93814 0.00000 -0.00008 0.00005 -0.00002 0.93811 D4 -1.08105 0.00000 -0.00006 0.00003 -0.00003 -1.08109 D5 3.08442 0.00000 -0.00008 0.00015 0.00007 3.08449 D6 2.94219 0.00001 -0.00006 0.00023 0.00017 2.94236 D7 0.92300 0.00001 -0.00005 0.00021 0.00016 0.92316 D8 -1.19472 0.00001 -0.00007 0.00033 0.00027 -1.19445 D9 -1.04267 0.00000 -0.00008 -0.00003 -0.00011 -1.04278 D10 0.99935 -0.00001 -0.00006 -0.00011 -0.00017 0.99917 D11 3.12256 0.00000 -0.00006 -0.00007 -0.00012 3.12243 D12 0.00252 0.00000 -0.00005 -0.00004 -0.00009 0.00243 D13 -3.11191 0.00000 0.00005 0.00028 0.00033 -3.11158 D14 -3.13266 0.00001 -0.00008 -0.00002 -0.00010 -3.13276 D15 0.03610 0.00001 0.00002 0.00030 0.00032 0.03642 D16 2.08971 0.00001 -0.00002 -0.00020 -0.00022 2.08949 D17 -2.25019 0.00000 -0.00008 -0.00027 -0.00035 -2.25054 D18 -0.01194 0.00001 -0.00006 -0.00015 -0.00022 -0.01216 D19 -1.05785 0.00000 0.00000 -0.00022 -0.00022 -1.05807 D20 0.88543 -0.00001 -0.00005 -0.00029 -0.00034 0.88509 D21 3.12368 0.00000 -0.00004 -0.00017 -0.00021 3.12347 D22 1.10929 0.00000 -0.00001 -0.00010 -0.00011 1.10919 D23 -0.92850 0.00001 0.00004 -0.00003 0.00001 -0.92849 D24 3.09573 0.00000 -0.00004 0.00004 0.00000 3.09573 D25 -2.00716 0.00000 0.00009 0.00020 0.00029 -2.00688 D26 2.23823 0.00001 0.00013 0.00027 0.00041 2.23863 D27 -0.02073 0.00000 0.00005 0.00034 0.00039 -0.02033 D28 0.00220 0.00000 -0.00005 -0.00034 -0.00039 0.00181 D29 3.13046 0.00000 -0.00003 -0.00031 -0.00034 3.13012 D30 -3.13671 0.00000 -0.00002 0.00014 0.00011 -3.13660 D31 -0.00845 0.00000 0.00000 0.00016 0.00016 -0.00829 D32 -0.01254 0.00000 0.00010 0.00055 0.00065 -0.01189 D33 3.14063 0.00000 0.00010 0.00059 0.00069 3.14132 D34 3.12659 0.00000 0.00008 0.00011 0.00019 3.12678 D35 -0.00342 0.00000 0.00008 0.00015 0.00023 -0.00319 D36 2.00008 0.00000 -0.00007 -0.00050 -0.00057 1.99951 D37 -2.26303 -0.00001 -0.00011 -0.00064 -0.00075 -2.26378 D38 -0.00035 -0.00001 -0.00005 -0.00068 -0.00073 -0.00108 D39 -1.13915 0.00000 -0.00005 -0.00008 -0.00013 -1.13928 D40 0.88092 -0.00001 -0.00009 -0.00022 -0.00031 0.88061 D41 -3.13958 0.00000 -0.00003 -0.00026 -0.00029 -3.13987 D42 -3.13178 0.00000 0.00000 0.00010 0.00009 -3.13168 D43 -0.00919 0.00000 0.00000 0.00013 0.00013 -0.00906 D44 -0.00290 0.00000 0.00000 0.00005 0.00005 -0.00285 D45 3.11970 0.00000 0.00000 0.00008 0.00008 3.11978 D46 1.08056 -0.00001 -0.00002 -0.00021 -0.00023 1.08034 D47 -0.87211 0.00001 0.00000 0.00003 0.00003 -0.87208 D48 -3.11952 0.00000 0.00001 -0.00026 -0.00025 -3.11977 D49 -2.04978 -0.00001 -0.00002 -0.00017 -0.00018 -2.04996 D50 2.28074 0.00001 0.00000 0.00006 0.00007 2.28081 D51 0.03332 0.00000 0.00002 -0.00022 -0.00021 0.03312 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-3.437501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.702 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4559 -DE/DX = 0.0 ! ! R3 R(1,16) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,18) 1.4441 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0831 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3426 -DE/DX = 0.0 ! ! R7 R(4,16) 1.4929 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0795 -DE/DX = 0.0 ! ! R9 R(6,18) 1.5145 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3333 -DE/DX = 0.0 ! ! R11 R(8,12) 1.4844 -DE/DX = 0.0 ! ! R12 R(8,18) 1.5267 -DE/DX = 0.0 ! ! R13 R(9,10) 1.082 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3353 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5099 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0807 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1045 -DE/DX = 0.0 ! ! R20 R(18,19) 1.1084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2893 -DE/DX = 0.0 ! ! A2 A(2,1,16) 96.9204 -DE/DX = 0.0 ! ! A3 A(3,1,16) 107.0608 -DE/DX = 0.0 ! ! A4 A(1,2,18) 116.5757 -DE/DX = 0.0 ! ! A5 A(5,4,6) 125.2256 -DE/DX = 0.0 ! ! A6 A(5,4,16) 118.6708 -DE/DX = 0.0 ! ! A7 A(6,4,16) 116.1026 -DE/DX = 0.0 ! ! A8 A(4,6,7) 125.9922 -DE/DX = 0.0 ! ! A9 A(4,6,18) 114.9692 -DE/DX = 0.0 ! ! A10 A(7,6,18) 119.0209 -DE/DX = 0.0 ! ! A11 A(9,8,12) 125.5862 -DE/DX = 0.0 ! ! A12 A(9,8,18) 122.0615 -DE/DX = 0.0 ! ! A13 A(12,8,18) 112.3522 -DE/DX = 0.0 ! ! A14 A(8,9,10) 123.3903 -DE/DX = 0.0 ! ! A15 A(8,9,11) 123.5587 -DE/DX = 0.0 ! ! A16 A(10,9,11) 113.0471 -DE/DX = 0.0 ! ! A17 A(8,12,13) 125.0341 -DE/DX = 0.0 ! ! A18 A(8,12,16) 112.3613 -DE/DX = 0.0 ! ! A19 A(13,12,16) 122.6012 -DE/DX = 0.0 ! ! A20 A(12,13,14) 123.6087 -DE/DX = 0.0 ! ! A21 A(12,13,15) 123.4193 -DE/DX = 0.0 ! ! A22 A(14,13,15) 112.9642 -DE/DX = 0.0 ! ! A23 A(1,16,4) 104.8337 -DE/DX = 0.0 ! ! A24 A(1,16,12) 104.0057 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.0698 -DE/DX = 0.0 ! ! A26 A(4,16,12) 110.1605 -DE/DX = 0.0 ! ! A27 A(4,16,17) 113.9726 -DE/DX = 0.0 ! ! A28 A(12,16,17) 113.0109 -DE/DX = 0.0 ! ! A29 A(2,18,6) 106.7983 -DE/DX = 0.0 ! ! A30 A(2,18,8) 108.3777 -DE/DX = 0.0 ! ! A31 A(2,18,19) 103.3144 -DE/DX = 0.0 ! ! A32 A(6,18,8) 108.7425 -DE/DX = 0.0 ! ! A33 A(6,18,19) 114.7162 -DE/DX = 0.0 ! ! A34 A(8,18,19) 114.3299 -DE/DX = 0.0 ! ! D1 D(3,1,2,18) -107.8229 -DE/DX = 0.0 ! ! D2 D(16,1,2,18) 3.5528 -DE/DX = 0.0 ! ! D3 D(2,1,16,4) 53.7513 -DE/DX = 0.0 ! ! D4 D(2,1,16,12) -61.9397 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 176.7241 -DE/DX = 0.0 ! ! D6 D(3,1,16,4) 168.5749 -DE/DX = 0.0 ! ! D7 D(3,1,16,12) 52.8839 -DE/DX = 0.0 ! ! D8 D(3,1,16,17) -68.4523 -DE/DX = 0.0 ! ! D9 D(1,2,18,6) -59.7404 -DE/DX = 0.0 ! ! D10 D(1,2,18,8) 57.2583 -DE/DX = 0.0 ! ! D11 D(1,2,18,19) 178.9093 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 0.1445 -DE/DX = 0.0 ! ! D13 D(5,4,6,18) -178.2991 -DE/DX = 0.0 ! ! D14 D(16,4,6,7) -179.4883 -DE/DX = 0.0 ! ! D15 D(16,4,6,18) 2.0682 -DE/DX = 0.0 ! ! D16 D(5,4,16,1) 119.7314 -DE/DX = 0.0 ! ! D17 D(5,4,16,12) -128.9264 -DE/DX = 0.0 ! ! D18 D(5,4,16,17) -0.6844 -DE/DX = 0.0 ! ! D19 D(6,4,16,1) -60.6106 -DE/DX = 0.0 ! ! D20 D(6,4,16,12) 50.7317 -DE/DX = 0.0 ! ! D21 D(6,4,16,17) 178.9737 -DE/DX = 0.0 ! ! D22 D(4,6,18,2) 63.5579 -DE/DX = 0.0 ! ! D23 D(4,6,18,8) -53.1991 -DE/DX = 0.0 ! ! D24 D(4,6,18,19) 177.3723 -DE/DX = 0.0 ! ! D25 D(7,6,18,2) -115.002 -DE/DX = 0.0 ! ! D26 D(7,6,18,8) 128.241 -DE/DX = 0.0 ! ! D27 D(7,6,18,19) -1.1876 -DE/DX = 0.0 ! ! D28 D(12,8,9,10) 0.1258 -DE/DX = 0.0 ! ! D29 D(12,8,9,11) 179.3621 -DE/DX = 0.0 ! ! D30 D(18,8,9,10) -179.7203 -DE/DX = 0.0 ! ! D31 D(18,8,9,11) -0.484 -DE/DX = 0.0 ! ! D32 D(9,8,12,13) -0.7183 -DE/DX = 0.0 ! ! D33 D(9,8,12,16) 179.9451 -DE/DX = 0.0 ! ! D34 D(18,8,12,13) 179.1407 -DE/DX = 0.0 ! ! D35 D(18,8,12,16) -0.1959 -DE/DX = 0.0 ! ! D36 D(9,8,18,2) 114.5963 -DE/DX = 0.0 ! ! D37 D(9,8,18,6) -129.662 -DE/DX = 0.0 ! ! D38 D(9,8,18,19) -0.0199 -DE/DX = 0.0 ! ! D39 D(12,8,18,2) -65.2684 -DE/DX = 0.0 ! ! D40 D(12,8,18,6) 50.4733 -DE/DX = 0.0 ! ! D41 D(12,8,18,19) -179.8846 -DE/DX = 0.0 ! ! D42 D(8,12,13,14) -179.4376 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -0.5263 -DE/DX = 0.0 ! ! D44 D(16,12,13,14) -0.1659 -DE/DX = 0.0 ! ! D45 D(16,12,13,15) 178.7455 -DE/DX = 0.0 ! ! D46 D(8,12,16,1) 61.9116 -DE/DX = 0.0 ! ! D47 D(8,12,16,4) -49.968 -DE/DX = 0.0 ! ! D48 D(8,12,16,17) -178.7355 -DE/DX = 0.0 ! ! D49 D(13,12,16,1) -117.4436 -DE/DX = 0.0 ! ! D50 D(13,12,16,4) 130.6768 -DE/DX = 0.0 ! ! D51 D(13,12,16,17) 1.9093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.233637 -1.380036 -0.476330 2 8 0 -1.835684 0.229307 -0.090978 3 8 0 -1.083400 -2.259676 -0.325262 4 6 0 -4.364694 -0.586047 0.946496 5 1 0 -5.412621 -0.838218 0.840249 6 6 0 -3.874518 0.659655 1.049678 7 1 0 -4.452448 1.571345 1.043131 8 6 0 -1.895897 -0.155350 2.286983 9 6 0 -1.069548 0.278745 3.239086 10 1 0 -0.719612 -0.342844 4.052700 11 1 0 -0.670696 1.282992 3.271928 12 6 0 -2.458869 -1.525421 2.190595 13 6 0 -2.202378 -2.521248 3.042432 14 1 0 -2.618368 -3.513047 2.945242 15 1 0 -1.542353 -2.422292 3.892398 16 6 0 -3.362983 -1.692009 0.992810 17 1 0 -3.805560 -2.701549 0.923015 18 6 0 -2.365808 0.746846 1.148598 19 1 0 -1.962771 1.778650 1.187550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702013 0.000000 3 O 1.455896 2.610719 0.000000 4 C 2.682584 2.852551 3.896831 0.000000 5 H 3.483229 3.847242 4.703308 1.083065 0.000000 6 C 3.030104 2.375530 4.266532 1.342644 2.157138 7 H 3.992810 3.151940 5.282017 2.161337 2.601747 8 C 3.041352 2.409624 3.451400 2.842071 3.863508 9 C 4.232136 3.417417 4.375883 4.106316 5.085697 10 H 4.886732 4.329323 4.793030 4.795235 5.708727 11 H 4.856330 3.711683 5.065629 4.748323 5.735717 12 C 2.680365 2.944997 2.959828 2.462189 3.319689 13 C 3.699328 4.185485 3.558356 3.579604 4.241210 14 H 4.050297 4.882258 3.824037 3.951199 4.403812 15 H 4.544222 4.794195 4.245673 4.473896 5.177246 16 C 1.879128 2.683039 2.693707 1.492891 2.225590 17 H 2.485057 3.674032 3.027144 2.188271 2.462011 18 C 2.679830 1.444101 3.585527 2.411016 3.448272 19 H 3.580386 2.012772 4.401133 3.379222 4.343971 6 7 8 9 10 6 C 0.000000 7 H 1.079455 0.000000 8 C 2.471862 3.326349 0.000000 9 C 3.578612 4.235215 1.333339 0.000000 10 H 4.469516 5.162915 2.129919 1.082033 0.000000 11 H 3.948598 4.399129 2.130742 1.081052 1.804256 12 C 2.842589 3.857589 1.484360 2.506903 2.809081 13 C 4.109169 5.080290 2.502421 3.026870 2.822177 14 H 4.752107 5.730002 3.497056 4.106444 3.857710 15 H 4.797755 5.704044 2.800246 2.818859 2.242031 16 C 2.407328 3.440777 2.487679 3.766892 4.262696 17 H 3.364297 4.323253 3.462709 4.661770 4.988134 18 C 1.514462 2.246105 1.526661 2.503907 3.511579 19 H 2.219445 2.502464 2.225664 2.693764 3.775614 11 12 13 14 15 11 H 0.000000 12 C 3.500575 0.000000 13 C 4.107428 1.335323 0.000000 14 H 5.186727 2.132039 1.079888 0.000000 15 H 3.856670 2.130848 1.080679 1.801294 0.000000 16 C 4.614480 1.509921 2.497117 2.771754 3.500803 17 H 5.587605 2.191714 2.663574 2.481402 3.743971 18 C 2.769366 2.501523 3.780709 4.630163 4.271997 19 H 2.501952 3.488424 4.689043 5.614388 5.014067 16 17 18 19 16 C 0.000000 17 H 1.104498 0.000000 18 C 2.639440 3.743688 0.000000 19 H 3.747532 4.851602 1.108412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630259 0.256063 -0.297896 2 8 0 0.788020 -0.977087 -1.114488 3 8 0 1.561580 1.514833 -1.026192 4 6 0 0.348262 -0.987067 1.703944 5 1 0 0.656148 -1.173335 2.725482 6 6 0 -0.141582 -1.911130 0.862010 7 1 0 -0.296119 -2.955587 1.086625 8 6 0 -1.376499 -0.187710 -0.408778 9 6 0 -2.510792 -0.084663 -1.101998 10 1 0 -3.172990 0.768602 -1.036984 11 1 0 -2.858062 -0.838042 -1.795177 12 6 0 -0.850895 0.822973 0.542844 13 6 0 -1.439314 1.987576 0.826655 14 1 0 -1.031489 2.710690 1.517266 15 1 0 -2.366107 2.311778 0.375196 16 6 0 0.458763 0.400463 1.164248 17 1 0 0.848599 1.134994 1.891167 18 6 0 -0.461100 -1.403593 -0.528641 19 1 0 -0.821974 -2.179171 -1.233500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574670 1.1202010 0.9689496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11266 -1.03892 -1.01201 -0.98350 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63746 -0.61302 -0.59766 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51910 -0.50481 -0.49426 Alpha occ. eigenvalues -- -0.47267 -0.46708 -0.45290 -0.43332 -0.40922 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00170 0.01788 0.03447 0.04163 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11652 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22385 0.22819 Alpha virt. eigenvalues -- 0.23228 0.23516 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822509 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572398 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095631 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250197 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.835798 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.311862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.912380 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360030 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839190 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837235 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.414671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821081 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843448 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.851072 Mulliken charges: 1 1 S 1.177491 2 O -0.572398 3 O -0.652766 4 C -0.095631 5 H 0.149665 6 C -0.250197 7 H 0.164202 8 C -0.047025 9 C -0.311862 10 H 0.160710 11 H 0.156916 12 C 0.087620 13 C -0.360030 14 H 0.160810 15 H 0.162765 16 C -0.414671 17 H 0.178919 18 C 0.156552 19 H 0.148928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177491 2 O -0.572398 3 O -0.652766 4 C 0.054035 6 C -0.085995 8 C -0.047025 9 C 0.005764 12 C 0.087620 13 C -0.036455 16 C -0.235752 18 C 0.305481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7586 Y= -1.5134 Z= 3.5022 Tot= 3.8899 N-N= 3.528275988103D+02 E-N=-6.337272046043D+02 KE=-3.453673466333D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|S,-2.2336372449,-1.3800356096,-0.4 763300029|O,-1.8356838928,0.2293073992,-0.0909783508|O,-1.0834002862,- 2.2596756452,-0.3252622498|C,-4.3646942936,-0.5860469558,0.946495503|H ,-5.4126209108,-0.8382179133,0.8402488747|C,-3.8745184885,0.6596554306 ,1.0496783438|H,-4.4524479968,1.5713451088,1.0431307981|C,-1.895896956 5,-0.1553496728,2.2869831089|C,-1.0695476773,0.2787453153,3.2390863271 |H,-0.719612277,-0.3428439524,4.0526995536|H,-0.6706956906,1.282991951 1,3.2719282119|C,-2.4588691838,-1.5254209302,2.1905950461|C,-2.2023777 429,-2.5212484892,3.0424320072|H,-2.6183679459,-3.5130471061,2.9452418 353|H,-1.5423527696,-2.4222924564,3.8923977774|C,-3.3629829395,-1.6920 089719,0.9928097702|H,-3.8055598758,-2.7015489734,0.9230154402|C,-2.36 58077594,0.7468462027,1.1485979575|H,-1.9627706683,1.7786504688,1.1875 503687||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=5.252e-0 09|RMSF=1.508e-005|Dipole=-1.4472227,0.1581695,0.4718482|PG=C01 [X(C8H 8O2S1)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:39:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.2336372449,-1.3800356096,-0.4763300029 O,0,-1.8356838928,0.2293073992,-0.0909783508 O,0,-1.0834002862,-2.2596756452,-0.3252622498 C,0,-4.3646942936,-0.5860469558,0.946495503 H,0,-5.4126209108,-0.8382179133,0.8402488747 C,0,-3.8745184885,0.6596554306,1.0496783438 H,0,-4.4524479968,1.5713451088,1.0431307981 C,0,-1.8958969565,-0.1553496728,2.2869831089 C,0,-1.0695476773,0.2787453153,3.2390863271 H,0,-0.719612277,-0.3428439524,4.0526995536 H,0,-0.6706956906,1.2829919511,3.2719282119 C,0,-2.4588691838,-1.5254209302,2.1905950461 C,0,-2.2023777429,-2.5212484892,3.0424320072 H,0,-2.6183679459,-3.5130471061,2.9452418353 H,0,-1.5423527696,-2.4222924564,3.8923977774 C,0,-3.3629829395,-1.6920089719,0.9928097702 H,0,-3.8055598758,-2.7015489734,0.9230154402 C,0,-2.3658077594,0.7468462027,1.1485979575 H,0,-1.9627706683,1.7786504688,1.1875503687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.702 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4559 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(2,18) 1.4441 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3426 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.4929 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(6,18) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.4844 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.5267 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.082 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3353 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5099 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.1084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2893 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 96.9204 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 107.0608 calculate D2E/DX2 analytically ! ! A4 A(1,2,18) 116.5757 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 125.2256 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 118.6708 calculate D2E/DX2 analytically ! ! A7 A(6,4,16) 116.1026 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 125.9922 calculate D2E/DX2 analytically ! ! A9 A(4,6,18) 114.9692 calculate D2E/DX2 analytically ! ! A10 A(7,6,18) 119.0209 calculate D2E/DX2 analytically ! ! A11 A(9,8,12) 125.5862 calculate D2E/DX2 analytically ! ! A12 A(9,8,18) 122.0615 calculate D2E/DX2 analytically ! ! A13 A(12,8,18) 112.3522 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 123.3903 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 123.5587 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 113.0471 calculate D2E/DX2 analytically ! ! A17 A(8,12,13) 125.0341 calculate D2E/DX2 analytically ! ! A18 A(8,12,16) 112.3613 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 122.6012 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 123.6087 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 123.4193 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 112.9642 calculate D2E/DX2 analytically ! ! A23 A(1,16,4) 104.8337 calculate D2E/DX2 analytically ! ! A24 A(1,16,12) 104.0057 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 110.0698 calculate D2E/DX2 analytically ! ! A26 A(4,16,12) 110.1605 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 113.9726 calculate D2E/DX2 analytically ! ! A28 A(12,16,17) 113.0109 calculate D2E/DX2 analytically ! ! A29 A(2,18,6) 106.7983 calculate D2E/DX2 analytically ! ! A30 A(2,18,8) 108.3777 calculate D2E/DX2 analytically ! ! A31 A(2,18,19) 103.3144 calculate D2E/DX2 analytically ! ! A32 A(6,18,8) 108.7425 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 114.7162 calculate D2E/DX2 analytically ! ! A34 A(8,18,19) 114.3299 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,18) -107.8229 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,18) 3.5528 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,4) 53.7513 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,12) -61.9397 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 176.7241 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,4) 168.5749 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,12) 52.8839 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,17) -68.4523 calculate D2E/DX2 analytically ! ! D9 D(1,2,18,6) -59.7404 calculate D2E/DX2 analytically ! ! D10 D(1,2,18,8) 57.2583 calculate D2E/DX2 analytically ! ! D11 D(1,2,18,19) 178.9093 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.1445 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,18) -178.2991 calculate D2E/DX2 analytically ! ! D14 D(16,4,6,7) -179.4883 calculate D2E/DX2 analytically ! ! D15 D(16,4,6,18) 2.0682 calculate D2E/DX2 analytically ! ! D16 D(5,4,16,1) 119.7314 calculate D2E/DX2 analytically ! ! D17 D(5,4,16,12) -128.9264 calculate D2E/DX2 analytically ! ! D18 D(5,4,16,17) -0.6844 calculate D2E/DX2 analytically ! ! D19 D(6,4,16,1) -60.6106 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 50.7317 calculate D2E/DX2 analytically ! ! D21 D(6,4,16,17) 178.9737 calculate D2E/DX2 analytically ! ! D22 D(4,6,18,2) 63.5579 calculate D2E/DX2 analytically ! ! D23 D(4,6,18,8) -53.1991 calculate D2E/DX2 analytically ! ! D24 D(4,6,18,19) 177.3723 calculate D2E/DX2 analytically ! ! D25 D(7,6,18,2) -115.002 calculate D2E/DX2 analytically ! ! D26 D(7,6,18,8) 128.241 calculate D2E/DX2 analytically ! ! D27 D(7,6,18,19) -1.1876 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,10) 0.1258 calculate D2E/DX2 analytically ! ! D29 D(12,8,9,11) 179.3621 calculate D2E/DX2 analytically ! ! D30 D(18,8,9,10) -179.7203 calculate D2E/DX2 analytically ! ! D31 D(18,8,9,11) -0.484 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,13) -0.7183 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,16) 179.9451 calculate D2E/DX2 analytically ! ! D34 D(18,8,12,13) 179.1407 calculate D2E/DX2 analytically ! ! D35 D(18,8,12,16) -0.1959 calculate D2E/DX2 analytically ! ! D36 D(9,8,18,2) 114.5963 calculate D2E/DX2 analytically ! ! D37 D(9,8,18,6) -129.662 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,19) -0.0199 calculate D2E/DX2 analytically ! ! D39 D(12,8,18,2) -65.2684 calculate D2E/DX2 analytically ! ! D40 D(12,8,18,6) 50.4733 calculate D2E/DX2 analytically ! ! D41 D(12,8,18,19) -179.8846 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,14) -179.4376 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -0.5263 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,14) -0.1659 calculate D2E/DX2 analytically ! ! D45 D(16,12,13,15) 178.7455 calculate D2E/DX2 analytically ! ! D46 D(8,12,16,1) 61.9116 calculate D2E/DX2 analytically ! ! D47 D(8,12,16,4) -49.968 calculate D2E/DX2 analytically ! ! D48 D(8,12,16,17) -178.7355 calculate D2E/DX2 analytically ! ! D49 D(13,12,16,1) -117.4436 calculate D2E/DX2 analytically ! ! D50 D(13,12,16,4) 130.6768 calculate D2E/DX2 analytically ! ! D51 D(13,12,16,17) 1.9093 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 16 0 -2.233637 -1.380036 -0.476330 2 8 0 -1.835684 0.229307 -0.090978 3 8 0 -1.083400 -2.259676 -0.325262 4 6 0 -4.364694 -0.586047 0.946496 5 1 0 -5.412621 -0.838218 0.840249 6 6 0 -3.874518 0.659655 1.049678 7 1 0 -4.452448 1.571345 1.043131 8 6 0 -1.895897 -0.155350 2.286983 9 6 0 -1.069548 0.278745 3.239086 10 1 0 -0.719612 -0.342844 4.052700 11 1 0 -0.670696 1.282992 3.271928 12 6 0 -2.458869 -1.525421 2.190595 13 6 0 -2.202378 -2.521248 3.042432 14 1 0 -2.618368 -3.513047 2.945242 15 1 0 -1.542353 -2.422292 3.892398 16 6 0 -3.362983 -1.692009 0.992810 17 1 0 -3.805560 -2.701549 0.923015 18 6 0 -2.365808 0.746846 1.148598 19 1 0 -1.962771 1.778650 1.187550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702013 0.000000 3 O 1.455896 2.610719 0.000000 4 C 2.682584 2.852551 3.896831 0.000000 5 H 3.483229 3.847242 4.703308 1.083065 0.000000 6 C 3.030104 2.375530 4.266532 1.342644 2.157138 7 H 3.992810 3.151940 5.282017 2.161337 2.601747 8 C 3.041352 2.409624 3.451400 2.842071 3.863508 9 C 4.232136 3.417417 4.375883 4.106316 5.085697 10 H 4.886732 4.329323 4.793030 4.795235 5.708727 11 H 4.856330 3.711683 5.065629 4.748323 5.735717 12 C 2.680365 2.944997 2.959828 2.462189 3.319689 13 C 3.699328 4.185485 3.558356 3.579604 4.241210 14 H 4.050297 4.882258 3.824037 3.951199 4.403812 15 H 4.544222 4.794195 4.245673 4.473896 5.177246 16 C 1.879128 2.683039 2.693707 1.492891 2.225590 17 H 2.485057 3.674032 3.027144 2.188271 2.462011 18 C 2.679830 1.444101 3.585527 2.411016 3.448272 19 H 3.580386 2.012772 4.401133 3.379222 4.343971 6 7 8 9 10 6 C 0.000000 7 H 1.079455 0.000000 8 C 2.471862 3.326349 0.000000 9 C 3.578612 4.235215 1.333339 0.000000 10 H 4.469516 5.162915 2.129919 1.082033 0.000000 11 H 3.948598 4.399129 2.130742 1.081052 1.804256 12 C 2.842589 3.857589 1.484360 2.506903 2.809081 13 C 4.109169 5.080290 2.502421 3.026870 2.822177 14 H 4.752107 5.730002 3.497056 4.106444 3.857710 15 H 4.797755 5.704044 2.800246 2.818859 2.242031 16 C 2.407328 3.440777 2.487679 3.766892 4.262696 17 H 3.364297 4.323253 3.462709 4.661770 4.988134 18 C 1.514462 2.246105 1.526661 2.503907 3.511579 19 H 2.219445 2.502464 2.225664 2.693764 3.775614 11 12 13 14 15 11 H 0.000000 12 C 3.500575 0.000000 13 C 4.107428 1.335323 0.000000 14 H 5.186727 2.132039 1.079888 0.000000 15 H 3.856670 2.130848 1.080679 1.801294 0.000000 16 C 4.614480 1.509921 2.497117 2.771754 3.500803 17 H 5.587605 2.191714 2.663574 2.481402 3.743971 18 C 2.769366 2.501523 3.780709 4.630163 4.271997 19 H 2.501952 3.488424 4.689043 5.614388 5.014067 16 17 18 19 16 C 0.000000 17 H 1.104498 0.000000 18 C 2.639440 3.743688 0.000000 19 H 3.747532 4.851602 1.108412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630259 0.256063 -0.297896 2 8 0 0.788020 -0.977087 -1.114488 3 8 0 1.561580 1.514833 -1.026192 4 6 0 0.348262 -0.987067 1.703944 5 1 0 0.656148 -1.173335 2.725482 6 6 0 -0.141582 -1.911130 0.862010 7 1 0 -0.296119 -2.955587 1.086625 8 6 0 -1.376499 -0.187710 -0.408778 9 6 0 -2.510792 -0.084663 -1.101998 10 1 0 -3.172990 0.768602 -1.036984 11 1 0 -2.858062 -0.838042 -1.795177 12 6 0 -0.850895 0.822973 0.542844 13 6 0 -1.439314 1.987576 0.826655 14 1 0 -1.031489 2.710690 1.517266 15 1 0 -2.366107 2.311778 0.375196 16 6 0 0.458763 0.400463 1.164248 17 1 0 0.848599 1.134994 1.891167 18 6 0 -0.461100 -1.403593 -0.528641 19 1 0 -0.821974 -2.179171 -1.233500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574670 1.1202010 0.9689496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8275988103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Exo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588243555E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11266 -1.03892 -1.01201 -0.98350 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63746 -0.61302 -0.59766 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51910 -0.50481 -0.49426 Alpha occ. eigenvalues -- -0.47267 -0.46708 -0.45290 -0.43332 -0.40922 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00170 0.01788 0.03447 0.04163 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11652 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22385 0.22819 Alpha virt. eigenvalues -- 0.23228 0.23516 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822509 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572398 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095631 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250198 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.835798 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.311862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.912380 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360030 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839190 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837235 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.414671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821081 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843448 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.851072 Mulliken charges: 1 1 S 1.177491 2 O -0.572398 3 O -0.652766 4 C -0.095631 5 H 0.149665 6 C -0.250198 7 H 0.164202 8 C -0.047025 9 C -0.311862 10 H 0.160710 11 H 0.156916 12 C 0.087620 13 C -0.360030 14 H 0.160810 15 H 0.162765 16 C -0.414671 17 H 0.178919 18 C 0.156552 19 H 0.148928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177491 2 O -0.572398 3 O -0.652766 4 C 0.054035 6 C -0.085995 8 C -0.047025 9 C 0.005764 12 C 0.087620 13 C -0.036455 16 C -0.235752 18 C 0.305481 APT charges: 1 1 S 1.409627 2 O -0.772882 3 O -0.714715 4 C -0.051549 5 H 0.173199 6 C -0.365533 7 H 0.202677 8 C -0.046595 9 C -0.393510 10 H 0.170134 11 H 0.202114 12 C 0.177609 13 C -0.468644 14 H 0.205925 15 H 0.175449 16 C -0.547314 17 H 0.170826 18 C 0.368512 19 H 0.104677 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.409627 2 O -0.772882 3 O -0.714715 4 C 0.121651 6 C -0.162856 8 C -0.046595 9 C -0.021262 12 C 0.177609 13 C -0.087270 16 C -0.376487 18 C 0.473189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7586 Y= -1.5134 Z= 3.5022 Tot= 3.8899 N-N= 3.528275988103D+02 E-N=-6.337272046193D+02 KE=-3.453673466363D+01 Exact polarizability: 89.209 7.521 110.068 9.843 12.780 79.764 Approx polarizability: 63.295 7.859 92.930 10.010 9.835 63.843 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 --- -1.3127 -0.1732 -0.0734 0.1384 0.7398 1.7623 Low frequencies --- 55.7490 111.1510 177.5555 Diagonal vibrational polarizability: 31.2374499 11.5884332 24.4108833 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 -- 55.7489 111.1510 177.5555 Red. masses -- 4.0871 6.3248 5.3445 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3193 4.3221 4.9864 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 2 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 3 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 4 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 5 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 6 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 7 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 8 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 9 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 10 1 -0.26 -0.23 0.33 -0.12 -0.08 0.02 -0.21 -0.15 0.36 11 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 12 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 13 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 14 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 15 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 16 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 17 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 18 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 19 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 4 5 6 A A A Frequencies -- 226.4291 293.3220 302.7404 Red. masses -- 7.0806 6.4265 3.2771 Frc consts -- 0.2139 0.3258 0.1770 IR Inten -- 14.5927 5.3066 5.4870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 2 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 3 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 4 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 5 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 0.32 -0.10 -0.14 6 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 7 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 8 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 -0.03 -0.03 -0.01 9 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 0.22 0.09 10 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 11 1 0.10 0.15 -0.14 0.13 -0.16 -0.15 -0.27 0.38 0.03 12 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 13 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 -0.13 -0.08 -0.15 14 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 15 1 0.06 0.11 -0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 16 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 17 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 -0.05 -0.02 0.03 18 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 19 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 7 8 9 A A A Frequencies -- 345.4546 363.7040 392.4462 Red. masses -- 3.5130 6.8692 2.6573 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.9028 35.0361 2.5134 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 2 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 3 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 4 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 7 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 8 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 9 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 10 1 -0.20 -0.18 -0.20 -0.01 0.10 -0.14 0.10 0.27 0.14 11 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 0.00 12 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 13 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.05 0.08 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 16 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 -0.06 0.02 -0.06 17 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 18 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 19 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 10 11 12 A A A Frequencies -- 445.4592 470.6304 512.3028 Red. masses -- 3.3237 2.9844 3.6101 Frc consts -- 0.3886 0.3895 0.5582 IR Inten -- 12.1828 7.9540 10.0189 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 -0.04 0.03 0.10 2 8 0.07 0.00 0.05 0.08 -0.06 -0.11 -0.05 -0.03 -0.04 3 8 -0.05 0.01 0.02 0.03 -0.01 0.01 -0.01 -0.01 0.02 4 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 0.05 -0.21 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 0.02 0.13 -0.20 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 -0.09 -0.08 -0.03 7 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 -0.24 -0.01 0.19 8 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 0.08 -0.11 0.12 9 6 -0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 0.07 10 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 0.31 0.14 -0.04 11 1 0.23 0.23 -0.39 0.19 0.27 -0.37 0.02 -0.01 0.14 12 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 0.02 0.09 -0.05 13 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 -0.01 0.06 0.03 14 1 0.29 0.29 -0.42 0.18 0.01 -0.13 0.24 0.22 -0.28 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 -0.28 -0.13 0.45 16 6 -0.02 0.00 -0.08 0.01 0.05 0.05 0.04 0.10 -0.14 17 1 0.04 0.02 -0.13 0.01 0.11 -0.02 0.01 0.04 -0.04 18 6 0.01 0.04 0.00 0.07 0.02 -0.10 0.01 -0.16 -0.05 19 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 -0.02 -0.10 -0.08 13 14 15 A A A Frequencies -- 562.0292 614.5524 618.2612 Red. masses -- 2.7415 1.8398 1.2969 Frc consts -- 0.5102 0.4094 0.2921 IR Inten -- 9.0197 6.2464 5.0942 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 2 8 0.02 0.05 -0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 3 8 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.06 -0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 5 1 0.24 0.02 -0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 6 6 -0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 7 1 -0.32 -0.02 0.19 0.08 0.04 0.01 0.10 -0.07 0.03 8 6 0.05 -0.04 -0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 9 6 0.03 0.02 0.04 0.04 -0.01 0.01 0.01 0.00 0.01 10 1 0.14 0.11 0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 11 1 -0.12 0.08 0.07 0.03 -0.01 0.00 0.34 0.29 -0.47 12 6 -0.16 0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 13 6 -0.06 0.12 0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 14 1 -0.16 -0.16 0.38 -0.28 -0.29 0.46 -0.07 -0.05 0.09 15 1 0.21 0.48 -0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 16 6 -0.14 -0.06 -0.07 0.04 0.10 0.02 0.02 0.00 -0.04 17 1 -0.14 -0.04 -0.08 0.06 0.10 0.00 0.00 -0.02 -0.02 18 6 0.10 -0.04 0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 19 1 0.13 -0.06 0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 630.5397 698.0625 751.2933 Red. masses -- 6.4442 3.5343 4.7976 Frc consts -- 1.5095 1.0147 1.5955 IR Inten -- 59.8013 47.4245 3.1277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 2 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 3 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 4 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 5 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 7 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 8 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 9 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 10 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 11 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 12 6 0.00 0.02 -0.06 -0.03 -0.02 -0.01 0.18 0.17 -0.28 13 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 14 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 17 1 -0.04 0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 18 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 19 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 19 20 21 A A A Frequencies -- 821.3492 837.5844 864.4599 Red. masses -- 2.3191 3.9210 1.8647 Frc consts -- 0.9218 1.6207 0.8210 IR Inten -- 14.0439 3.1050 15.1171 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 3 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 -0.07 0.01 0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 5 1 0.52 -0.03 -0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 6 -0.09 0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 0.51 -0.06 -0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 8 6 0.06 0.00 0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 9 6 0.12 0.00 0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 10 1 0.12 0.00 0.01 0.22 0.07 0.18 0.06 0.06 0.07 11 1 0.20 -0.07 0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 12 6 -0.02 -0.06 -0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 13 6 0.02 -0.08 -0.04 -0.08 0.10 0.00 0.00 0.09 0.05 14 1 0.13 -0.20 0.02 0.02 0.01 0.05 -0.26 0.27 0.00 15 1 0.05 0.03 0.01 -0.08 0.25 0.14 -0.02 -0.13 -0.12 16 6 -0.07 -0.08 -0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 17 1 -0.06 0.03 -0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 18 6 -0.05 0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 19 1 -0.12 0.14 -0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 22 23 24 A A A Frequencies -- 932.0385 948.8017 966.8675 Red. masses -- 1.7889 1.5848 1.5875 Frc consts -- 0.9156 0.8405 0.8744 IR Inten -- 7.2804 9.8345 3.2023 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 8 0.02 0.03 0.01 -0.03 -0.01 0.02 0.03 0.02 -0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.02 0.04 -0.03 0.03 -0.01 0.14 -0.02 -0.05 5 1 0.18 0.05 -0.01 0.13 0.10 -0.05 -0.63 0.19 0.23 6 6 0.05 0.02 0.00 0.06 0.01 -0.03 -0.12 0.04 0.05 7 1 -0.13 0.10 0.26 -0.30 0.08 0.03 0.53 -0.09 -0.12 8 6 -0.01 0.05 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 9 6 -0.03 0.12 0.05 0.02 -0.06 -0.02 0.01 0.01 0.01 10 1 -0.41 -0.20 -0.38 0.21 0.09 0.19 -0.02 -0.01 -0.03 11 1 0.47 -0.26 0.15 -0.21 0.13 -0.07 0.06 -0.02 0.01 12 6 0.02 0.00 0.00 0.03 -0.01 0.01 0.01 0.00 -0.01 13 6 0.04 0.00 0.02 0.11 0.00 0.08 0.04 0.01 0.03 14 1 -0.11 0.10 -0.02 -0.36 0.33 -0.06 -0.14 0.13 -0.02 15 1 0.00 -0.18 -0.08 0.04 -0.52 -0.26 0.01 -0.19 -0.09 16 6 -0.08 -0.05 -0.03 -0.12 -0.02 -0.05 -0.06 -0.02 -0.01 17 1 -0.12 0.01 -0.05 -0.26 0.02 0.01 -0.26 0.00 0.09 18 6 -0.03 -0.15 -0.09 0.00 0.05 0.01 -0.02 -0.02 0.00 19 1 0.11 -0.15 -0.11 -0.09 0.07 0.03 0.05 -0.03 -0.01 25 26 27 A A A Frequencies -- 1029.6076 1035.8280 1041.9772 Red. masses -- 1.3844 3.1524 1.4130 Frc consts -- 0.8647 1.9928 0.9039 IR Inten -- 14.9322 67.6103 131.7882 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 0.20 0.08 -0.08 -0.04 -0.01 0.02 3 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 -0.09 0.04 0.03 0.02 -0.05 -0.03 6 6 0.01 0.01 0.00 0.05 0.00 -0.01 -0.01 0.02 -0.01 7 1 -0.01 0.01 0.04 -0.09 0.11 0.44 0.01 -0.01 -0.12 8 6 -0.01 0.00 0.02 0.03 0.06 -0.01 0.02 0.01 -0.04 9 6 0.03 0.02 -0.04 -0.02 -0.10 0.04 -0.08 -0.05 0.12 10 1 -0.08 -0.08 0.15 0.32 0.20 -0.06 0.28 0.27 -0.52 11 1 -0.10 -0.07 0.13 0.00 0.26 -0.33 0.37 0.26 -0.45 12 6 0.03 0.02 -0.04 0.02 0.00 0.02 0.00 0.01 -0.01 13 6 -0.09 -0.07 0.12 -0.01 -0.02 -0.03 -0.02 -0.02 0.04 14 1 0.34 0.28 -0.50 0.08 -0.10 0.02 0.08 0.11 -0.15 15 1 0.34 0.30 -0.49 -0.03 0.05 0.08 0.10 0.07 -0.16 16 6 0.01 -0.01 -0.01 -0.04 -0.06 0.01 0.01 0.01 -0.01 17 1 -0.05 -0.04 0.06 0.15 -0.06 -0.09 -0.06 -0.03 0.06 18 6 -0.03 -0.01 0.01 -0.29 -0.08 0.07 0.06 0.01 0.01 19 1 -0.03 0.01 0.00 -0.45 0.13 -0.01 0.09 -0.11 0.11 28 29 30 A A A Frequencies -- 1060.8661 1073.9912 1091.9105 Red. masses -- 2.0663 2.3484 1.9637 Frc consts -- 1.3702 1.5959 1.3794 IR Inten -- 9.5325 139.0826 118.4969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 0.09 -0.04 2 8 0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 3 8 0.00 -0.10 0.05 -0.01 0.18 -0.10 0.00 -0.15 0.09 4 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 0.03 -0.04 0.03 5 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 -0.11 -0.17 0.04 6 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 -0.01 -0.04 -0.01 7 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 -0.11 -0.06 -0.20 8 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 0.01 -0.01 -0.01 9 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 0.01 0.01 10 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 -0.02 -0.01 -0.03 11 1 0.01 -0.08 0.10 0.10 -0.08 0.08 0.05 -0.01 -0.01 12 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 -0.03 13 6 0.00 0.01 -0.01 0.03 0.01 0.02 0.01 -0.01 0.03 14 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 0.01 0.08 -0.08 15 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 -0.06 -0.09 16 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 -0.06 0.06 0.04 17 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 0.45 0.43 -0.64 18 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 -0.03 -0.02 0.02 19 1 0.02 -0.44 0.60 0.10 -0.26 0.33 -0.11 0.02 0.03 31 32 33 A A A Frequencies -- 1118.4516 1145.9254 1195.4991 Red. masses -- 1.7409 1.1684 1.4624 Frc consts -- 1.2831 0.9040 1.2315 IR Inten -- 52.3352 3.5698 6.2117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.06 0.03 -0.02 0.02 0.01 0.00 0.01 0.02 0.01 3 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.02 -0.06 0.08 0.01 -0.01 0.00 0.00 0.02 0.00 5 1 0.09 -0.08 0.03 0.12 0.62 0.08 0.04 0.10 0.00 6 6 0.00 -0.04 0.00 0.01 -0.02 0.02 -0.01 0.00 0.02 7 1 -0.17 -0.10 -0.39 -0.22 -0.09 -0.51 -0.01 -0.01 -0.09 8 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.03 -0.12 -0.05 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 10 1 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.12 -0.06 -0.12 11 1 0.04 -0.03 0.03 0.01 -0.01 0.01 0.15 -0.09 0.05 12 6 -0.05 -0.02 0.00 0.05 0.01 0.04 -0.09 -0.02 -0.07 13 6 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.03 14 1 -0.12 0.07 0.03 0.06 -0.06 0.01 -0.15 0.14 -0.01 15 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 16 6 0.14 0.10 -0.06 -0.05 0.03 0.01 0.04 0.00 0.04 17 1 -0.73 0.29 0.21 0.22 -0.21 0.10 0.32 -0.32 0.18 18 6 -0.08 -0.03 0.01 -0.06 0.01 -0.03 0.03 0.01 -0.01 19 1 -0.16 -0.04 0.08 0.12 -0.30 0.22 -0.70 0.30 0.05 34 35 36 A A A Frequencies -- 1198.6588 1225.3038 1258.0432 Red. masses -- 1.4972 2.2706 1.8267 Frc consts -- 1.2674 2.0086 1.7034 IR Inten -- 20.3244 13.9475 41.9659 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.04 0.04 -0.01 0.01 0.00 0.01 0.01 0.00 3 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 4 6 0.00 -0.03 0.00 0.01 0.02 0.01 0.02 -0.04 0.07 5 1 0.03 0.02 0.00 0.04 0.13 0.01 -0.14 -0.61 0.00 6 6 -0.03 -0.02 0.01 -0.03 0.08 -0.06 0.01 -0.01 0.06 7 1 0.11 -0.01 0.16 -0.12 -0.03 -0.54 -0.01 -0.02 -0.02 8 6 -0.03 0.06 0.05 -0.02 0.09 0.02 -0.01 0.04 0.02 9 6 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.00 -0.01 -0.01 10 1 0.03 0.02 0.01 -0.10 -0.05 -0.05 0.02 0.01 0.01 11 1 -0.14 0.06 -0.03 -0.23 0.14 -0.08 -0.06 0.04 -0.01 12 6 0.04 0.01 0.02 0.06 0.01 0.05 0.01 0.00 0.02 13 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.02 -0.02 0.00 14 1 0.07 -0.07 0.01 0.13 -0.12 0.01 0.17 -0.16 0.04 15 1 0.00 0.05 0.02 0.00 0.02 0.02 0.02 -0.21 -0.13 16 6 -0.02 0.00 0.00 -0.05 -0.01 -0.03 -0.08 0.19 -0.13 17 1 -0.13 0.21 -0.16 -0.06 -0.02 0.01 0.27 -0.47 0.34 18 6 0.10 -0.02 -0.13 0.13 -0.21 0.13 -0.01 -0.02 -0.05 19 1 -0.62 -0.29 0.58 -0.33 0.45 -0.35 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 1311.3219 1312.6968 1330.4640 Red. masses -- 2.2540 2.4289 1.1566 Frc consts -- 2.2836 2.4660 1.2062 IR Inten -- 16.4211 0.2562 18.1709 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 10 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 11 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 12 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 13 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 17 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 18 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 19 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1350.8148 1736.9577 1790.8098 Red. masses -- 1.4492 8.5737 9.7421 Frc consts -- 1.5580 15.2404 18.4078 IR Inten -- 40.1972 6.4346 6.4698 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 5 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 8 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 9 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.12 10 1 0.22 0.20 0.26 0.00 0.00 0.00 -0.08 0.11 0.01 11 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 12 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 13 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 14 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 15 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 16 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 17 1 -0.14 0.11 -0.06 0.02 -0.16 0.17 -0.09 0.07 -0.03 18 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 19 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 43 44 45 A A A Frequencies -- 1803.3985 2705.4902 2720.2217 Red. masses -- 9.9225 1.0676 1.0705 Frc consts -- 19.0132 4.6041 4.6669 IR Inten -- 0.4942 55.5909 39.9262 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.10 6 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.01 0.05 -0.01 0.00 0.02 0.00 8 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.42 0.03 -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.16 0.22 0.02 -0.04 0.04 0.00 0.02 -0.02 0.00 11 1 -0.10 -0.18 -0.18 0.03 0.06 0.06 -0.01 -0.01 -0.01 12 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 17 1 0.03 -0.06 -0.01 -0.02 -0.03 -0.03 0.34 0.63 0.62 18 6 -0.03 0.03 -0.01 0.02 0.05 0.05 0.00 0.00 0.00 19 1 0.09 -0.04 0.03 -0.34 -0.70 -0.62 -0.02 -0.03 -0.03 46 47 48 A A A Frequencies -- 2723.7180 2729.3871 2757.8323 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7990 4.8050 IR Inten -- 78.8743 75.8714 100.4647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 5 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 11 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 14 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 17 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 2772.9904 2781.0495 2789.7339 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.4495 169.5233 124.1970 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 10 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 11 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 14 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 15 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.491781611.087011862.57492 X 0.99516 -0.07482 0.06374 Y 0.07152 0.99605 0.05260 Z -0.06742 -0.04778 0.99658 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06515 0.05376 0.04650 Rotational constants (GHZ): 1.35747 1.12020 0.96895 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.21 159.92 255.46 325.78 422.02 (Kelvin) 435.58 497.03 523.29 564.64 640.92 677.13 737.09 808.63 884.20 889.54 907.20 1004.35 1080.94 1181.74 1205.10 1243.76 1340.99 1365.11 1391.11 1481.37 1490.32 1499.17 1526.35 1545.23 1571.01 1609.20 1648.73 1720.05 1724.60 1762.94 1810.04 1886.70 1888.68 1914.24 1943.52 2499.09 2576.57 2594.68 3892.59 3913.79 3918.82 3926.97 3967.90 3989.71 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.446 Vibration 1 0.596 1.975 4.602 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143681D-45 -45.842599 -105.556486 Total V=0 0.104686D+17 16.019890 36.887160 Vib (Bot) 0.234737D-59 -59.629419 -137.301812 Vib (Bot) 1 0.370593D+01 0.568897 1.309934 Vib (Bot) 2 0.184219D+01 0.265335 0.610956 Vib (Bot) 3 0.113215D+01 0.053903 0.124117 Vib (Bot) 4 0.871195D+00 -0.059884 -0.137889 Vib (Bot) 5 0.650771D+00 -0.186572 -0.429597 Vib (Bot) 6 0.627212D+00 -0.202586 -0.466471 Vib (Bot) 7 0.535646D+00 -0.271122 -0.624282 Vib (Bot) 8 0.502708D+00 -0.298684 -0.687745 Vib (Bot) 9 0.456664D+00 -0.340403 -0.783806 Vib (Bot) 10 0.386382D+00 -0.412983 -0.950928 Vib (Bot) 11 0.358210D+00 -0.445862 -1.026635 Vib (Bot) 12 0.317293D+00 -0.498539 -1.147930 Vib (Bot) 13 0.275991D+00 -0.559105 -1.287386 Vib (Bot) 14 0.239330D+00 -0.621003 -1.429912 Vib (Bot) 15 0.236969D+00 -0.625308 -1.439824 Vib (V=0) 0.171029D+03 2.233070 5.141834 Vib (V=0) 1 0.423951D+01 0.627315 1.444447 Vib (V=0) 2 0.240884D+01 0.381808 0.879145 Vib (V=0) 3 0.173764D+01 0.239960 0.552529 Vib (V=0) 4 0.150448D+01 0.177387 0.408448 Vib (V=0) 5 0.132067D+01 0.120795 0.278141 Vib (V=0) 6 0.130212D+01 0.114651 0.263993 Vib (V=0) 7 0.123275D+01 0.090874 0.209244 Vib (V=0) 8 0.120902D+01 0.082435 0.189814 Vib (V=0) 9 0.117716D+01 0.070835 0.163103 Vib (V=0) 10 0.113190D+01 0.053806 0.123893 Vib (V=0) 11 0.111507D+01 0.047303 0.108920 Vib (V=0) 12 0.109218D+01 0.038293 0.088174 Vib (V=0) 13 0.107111D+01 0.029836 0.068699 Vib (V=0) 14 0.105433D+01 0.022975 0.052903 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714999D+06 5.854306 13.480037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008115 -0.000014759 -0.000000794 2 8 0.000001964 0.000045974 0.000016733 3 8 0.000006680 -0.000011748 -0.000007604 4 6 0.000006986 -0.000016704 -0.000038293 5 1 0.000007836 0.000005485 0.000013180 6 6 0.000018822 -0.000001387 0.000014986 7 1 -0.000007284 -0.000007215 -0.000009612 8 6 -0.000008671 -0.000016870 0.000025418 9 6 -0.000004720 -0.000003514 -0.000028277 10 1 -0.000002590 -0.000000965 -0.000000650 11 1 0.000002102 -0.000003019 -0.000001818 12 6 0.000010311 -0.000024731 0.000012481 13 6 -0.000008164 0.000022796 -0.000011807 14 1 0.000000659 -0.000001719 -0.000001298 15 1 -0.000000410 0.000000871 0.000000402 16 6 -0.000031086 -0.000003348 0.000035831 17 1 0.000005872 -0.000002209 -0.000003400 18 6 0.000011092 0.000030444 -0.000018679 19 1 -0.000001286 0.000002617 0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045974 RMS 0.000015079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036667 RMS 0.000008149 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 --- 0.00221 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04941 Eigenvalues --- 0.05620 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09496 0.09668 0.09931 0.10451 Eigenvalues --- 0.10644 0.10689 0.13702 0.14379 0.15114 Eigenvalues --- 0.15567 0.16566 0.20020 0.25077 0.25908 Eigenvalues --- 0.26106 0.26826 0.26915 0.27070 0.27925 Eigenvalues --- 0.28085 0.28590 0.30252 0.32565 0.34542 Eigenvalues --- 0.36373 0.43385 0.48696 0.64548 0.77291 Eigenvalues --- 0.78139 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102242 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21634 0.00004 0.00000 0.00022 0.00022 3.21656 R2 2.75124 0.00001 0.00000 0.00001 0.00001 2.75125 R3 3.55104 0.00001 0.00000 0.00012 0.00012 3.55116 R4 2.72896 -0.00002 0.00000 -0.00004 -0.00004 2.72892 R5 2.04670 -0.00001 0.00000 -0.00003 -0.00003 2.04666 R6 2.53723 0.00001 0.00000 0.00002 0.00002 2.53725 R7 2.82115 -0.00002 0.00000 -0.00007 -0.00007 2.82109 R8 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R9 2.86192 -0.00001 0.00000 -0.00003 -0.00003 2.86189 R10 2.51965 -0.00003 0.00000 -0.00003 -0.00003 2.51962 R11 2.80503 0.00000 0.00000 -0.00002 -0.00002 2.80502 R12 2.88497 0.00001 0.00000 0.00007 0.00007 2.88504 R13 2.04475 0.00000 0.00000 0.00001 0.00001 2.04475 R14 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R15 2.52339 -0.00003 0.00000 -0.00004 -0.00004 2.52336 R16 2.85334 0.00000 0.00000 -0.00004 -0.00004 2.85330 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R20 2.09459 0.00000 0.00000 -0.00001 -0.00001 2.09459 A1 1.94236 0.00000 0.00000 0.00006 0.00006 1.94242 A2 1.69158 0.00000 0.00000 0.00014 0.00014 1.69172 A3 1.86856 0.00001 0.00000 0.00005 0.00005 1.86861 A4 2.03463 -0.00001 0.00000 -0.00017 -0.00017 2.03446 A5 2.18560 -0.00001 0.00000 -0.00006 -0.00006 2.18553 A6 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A7 2.02637 0.00001 0.00000 0.00001 0.00001 2.02638 A8 2.19898 -0.00001 0.00000 -0.00018 -0.00018 2.19880 A9 2.00659 0.00001 0.00000 0.00011 0.00011 2.00670 A10 2.07731 0.00001 0.00000 0.00006 0.00006 2.07737 A11 2.19189 0.00000 0.00000 -0.00003 -0.00003 2.19187 A12 2.13037 -0.00001 0.00000 -0.00012 -0.00012 2.13025 A13 1.96092 0.00001 0.00000 0.00014 0.00014 1.96106 A14 2.15357 0.00000 0.00000 -0.00002 -0.00002 2.15355 A15 2.15651 0.00000 0.00000 0.00002 0.00002 2.15653 A16 1.97304 0.00000 0.00000 0.00000 0.00000 1.97305 A17 2.18226 0.00000 0.00000 0.00001 0.00001 2.18226 A18 1.96107 0.00000 0.00000 -0.00004 -0.00004 1.96104 A19 2.13979 0.00000 0.00000 0.00003 0.00003 2.13983 A20 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A21 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A22 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A23 1.82969 -0.00001 0.00000 -0.00019 -0.00019 1.82951 A24 1.81524 0.00000 0.00000 0.00016 0.00016 1.81540 A25 1.92108 0.00000 0.00000 -0.00010 -0.00010 1.92098 A26 1.92266 0.00000 0.00000 -0.00008 -0.00008 1.92258 A27 1.98920 0.00001 0.00000 0.00015 0.00015 1.98935 A28 1.97241 0.00000 0.00000 0.00004 0.00004 1.97246 A29 1.86398 0.00000 0.00000 -0.00009 -0.00009 1.86389 A30 1.89155 0.00000 0.00000 -0.00022 -0.00022 1.89132 A31 1.80318 0.00000 0.00000 0.00014 0.00014 1.80332 A32 1.89792 -0.00001 0.00000 0.00017 0.00017 1.89809 A33 2.00218 0.00001 0.00000 -0.00002 -0.00002 2.00216 A34 1.99543 0.00001 0.00000 -0.00002 -0.00002 1.99541 D1 -1.88186 -0.00001 0.00000 0.00003 0.00003 -1.88183 D2 0.06201 0.00000 0.00000 0.00017 0.00017 0.06218 D3 0.93814 0.00000 0.00000 -0.00007 -0.00007 0.93807 D4 -1.08105 0.00000 0.00000 0.00003 0.00003 -1.08102 D5 3.08442 0.00000 0.00000 -0.00006 -0.00006 3.08435 D6 2.94219 0.00001 0.00000 0.00006 0.00006 2.94225 D7 0.92300 0.00001 0.00000 0.00017 0.00017 0.92316 D8 -1.19472 0.00001 0.00000 0.00007 0.00007 -1.19465 D9 -1.04267 0.00000 0.00000 -0.00013 -0.00013 -1.04279 D10 0.99935 -0.00001 0.00000 -0.00009 -0.00009 0.99926 D11 3.12256 0.00000 0.00000 -0.00014 -0.00014 3.12242 D12 0.00252 0.00000 0.00000 -0.00051 -0.00051 0.00201 D13 -3.11191 0.00000 0.00000 -0.00018 -0.00018 -3.11209 D14 -3.13266 0.00001 0.00000 -0.00012 -0.00012 -3.13279 D15 0.03610 0.00001 0.00000 0.00021 0.00021 0.03630 D16 2.08971 0.00001 0.00000 0.00026 0.00026 2.08997 D17 -2.25019 0.00000 0.00000 0.00032 0.00032 -2.24987 D18 -0.01194 0.00001 0.00000 0.00043 0.00043 -0.01152 D19 -1.05785 0.00000 0.00000 -0.00010 -0.00010 -1.05795 D20 0.88543 -0.00001 0.00000 -0.00004 -0.00004 0.88539 D21 3.12368 0.00000 0.00000 0.00007 0.00007 3.12375 D22 1.10929 0.00000 0.00000 0.00006 0.00006 1.10935 D23 -0.92850 0.00001 0.00000 0.00028 0.00028 -0.92822 D24 3.09573 0.00000 0.00000 0.00016 0.00016 3.09590 D25 -2.00716 0.00000 0.00000 0.00037 0.00037 -2.00680 D26 2.23823 0.00001 0.00000 0.00059 0.00059 2.23882 D27 -0.02073 0.00000 0.00000 0.00047 0.00047 -0.02025 D28 0.00220 0.00000 0.00000 -0.00040 -0.00040 0.00180 D29 3.13046 0.00000 0.00000 -0.00039 -0.00039 3.13007 D30 -3.13671 0.00000 0.00000 0.00036 0.00036 -3.13635 D31 -0.00845 0.00000 0.00000 0.00037 0.00037 -0.00808 D32 -0.01254 0.00000 0.00000 0.00208 0.00208 -0.01046 D33 3.14063 0.00000 0.00000 0.00185 0.00185 -3.14070 D34 3.12659 0.00000 0.00000 0.00138 0.00138 3.12797 D35 -0.00342 0.00000 0.00000 0.00115 0.00115 -0.00227 D36 2.00008 0.00000 0.00000 -0.00156 -0.00156 1.99852 D37 -2.26303 -0.00001 0.00000 -0.00169 -0.00169 -2.26472 D38 -0.00035 -0.00001 0.00000 -0.00158 -0.00158 -0.00193 D39 -1.13915 0.00000 0.00000 -0.00089 -0.00089 -1.14004 D40 0.88092 -0.00001 0.00000 -0.00102 -0.00102 0.87990 D41 -3.13958 0.00000 0.00000 -0.00091 -0.00091 -3.14049 D42 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13177 D43 -0.00919 0.00000 0.00000 0.00002 0.00002 -0.00917 D44 -0.00290 0.00000 0.00000 0.00025 0.00025 -0.00265 D45 3.11970 0.00000 0.00000 0.00026 0.00026 3.11996 D46 1.08056 -0.00001 0.00000 -0.00088 -0.00088 1.07968 D47 -0.87211 0.00001 0.00000 -0.00071 -0.00071 -0.87282 D48 -3.11952 0.00000 0.00000 -0.00088 -0.00088 -3.12040 D49 -2.04978 -0.00001 0.00000 -0.00110 -0.00110 -2.05088 D50 2.28074 0.00001 0.00000 -0.00093 -0.00093 2.27981 D51 0.03332 0.00000 0.00000 -0.00110 -0.00110 0.03223 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:39:10 2018.