Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040917/Gau-51636.inp" -scrdir="/home/scan-user-1/run/10040917/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 51637. 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: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485605.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47522 -1.39014 0.27447 C -0.31541 -0.59888 0.3917 C -0.41907 0.79466 0.24778 C -1.67426 1.3733 -0.012 C -2.81589 0.58209 -0.12432 C -2.71445 -0.80686 0.01877 H -1.40233 -2.47118 0.38213 H -1.7563 2.45371 -0.12921 H -3.78191 1.04132 -0.32488 H -3.60258 -1.43018 -0.07165 O 1.9513 1.15224 0.83931 C 0.97124 -1.28897 0.69118 H 1.04466 -1.4844 1.78093 H 1.01427 -2.27935 0.1959 C 0.7561 1.73262 0.31835 H 0.57443 2.57013 1.02548 H 0.98757 2.14356 -0.68858 O 3.43787 0.08927 1.23042 S 2.09307 -0.2061 0.41539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3933 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4048 estimate D2E/DX2 ! ! R5 R(2,12) 1.4904 estimate D2E/DX2 ! ! R6 R(3,4) 1.4063 estimate D2E/DX2 ! ! R7 R(3,15) 1.5052 estimate D2E/DX2 ! ! R8 R(4,5) 1.3935 estimate D2E/DX2 ! ! R9 R(4,8) 1.0898 estimate D2E/DX2 ! ! R10 R(5,6) 1.4 estimate D2E/DX2 ! ! R11 R(5,9) 1.0883 estimate D2E/DX2 ! ! R12 R(6,10) 1.0888 estimate D2E/DX2 ! ! R13 R(11,15) 1.4271 estimate D2E/DX2 ! ! R14 R(11,19) 1.43 estimate D2E/DX2 ! ! R15 R(12,13) 1.1096 estimate D2E/DX2 ! ! R16 R(12,14) 1.1081 estimate D2E/DX2 ! ! R17 R(12,19) 1.5834 estimate D2E/DX2 ! ! R18 R(15,16) 1.1111 estimate D2E/DX2 ! ! R19 R(15,17) 1.1119 estimate D2E/DX2 ! ! R20 R(18,19) 1.6 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8193 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6215 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.5589 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1998 estimate D2E/DX2 ! ! A5 A(1,2,12) 117.8609 estimate D2E/DX2 ! ! A6 A(3,2,12) 122.929 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5338 estimate D2E/DX2 ! ! A8 A(2,3,15) 123.7608 estimate D2E/DX2 ! ! A9 A(4,3,15) 116.6847 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8278 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.6658 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.5062 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7161 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.1641 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1196 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9029 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.071 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.026 estimate D2E/DX2 ! ! A19 A(15,11,19) 111.1678 estimate D2E/DX2 ! ! A20 A(2,12,13) 109.6344 estimate D2E/DX2 ! ! A21 A(2,12,14) 110.9486 estimate D2E/DX2 ! ! A22 A(2,12,19) 105.0684 estimate D2E/DX2 ! ! A23 A(13,12,14) 106.1991 estimate D2E/DX2 ! ! A24 A(13,12,19) 104.1601 estimate D2E/DX2 ! ! A25 A(14,12,19) 120.3877 estimate D2E/DX2 ! ! A26 A(3,15,11) 114.6795 estimate D2E/DX2 ! ! A27 A(3,15,16) 111.8324 estimate D2E/DX2 ! ! A28 A(3,15,17) 110.5093 estimate D2E/DX2 ! ! A29 A(11,15,16) 102.19 estimate D2E/DX2 ! ! A30 A(11,15,17) 107.85 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.3783 estimate D2E/DX2 ! ! A32 A(11,19,12) 121.8536 estimate D2E/DX2 ! ! A33 A(11,19,18) 75.934 estimate D2E/DX2 ! ! A34 A(12,19,18) 129.2729 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0106 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 178.8765 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8359 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -1.2982 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0128 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8658 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8382 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0404 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0979 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -178.3887 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -178.9033 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 2.8059 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -81.7312 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 35.2529 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 166.8592 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 97.0893 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -145.9266 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -14.3203 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.1907 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.6819 estimate D2E/DX2 ! ! D21 D(15,3,4,5) 178.6004 estimate D2E/DX2 ! ! D22 D(15,3,4,8) -1.2722 estimate D2E/DX2 ! ! D23 D(2,3,15,11) -13.4692 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -129.2181 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 108.6755 estimate D2E/DX2 ! ! D26 D(4,3,15,11) 168.1952 estimate D2E/DX2 ! ! D27 D(4,3,15,16) 52.4462 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -69.6602 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.1932 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9592 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.6796 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.168 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1033 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.7754 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9509 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0722 estimate D2E/DX2 ! ! D37 D(19,11,15,3) 36.7231 estimate D2E/DX2 ! ! D38 D(19,11,15,16) 157.9203 estimate D2E/DX2 ! ! D39 D(19,11,15,17) -86.8537 estimate D2E/DX2 ! ! D40 D(15,11,19,12) -56.0615 estimate D2E/DX2 ! ! D41 D(15,11,19,18) 176.1598 estimate D2E/DX2 ! ! D42 D(2,12,19,11) 42.6731 estimate D2E/DX2 ! ! D43 D(2,12,19,18) 140.631 estimate D2E/DX2 ! ! D44 D(13,12,19,11) -72.5924 estimate D2E/DX2 ! ! D45 D(13,12,19,18) 25.3655 estimate D2E/DX2 ! ! D46 D(14,12,19,11) 168.625 estimate D2E/DX2 ! ! D47 D(14,12,19,18) -93.4171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475215 -1.390135 0.274468 2 6 0 -0.315413 -0.598875 0.391699 3 6 0 -0.419070 0.794661 0.247776 4 6 0 -1.674262 1.373299 -0.012001 5 6 0 -2.815885 0.582093 -0.124322 6 6 0 -2.714451 -0.806855 0.018774 7 1 0 -1.402329 -2.471181 0.382130 8 1 0 -1.756304 2.453708 -0.129212 9 1 0 -3.781909 1.041317 -0.324878 10 1 0 -3.602576 -1.430184 -0.071652 11 8 0 1.951305 1.152243 0.839307 12 6 0 0.971239 -1.288974 0.691175 13 1 0 1.044660 -1.484401 1.780928 14 1 0 1.014273 -2.279351 0.195901 15 6 0 0.756099 1.732618 0.318348 16 1 0 0.574431 2.570126 1.025476 17 1 0 0.987568 2.143559 -0.688583 18 8 0 3.437868 0.089267 1.230421 19 16 0 2.093069 -0.206101 0.415391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408892 0.000000 3 C 2.426827 1.404778 0.000000 4 C 2.785364 2.428768 1.406347 0.000000 5 C 2.417874 2.813063 2.434823 1.393530 0.000000 6 C 1.393306 2.436742 2.808215 2.415784 1.399979 7 H 1.088836 2.164950 3.413294 3.874185 3.402516 8 H 3.875190 3.415520 2.163967 1.089841 2.150739 9 H 3.404704 3.901321 3.420155 2.156451 1.088261 10 H 2.155706 3.422164 3.897009 3.403156 2.161230 11 O 4.303925 2.899099 2.469099 3.730727 4.896913 12 C 2.483750 1.490435 2.543835 3.818485 4.302120 13 H 2.937359 2.136331 3.112424 4.332849 4.775373 14 H 2.644698 2.151837 3.392155 4.540187 4.791713 15 C 3.838264 2.566978 1.505246 2.478890 3.778721 16 H 4.522027 3.352024 2.178104 2.750522 4.094942 17 H 4.413588 3.222687 2.162157 2.852438 4.150039 18 O 5.219278 3.906931 4.042170 5.415369 6.417759 19 S 3.762239 2.440413 2.709328 4.107304 5.001037 6 7 8 9 10 6 C 0.000000 7 H 2.150273 0.000000 8 H 3.401649 4.964000 0.000000 9 H 2.161782 4.301151 2.477137 0.000000 10 H 1.088798 2.476021 4.300773 2.490904 0.000000 11 O 5.126463 4.958334 4.046999 5.851271 6.192283 12 C 3.777416 2.669634 4.703211 5.390272 4.639141 13 H 4.206563 2.986323 5.196416 5.840329 5.003178 14 H 4.012854 2.431346 5.493964 5.856740 4.701911 15 C 4.310845 4.725971 2.651877 4.635208 5.399395 16 H 4.820186 5.453095 2.603686 4.810240 5.886727 17 H 4.786464 5.306021 2.817432 4.908679 5.849929 18 O 6.334205 5.541029 5.866737 7.446511 7.319288 19 S 4.861117 4.165273 4.710504 6.051398 5.846021 11 12 13 14 15 11 O 0.000000 12 C 2.634770 0.000000 13 H 2.942881 1.109569 0.000000 14 H 3.614946 1.108149 1.773465 0.000000 15 C 1.427148 3.052098 3.545648 4.022132 0.000000 16 H 1.985153 3.893824 4.151025 4.939543 1.111059 17 H 2.060569 3.699497 4.389059 4.510561 1.111917 18 O 1.868891 2.876559 2.916665 3.543218 3.274807 19 S 1.430000 1.583405 2.144272 2.347412 2.357019 16 17 18 19 16 H 0.000000 17 H 1.814012 0.000000 18 O 3.794197 3.729163 0.000000 19 S 3.222716 2.821665 1.600000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805824 -1.428295 0.044936 2 6 0 -0.608940 -0.685273 0.025900 3 6 0 -0.673631 0.717799 0.001275 4 6 0 -1.927864 1.353927 -0.006015 5 6 0 -3.106029 0.610007 0.014861 6 6 0 -3.043464 -0.788359 0.039367 7 1 0 -1.763706 -2.516193 0.061357 8 1 0 -1.980583 2.442220 -0.030366 9 1 0 -4.070811 1.113476 0.009630 10 1 0 -3.960851 -1.374638 0.052051 11 8 0 1.774559 0.953840 0.218302 12 6 0 0.677872 -1.436545 0.059072 13 1 0 0.918179 -1.718415 1.104990 14 1 0 0.596890 -2.386221 -0.506217 15 6 0 0.537248 1.610152 -0.055678 16 1 0 0.509192 2.395348 0.729900 17 1 0 0.620327 2.090781 -1.054905 18 8 0 3.257020 -0.182388 0.281960 19 16 0 1.786408 -0.371153 -0.319428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6794246 0.7207836 0.5791486 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 345.0935379095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.864912347927E-01 A.U. after 23 cycles NFock= 22 Conv=0.55D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.26258 -1.12671 -1.07257 -1.03788 -0.98445 Alpha occ. eigenvalues -- -0.92201 -0.88272 -0.81725 -0.79464 -0.71193 Alpha occ. eigenvalues -- -0.66668 -0.64342 -0.62450 -0.59491 -0.58228 Alpha occ. eigenvalues -- -0.56549 -0.55218 -0.54222 -0.52021 -0.49875 Alpha occ. eigenvalues -- -0.48704 -0.46772 -0.45961 -0.43891 -0.37778 Alpha occ. eigenvalues -- -0.36827 -0.36381 -0.35385 -0.28511 Alpha virt. eigenvalues -- -0.01238 -0.01171 0.01314 0.02482 0.07216 Alpha virt. eigenvalues -- 0.07922 0.10105 0.11978 0.12323 0.14343 Alpha virt. eigenvalues -- 0.15465 0.15849 0.16048 0.16195 0.16833 Alpha virt. eigenvalues -- 0.18286 0.18477 0.19252 0.19524 0.19985 Alpha virt. eigenvalues -- 0.20603 0.20745 0.21084 0.25378 0.27132 Alpha virt. eigenvalues -- 0.27782 0.30282 0.31726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.913190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.091493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150705 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119814 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846533 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849391 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.392606 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.714671 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.781922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.761072 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151434 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840819 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.726735 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.815015 Mulliken charges: 1 1 C -0.189087 2 C 0.086810 3 C -0.091493 4 C -0.136096 5 C -0.150705 6 C -0.119814 7 H 0.155674 8 H 0.153467 9 H 0.153497 10 H 0.150609 11 O -0.392606 12 C -0.714671 13 H 0.218078 14 H 0.238928 15 C -0.151434 16 H 0.171413 17 H 0.159181 18 O -0.726735 19 S 1.184985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033413 2 C 0.086810 3 C -0.091493 4 C 0.017371 5 C 0.002792 6 C 0.030795 11 O -0.392606 12 C -0.257665 15 C 0.179160 18 O -0.726735 19 S 1.184985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6257 Y= -1.0962 Z= -1.1616 Tot= 6.8155 N-N= 3.450935379095D+02 E-N=-6.174121714648D+02 KE=-3.459095110727D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194940 0.000014963 -0.000727572 2 6 -0.023343749 -0.003455015 -0.002016719 3 6 -0.003440674 0.003942017 -0.001321900 4 6 -0.000843860 -0.000605560 -0.000031535 5 6 0.000613479 0.000200174 -0.000042828 6 6 0.000446245 -0.000176509 -0.000018139 7 1 0.000027389 -0.000373245 0.000263902 8 1 0.000159864 0.000458446 0.000155266 9 1 -0.000421389 0.000191140 -0.000008359 10 1 -0.000313618 -0.000236660 0.000112910 11 8 -0.089739467 0.196060332 0.040809676 12 6 -0.078999785 -0.066187985 0.059234086 13 1 -0.012873357 -0.019193104 0.015488302 14 1 0.006382698 -0.000432428 -0.003294866 15 6 -0.026726918 0.036630397 -0.000659213 16 1 -0.003490339 0.002807001 -0.002065383 17 1 -0.000325189 0.001849491 0.000772590 18 8 0.013587239 -0.073145359 0.005319942 19 16 0.219496371 -0.078348098 -0.111970162 ------------------------------------------------------------------- Cartesian Forces: Max 0.219496371 RMS 0.049241667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232388726 RMS 0.034067418 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01083 0.01366 0.01635 0.01835 0.02056 Eigenvalues --- 0.02068 0.02084 0.02126 0.02128 0.02149 Eigenvalues --- 0.03630 0.05275 0.05689 0.06055 0.07247 Eigenvalues --- 0.07990 0.09615 0.10879 0.12109 0.12341 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17584 Eigenvalues --- 0.21262 0.21946 0.22000 0.22688 0.24183 Eigenvalues --- 0.24673 0.31074 0.32398 0.32488 0.32646 Eigenvalues --- 0.32750 0.32797 0.34831 0.34947 0.34952 Eigenvalues --- 0.35014 0.39664 0.40648 0.41177 0.44143 Eigenvalues --- 0.45084 0.45825 0.46521 0.51218 0.52690 Eigenvalues --- 0.99336 RFO step: Lambda=-1.77044231D-01 EMin= 1.08304955D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05373752 RMS(Int)= 0.00282844 Iteration 2 RMS(Cart)= 0.00249230 RMS(Int)= 0.00073299 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00073297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00145 0.00000 0.00083 0.00083 2.66325 R2 2.63297 -0.00146 0.00000 -0.00034 -0.00025 2.63272 R3 2.05760 0.00040 0.00000 0.00042 0.00042 2.05803 R4 2.65465 0.02470 0.00000 0.01028 0.00924 2.66389 R5 2.81651 0.03074 0.00000 0.03062 0.03069 2.84721 R6 2.65761 0.00166 0.00000 0.00054 0.00045 2.65806 R7 2.84450 0.01331 0.00000 0.00407 0.00296 2.84746 R8 2.63339 -0.00134 0.00000 -0.00070 -0.00070 2.63269 R9 2.05950 0.00043 0.00000 0.00045 0.00045 2.05995 R10 2.64558 -0.00214 0.00000 -0.00045 -0.00036 2.64522 R11 2.05652 0.00046 0.00000 0.00048 0.00048 2.05700 R12 2.05753 0.00038 0.00000 0.00041 0.00041 2.05794 R13 2.69692 0.03732 0.00000 0.03677 0.03654 2.73346 R14 2.70231 0.23239 0.00000 0.11139 0.11253 2.81484 R15 2.09678 0.01774 0.00000 0.01973 0.01973 2.11651 R16 2.09410 0.00211 0.00000 0.00234 0.00234 2.09643 R17 2.99220 0.13586 0.00000 0.11254 0.11347 3.10567 R18 2.09960 0.00137 0.00000 0.00153 0.00153 2.10113 R19 2.10122 -0.00008 0.00000 -0.00009 -0.00009 2.10113 R20 3.02356 0.00063 0.00000 0.00051 0.00051 3.02407 A1 2.10870 0.00456 0.00000 0.00269 0.00260 2.11129 A2 2.08779 -0.00232 0.00000 -0.00141 -0.00136 2.08643 A3 2.08670 -0.00225 0.00000 -0.00128 -0.00123 2.08546 A4 2.08043 -0.00510 0.00000 -0.00395 -0.00400 2.07643 A5 2.05706 -0.01803 0.00000 -0.01086 -0.01054 2.04652 A6 2.14552 0.02309 0.00000 0.01476 0.01449 2.16000 A7 2.08626 -0.00602 0.00000 -0.00074 -0.00025 2.08601 A8 2.16003 0.02431 0.00000 0.00626 0.00471 2.16475 A9 2.03653 -0.01810 0.00000 -0.00535 -0.00433 2.03221 A10 2.10884 0.00482 0.00000 0.00156 0.00128 2.11013 A11 2.08856 -0.00264 0.00000 -0.00116 -0.00102 2.08754 A12 2.08578 -0.00217 0.00000 -0.00040 -0.00026 2.08552 A13 2.08944 0.00095 0.00000 -0.00005 -0.00013 2.08931 A14 2.09726 -0.00047 0.00000 0.00004 0.00008 2.09734 A15 2.09648 -0.00048 0.00000 0.00001 0.00005 2.09654 A16 2.09270 0.00079 0.00000 0.00050 0.00050 2.09320 A17 2.09563 -0.00044 0.00000 -0.00031 -0.00031 2.09532 A18 2.09485 -0.00036 0.00000 -0.00018 -0.00018 2.09466 A19 1.94024 0.02441 0.00000 0.06150 0.06371 2.00396 A20 1.91348 -0.01102 0.00000 -0.01297 -0.01372 1.89977 A21 1.93642 -0.00030 0.00000 -0.01052 -0.01148 1.92494 A22 1.83379 0.01696 0.00000 0.03424 0.03546 1.86925 A23 1.85352 -0.00401 0.00000 -0.00968 -0.00935 1.84417 A24 1.81794 0.02584 0.00000 0.03757 0.03663 1.85456 A25 2.10116 -0.02645 0.00000 -0.03635 -0.03598 2.06518 A26 2.00153 -0.00505 0.00000 -0.01409 -0.01511 1.98643 A27 1.95184 -0.01159 0.00000 -0.01010 -0.00982 1.94203 A28 1.92875 0.01185 0.00000 0.01288 0.01312 1.94187 A29 1.78355 0.00768 0.00000 0.01614 0.01651 1.80006 A30 1.88234 -0.00113 0.00000 -0.00072 -0.00045 1.88188 A31 1.90901 -0.00214 0.00000 -0.00403 -0.00409 1.90492 A32 2.12675 -0.10041 0.00000 -0.11583 -0.11482 2.01193 A33 1.32530 0.12242 0.00000 0.16902 0.16670 1.49200 A34 2.25624 -0.06973 0.00000 -0.10359 -0.10193 2.15430 D1 0.00019 0.00265 0.00000 -0.00072 -0.00096 -0.00077 D2 3.12198 0.00098 0.00000 -0.00327 -0.00337 3.11862 D3 3.13873 0.00133 0.00000 0.00041 0.00029 3.13902 D4 -0.02266 -0.00033 0.00000 -0.00214 -0.00212 -0.02478 D5 -0.00022 -0.00115 0.00000 -0.00105 -0.00099 -0.00121 D6 3.13925 -0.00088 0.00000 0.00047 0.00055 3.13980 D7 -3.13877 0.00017 0.00000 -0.00218 -0.00224 -3.14100 D8 0.00071 0.00043 0.00000 -0.00066 -0.00070 0.00001 D9 -0.00171 -0.00203 0.00000 0.00287 0.00312 0.00141 D10 -3.11347 -0.00935 0.00000 -0.00395 -0.00348 -3.11695 D11 -3.12245 0.00024 0.00000 0.00587 0.00601 -3.11644 D12 0.04897 -0.00709 0.00000 -0.00095 -0.00059 0.04839 D13 -1.42648 0.00720 0.00000 0.02504 0.02541 -1.40107 D14 0.61528 -0.00463 0.00000 -0.00101 -0.00064 0.61464 D15 2.91224 -0.02594 0.00000 -0.02915 -0.02836 2.88388 D16 1.69453 0.00511 0.00000 0.02215 0.02263 1.71716 D17 -2.54690 -0.00673 0.00000 -0.00390 -0.00342 -2.55032 D18 -0.24994 -0.02804 0.00000 -0.03204 -0.03114 -0.28108 D19 0.00333 -0.00005 0.00000 -0.00330 -0.00341 -0.00008 D20 -3.13604 -0.00165 0.00000 -0.00294 -0.00293 -3.13897 D21 3.11716 0.00747 0.00000 0.00323 0.00284 3.12001 D22 -0.02220 0.00587 0.00000 0.00360 0.00332 -0.01888 D23 -0.23508 0.00486 0.00000 0.01489 0.01502 -0.22007 D24 -2.25528 0.00651 0.00000 0.01061 0.01063 -2.24466 D25 1.89674 0.00890 0.00000 0.01366 0.01346 1.91021 D26 2.93556 -0.00243 0.00000 0.00818 0.00855 2.94411 D27 0.91536 -0.00079 0.00000 0.00391 0.00416 0.91952 D28 -1.21580 0.00160 0.00000 0.00696 0.00699 -1.20881 D29 -0.00337 0.00155 0.00000 0.00153 0.00146 -0.00191 D30 3.14088 -0.00021 0.00000 0.00070 0.00074 -3.14156 D31 3.13600 0.00315 0.00000 0.00117 0.00098 3.13698 D32 -0.00293 0.00139 0.00000 0.00034 0.00026 -0.00267 D33 0.00180 -0.00097 0.00000 0.00065 0.00074 0.00255 D34 -3.13767 -0.00123 0.00000 -0.00087 -0.00079 -3.13847 D35 3.14074 0.00079 0.00000 0.00148 0.00147 -3.14098 D36 0.00126 0.00053 0.00000 -0.00004 -0.00007 0.00119 D37 0.64094 0.02462 0.00000 0.03134 0.03128 0.67222 D38 2.75623 0.01290 0.00000 0.02231 0.02218 2.77840 D39 -1.51588 0.01358 0.00000 0.02489 0.02503 -1.49085 D40 -0.97846 0.00914 0.00000 0.01266 0.00977 -0.96868 D41 3.07457 0.03609 0.00000 0.05482 0.05788 3.13245 D42 0.74479 -0.01798 0.00000 -0.02238 -0.02153 0.72325 D43 2.45447 0.02103 0.00000 0.04685 0.04851 2.50298 D44 -1.26698 -0.02338 0.00000 -0.03752 -0.03819 -1.30516 D45 0.44271 0.01564 0.00000 0.03172 0.03185 0.47456 D46 2.94306 -0.02285 0.00000 -0.03301 -0.03272 2.91034 D47 -1.63044 0.01616 0.00000 0.03622 0.03732 -1.59312 Item Value Threshold Converged? Maximum Force 0.232389 0.000450 NO RMS Force 0.034067 0.000300 NO Maximum Displacement 0.385889 0.001800 NO RMS Displacement 0.053391 0.001200 NO Predicted change in Energy=-8.062917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468289 -1.380284 0.277573 2 6 0 -0.314016 -0.579782 0.391861 3 6 0 -0.433645 0.816534 0.239687 4 6 0 -1.696107 1.379752 -0.020041 5 6 0 -2.829194 0.576536 -0.128940 6 6 0 -2.713128 -0.810534 0.019311 7 1 0 -1.386182 -2.460297 0.391076 8 1 0 -1.789854 2.459103 -0.140408 9 1 0 -3.800378 1.025042 -0.330218 10 1 0 -3.595091 -1.443395 -0.067738 11 8 0 1.941309 1.185017 0.828495 12 6 0 0.983396 -1.280055 0.702374 13 1 0 1.027587 -1.489198 1.801796 14 1 0 1.013045 -2.272396 0.207282 15 6 0 0.727111 1.774846 0.308748 16 1 0 0.523849 2.603908 1.021204 17 1 0 0.957382 2.201976 -0.691645 18 8 0 3.530505 -0.114936 1.263180 19 16 0 2.194795 -0.215008 0.387550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409330 0.000000 3 C 2.428566 1.409669 0.000000 4 C 2.785368 2.433025 1.406586 0.000000 5 C 2.417945 2.816811 2.435599 1.393162 0.000000 6 C 1.393175 2.438806 2.809263 2.415208 1.399790 7 H 1.089060 2.164689 3.415826 3.874409 3.402213 8 H 3.875436 3.419975 2.163749 1.090081 2.150447 9 H 3.404944 3.905327 3.420988 2.156382 1.088517 10 H 2.155576 3.423816 3.898273 3.402730 2.161126 11 O 4.302283 2.896835 2.474445 3.740151 4.903532 12 C 2.490233 1.506678 2.572502 3.843981 4.321325 13 H 2.926519 2.148220 3.145120 4.355281 4.782233 14 H 2.637769 2.158727 3.411078 4.552952 4.795025 15 C 3.843904 2.575874 1.506813 2.477133 3.778203 16 H 4.516126 3.351712 2.173079 2.740612 4.083622 17 H 4.433492 3.244782 2.172966 2.857990 4.158948 18 O 5.249806 3.969334 4.198768 5.585537 6.546900 19 S 3.845536 2.535194 2.827479 4.224750 5.112120 6 7 8 9 10 6 C 0.000000 7 H 2.149584 0.000000 8 H 3.401246 4.964466 0.000000 9 H 2.161857 4.300721 2.476847 0.000000 10 H 1.089013 2.474648 4.300425 2.490828 0.000000 11 O 5.128429 4.954981 4.060005 5.859623 6.193828 12 C 3.788312 2.665478 4.731015 5.409641 4.645675 13 H 4.198902 2.959635 5.224864 5.846036 4.986623 14 H 4.007086 2.413581 5.510374 5.859271 4.690181 15 C 4.313143 4.733838 2.646707 4.633426 5.401874 16 H 4.810429 5.448986 2.592976 4.797718 5.876404 17 H 4.801387 5.329293 2.813766 4.914477 5.865407 18 O 6.404218 5.516800 6.074697 7.588169 7.369549 19 S 4.957616 4.226669 4.827736 6.164010 5.936245 11 12 13 14 15 11 O 0.000000 12 C 2.647657 0.000000 13 H 2.988918 1.120009 0.000000 14 H 3.633357 1.109385 1.776537 0.000000 15 C 1.446482 3.090800 3.601869 4.058599 0.000000 16 H 2.014840 3.924030 4.197213 4.967910 1.111869 17 H 2.076810 3.750801 4.454990 4.564118 1.111868 18 O 2.098660 2.856531 2.905736 3.479534 3.513009 19 S 1.489550 1.643450 2.232941 2.379469 2.473828 16 17 18 19 16 H 0.000000 17 H 1.812002 0.000000 18 O 4.060868 3.976227 0.000000 19 S 3.337644 2.921928 1.600270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779425 -1.457255 0.041012 2 6 0 -0.608470 -0.673074 0.029292 3 6 0 -0.727462 0.731368 0.005851 4 6 0 -2.005587 1.318558 -0.003582 5 6 0 -3.154815 0.531159 0.009826 6 6 0 -3.039812 -0.863743 0.030689 7 1 0 -1.698347 -2.543180 0.056686 8 1 0 -2.099262 2.404411 -0.024190 9 1 0 -4.138029 0.998175 0.002287 10 1 0 -3.934833 -1.484089 0.038289 11 8 0 1.716933 1.042497 0.231699 12 6 0 0.709973 -1.401024 0.072571 13 1 0 0.925922 -1.695879 1.131272 14 1 0 0.643408 -2.351625 -0.495463 15 6 0 0.445304 1.676390 -0.039314 16 1 0 0.372542 2.447916 0.757998 17 1 0 0.519739 2.179633 -1.027977 18 8 0 3.333166 -0.294253 0.304275 19 16 0 1.873115 -0.319724 -0.350298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6010904 0.6982381 0.5621808 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 342.1325817162 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.004036 0.000923 -0.009922 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.984610671026E-02 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278511 0.000476912 -0.000443754 2 6 -0.007893528 -0.002722702 0.000206299 3 6 0.001070059 -0.002477319 -0.000595353 4 6 0.000511999 -0.000611449 -0.000094149 5 6 0.000184129 -0.000074026 -0.000089721 6 6 0.000260740 0.000142638 -0.000020442 7 1 0.000004263 -0.000380125 0.000257956 8 1 -0.000015844 0.000347028 0.000134839 9 1 -0.000298947 0.000142960 0.000021716 10 1 -0.000288216 -0.000230414 0.000080545 11 8 -0.066957000 0.131464997 0.028384012 12 6 -0.064111659 -0.031838914 0.046665498 13 1 -0.009325469 -0.012060696 0.005469038 14 1 0.006456096 0.001634107 -0.002025373 15 6 -0.005758433 0.009939693 0.004849472 16 1 0.000609621 0.000356610 -0.000500833 17 1 0.000849416 -0.000505113 0.001557722 18 8 -0.042929305 -0.039338536 -0.020749158 19 16 0.186353566 -0.054265650 -0.063108313 ------------------------------------------------------------------- Cartesian Forces: Max 0.186353566 RMS 0.036491030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146463613 RMS 0.020939170 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.66D-02 DEPred=-8.06D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7783D-01 Trust test= 9.51D-01 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.579 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.93768. Iteration 1 RMS(Cart)= 0.08793865 RMS(Int)= 0.01305096 Iteration 2 RMS(Cart)= 0.01594789 RMS(Int)= 0.00470881 Iteration 3 RMS(Cart)= 0.00052744 RMS(Int)= 0.00469126 Iteration 4 RMS(Cart)= 0.00000661 RMS(Int)= 0.00469125 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00469125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66325 -0.00040 0.00161 0.00000 0.00159 2.66483 R2 2.63272 -0.00094 -0.00048 0.00000 0.00000 2.63272 R3 2.05803 0.00040 0.00082 0.00000 0.00082 2.05885 R4 2.66389 0.00801 0.01791 0.00000 0.01302 2.67691 R5 2.84721 0.00631 0.05948 0.00000 0.06000 2.90721 R6 2.65806 0.00050 0.00087 0.00000 0.00040 2.65846 R7 2.84746 0.00594 0.00574 0.00000 0.00037 2.84783 R8 2.63269 -0.00058 -0.00135 0.00000 -0.00132 2.63137 R9 2.05995 0.00033 0.00088 0.00000 0.00088 2.06083 R10 2.64522 -0.00157 -0.00069 0.00000 -0.00018 2.64504 R11 2.05700 0.00032 0.00094 0.00000 0.00094 2.05794 R12 2.05794 0.00036 0.00079 0.00000 0.00079 2.05872 R13 2.73346 0.00174 0.07080 0.00000 0.06948 2.80293 R14 2.81484 0.14646 0.21805 0.00000 0.22347 3.03831 R15 2.11651 0.00725 0.03823 0.00000 0.03823 2.15474 R16 2.09643 -0.00039 0.00453 0.00000 0.00453 2.10096 R17 3.10567 0.08748 0.21986 0.00000 0.22369 3.32936 R18 2.10113 -0.00017 0.00297 0.00000 0.00297 2.10409 R19 2.10113 -0.00142 -0.00018 0.00000 -0.00018 2.10094 R20 3.02407 -0.04965 0.00099 0.00000 0.00099 3.02506 A1 2.11129 0.00219 0.00503 0.00000 0.00454 2.11584 A2 2.08643 -0.00110 -0.00264 0.00000 -0.00240 2.08403 A3 2.08546 -0.00108 -0.00239 0.00000 -0.00214 2.08332 A4 2.07643 -0.00120 -0.00775 0.00000 -0.00804 2.06839 A5 2.04652 -0.00976 -0.02042 0.00000 -0.01876 2.02777 A6 2.16000 0.01094 0.02807 0.00000 0.02669 2.18670 A7 2.08601 -0.00352 -0.00048 0.00000 0.00202 2.08803 A8 2.16475 0.01462 0.00914 0.00000 0.00116 2.16591 A9 2.03221 -0.01101 -0.00838 0.00000 -0.00302 2.02918 A10 2.11013 0.00280 0.00249 0.00000 0.00108 2.11121 A11 2.08754 -0.00144 -0.00198 0.00000 -0.00128 2.08626 A12 2.08552 -0.00135 -0.00051 0.00000 0.00019 2.08571 A13 2.08931 0.00001 -0.00026 0.00000 -0.00066 2.08864 A14 2.09734 -0.00001 0.00016 0.00000 0.00036 2.09770 A15 2.09654 0.00000 0.00010 0.00000 0.00030 2.09684 A16 2.09320 -0.00026 0.00096 0.00000 0.00102 2.09422 A17 2.09532 0.00009 -0.00061 0.00000 -0.00064 2.09469 A18 2.09466 0.00017 -0.00036 0.00000 -0.00039 2.09428 A19 2.00396 0.00907 0.12345 0.00000 0.13451 2.13847 A20 1.89977 -0.00778 -0.02658 0.00000 -0.03012 1.86965 A21 1.92494 0.00132 -0.02225 0.00000 -0.02701 1.89792 A22 1.86925 0.01080 0.06872 0.00000 0.07313 1.94238 A23 1.84417 -0.00240 -0.01812 0.00000 -0.01677 1.82740 A24 1.85456 0.01721 0.07097 0.00000 0.06575 1.92031 A25 2.06518 -0.01882 -0.06971 0.00000 -0.06649 1.99870 A26 1.98643 0.00095 -0.02927 0.00000 -0.03553 1.95090 A27 1.94203 -0.00555 -0.01902 0.00000 -0.01758 1.92445 A28 1.94187 0.00648 0.02543 0.00000 0.02722 1.96909 A29 1.80006 0.00076 0.03200 0.00000 0.03433 1.83439 A30 1.88188 -0.00267 -0.00088 0.00000 0.00069 1.88257 A31 1.90492 -0.00045 -0.00792 0.00000 -0.00827 1.89666 A32 2.01193 -0.05805 -0.22249 0.00000 -0.21364 1.79828 A33 1.49200 0.06124 0.32302 0.00000 0.30335 1.79535 A34 2.15430 -0.04021 -0.19752 0.00000 -0.18448 1.96982 D1 -0.00077 0.00155 -0.00186 0.00000 -0.00326 -0.00403 D2 3.11862 0.00085 -0.00652 0.00000 -0.00713 3.11149 D3 3.13902 0.00078 0.00056 0.00000 -0.00012 3.13889 D4 -0.02478 0.00008 -0.00410 0.00000 -0.00400 -0.02877 D5 -0.00121 -0.00059 -0.00192 0.00000 -0.00156 -0.00277 D6 3.13980 -0.00049 0.00106 0.00000 0.00155 3.14134 D7 -3.14100 0.00018 -0.00433 0.00000 -0.00469 3.13749 D8 0.00001 0.00028 -0.00136 0.00000 -0.00159 -0.00158 D9 0.00141 -0.00130 0.00604 0.00000 0.00761 0.00902 D10 -3.11695 -0.00558 -0.00674 0.00000 -0.00382 -3.12077 D11 -3.11644 -0.00026 0.01165 0.00000 0.01254 -3.10391 D12 0.04839 -0.00453 -0.00114 0.00000 0.00111 0.04949 D13 -1.40107 0.00479 0.04924 0.00000 0.05121 -1.34986 D14 0.61464 -0.00182 -0.00125 0.00000 0.00148 0.61612 D15 2.88388 -0.01701 -0.05495 0.00000 -0.05030 2.83358 D16 1.71716 0.00386 0.04386 0.00000 0.04650 1.76366 D17 -2.55032 -0.00275 -0.00663 0.00000 -0.00323 -2.55355 D18 -0.28108 -0.01794 -0.06034 0.00000 -0.05501 -0.33609 D19 -0.00008 0.00011 -0.00661 0.00000 -0.00734 -0.00742 D20 -3.13897 -0.00093 -0.00568 0.00000 -0.00570 3.13852 D21 3.12001 0.00440 0.00551 0.00000 0.00326 3.12327 D22 -0.01888 0.00336 0.00643 0.00000 0.00491 -0.01398 D23 -0.22007 0.00226 0.02909 0.00000 0.03000 -0.19007 D24 -2.24466 0.00446 0.02059 0.00000 0.02084 -2.22381 D25 1.91021 0.00439 0.02608 0.00000 0.02499 1.93520 D26 2.94411 -0.00198 0.01656 0.00000 0.01886 2.96296 D27 0.91952 0.00022 0.00806 0.00000 0.00970 0.92922 D28 -1.20881 0.00015 0.01355 0.00000 0.01385 -1.19495 D29 -0.00191 0.00086 0.00284 0.00000 0.00248 0.00057 D30 -3.14156 -0.00020 0.00144 0.00000 0.00168 -3.13988 D31 3.13698 0.00190 0.00191 0.00000 0.00083 3.13782 D32 -0.00267 0.00084 0.00051 0.00000 0.00004 -0.00263 D33 0.00255 -0.00062 0.00144 0.00000 0.00199 0.00454 D34 -3.13847 -0.00072 -0.00154 0.00000 -0.00111 -3.13957 D35 -3.14098 0.00044 0.00284 0.00000 0.00279 -3.13819 D36 0.00119 0.00034 -0.00014 0.00000 -0.00031 0.00088 D37 0.67222 0.01425 0.06061 0.00000 0.06104 0.73326 D38 2.77840 0.00850 0.04297 0.00000 0.04246 2.82087 D39 -1.49085 0.00725 0.04850 0.00000 0.04976 -1.44109 D40 -0.96868 0.00102 0.01894 0.00000 0.00174 -0.96695 D41 3.13245 0.02817 0.11215 0.00000 0.13281 -3.01793 D42 0.72325 -0.00481 -0.04172 0.00000 -0.03776 0.68549 D43 2.50298 0.00786 0.09399 0.00000 0.10625 2.60923 D44 -1.30516 -0.00939 -0.07399 0.00000 -0.07892 -1.38408 D45 0.47456 0.00327 0.06172 0.00000 0.06509 0.53965 D46 2.91034 -0.00781 -0.06340 0.00000 -0.06356 2.84678 D47 -1.59312 0.00486 0.07231 0.00000 0.08045 -1.51267 Item Value Threshold Converged? Maximum Force 0.146464 0.000450 NO RMS Force 0.020939 0.000300 NO Maximum Displacement 0.749228 0.001800 NO RMS Displacement 0.100057 0.001200 NO Predicted change in Energy=-2.917557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449425 -1.358448 0.283691 2 6 0 -0.308368 -0.537139 0.393318 3 6 0 -0.462822 0.860860 0.224855 4 6 0 -1.738839 1.393533 -0.034212 5 6 0 -2.853591 0.565401 -0.136575 6 6 0 -2.706107 -0.817586 0.020717 7 1 0 -1.346915 -2.435949 0.408122 8 1 0 -1.856309 2.470323 -0.160758 9 1 0 -3.835292 0.991099 -0.339051 10 1 0 -3.574396 -1.470568 -0.060188 11 8 0 1.916423 1.227180 0.803427 12 6 0 1.012756 -1.251573 0.726458 13 1 0 0.994360 -1.488480 1.841662 14 1 0 1.017555 -2.244853 0.227029 15 6 0 0.672154 1.850141 0.289869 16 1 0 0.434560 2.662613 1.013184 17 1 0 0.902098 2.308029 -0.696793 18 8 0 3.653168 -0.511410 1.308213 19 16 0 2.402086 -0.236346 0.348178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410170 0.000000 3 C 2.429440 1.416558 0.000000 4 C 2.785358 2.440598 1.406796 0.000000 5 C 2.418574 2.823922 2.435919 1.392463 0.000000 6 C 1.393175 2.442669 2.809124 2.414057 1.399695 7 H 1.089495 2.164320 3.418210 3.874815 3.402185 8 H 3.875897 3.427528 2.163533 1.090546 2.150322 9 H 3.405956 3.912935 3.421769 2.156385 1.089014 10 H 2.155533 3.426937 3.898551 3.401914 2.161149 11 O 4.276041 2.868920 2.475831 3.753698 4.906586 12 C 2.503957 1.538430 2.625130 3.891847 4.358309 13 H 2.901080 2.167914 3.202631 4.392639 4.789423 14 H 2.622005 2.168412 3.440490 4.572067 4.797447 15 C 3.846580 2.582872 1.507008 2.475158 3.776677 16 H 4.500055 3.342841 2.161728 2.726035 4.065979 17 H 4.464758 3.278498 2.192428 2.872257 4.178013 18 O 5.272909 4.065890 4.471931 5.874066 6.751655 19 S 4.012157 2.727467 3.070304 4.466541 5.338532 6 7 8 9 10 6 C 0.000000 7 H 2.148623 0.000000 8 H 3.400799 4.965341 0.000000 9 H 2.162367 4.300574 2.477149 0.000000 10 H 1.089430 2.472437 4.300298 2.491111 0.000000 11 O 5.114829 4.921804 4.087611 5.868834 6.178411 12 C 3.810033 2.659348 4.782384 5.446875 4.659263 13 H 4.178444 2.904187 5.273341 5.850586 4.948826 14 H 3.993158 2.379082 5.535554 5.860200 4.665621 15 C 4.312987 4.739324 2.642123 4.631475 5.402114 16 H 4.791718 5.434619 2.581317 4.780600 5.857221 17 H 4.827362 5.365093 2.814690 4.930025 5.892542 18 O 6.495518 5.432757 6.434512 7.813324 7.418233 19 S 5.151573 4.347051 5.071391 6.394043 6.116241 11 12 13 14 15 11 O 0.000000 12 C 2.639460 0.000000 13 H 3.050072 1.140238 0.000000 14 H 3.632521 1.111781 1.783164 0.000000 15 C 1.483249 3.150754 3.695710 4.110015 0.000000 16 H 2.073736 3.967036 4.269816 5.004112 1.113439 17 H 2.108969 3.835186 4.567904 4.647097 1.111772 18 O 2.508742 2.803222 2.882445 3.334702 3.937054 19 S 1.607803 1.761822 2.404168 2.442479 2.710995 16 17 18 19 16 H 0.000000 17 H 1.807856 0.000000 18 O 4.530000 4.420144 0.000000 19 S 3.566140 3.133014 1.600792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720250 -1.507986 0.027268 2 6 0 -0.605938 -0.643789 0.034305 3 6 0 -0.834282 0.754112 0.015117 4 6 0 -2.153172 1.243395 0.000780 5 6 0 -3.240144 0.373094 -0.003701 6 6 0 -3.020951 -1.009291 0.006871 7 1 0 -1.561420 -2.585775 0.039242 8 1 0 -2.327075 2.319921 -0.011067 9 1 0 -4.255886 0.765597 -0.016446 10 1 0 -3.867502 -1.694986 0.001525 11 8 0 1.591441 1.187389 0.255700 12 6 0 0.775456 -1.317859 0.098697 13 1 0 0.939075 -1.645597 1.178493 14 1 0 0.737853 -2.265655 -0.481239 15 6 0 0.261123 1.788866 -0.006040 16 1 0 0.110139 2.527068 0.813721 17 1 0 0.318475 2.336393 -0.971939 18 8 0 3.446215 -0.499977 0.335702 19 16 0 2.052127 -0.208720 -0.395205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4599441 0.6597566 0.5325436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3757645412 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.008314 0.002481 -0.019255 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.432728254046E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003786004 0.000984268 0.000207532 2 6 0.014102025 -0.002450236 0.003225681 3 6 0.006160907 -0.009780148 -0.000421989 4 6 0.002092699 -0.000683781 -0.000385527 5 6 -0.000673176 -0.000768958 -0.000142505 6 6 -0.000065019 0.000583092 0.000031548 7 1 -0.000125424 -0.000271426 0.000184250 8 1 -0.000156369 -0.000011754 0.000138813 9 1 0.000009690 -0.000026465 0.000103709 10 1 -0.000062725 -0.000103686 0.000019615 11 8 -0.034648354 0.058699890 0.008964351 12 6 -0.040983268 0.004985343 0.021401615 13 1 -0.000821776 0.000019045 -0.010989133 14 1 0.006302296 0.004706167 0.000442517 15 6 0.016240968 -0.023603997 0.007885979 16 1 0.007863759 -0.003805234 0.001558115 17 1 0.002117486 -0.004294225 0.003343318 18 8 -0.077022684 0.011387419 -0.045339055 19 16 0.095882959 -0.035565314 0.009771166 ------------------------------------------------------------------- Cartesian Forces: Max 0.095882959 RMS 0.021809069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089343946 RMS 0.011584455 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01097 0.01366 0.01638 0.01828 0.02055 Eigenvalues --- 0.02068 0.02084 0.02126 0.02128 0.02149 Eigenvalues --- 0.03470 0.05504 0.06076 0.07043 0.07369 Eigenvalues --- 0.07776 0.10467 0.11602 0.11824 0.12320 Eigenvalues --- 0.15488 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21266 0.21991 0.22000 0.22709 0.24194 Eigenvalues --- 0.24688 0.31173 0.32395 0.32489 0.32643 Eigenvalues --- 0.32793 0.33420 0.34831 0.34947 0.34952 Eigenvalues --- 0.35014 0.39476 0.41131 0.41995 0.43551 Eigenvalues --- 0.44531 0.45328 0.45829 0.46527 0.55178 Eigenvalues --- 0.80111 RFO step: Lambda=-3.47392964D-02 EMin= 1.09693448D-02 Quartic linear search produced a step of 0.16230. Iteration 1 RMS(Cart)= 0.04742532 RMS(Int)= 0.00402091 Iteration 2 RMS(Cart)= 0.00378744 RMS(Int)= 0.00186132 Iteration 3 RMS(Cart)= 0.00002751 RMS(Int)= 0.00186122 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00186122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 -0.00319 0.00026 -0.00836 -0.00808 2.65675 R2 2.63272 -0.00063 0.00000 -0.00042 -0.00031 2.63241 R3 2.05885 0.00028 0.00013 0.00082 0.00095 2.05980 R4 2.67691 -0.01243 0.00211 -0.03516 -0.03379 2.64311 R5 2.90721 -0.02804 0.00974 -0.08267 -0.07253 2.83468 R6 2.65846 -0.00075 0.00006 -0.00265 -0.00269 2.65577 R7 2.84783 -0.00226 0.00006 -0.01198 -0.01301 2.83482 R8 2.63137 0.00059 -0.00021 0.00234 0.00211 2.63348 R9 2.06083 -0.00001 0.00014 -0.00001 0.00014 2.06097 R10 2.64504 -0.00135 -0.00003 -0.00086 -0.00080 2.64424 R11 2.05794 -0.00004 0.00015 -0.00007 0.00008 2.05802 R12 2.05872 0.00011 0.00013 0.00033 0.00046 2.05918 R13 2.80293 -0.03941 0.01128 -0.08631 -0.07566 2.72728 R14 3.03831 0.03377 0.03627 0.05162 0.08900 3.12730 R15 2.15474 -0.01074 0.00620 -0.03026 -0.02406 2.13068 R16 2.10096 -0.00438 0.00073 -0.01287 -0.01213 2.08883 R17 3.32936 0.01562 0.03631 0.04694 0.08381 3.41318 R18 2.10409 -0.00344 0.00048 -0.01037 -0.00989 2.09420 R19 2.10094 -0.00430 -0.00003 -0.01318 -0.01321 2.08774 R20 3.02506 -0.08934 0.00016 -0.17371 -0.17355 2.85151 A1 2.11584 -0.00057 0.00074 -0.00569 -0.00499 2.11085 A2 2.08403 0.00041 -0.00039 0.00358 0.00321 2.08724 A3 2.08332 0.00016 -0.00035 0.00210 0.00178 2.08510 A4 2.06839 0.00393 -0.00130 0.01478 0.01335 2.08175 A5 2.02777 -0.00138 -0.00304 0.00643 0.00360 2.03137 A6 2.18670 -0.00252 0.00433 -0.02115 -0.01690 2.16980 A7 2.08803 -0.00113 0.00033 -0.00298 -0.00212 2.08591 A8 2.16591 0.00339 0.00019 -0.00229 -0.00377 2.16215 A9 2.02918 -0.00225 -0.00049 0.00533 0.00594 2.03512 A10 2.11121 0.00059 0.00018 -0.00041 -0.00054 2.11066 A11 2.08626 -0.00016 -0.00021 0.00091 0.00085 2.08711 A12 2.08571 -0.00043 0.00003 -0.00048 -0.00030 2.08541 A13 2.08864 -0.00118 -0.00011 -0.00178 -0.00199 2.08666 A14 2.09770 0.00061 0.00006 0.00104 0.00114 2.09885 A15 2.09684 0.00057 0.00005 0.00075 0.00084 2.09768 A16 2.09422 -0.00164 0.00017 -0.00391 -0.00371 2.09051 A17 2.09469 0.00077 -0.00010 0.00166 0.00154 2.09622 A18 2.09428 0.00087 -0.00006 0.00225 0.00217 2.09645 A19 2.13847 -0.01458 0.02183 -0.04599 -0.02134 2.11713 A20 1.86965 0.00063 -0.00489 0.00680 0.00103 1.87068 A21 1.89792 0.00240 -0.00438 0.01289 0.00758 1.90551 A22 1.94238 0.00187 0.01187 0.02058 0.03199 1.97437 A23 1.82740 0.00005 -0.00272 -0.00203 -0.00426 1.82314 A24 1.92031 0.00384 0.01067 0.02805 0.03737 1.95768 A25 1.99870 -0.00837 -0.01079 -0.06357 -0.07332 1.92538 A26 1.95090 0.01068 -0.00577 0.03852 0.03059 1.98149 A27 1.92445 0.00209 -0.00285 0.02683 0.02394 1.94839 A28 1.96909 -0.00047 0.00442 0.00367 0.00921 1.97830 A29 1.83439 -0.01083 0.00557 -0.05941 -0.05339 1.78100 A30 1.88257 -0.00444 0.00011 -0.03095 -0.03033 1.85225 A31 1.89666 0.00202 -0.00134 0.01579 0.01329 1.90995 A32 1.79828 -0.00692 -0.03467 -0.04364 -0.07782 1.72046 A33 1.79535 0.00085 0.04924 0.00456 0.04028 1.83564 A34 1.96982 -0.01554 -0.02994 -0.11728 -0.14468 1.82514 D1 -0.00403 0.00051 -0.00053 0.00048 -0.00029 -0.00432 D2 3.11149 0.00138 -0.00116 0.00278 0.00176 3.11325 D3 3.13889 0.00010 -0.00002 0.00169 0.00149 3.14038 D4 -0.02877 0.00097 -0.00065 0.00398 0.00354 -0.02523 D5 -0.00277 0.00010 -0.00025 0.00086 0.00070 -0.00207 D6 3.14134 -0.00015 0.00025 0.00093 0.00125 -3.14059 D7 3.13749 0.00050 -0.00076 -0.00034 -0.00108 3.13641 D8 -0.00158 0.00026 -0.00026 -0.00028 -0.00053 -0.00211 D9 0.00902 -0.00085 0.00123 -0.00150 -0.00001 0.00901 D10 -3.12077 -0.00177 -0.00062 -0.00793 -0.00821 -3.12898 D11 -3.10391 -0.00184 0.00203 -0.00455 -0.00262 -3.10652 D12 0.04949 -0.00276 0.00018 -0.01098 -0.01082 0.03867 D13 -1.34986 0.00003 0.00831 0.00880 0.01757 -1.33229 D14 0.61612 0.00153 0.00024 0.01594 0.01677 0.63289 D15 2.83358 -0.00616 -0.00816 -0.04180 -0.04964 2.78393 D16 1.76366 0.00108 0.00755 0.01192 0.02027 1.78393 D17 -2.55355 0.00258 -0.00052 0.01906 0.01947 -2.53408 D18 -0.33609 -0.00510 -0.00893 -0.03868 -0.04694 -0.38303 D19 -0.00742 0.00060 -0.00119 0.00121 -0.00010 -0.00752 D20 3.13852 -0.00007 -0.00092 -0.00281 -0.00379 3.13473 D21 3.12327 0.00149 0.00053 0.00710 0.00746 3.13073 D22 -0.01398 0.00082 0.00080 0.00308 0.00377 -0.01021 D23 -0.19007 -0.00275 0.00487 0.00447 0.00919 -0.18088 D24 -2.22381 0.00281 0.00338 0.03755 0.04139 -2.18242 D25 1.93520 -0.00098 0.00406 -0.00474 -0.00085 1.93435 D26 2.96296 -0.00365 0.00306 -0.00171 0.00125 2.96422 D27 0.92922 0.00191 0.00158 0.03136 0.03346 0.96268 D28 -1.19495 -0.00187 0.00225 -0.01092 -0.00879 -1.20374 D29 0.00057 0.00003 0.00040 0.00020 0.00055 0.00112 D30 -3.13988 -0.00033 0.00027 -0.00241 -0.00211 3.14120 D31 3.13782 0.00070 0.00014 0.00423 0.00424 -3.14112 D32 -0.00263 0.00034 0.00001 0.00162 0.00158 -0.00105 D33 0.00454 -0.00039 0.00032 -0.00126 -0.00087 0.00367 D34 -3.13957 -0.00014 -0.00018 -0.00132 -0.00142 -3.14100 D35 -3.13819 -0.00003 0.00045 0.00135 0.00179 -3.13641 D36 0.00088 0.00021 -0.00005 0.00129 0.00124 0.00211 D37 0.73326 0.00291 0.00991 0.02589 0.03739 0.77065 D38 2.82087 0.00453 0.00689 0.04248 0.04889 2.86976 D39 -1.44109 -0.00048 0.00808 0.01745 0.02728 -1.41381 D40 -0.96695 -0.00256 0.00028 -0.03584 -0.03634 -1.00329 D41 -3.01793 0.01674 0.02156 0.10722 0.13438 -2.88355 D42 0.68549 0.00807 -0.00613 0.06340 0.05661 0.74210 D43 2.60923 -0.00090 0.01725 -0.00180 0.02172 2.63095 D44 -1.38408 0.00365 -0.01281 0.02403 0.00757 -1.37652 D45 0.53965 -0.00532 0.01056 -0.04117 -0.02732 0.51233 D46 2.84678 0.00632 -0.01032 0.04815 0.03535 2.88213 D47 -1.51267 -0.00265 0.01306 -0.01705 0.00046 -1.51221 Item Value Threshold Converged? Maximum Force 0.089344 0.000450 NO RMS Force 0.011584 0.000300 NO Maximum Displacement 0.291437 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-1.883860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432545 -1.358334 0.295952 2 6 0 -0.306133 -0.523789 0.402089 3 6 0 -0.457942 0.855576 0.227164 4 6 0 -1.732689 1.383397 -0.040217 5 6 0 -2.845680 0.550993 -0.142276 6 6 0 -2.692599 -0.829777 0.025070 7 1 0 -1.319906 -2.434152 0.430209 8 1 0 -1.853409 2.459465 -0.170420 9 1 0 -3.828517 0.971882 -0.349463 10 1 0 -3.556565 -1.489167 -0.053369 11 8 0 1.899978 1.266319 0.804627 12 6 0 0.993078 -1.196364 0.733507 13 1 0 0.970515 -1.440523 1.834029 14 1 0 1.030142 -2.181227 0.233016 15 6 0 0.673560 1.837632 0.302273 16 1 0 0.471473 2.638045 1.041607 17 1 0 0.923849 2.292653 -0.672847 18 8 0 3.498946 -0.616150 1.276361 19 16 0 2.437538 -0.209652 0.283835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405893 0.000000 3 C 2.419914 1.398676 0.000000 4 C 2.778522 2.422407 1.405371 0.000000 5 C 2.415476 2.810834 2.435272 1.393579 0.000000 6 C 1.393013 2.435363 2.806234 2.413261 1.399273 7 H 1.089998 2.162872 3.406834 3.868510 3.401002 8 H 3.869138 3.409053 2.162837 1.090619 2.151200 9 H 3.403991 3.899879 3.421521 2.158118 1.089056 10 H 2.156526 3.421215 3.895893 3.402693 2.162293 11 O 4.272384 2.869398 2.462105 3.731453 4.891788 12 C 2.470088 1.500047 2.563650 3.831921 4.307704 13 H 2.854319 2.126190 3.145565 4.335278 4.736588 14 H 2.597295 2.135724 3.381805 4.518234 4.756876 15 C 3.827521 2.558529 1.500124 2.472582 3.773343 16 H 4.489135 3.318260 2.168946 2.757320 4.094004 17 H 4.452064 3.255870 2.187363 2.878222 4.186196 18 O 5.082484 3.905317 4.350144 5.753396 6.605227 19 S 4.036974 2.764126 3.085730 4.475892 5.354675 6 7 8 9 10 6 C 0.000000 7 H 2.149986 0.000000 8 H 3.400232 4.959120 0.000000 9 H 2.162536 4.301405 2.479115 0.000000 10 H 1.089672 2.475780 4.301876 2.493670 0.000000 11 O 5.108140 4.919484 4.057368 5.851007 6.172740 12 C 3.771005 2.640834 4.720663 5.396470 4.626463 13 H 4.130829 2.864270 5.215580 5.798108 4.905007 14 H 3.965912 2.371831 5.478472 5.821336 4.647456 15 C 4.303829 4.715762 2.644937 4.630657 5.393332 16 H 4.803175 5.413874 2.627923 4.816752 5.870089 17 H 4.828598 5.347323 2.827265 4.943076 5.895764 18 O 6.320332 5.219429 6.340370 7.671823 7.232605 19 S 5.173956 4.369006 5.073733 6.407850 6.138415 11 12 13 14 15 11 O 0.000000 12 C 2.625325 0.000000 13 H 3.041473 1.127507 0.000000 14 H 3.601239 1.105360 1.765061 0.000000 15 C 1.443212 3.081101 3.630532 4.035242 0.000000 16 H 1.994598 3.881970 4.184698 4.918467 1.108204 17 H 2.046734 3.762428 4.497022 4.565905 1.104784 18 O 2.514541 2.628824 2.717268 3.103712 3.866872 19 S 1.654897 1.806175 2.463798 2.422901 2.702468 16 17 18 19 16 H 0.000000 17 H 1.806458 0.000000 18 O 4.450897 4.346455 0.000000 19 S 3.542458 3.077016 1.508952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695916 -1.507496 0.030596 2 6 0 -0.596428 -0.631507 0.048083 3 6 0 -0.821128 0.748752 0.021830 4 6 0 -2.139259 1.235121 -0.010459 5 6 0 -3.224954 0.361568 -0.025668 6 6 0 -3.000067 -1.019392 -0.007193 7 1 0 -1.526681 -2.584105 0.049761 8 1 0 -2.315891 2.311251 -0.024441 9 1 0 -4.241887 0.750519 -0.050327 10 1 0 -3.842261 -1.710727 -0.019417 11 8 0 1.580203 1.222698 0.288185 12 6 0 0.760466 -1.266148 0.126913 13 1 0 0.909392 -1.602624 1.192689 14 1 0 0.758009 -2.202591 -0.460358 15 6 0 0.273587 1.774408 0.021294 16 1 0 0.154749 2.499268 0.851096 17 1 0 0.360809 2.321203 -0.934716 18 8 0 3.296917 -0.613492 0.353114 19 16 0 2.086812 -0.176730 -0.435441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4436607 0.6737045 0.5427314 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 339.2353208662 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003257 0.001784 0.001237 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.659451039344E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004558829 -0.002529742 -0.000869078 2 6 0.007906207 -0.004987716 0.001450639 3 6 -0.000301410 0.003673911 -0.001899338 4 6 -0.002464399 0.001217093 -0.001220049 5 6 -0.000038935 0.001425603 -0.000202568 6 6 -0.000168572 -0.001140306 0.000167701 7 1 -0.000319365 -0.000004520 0.000122466 8 1 -0.000155675 -0.000134089 0.000048945 9 1 0.000300032 -0.000059829 0.000086729 10 1 0.000139549 0.000160257 0.000022309 11 8 -0.009393102 0.028913167 0.008792200 12 6 -0.016747356 0.000271909 0.004336205 13 1 0.004527696 0.002152795 -0.005792421 14 1 0.004732377 -0.001172639 0.000121404 15 6 0.013554658 -0.012806131 0.003783469 16 1 0.000796301 0.001018202 0.001798163 17 1 -0.002260120 0.000035066 -0.002144290 18 8 -0.023170750 0.010752227 -0.021943125 19 16 0.027621693 -0.026785257 0.013340640 ------------------------------------------------------------------- Cartesian Forces: Max 0.028913167 RMS 0.009080305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033628311 RMS 0.004566490 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.27D-02 DEPred=-1.88D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 8.4853D-01 1.1246D+00 Trust test= 1.20D+00 RLast= 3.75D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.01365 0.01639 0.01849 0.02055 Eigenvalues --- 0.02068 0.02084 0.02126 0.02128 0.02149 Eigenvalues --- 0.03461 0.05515 0.06028 0.07110 0.07554 Eigenvalues --- 0.08167 0.10173 0.12132 0.12221 0.12828 Eigenvalues --- 0.15161 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21384 0.21863 0.22000 0.22688 0.24216 Eigenvalues --- 0.24713 0.31142 0.32298 0.32414 0.32561 Eigenvalues --- 0.32776 0.33696 0.34571 0.34831 0.34949 Eigenvalues --- 0.34953 0.35017 0.39676 0.41187 0.42703 Eigenvalues --- 0.44338 0.45543 0.45821 0.46531 0.51354 Eigenvalues --- 0.79281 RFO step: Lambda=-4.64202939D-03 EMin= 1.09197940D-02 Quartic linear search produced a step of 0.28839. Iteration 1 RMS(Cart)= 0.02328774 RMS(Int)= 0.00061641 Iteration 2 RMS(Cart)= 0.00047352 RMS(Int)= 0.00045275 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00045275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65675 0.00525 -0.00233 0.01731 0.01498 2.67173 R2 2.63241 0.00028 -0.00009 0.00094 0.00086 2.63328 R3 2.05980 -0.00001 0.00027 -0.00019 0.00009 2.05988 R4 2.64311 0.00437 -0.00975 0.01929 0.00946 2.65257 R5 2.83468 -0.00437 -0.02092 0.00384 -0.01712 2.81756 R6 2.65577 0.00265 -0.00078 0.00808 0.00729 2.66305 R7 2.83482 0.00247 -0.00375 0.01177 0.00797 2.84280 R8 2.63348 -0.00020 0.00061 -0.00137 -0.00076 2.63273 R9 2.06097 -0.00012 0.00004 -0.00039 -0.00035 2.06062 R10 2.64424 0.00149 -0.00023 0.00417 0.00396 2.64820 R11 2.05802 -0.00031 0.00002 -0.00106 -0.00104 2.05698 R12 2.05918 -0.00021 0.00013 -0.00079 -0.00066 2.05852 R13 2.72728 -0.01223 -0.02182 -0.01499 -0.03680 2.69047 R14 3.12730 0.01830 0.02567 0.02255 0.04835 3.17565 R15 2.13068 -0.00621 -0.00694 -0.01523 -0.02217 2.10851 R16 2.08883 0.00115 -0.00350 0.00764 0.00414 2.09296 R17 3.41318 0.00383 0.02417 0.00922 0.03338 3.44656 R18 2.09420 0.00179 -0.00285 0.00956 0.00671 2.10091 R19 2.08774 0.00140 -0.00381 0.00851 0.00470 2.09244 R20 2.85151 -0.03363 -0.05005 -0.04816 -0.09821 2.75329 A1 2.11085 -0.00034 -0.00144 -0.00072 -0.00218 2.10867 A2 2.08724 0.00047 0.00093 0.00251 0.00344 2.09068 A3 2.08510 -0.00013 0.00051 -0.00179 -0.00127 2.08383 A4 2.08175 -0.00102 0.00385 -0.00613 -0.00225 2.07950 A5 2.03137 0.00352 0.00104 0.01851 0.01966 2.05103 A6 2.16980 -0.00248 -0.00487 -0.01226 -0.01729 2.15251 A7 2.08591 -0.00041 -0.00061 0.00061 0.00003 2.08594 A8 2.16215 0.00114 -0.00109 0.00146 0.00022 2.16237 A9 2.03512 -0.00073 0.00171 -0.00210 -0.00027 2.03486 A10 2.11066 0.00027 -0.00016 -0.00025 -0.00045 2.11021 A11 2.08711 0.00003 0.00025 0.00119 0.00146 2.08857 A12 2.08541 -0.00030 -0.00009 -0.00094 -0.00101 2.08440 A13 2.08666 0.00086 -0.00057 0.00323 0.00265 2.08931 A14 2.09885 -0.00049 0.00033 -0.00216 -0.00183 2.09702 A15 2.09768 -0.00037 0.00024 -0.00107 -0.00082 2.09686 A16 2.09051 0.00063 -0.00107 0.00331 0.00224 2.09275 A17 2.09622 -0.00028 0.00044 -0.00125 -0.00080 2.09542 A18 2.09645 -0.00036 0.00063 -0.00206 -0.00143 2.09502 A19 2.11713 -0.00952 -0.00615 -0.03660 -0.04213 2.07500 A20 1.87068 0.00400 0.00030 0.03299 0.03304 1.90372 A21 1.90551 0.00300 0.00219 0.03389 0.03600 1.94151 A22 1.97437 -0.00037 0.00923 -0.00209 0.00688 1.98125 A23 1.82314 0.00013 -0.00123 0.00299 0.00010 1.82324 A24 1.95768 -0.00328 0.01078 -0.04659 -0.03623 1.92146 A25 1.92538 -0.00313 -0.02114 -0.01797 -0.03926 1.88612 A26 1.98149 0.00670 0.00882 0.02917 0.03785 2.01934 A27 1.94839 0.00041 0.00690 -0.01098 -0.00434 1.94405 A28 1.97830 -0.00480 0.00266 -0.03278 -0.03029 1.94801 A29 1.78100 -0.00448 -0.01540 0.00067 -0.01474 1.76626 A30 1.85225 0.00126 -0.00875 0.02689 0.01837 1.87062 A31 1.90995 0.00102 0.00383 -0.00839 -0.00515 1.90480 A32 1.72046 0.00315 -0.02244 0.02775 0.00505 1.72551 A33 1.83564 -0.00344 0.01162 -0.00248 0.00617 1.84181 A34 1.82514 0.00208 -0.04172 0.03513 -0.00649 1.81865 D1 -0.00432 0.00027 -0.00008 0.00224 0.00216 -0.00216 D2 3.11325 0.00097 0.00051 0.00724 0.00791 3.12115 D3 3.14038 0.00007 0.00043 0.00343 0.00383 -3.13897 D4 -0.02523 0.00077 0.00102 0.00843 0.00957 -0.01566 D5 -0.00207 0.00018 0.00020 0.00262 0.00283 0.00076 D6 -3.14059 -0.00005 0.00036 0.00058 0.00093 -3.13966 D7 3.13641 0.00038 -0.00031 0.00144 0.00118 3.13760 D8 -0.00211 0.00015 -0.00015 -0.00060 -0.00072 -0.00283 D9 0.00901 -0.00064 0.00000 -0.00665 -0.00668 0.00233 D10 -3.12898 -0.00048 -0.00237 0.00008 -0.00237 -3.13135 D11 -3.10652 -0.00149 -0.00076 -0.01253 -0.01333 -3.11985 D12 0.03867 -0.00133 -0.00312 -0.00579 -0.00902 0.02965 D13 -1.33229 -0.00232 0.00507 -0.02899 -0.02422 -1.35651 D14 0.63289 0.00129 0.00484 0.00741 0.01258 0.64547 D15 2.78393 -0.00080 -0.01432 0.00779 -0.00669 2.77724 D16 1.78393 -0.00155 0.00585 -0.02358 -0.01796 1.76597 D17 -2.53408 0.00206 0.00562 0.01282 0.01885 -2.51523 D18 -0.38303 -0.00003 -0.01354 0.01320 -0.00043 -0.38346 D19 -0.00752 0.00057 -0.00003 0.00635 0.00635 -0.00117 D20 3.13473 0.00021 -0.00109 0.00364 0.00253 3.13726 D21 3.13073 0.00043 0.00215 0.00011 0.00236 3.13309 D22 -0.01021 0.00006 0.00109 -0.00261 -0.00146 -0.01167 D23 -0.18088 -0.00248 0.00265 -0.00871 -0.00604 -0.18692 D24 -2.18242 -0.00136 0.01194 -0.02086 -0.00868 -2.19110 D25 1.93435 0.00065 -0.00025 0.02432 0.02381 1.95816 D26 2.96422 -0.00232 0.00036 -0.00216 -0.00185 2.96237 D27 0.96268 -0.00121 0.00965 -0.01431 -0.00449 0.95819 D28 -1.20374 0.00081 -0.00253 0.03087 0.02800 -1.17574 D29 0.00112 -0.00012 0.00016 -0.00152 -0.00137 -0.00024 D30 3.14120 -0.00023 -0.00061 -0.00231 -0.00293 3.13826 D31 -3.14112 0.00025 0.00122 0.00119 0.00244 -3.13868 D32 -0.00105 0.00013 0.00046 0.00040 0.00088 -0.00017 D33 0.00367 -0.00025 -0.00025 -0.00294 -0.00322 0.00045 D34 -3.14100 -0.00002 -0.00041 -0.00091 -0.00132 3.14087 D35 -3.13641 -0.00014 0.00052 -0.00216 -0.00165 -3.13806 D36 0.00211 0.00009 0.00036 -0.00012 0.00025 0.00236 D37 0.77065 -0.00170 0.01078 -0.01378 -0.00222 0.76843 D38 2.86976 -0.00066 0.01410 -0.01192 0.00211 2.87187 D39 -1.41381 -0.00093 0.00787 -0.01104 -0.00315 -1.41696 D40 -1.00329 0.00156 -0.01048 0.01791 0.00773 -0.99556 D41 -2.88355 -0.00086 0.03875 -0.02813 0.01142 -2.87212 D42 0.74210 0.00246 0.01633 0.00092 0.01683 0.75893 D43 2.63095 0.00033 0.00626 0.01585 0.02340 2.65435 D44 -1.37652 -0.00007 0.00218 -0.00600 -0.00421 -1.38073 D45 0.51233 -0.00220 -0.00788 0.00893 0.00235 0.51468 D46 2.88213 0.00376 0.01019 0.03013 0.03902 2.92115 D47 -1.51221 0.00163 0.00013 0.04506 0.04559 -1.46662 Item Value Threshold Converged? Maximum Force 0.033628 0.000450 NO RMS Force 0.004566 0.000300 NO Maximum Displacement 0.097455 0.001800 NO RMS Displacement 0.023334 0.001200 NO Predicted change in Energy=-3.819816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451898 -1.370054 0.301258 2 6 0 -0.312490 -0.540596 0.413682 3 6 0 -0.455052 0.844545 0.236544 4 6 0 -1.727123 1.381016 -0.046222 5 6 0 -2.844172 0.555417 -0.153613 6 6 0 -2.704663 -0.828007 0.021041 7 1 0 -1.353567 -2.446845 0.439264 8 1 0 -1.841393 2.457128 -0.180267 9 1 0 -3.821530 0.983280 -0.369372 10 1 0 -3.574626 -1.478424 -0.061095 11 8 0 1.909452 1.302001 0.826038 12 6 0 0.986340 -1.195153 0.741775 13 1 0 1.011432 -1.429288 1.832421 14 1 0 1.075568 -2.181044 0.245062 15 6 0 0.684877 1.822652 0.319713 16 1 0 0.473477 2.630087 1.054119 17 1 0 0.905241 2.276886 -0.665761 18 8 0 3.471865 -0.610481 1.224791 19 16 0 2.441354 -0.196292 0.281772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413821 0.000000 3 C 2.429473 1.403680 0.000000 4 C 2.786553 2.430080 1.409227 0.000000 5 C 2.419251 2.816466 2.437972 1.393178 0.000000 6 C 1.393470 2.441160 2.811516 2.416587 1.401366 7 H 1.090043 2.172161 3.417847 3.876566 3.403966 8 H 3.876970 3.417114 2.167048 1.090433 2.150066 9 H 3.406330 3.904962 3.423383 2.156192 1.088507 10 H 2.156158 3.427311 3.900835 3.404392 2.163015 11 O 4.325962 2.915859 2.479446 3.740556 4.910605 12 C 2.483878 1.490990 2.548183 3.823672 4.305698 13 H 2.901027 2.134330 3.141292 4.350493 4.769598 14 H 2.654985 2.155506 3.390731 4.541827 4.797032 15 C 3.841812 2.566810 1.504344 2.479253 3.779432 16 H 4.502776 3.328833 2.172269 2.759269 4.095078 17 H 4.448753 3.253655 2.171671 2.848816 4.157385 18 O 5.066883 3.870933 4.302838 5.710605 6.568990 19 S 4.066387 2.778417 3.078077 4.468968 5.356436 6 7 8 9 10 6 C 0.000000 7 H 2.149653 0.000000 8 H 3.402627 4.966966 0.000000 9 H 2.163463 4.302382 2.475668 0.000000 10 H 1.089323 2.474126 4.301961 2.493187 0.000000 11 O 5.145388 4.985052 4.051643 5.862998 6.212317 12 C 3.778592 2.670845 4.710137 5.394055 4.639747 13 H 4.177559 2.927375 5.224342 5.833172 4.961828 14 H 4.021323 2.451338 5.495653 5.862767 4.712930 15 C 4.313257 4.732669 2.652279 4.635417 5.402359 16 H 4.808974 5.430596 2.629115 4.815120 5.874581 17 H 4.810766 5.351349 2.795029 4.909545 5.876834 18 O 6.296493 5.222459 6.294055 7.633809 7.215252 19 S 5.191198 4.414886 5.059253 6.406176 6.160636 11 12 13 14 15 11 O 0.000000 12 C 2.663647 0.000000 13 H 3.046177 1.115777 0.000000 14 H 3.628292 1.107549 1.757543 0.000000 15 C 1.423737 3.062052 3.601394 4.023405 0.000000 16 H 1.969227 3.872085 4.168174 4.915695 1.111752 17 H 2.045557 3.747371 4.470785 4.553213 1.107270 18 O 2.501545 2.598649 2.663342 3.027998 3.808753 19 S 1.680484 1.823840 2.443250 2.409556 2.676338 16 17 18 19 16 H 0.000000 17 H 1.808081 0.000000 18 O 4.418228 4.301004 0.000000 19 S 3.529515 3.061710 1.456980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722043 -1.511321 0.040825 2 6 0 -0.602680 -0.647888 0.060799 3 6 0 -0.809187 0.740081 0.025910 4 6 0 -2.123726 1.245335 -0.025321 5 6 0 -3.220356 0.386249 -0.043187 6 6 0 -3.017280 -0.999932 -0.010164 7 1 0 -1.573820 -2.590845 0.070026 8 1 0 -2.287116 2.323210 -0.048404 9 1 0 -4.230577 0.789941 -0.079722 10 1 0 -3.870908 -1.676520 -0.023239 11 8 0 1.601807 1.244354 0.309582 12 6 0 0.748306 -1.273326 0.142725 13 1 0 0.938497 -1.594022 1.194362 14 1 0 0.792584 -2.211162 -0.444785 15 6 0 0.302170 1.753945 0.029782 16 1 0 0.176769 2.489773 0.853689 17 1 0 0.363704 2.295314 -0.934158 18 8 0 3.259842 -0.628776 0.315129 19 16 0 2.091653 -0.181822 -0.432104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4371970 0.6746658 0.5428145 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 339.2967159329 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000399 0.000158 0.002992 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698309346946E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442443 0.002089182 -0.000364191 2 6 0.000274368 -0.002036980 -0.000528154 3 6 -0.001178577 -0.000529280 -0.000647923 4 6 0.000501828 -0.000846211 -0.000002066 5 6 0.000980796 0.000291868 0.000156333 6 6 0.001622872 -0.000197228 0.000213621 7 1 0.000505561 0.000721590 0.000109510 8 1 0.000210425 -0.000250731 0.000061594 9 1 0.000041902 -0.000137474 -0.000004382 10 1 0.000078553 0.000160585 0.000043637 11 8 -0.002305701 0.013172105 0.007061225 12 6 -0.006973513 0.000569449 -0.000416492 13 1 0.001209904 0.000940990 -0.001065509 14 1 0.000731547 0.000155636 0.000327153 15 6 0.002694606 -0.004419575 0.000846123 16 1 -0.001001641 0.001233008 0.000686718 17 1 -0.001063166 0.000305066 -0.001576142 18 8 0.007639604 -0.000289741 0.004376808 19 16 -0.004411811 -0.010932259 -0.009277862 ------------------------------------------------------------------- Cartesian Forces: Max 0.013172105 RMS 0.003339898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011725214 RMS 0.001826482 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.89D-03 DEPred=-3.82D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.5980D-01 Trust test= 1.02D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.01362 0.01635 0.01854 0.02055 Eigenvalues --- 0.02068 0.02084 0.02126 0.02128 0.02149 Eigenvalues --- 0.03408 0.05440 0.05879 0.07059 0.07448 Eigenvalues --- 0.08258 0.10247 0.12220 0.12587 0.12846 Eigenvalues --- 0.15968 0.16000 0.16000 0.16001 0.16195 Eigenvalues --- 0.20077 0.21662 0.22000 0.22643 0.24200 Eigenvalues --- 0.24685 0.30110 0.31210 0.32429 0.32686 Eigenvalues --- 0.32772 0.33282 0.34826 0.34927 0.34952 Eigenvalues --- 0.35014 0.35785 0.39902 0.41196 0.42960 Eigenvalues --- 0.44317 0.45825 0.46162 0.47018 0.56487 Eigenvalues --- 0.81804 RFO step: Lambda=-8.79426477D-04 EMin= 1.08263239D-02 Quartic linear search produced a step of 0.05835. Iteration 1 RMS(Cart)= 0.01347860 RMS(Int)= 0.00014970 Iteration 2 RMS(Cart)= 0.00016886 RMS(Int)= 0.00004714 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67173 -0.00329 0.00087 -0.00801 -0.00714 2.66460 R2 2.63328 -0.00185 0.00005 -0.00397 -0.00392 2.62935 R3 2.05988 -0.00065 0.00000 -0.00188 -0.00187 2.05801 R4 2.65257 -0.00136 0.00055 -0.00547 -0.00493 2.64764 R5 2.81756 -0.00345 -0.00100 -0.01435 -0.01539 2.80217 R6 2.66305 -0.00172 0.00043 -0.00398 -0.00356 2.65950 R7 2.84280 -0.00044 0.00047 -0.00191 -0.00141 2.84139 R8 2.63273 -0.00140 -0.00004 -0.00265 -0.00269 2.63003 R9 2.06062 -0.00028 -0.00002 -0.00081 -0.00083 2.05979 R10 2.64820 -0.00074 0.00023 -0.00114 -0.00091 2.64729 R11 2.05698 -0.00009 -0.00006 -0.00028 -0.00034 2.05664 R12 2.05852 -0.00016 -0.00004 -0.00047 -0.00050 2.05802 R13 2.69047 -0.00106 -0.00215 -0.00502 -0.00713 2.68334 R14 3.17565 0.01173 0.00282 0.01707 0.01992 3.19558 R15 2.10851 -0.00121 -0.00129 -0.00483 -0.00612 2.10239 R16 2.09296 -0.00023 0.00024 -0.00103 -0.00078 2.09218 R17 3.44656 0.00114 0.00195 0.00614 0.00804 3.45460 R18 2.10091 0.00154 0.00039 0.00466 0.00505 2.10596 R19 2.09244 0.00132 0.00027 0.00380 0.00407 2.09651 R20 2.75329 0.00832 -0.00573 0.00868 0.00295 2.75624 A1 2.10867 0.00037 -0.00013 0.00000 -0.00014 2.10852 A2 2.09068 -0.00079 0.00020 -0.00384 -0.00364 2.08704 A3 2.08383 0.00043 -0.00007 0.00384 0.00378 2.08761 A4 2.07950 0.00015 -0.00013 0.00155 0.00144 2.08094 A5 2.05103 -0.00057 0.00115 0.00204 0.00324 2.05426 A6 2.15251 0.00043 -0.00101 -0.00353 -0.00462 2.14789 A7 2.08594 0.00006 0.00000 0.00043 0.00042 2.08636 A8 2.16237 0.00123 0.00001 0.00168 0.00169 2.16406 A9 2.03486 -0.00128 -0.00002 -0.00212 -0.00213 2.03273 A10 2.11021 -0.00014 -0.00003 -0.00096 -0.00099 2.10922 A11 2.08857 -0.00012 0.00009 -0.00070 -0.00061 2.08795 A12 2.08440 0.00026 -0.00006 0.00166 0.00160 2.08600 A13 2.08931 -0.00034 0.00015 -0.00075 -0.00059 2.08872 A14 2.09702 0.00028 -0.00011 0.00108 0.00097 2.09799 A15 2.09686 0.00006 -0.00005 -0.00034 -0.00039 2.09647 A16 2.09275 -0.00009 0.00013 -0.00026 -0.00014 2.09261 A17 2.09542 0.00012 -0.00005 0.00061 0.00057 2.09599 A18 2.09502 -0.00003 -0.00008 -0.00035 -0.00043 2.09458 A19 2.07500 -0.00473 -0.00246 -0.02067 -0.02310 2.05190 A20 1.90372 0.00116 0.00193 0.01226 0.01419 1.91791 A21 1.94151 0.00020 0.00210 0.00376 0.00585 1.94736 A22 1.98125 0.00010 0.00040 -0.00244 -0.00214 1.97911 A23 1.82324 0.00012 0.00001 0.00233 0.00209 1.82533 A24 1.92146 -0.00080 -0.00211 -0.00751 -0.00963 1.91183 A25 1.88612 -0.00081 -0.00229 -0.00829 -0.01056 1.87556 A26 2.01934 0.00199 0.00221 0.01154 0.01381 2.03315 A27 1.94405 -0.00042 -0.00025 -0.00343 -0.00382 1.94023 A28 1.94801 -0.00218 -0.00177 -0.01468 -0.01651 1.93150 A29 1.76626 -0.00051 -0.00086 0.00494 0.00408 1.77033 A30 1.87062 0.00096 0.00107 0.00506 0.00616 1.87678 A31 1.90480 0.00035 -0.00030 -0.00177 -0.00219 1.90261 A32 1.72551 0.00017 0.00029 0.00003 0.00028 1.72579 A33 1.84181 -0.00184 0.00036 -0.00798 -0.00763 1.83418 A34 1.81865 0.00430 -0.00038 0.01804 0.01770 1.83635 D1 -0.00216 0.00028 0.00013 0.00194 0.00205 -0.00011 D2 3.12115 0.00059 0.00046 0.00556 0.00601 3.12717 D3 -3.13897 0.00010 0.00022 0.00244 0.00266 -3.13632 D4 -0.01566 0.00040 0.00056 0.00606 0.00662 -0.00905 D5 0.00076 0.00003 0.00017 0.00013 0.00030 0.00106 D6 -3.13966 -0.00007 0.00005 0.00069 0.00075 -3.13891 D7 3.13760 0.00021 0.00007 -0.00038 -0.00032 3.13728 D8 -0.00283 0.00011 -0.00004 0.00018 0.00013 -0.00270 D9 0.00233 -0.00046 -0.00039 -0.00295 -0.00333 -0.00099 D10 -3.13135 -0.00050 -0.00014 -0.00094 -0.00106 -3.13241 D11 -3.11985 -0.00077 -0.00078 -0.00686 -0.00760 -3.12745 D12 0.02965 -0.00081 -0.00053 -0.00484 -0.00533 0.02431 D13 -1.35651 -0.00101 -0.00141 -0.01777 -0.01923 -1.37575 D14 0.64547 -0.00007 0.00073 -0.00565 -0.00483 0.64064 D15 2.77724 -0.00091 -0.00039 -0.01548 -0.01584 2.76140 D16 1.76597 -0.00069 -0.00105 -0.01393 -0.01504 1.75093 D17 -2.51523 0.00024 0.00110 -0.00181 -0.00063 -2.51586 D18 -0.38346 -0.00059 -0.00003 -0.01164 -0.01164 -0.39510 D19 -0.00117 0.00033 0.00037 0.00196 0.00232 0.00115 D20 3.13726 0.00012 0.00015 0.00139 0.00153 3.13879 D21 3.13309 0.00038 0.00014 0.00011 0.00023 3.13332 D22 -0.01167 0.00017 -0.00009 -0.00046 -0.00055 -0.01223 D23 -0.18692 -0.00078 -0.00035 0.00737 0.00709 -0.17982 D24 -2.19110 -0.00113 -0.00051 -0.00410 -0.00454 -2.19564 D25 1.95816 0.00028 0.00139 0.01110 0.01244 1.97059 D26 2.96237 -0.00083 -0.00011 0.00932 0.00929 2.97166 D27 0.95819 -0.00117 -0.00026 -0.00215 -0.00234 0.95585 D28 -1.17574 0.00023 0.00163 0.01305 0.01463 -1.16111 D29 -0.00024 -0.00001 -0.00008 0.00013 0.00005 -0.00020 D30 3.13826 -0.00010 -0.00017 -0.00031 -0.00048 3.13779 D31 -3.13868 0.00019 0.00014 0.00070 0.00084 -3.13784 D32 -0.00017 0.00010 0.00005 0.00027 0.00031 0.00014 D33 0.00045 -0.00017 -0.00019 -0.00117 -0.00136 -0.00091 D34 3.14087 -0.00007 -0.00008 -0.00173 -0.00181 3.13907 D35 -3.13806 -0.00007 -0.00010 -0.00074 -0.00084 -3.13890 D36 0.00236 0.00003 0.00001 -0.00130 -0.00129 0.00108 D37 0.76843 -0.00105 -0.00013 -0.00557 -0.00562 0.76280 D38 2.87187 -0.00089 0.00012 -0.00050 -0.00029 2.87158 D39 -1.41696 -0.00037 -0.00018 0.00146 0.00127 -1.41569 D40 -0.99556 0.00103 0.00045 -0.00471 -0.00422 -0.99977 D41 -2.87212 -0.00316 0.00067 -0.02197 -0.02127 -2.89339 D42 0.75893 0.00127 0.00098 0.02185 0.02281 0.78174 D43 2.65435 0.00045 0.00137 0.01790 0.01925 2.67359 D44 -1.38073 0.00028 -0.00025 0.01326 0.01309 -1.36764 D45 0.51468 -0.00054 0.00014 0.00931 0.00953 0.52421 D46 2.92115 0.00100 0.00228 0.01886 0.02108 2.94223 D47 -1.46662 0.00018 0.00266 0.01491 0.01752 -1.44910 Item Value Threshold Converged? Maximum Force 0.011725 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.078142 0.001800 NO RMS Displacement 0.013524 0.001200 NO Predicted change in Energy=-4.606142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455165 -1.369700 0.304738 2 6 0 -0.317950 -0.544364 0.422146 3 6 0 -0.455015 0.838609 0.244399 4 6 0 -1.721282 1.378390 -0.048557 5 6 0 -2.838527 0.556341 -0.162486 6 6 0 -2.703210 -0.826509 0.016117 7 1 0 -1.356037 -2.444904 0.446675 8 1 0 -1.830098 2.454379 -0.184537 9 1 0 -3.813476 0.985330 -0.385875 10 1 0 -3.574238 -1.474606 -0.069465 11 8 0 1.913577 1.309438 0.835913 12 6 0 0.974196 -1.193783 0.749931 13 1 0 1.019796 -1.417651 1.838758 14 1 0 1.069984 -2.181034 0.258091 15 6 0 0.685142 1.814736 0.333996 16 1 0 0.464201 2.625469 1.066003 17 1 0 0.890607 2.268854 -0.657158 18 8 0 3.490829 -0.604371 1.183440 19 16 0 2.429760 -0.197797 0.269017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410043 0.000000 3 C 2.424988 1.401069 0.000000 4 C 2.783458 2.426497 1.407345 0.000000 5 C 2.416945 2.811878 2.434411 1.391754 0.000000 6 C 1.391394 2.435967 2.806975 2.414528 1.400887 7 H 1.089053 2.165705 3.410896 3.872498 3.402400 8 H 3.873441 3.412787 2.164614 1.089993 2.149410 9 H 3.403637 3.900201 3.420239 2.155355 1.088329 10 H 2.154415 3.422052 3.896026 3.401980 2.162099 11 O 4.336859 2.930444 2.486322 3.741556 4.913904 12 C 2.476073 1.482845 2.535512 3.810415 4.293285 13 H 2.912206 2.135177 3.131733 4.346644 4.773707 14 H 2.652699 2.152199 3.382906 4.533729 4.790257 15 C 3.836978 2.565018 1.503599 2.475404 3.774427 16 H 4.497206 3.327785 2.170913 2.752051 4.086378 17 H 4.434745 3.246491 2.160811 2.825825 4.133260 18 O 5.081407 3.884580 4.305075 5.710977 6.574155 19 S 4.057988 2.773710 3.065399 4.451558 5.339454 6 7 8 9 10 6 C 0.000000 7 H 2.149293 0.000000 8 H 3.401002 4.962473 0.000000 9 H 2.162648 4.301006 2.476375 0.000000 10 H 1.089056 2.475539 4.300255 2.491714 0.000000 11 O 5.152578 4.993693 4.045653 5.864891 6.219865 12 C 3.767850 2.662189 4.695358 5.381486 4.630175 13 H 4.187153 2.939001 5.216151 5.838136 4.974907 14 H 4.016252 2.447604 5.485750 5.855658 4.709047 15 C 4.307918 4.724790 2.646593 4.630734 5.396746 16 H 4.801136 5.422685 2.618573 4.805884 5.865909 17 H 4.790625 5.337168 2.767675 4.883587 5.856083 18 O 6.306989 5.236649 6.288050 7.638244 7.227880 19 S 5.177511 4.406053 5.038466 6.388010 6.147584 11 12 13 14 15 11 O 0.000000 12 C 2.675061 0.000000 13 H 3.039993 1.112537 0.000000 14 H 3.637159 1.107134 1.756069 0.000000 15 C 1.419964 3.050859 3.581148 4.014977 0.000000 16 H 1.971185 3.866094 4.153631 4.911433 1.114423 17 H 2.048464 3.738548 4.453830 4.546577 1.109425 18 O 2.504229 2.620836 2.682698 3.033584 3.800725 19 S 1.691027 1.828095 2.437237 2.404649 2.664245 16 17 18 19 16 H 0.000000 17 H 1.810602 0.000000 18 O 4.427882 4.290032 0.000000 19 S 3.531210 3.051419 1.458540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726591 -1.508218 0.049715 2 6 0 -0.607051 -0.651321 0.073789 3 6 0 -0.805551 0.734978 0.031741 4 6 0 -2.114864 1.246730 -0.034809 5 6 0 -3.214238 0.393606 -0.057986 6 6 0 -3.017349 -0.992705 -0.014839 7 1 0 -1.579086 -2.586586 0.087146 8 1 0 -2.271122 2.325043 -0.064936 9 1 0 -4.222381 0.800794 -0.105980 10 1 0 -3.873785 -1.665253 -0.030306 11 8 0 1.609709 1.249264 0.321277 12 6 0 0.735820 -1.274009 0.162023 13 1 0 0.942909 -1.579973 1.211422 14 1 0 0.786886 -2.215584 -0.418128 15 6 0 0.308836 1.744373 0.040398 16 1 0 0.173122 2.486594 0.860538 17 1 0 0.357883 2.281793 -0.928931 18 8 0 3.271703 -0.623594 0.284639 19 16 0 2.080013 -0.188300 -0.434897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4429553 0.6754378 0.5436827 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 339.4155037249 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000738 -0.000306 0.000834 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704723526936E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622282 -0.000637132 -0.000216610 2 6 0.000030668 -0.000355715 -0.000721465 3 6 -0.000093448 0.001009644 -0.000028773 4 6 -0.000245394 0.000702382 -0.000143393 5 6 -0.000473063 0.000177593 -0.000077006 6 6 -0.000553033 -0.000270085 -0.000102714 7 1 0.000090395 -0.000149313 0.000089321 8 1 -0.000025479 0.000106426 -0.000023329 9 1 -0.000107343 -0.000042099 -0.000056919 10 1 -0.000142538 0.000009717 -0.000010944 11 8 -0.001219812 0.008087333 0.006197418 12 6 0.001395851 -0.000598011 0.000273461 13 1 0.000198055 0.000430320 0.000460197 14 1 0.000300227 -0.000520893 0.000268190 15 6 0.000719754 -0.000359990 -0.000542665 16 1 -0.000420595 0.000379626 0.000093638 17 1 -0.000196922 0.000554425 -0.000769961 18 8 0.005001807 -0.000500787 0.003160412 19 16 -0.003636849 -0.008023442 -0.007848858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008087333 RMS 0.002251923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009123051 RMS 0.001224649 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.41D-04 DEPred=-4.61D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4270D+00 2.5231D-01 Trust test= 1.39D+00 RLast= 8.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01049 0.01340 0.01634 0.01810 0.02050 Eigenvalues --- 0.02067 0.02084 0.02126 0.02128 0.02149 Eigenvalues --- 0.02778 0.05122 0.05792 0.07056 0.07437 Eigenvalues --- 0.08346 0.10295 0.12027 0.12506 0.13240 Eigenvalues --- 0.15402 0.15969 0.16000 0.16000 0.16025 Eigenvalues --- 0.18015 0.21875 0.22002 0.22639 0.24177 Eigenvalues --- 0.24697 0.30205 0.31204 0.32456 0.32681 Eigenvalues --- 0.32787 0.33661 0.34826 0.34923 0.34953 Eigenvalues --- 0.35014 0.35827 0.39955 0.41212 0.43136 Eigenvalues --- 0.44439 0.45824 0.46263 0.53846 0.55426 Eigenvalues --- 0.71479 RFO step: Lambda=-4.79976167D-04 EMin= 1.04890374D-02 Quartic linear search produced a step of 0.67776. Iteration 1 RMS(Cart)= 0.02178491 RMS(Int)= 0.00035785 Iteration 2 RMS(Cart)= 0.00042897 RMS(Int)= 0.00009957 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 0.00135 -0.00484 0.00656 0.00170 2.66630 R2 2.62935 0.00078 -0.00266 0.00351 0.00086 2.63021 R3 2.05801 0.00017 -0.00127 0.00114 -0.00013 2.05788 R4 2.64764 0.00197 -0.00334 0.00638 0.00301 2.65064 R5 2.80217 0.00207 -0.01043 0.00759 -0.00292 2.79925 R6 2.65950 0.00096 -0.00241 0.00429 0.00187 2.66136 R7 2.84139 0.00078 -0.00095 0.00422 0.00335 2.84474 R8 2.63003 0.00067 -0.00182 0.00293 0.00113 2.63117 R9 2.05979 0.00011 -0.00056 0.00064 0.00008 2.05986 R10 2.64729 0.00052 -0.00061 0.00236 0.00177 2.64907 R11 2.05664 0.00009 -0.00023 0.00042 0.00020 2.05684 R12 2.05802 0.00011 -0.00034 0.00057 0.00023 2.05825 R13 2.68334 0.00101 -0.00483 0.00009 -0.00467 2.67867 R14 3.19558 0.00912 0.01350 0.01818 0.03175 3.22733 R15 2.10239 0.00037 -0.00415 0.00048 -0.00367 2.09872 R16 2.09218 0.00037 -0.00053 0.00164 0.00111 2.09329 R17 3.45460 -0.00031 0.00545 0.00241 0.00775 3.46235 R18 2.10596 0.00042 0.00342 0.00115 0.00457 2.11052 R19 2.09651 0.00088 0.00276 0.00336 0.00612 2.10263 R20 2.75624 0.00576 0.00200 0.00502 0.00702 2.76326 A1 2.10852 0.00019 -0.00010 0.00016 0.00002 2.10854 A2 2.08704 -0.00018 -0.00246 -0.00017 -0.00261 2.08443 A3 2.08761 0.00000 0.00256 0.00001 0.00259 2.09020 A4 2.08094 -0.00048 0.00098 -0.00146 -0.00042 2.08052 A5 2.05426 0.00007 0.00219 0.00434 0.00672 2.06099 A6 2.14789 0.00041 -0.00313 -0.00288 -0.00627 2.14162 A7 2.08636 -0.00008 0.00029 -0.00001 0.00027 2.08662 A8 2.16406 0.00051 0.00115 -0.00037 0.00067 2.16473 A9 2.03273 -0.00043 -0.00144 0.00041 -0.00093 2.03180 A10 2.10922 0.00013 -0.00067 0.00011 -0.00059 2.10863 A11 2.08795 -0.00005 -0.00042 0.00041 0.00000 2.08796 A12 2.08600 -0.00008 0.00109 -0.00051 0.00059 2.08659 A13 2.08872 0.00015 -0.00040 0.00086 0.00048 2.08919 A14 2.09799 0.00001 0.00066 0.00027 0.00092 2.09892 A15 2.09647 -0.00016 -0.00026 -0.00113 -0.00140 2.09507 A16 2.09261 0.00010 -0.00009 0.00033 0.00024 2.09285 A17 2.09599 0.00005 0.00038 0.00070 0.00109 2.09707 A18 2.09458 -0.00014 -0.00029 -0.00104 -0.00133 2.09326 A19 2.05190 -0.00198 -0.01566 -0.01372 -0.02945 2.02245 A20 1.91791 0.00038 0.00962 0.00721 0.01688 1.93479 A21 1.94736 0.00025 0.00396 0.00391 0.00784 1.95519 A22 1.97911 -0.00052 -0.00145 -0.00843 -0.01028 1.96883 A23 1.82533 -0.00006 0.00142 0.00114 0.00227 1.82761 A24 1.91183 0.00020 -0.00653 -0.00055 -0.00698 1.90484 A25 1.87556 -0.00023 -0.00716 -0.00274 -0.00969 1.86587 A26 2.03315 0.00035 0.00936 0.00252 0.01185 2.04500 A27 1.94023 -0.00022 -0.00259 -0.00260 -0.00531 1.93492 A28 1.93150 -0.00039 -0.01119 -0.00072 -0.01199 1.91951 A29 1.77033 -0.00007 0.00276 0.00040 0.00320 1.77353 A30 1.87678 0.00042 0.00417 0.00265 0.00687 1.88365 A31 1.90261 -0.00006 -0.00148 -0.00236 -0.00400 1.89861 A32 1.72579 0.00021 0.00019 -0.00497 -0.00520 1.72059 A33 1.83418 -0.00116 -0.00517 -0.01225 -0.01730 1.81687 A34 1.83635 0.00155 0.01199 0.00524 0.01735 1.85369 D1 -0.00011 0.00020 0.00139 0.00164 0.00299 0.00289 D2 3.12717 0.00028 0.00408 0.00164 0.00570 3.13287 D3 -3.13632 0.00009 0.00180 0.00213 0.00391 -3.13240 D4 -0.00905 0.00016 0.00448 0.00214 0.00662 -0.00243 D5 0.00106 -0.00001 0.00020 -0.00066 -0.00045 0.00062 D6 -3.13891 -0.00006 0.00051 -0.00035 0.00017 -3.13874 D7 3.13728 0.00010 -0.00022 -0.00116 -0.00139 3.13589 D8 -0.00270 0.00005 0.00009 -0.00085 -0.00077 -0.00347 D9 -0.00099 -0.00027 -0.00225 -0.00102 -0.00324 -0.00423 D10 -3.13241 -0.00040 -0.00072 -0.00369 -0.00433 -3.13674 D11 -3.12745 -0.00035 -0.00515 -0.00109 -0.00619 -3.13364 D12 0.02431 -0.00048 -0.00361 -0.00375 -0.00728 0.01703 D13 -1.37575 -0.00055 -0.01304 -0.02007 -0.03321 -1.40896 D14 0.64064 -0.00024 -0.00327 -0.01196 -0.01504 0.62560 D15 2.76140 -0.00072 -0.01073 -0.01877 -0.02936 2.73204 D16 1.75093 -0.00047 -0.01019 -0.02005 -0.03034 1.72059 D17 -2.51586 -0.00016 -0.00043 -0.01194 -0.01218 -2.52804 D18 -0.39510 -0.00065 -0.00789 -0.01875 -0.02650 -0.42160 D19 0.00115 0.00016 0.00157 -0.00056 0.00099 0.00215 D20 3.13879 0.00005 0.00104 0.00003 0.00106 3.13986 D21 3.13332 0.00029 0.00016 0.00191 0.00201 3.13533 D22 -0.01223 0.00018 -0.00038 0.00249 0.00208 -0.01014 D23 -0.17982 -0.00037 0.00481 0.00848 0.01336 -0.16646 D24 -2.19564 -0.00035 -0.00308 0.00820 0.00520 -2.19043 D25 1.97059 0.00015 0.00843 0.01344 0.02176 1.99235 D26 2.97166 -0.00050 0.00629 0.00590 0.01230 2.98395 D27 0.95585 -0.00048 -0.00159 0.00561 0.00414 0.95998 D28 -1.16111 0.00002 0.00992 0.01085 0.02069 -1.14042 D29 -0.00020 0.00003 0.00003 0.00154 0.00157 0.00137 D30 3.13779 -0.00003 -0.00032 0.00154 0.00123 3.13901 D31 -3.13784 0.00014 0.00057 0.00096 0.00150 -3.13634 D32 0.00014 0.00008 0.00021 0.00096 0.00116 0.00130 D33 -0.00091 -0.00010 -0.00092 -0.00093 -0.00184 -0.00275 D34 3.13907 -0.00005 -0.00122 -0.00124 -0.00245 3.13661 D35 -3.13890 -0.00004 -0.00057 -0.00094 -0.00150 -3.14040 D36 0.00108 0.00001 -0.00087 -0.00124 -0.00212 -0.00104 D37 0.76280 -0.00027 -0.00381 0.00492 0.00111 0.76392 D38 2.87158 -0.00041 -0.00020 0.00332 0.00319 2.87477 D39 -1.41569 -0.00035 0.00086 0.00185 0.00268 -1.41301 D40 -0.99977 -0.00065 -0.00286 -0.02400 -0.02672 -1.02650 D41 -2.89339 -0.00207 -0.01441 -0.02479 -0.03912 -2.93251 D42 0.78174 0.00088 0.01546 0.03097 0.04642 0.82816 D43 2.67359 0.00011 0.01304 0.01755 0.03050 2.70410 D44 -1.36764 0.00061 0.00887 0.02797 0.03697 -1.33068 D45 0.52421 -0.00017 0.00646 0.01455 0.02105 0.54527 D46 2.94223 0.00069 0.01429 0.02833 0.04266 2.98489 D47 -1.44910 -0.00008 0.01187 0.01491 0.02675 -1.42235 Item Value Threshold Converged? Maximum Force 0.009123 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.130897 0.001800 NO RMS Displacement 0.021890 0.001200 NO Predicted change in Energy=-3.735097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463630 -1.372940 0.308371 2 6 0 -0.323565 -0.551057 0.432973 3 6 0 -0.455097 0.833705 0.252453 4 6 0 -1.717535 1.377476 -0.054087 5 6 0 -2.836302 0.557857 -0.177505 6 6 0 -2.707388 -0.825810 0.006778 7 1 0 -1.367319 -2.447525 0.456286 8 1 0 -1.821485 2.453609 -0.193024 9 1 0 -3.808151 0.988039 -0.412319 10 1 0 -3.580929 -1.469971 -0.084287 11 8 0 1.918652 1.313555 0.851820 12 6 0 0.967745 -1.195640 0.766565 13 1 0 1.040137 -1.395055 1.856711 14 1 0 1.070320 -2.190844 0.291071 15 6 0 0.687278 1.808793 0.354086 16 1 0 0.456176 2.616943 1.089490 17 1 0 0.880829 2.272453 -0.638677 18 8 0 3.519003 -0.594741 1.114172 19 16 0 2.414354 -0.202019 0.240271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410945 0.000000 3 C 2.426838 1.402659 0.000000 4 C 2.785790 2.428913 1.408333 0.000000 5 C 2.418322 2.813578 2.435383 1.392353 0.000000 6 C 1.391849 2.437160 2.808409 2.416192 1.401825 7 H 1.088985 2.164846 3.411769 3.874760 3.404692 8 H 3.875813 3.415209 2.165538 1.090033 2.150341 9 H 3.404467 3.902009 3.421799 2.156541 1.088432 10 H 2.155586 3.423797 3.897582 3.403102 2.162232 11 O 4.353438 2.946141 2.494831 3.747880 4.923431 12 C 2.480516 1.481300 2.531211 3.808558 4.293809 13 H 2.943925 2.144538 3.126778 4.352336 4.793608 14 H 2.662737 2.156839 3.387667 4.541385 4.799648 15 C 3.840822 2.568446 1.505373 2.477047 3.776645 16 H 4.496106 3.327948 2.170481 2.751194 4.084792 17 H 4.436471 3.251339 2.156109 2.809666 4.119415 18 O 5.107008 3.902725 4.310045 5.716274 6.586866 19 S 4.051475 2.766796 3.050675 4.433278 5.321779 6 7 8 9 10 6 C 0.000000 7 H 2.151233 0.000000 8 H 3.402842 4.964775 0.000000 9 H 2.162723 4.302933 2.478473 0.000000 10 H 1.089178 2.479496 4.301389 2.490191 0.000000 11 O 5.166356 5.009968 4.047227 5.873694 6.234557 12 C 3.771028 2.667586 4.692295 5.382137 4.635692 13 H 4.217848 2.977369 5.215602 5.859482 5.012718 14 H 4.026813 2.456678 5.492525 5.865112 4.721723 15 C 4.311092 4.727373 2.647453 4.633562 5.400005 16 H 4.799266 5.419864 2.619019 4.805543 5.863347 17 H 4.784470 5.341471 2.744799 4.866979 5.849818 18 O 6.328322 5.267045 6.286653 7.650003 7.253369 19 S 5.164869 4.403409 5.018210 6.368805 6.136486 11 12 13 14 15 11 O 0.000000 12 C 2.684688 0.000000 13 H 3.019630 1.110597 0.000000 14 H 3.648961 1.107722 1.756537 0.000000 15 C 1.417491 3.045556 3.556267 4.018431 0.000000 16 H 1.973358 3.860281 4.126230 4.912175 1.116841 17 H 2.053812 3.742983 4.438801 4.563043 1.112664 18 O 2.504305 2.644017 2.708624 3.036624 3.791223 19 S 1.707828 1.832196 2.434068 2.400923 2.653132 16 17 18 19 16 H 0.000000 17 H 1.812612 0.000000 18 O 4.438066 4.272381 0.000000 19 S 3.535842 3.040931 1.462253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735916 -1.507667 0.062724 2 6 0 -0.610722 -0.656916 0.093160 3 6 0 -0.800982 0.731727 0.039063 4 6 0 -2.107082 1.251001 -0.049587 5 6 0 -3.211084 0.403179 -0.081588 6 6 0 -3.022922 -0.984739 -0.023334 7 1 0 -1.592887 -2.586037 0.113223 8 1 0 -2.256466 2.329990 -0.090057 9 1 0 -4.216676 0.814381 -0.147793 10 1 0 -3.884092 -1.651292 -0.043408 11 8 0 1.620106 1.251063 0.343702 12 6 0 0.730264 -1.277606 0.196852 13 1 0 0.958323 -1.552828 1.248359 14 1 0 0.790936 -2.231434 -0.363130 15 6 0 0.319440 1.736930 0.058252 16 1 0 0.172338 2.480896 0.878135 17 1 0 0.361507 2.277940 -0.913118 18 8 0 3.289072 -0.613045 0.237884 19 16 0 2.064226 -0.197575 -0.444259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4403019 0.6746360 0.5435792 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 339.1929861090 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000920 -0.000443 0.000999 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709555925931E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250580 0.000106220 -0.000117844 2 6 -0.001297188 0.001066535 -0.000764078 3 6 -0.000007176 0.000081706 0.000584409 4 6 0.000156391 -0.000304279 0.000052513 5 6 0.000231383 -0.000332277 0.000122918 6 6 -0.000037049 0.000370893 -0.000024850 7 1 -0.000111866 -0.000144350 -0.000019708 8 1 -0.000039415 -0.000015464 -0.000008090 9 1 0.000032446 0.000020594 -0.000019690 10 1 0.000043919 -0.000011185 -0.000004273 11 8 -0.000682705 0.001548453 0.003704082 12 6 0.005746593 -0.000346640 -0.000473833 13 1 -0.001102142 0.000366343 0.001017584 14 1 -0.000661565 -0.000443140 0.000570947 15 6 -0.001757632 0.002528955 -0.001911776 16 1 0.000054731 -0.000434529 -0.000473666 17 1 0.000337185 0.000178855 0.000582577 18 8 0.001323569 -0.000518883 0.000611545 19 16 -0.002480060 -0.003717807 -0.003428767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746593 RMS 0.001362273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004136872 RMS 0.000700727 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.83D-04 DEPred=-3.74D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1384D-01 Trust test= 1.29D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00938 0.01258 0.01595 0.01680 0.02046 Eigenvalues --- 0.02067 0.02084 0.02126 0.02127 0.02148 Eigenvalues --- 0.02259 0.04995 0.05866 0.07219 0.07476 Eigenvalues --- 0.08263 0.11313 0.11897 0.12423 0.13264 Eigenvalues --- 0.15708 0.16000 0.16000 0.16003 0.16091 Eigenvalues --- 0.20735 0.21999 0.22567 0.23528 0.24154 Eigenvalues --- 0.24833 0.29620 0.31595 0.32431 0.32726 Eigenvalues --- 0.32785 0.33397 0.34826 0.34917 0.34955 Eigenvalues --- 0.35016 0.36162 0.40159 0.41216 0.43905 Eigenvalues --- 0.44532 0.45828 0.46303 0.52289 0.54712 Eigenvalues --- 0.65331 RFO step: Lambda=-2.68705245D-04 EMin= 9.37698766D-03 Quartic linear search produced a step of 0.44689. Iteration 1 RMS(Cart)= 0.02147324 RMS(Int)= 0.00034576 Iteration 2 RMS(Cart)= 0.00042539 RMS(Int)= 0.00011596 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66630 -0.00008 0.00076 -0.00286 -0.00212 2.66418 R2 2.63021 -0.00014 0.00038 -0.00189 -0.00149 2.62872 R3 2.05788 0.00013 -0.00006 -0.00021 -0.00027 2.05762 R4 2.65064 0.00043 0.00134 -0.00086 0.00046 2.65110 R5 2.79925 0.00201 -0.00130 0.00136 -0.00002 2.79924 R6 2.66136 -0.00034 0.00083 -0.00247 -0.00165 2.65971 R7 2.84474 -0.00024 0.00150 -0.00135 0.00024 2.84498 R8 2.63117 -0.00025 0.00051 -0.00182 -0.00129 2.62988 R9 2.05986 -0.00001 0.00003 -0.00038 -0.00034 2.05952 R10 2.64907 -0.00049 0.00079 -0.00177 -0.00093 2.64814 R11 2.05684 -0.00002 0.00009 -0.00025 -0.00016 2.05668 R12 2.05825 -0.00003 0.00010 -0.00035 -0.00024 2.05801 R13 2.67867 0.00169 -0.00209 0.00220 0.00019 2.67886 R14 3.22733 0.00414 0.01419 0.00987 0.02405 3.25138 R15 2.09872 0.00086 -0.00164 0.00080 -0.00083 2.09789 R16 2.09329 0.00009 0.00050 -0.00002 0.00047 2.09377 R17 3.46235 -0.00230 0.00346 -0.00346 -0.00008 3.46227 R18 2.11052 -0.00064 0.00204 -0.00111 0.00093 2.11145 R19 2.10263 -0.00039 0.00274 -0.00073 0.00200 2.10463 R20 2.76326 0.00150 0.00314 0.00177 0.00491 2.76817 A1 2.10854 0.00008 0.00001 -0.00007 -0.00012 2.10842 A2 2.08443 0.00009 -0.00117 0.00012 -0.00101 2.08342 A3 2.09020 -0.00017 0.00116 -0.00006 0.00113 2.09133 A4 2.08052 -0.00020 -0.00019 0.00026 0.00014 2.08066 A5 2.06099 -0.00080 0.00300 -0.00167 0.00159 2.06258 A6 2.14162 0.00100 -0.00280 0.00142 -0.00171 2.13990 A7 2.08662 -0.00010 0.00012 -0.00022 -0.00010 2.08652 A8 2.16473 0.00029 0.00030 0.00060 0.00073 2.16546 A9 2.03180 -0.00018 -0.00042 -0.00037 -0.00062 2.03118 A10 2.10863 0.00012 -0.00026 -0.00007 -0.00037 2.10826 A11 2.08796 -0.00002 0.00000 0.00004 0.00006 2.08802 A12 2.08659 -0.00010 0.00026 0.00003 0.00031 2.08690 A13 2.08919 0.00008 0.00021 0.00014 0.00037 2.08956 A14 2.09892 -0.00007 0.00041 -0.00025 0.00016 2.09907 A15 2.09507 -0.00001 -0.00063 0.00011 -0.00053 2.09454 A16 2.09285 0.00001 0.00011 -0.00004 0.00008 2.09293 A17 2.09707 -0.00004 0.00048 -0.00022 0.00026 2.09733 A18 2.09326 0.00003 -0.00059 0.00026 -0.00034 2.09292 A19 2.02245 0.00022 -0.01316 -0.00589 -0.01931 2.00314 A20 1.93479 -0.00067 0.00755 -0.00234 0.00528 1.94007 A21 1.95519 -0.00023 0.00350 -0.00177 0.00185 1.95704 A22 1.96883 -0.00075 -0.00459 -0.00902 -0.01411 1.95472 A23 1.82761 -0.00004 0.00101 0.00101 0.00189 1.82949 A24 1.90484 0.00120 -0.00312 0.00564 0.00265 1.90750 A25 1.86587 0.00062 -0.00433 0.00772 0.00358 1.86945 A26 2.04500 -0.00148 0.00530 -0.00590 -0.00074 2.04425 A27 1.93492 0.00004 -0.00237 -0.00081 -0.00313 1.93180 A28 1.91951 0.00108 -0.00536 0.00426 -0.00114 1.91837 A29 1.77353 0.00051 0.00143 0.00190 0.00336 1.77689 A30 1.88365 0.00012 0.00307 0.00131 0.00445 1.88810 A31 1.89861 -0.00030 -0.00179 -0.00082 -0.00266 1.89594 A32 1.72059 -0.00042 -0.00232 -0.00828 -0.01125 1.70934 A33 1.81687 0.00001 -0.00773 -0.00480 -0.01228 1.80459 A34 1.85369 -0.00047 0.00775 0.00219 0.01000 1.86369 D1 0.00289 0.00011 0.00134 -0.00007 0.00126 0.00415 D2 3.13287 0.00005 0.00255 0.00077 0.00333 3.13619 D3 -3.13240 0.00004 0.00175 -0.00012 0.00162 -3.13079 D4 -0.00243 -0.00002 0.00296 0.00072 0.00369 0.00126 D5 0.00062 -0.00003 -0.00020 0.00022 0.00002 0.00064 D6 -3.13874 -0.00005 0.00008 -0.00026 -0.00018 -3.13892 D7 3.13589 0.00004 -0.00062 0.00027 -0.00034 3.13554 D8 -0.00347 0.00002 -0.00034 -0.00020 -0.00054 -0.00401 D9 -0.00423 -0.00012 -0.00145 -0.00018 -0.00162 -0.00585 D10 -3.13674 -0.00030 -0.00193 -0.00105 -0.00294 -3.13968 D11 -3.13364 -0.00004 -0.00277 -0.00104 -0.00381 -3.13745 D12 0.01703 -0.00022 -0.00325 -0.00191 -0.00513 0.01190 D13 -1.40896 -0.00001 -0.01484 -0.01881 -0.03375 -1.44270 D14 0.62560 -0.00064 -0.00672 -0.02017 -0.02680 0.59880 D15 2.73204 -0.00054 -0.01312 -0.01789 -0.03092 2.70113 D16 1.72059 -0.00009 -0.01356 -0.01795 -0.03159 1.68900 D17 -2.52804 -0.00071 -0.00544 -0.01930 -0.02464 -2.55268 D18 -0.42160 -0.00061 -0.01184 -0.01703 -0.02876 -0.45036 D19 0.00215 0.00005 0.00044 0.00028 0.00073 0.00288 D20 3.13986 -0.00001 0.00047 -0.00002 0.00046 3.14032 D21 3.13533 0.00021 0.00090 0.00109 0.00196 3.13729 D22 -0.01014 0.00016 0.00093 0.00079 0.00169 -0.00845 D23 -0.16646 0.00001 0.00597 0.00728 0.01323 -0.15323 D24 -2.19043 0.00031 0.00233 0.00938 0.01170 -2.17873 D25 1.99235 -0.00005 0.00972 0.00813 0.01777 2.01012 D26 2.98395 -0.00016 0.00550 0.00644 0.01195 2.99591 D27 0.95998 0.00014 0.00185 0.00854 0.01042 0.97040 D28 -1.14042 -0.00023 0.00925 0.00729 0.01648 -1.12394 D29 0.00137 0.00003 0.00070 -0.00013 0.00056 0.00193 D30 3.13901 0.00000 0.00055 0.00044 0.00099 3.14001 D31 -3.13634 0.00009 0.00067 0.00017 0.00082 -3.13552 D32 0.00130 0.00005 0.00052 0.00074 0.00126 0.00256 D33 -0.00275 -0.00004 -0.00082 -0.00012 -0.00094 -0.00368 D34 3.13661 -0.00002 -0.00110 0.00035 -0.00074 3.13588 D35 -3.14040 -0.00001 -0.00067 -0.00069 -0.00137 3.14142 D36 -0.00104 0.00001 -0.00095 -0.00022 -0.00117 -0.00221 D37 0.76392 0.00039 0.00050 0.00708 0.00744 0.77136 D38 2.87477 0.00000 0.00142 0.00421 0.00555 2.88032 D39 -1.41301 -0.00006 0.00120 0.00463 0.00576 -1.40725 D40 -1.02650 -0.00158 -0.01194 -0.02448 -0.03632 -1.06282 D41 -2.93251 -0.00095 -0.01748 -0.02298 -0.04046 -2.97297 D42 0.82816 0.00040 0.02074 0.02526 0.04594 0.87410 D43 2.70410 0.00015 0.01363 0.01775 0.03124 2.73533 D44 -1.33068 0.00091 0.01652 0.03041 0.04702 -1.28366 D45 0.54527 0.00065 0.00941 0.02290 0.03231 0.57757 D46 2.98489 0.00007 0.01906 0.02267 0.04174 3.02663 D47 -1.42235 -0.00019 0.01195 0.01516 0.02703 -1.39532 Item Value Threshold Converged? Maximum Force 0.004137 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.135202 0.001800 NO RMS Displacement 0.021609 0.001200 NO Predicted change in Energy=-1.877891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465215 -1.373192 0.310557 2 6 0 -0.326270 -0.552739 0.441944 3 6 0 -0.455230 0.832165 0.258784 4 6 0 -1.713862 1.376076 -0.058941 5 6 0 -2.831403 0.557131 -0.190005 6 6 0 -2.705328 -0.825751 -0.001649 7 1 0 -1.370063 -2.447224 0.462160 8 1 0 -1.815877 2.451888 -0.200358 9 1 0 -3.800903 0.987021 -0.434477 10 1 0 -3.578854 -1.468915 -0.098198 11 8 0 1.917028 1.308262 0.865455 12 6 0 0.963750 -1.196170 0.782634 13 1 0 1.050125 -1.366411 1.876254 14 1 0 1.060182 -2.203107 0.330545 15 6 0 0.686062 1.807607 0.370536 16 1 0 0.449340 2.608672 1.112622 17 1 0 0.876487 2.283570 -0.618191 18 8 0 3.537065 -0.593839 1.042626 19 16 0 2.396058 -0.208216 0.208848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409823 0.000000 3 C 2.426180 1.402903 0.000000 4 C 2.785108 2.428297 1.407460 0.000000 5 C 2.417267 2.811914 2.433773 1.391671 0.000000 6 C 1.391059 2.435411 2.807036 2.415436 1.401333 7 H 1.088844 2.163096 3.410670 3.873934 3.403966 8 H 3.874949 3.414566 2.164641 1.089851 2.149768 9 H 3.403104 3.900262 3.420251 2.155953 1.088348 10 H 2.154928 3.422051 3.896079 3.402016 2.161475 11 O 4.351743 2.945347 2.494459 3.747327 4.921969 12 C 2.480738 1.481292 2.530231 3.807139 4.292234 13 H 2.962835 2.147969 3.117056 4.348084 4.799552 14 H 2.658343 2.158327 3.393302 4.545060 4.799408 15 C 3.840452 2.569271 1.505498 2.475945 3.774978 16 H 4.490441 3.323537 2.168701 2.751598 4.082760 17 H 4.440501 3.258092 2.156185 2.801109 4.112466 18 O 5.115283 3.909971 4.311185 5.715440 6.587981 19 S 4.034469 2.753925 3.035578 4.412838 5.298225 6 7 8 9 10 6 C 0.000000 7 H 2.151099 0.000000 8 H 3.401988 4.963766 0.000000 9 H 2.161889 4.301974 2.478099 0.000000 10 H 1.089050 2.479888 4.300142 2.488777 0.000000 11 O 5.164499 5.007123 4.047025 5.872627 6.232660 12 C 3.770205 2.667306 4.690514 5.380483 4.635246 13 H 4.233469 3.004185 5.206312 5.866054 5.033529 14 H 4.023249 2.446018 5.497504 5.864497 4.716303 15 C 4.309829 4.726482 2.645886 4.631874 5.398594 16 H 4.794663 5.412523 2.622919 4.804979 5.858254 17 H 4.783032 5.347388 2.729786 4.857238 5.848213 18 O 6.333385 5.277488 6.282949 7.650276 7.259721 19 S 5.142937 4.388734 4.998400 6.343878 6.114181 11 12 13 14 15 11 O 0.000000 12 C 2.681003 0.000000 13 H 2.987827 1.110156 0.000000 14 H 3.653769 1.107974 1.757662 0.000000 15 C 1.417592 3.044605 3.531872 4.028324 0.000000 16 H 1.976427 3.853613 4.092109 4.913043 1.117333 17 H 2.057950 3.752136 4.424338 4.589566 1.113725 18 O 2.504776 2.655626 2.734351 3.038380 3.787726 19 S 1.720555 1.832155 2.435815 2.403948 2.648353 16 17 18 19 16 H 0.000000 17 H 1.812142 0.000000 18 O 4.449160 4.256346 0.000000 19 S 3.541381 3.033495 1.464851 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734930 -1.506149 0.073421 2 6 0 -0.609884 -0.657365 0.111329 3 6 0 -0.797410 0.731404 0.045797 4 6 0 -2.100700 1.251441 -0.063468 5 6 0 -3.204538 0.404881 -0.103774 6 6 0 -3.019225 -0.982320 -0.032582 7 1 0 -1.593031 -2.583987 0.134333 8 1 0 -2.248077 2.330133 -0.113276 9 1 0 -4.208679 0.816332 -0.186901 10 1 0 -3.881171 -1.647457 -0.058473 11 8 0 1.621901 1.247682 0.366288 12 6 0 0.730110 -1.277090 0.232075 13 1 0 0.966673 -1.517258 1.289810 14 1 0 0.790609 -2.247459 -0.299273 15 6 0 0.323387 1.736135 0.075009 16 1 0 0.168038 2.476888 0.896949 17 1 0 0.367328 2.283709 -0.893812 18 8 0 3.298894 -0.604696 0.192244 19 16 0 2.046943 -0.203776 -0.454029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4372407 0.6762446 0.5452403 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 339.2342836188 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000735 -0.000358 0.000250 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.712416672981E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544571 -0.000735611 0.000069504 2 6 -0.000824289 0.001402266 -0.000579330 3 6 0.000579377 -0.000102105 0.000708246 4 6 0.000113241 0.000305335 0.000013477 5 6 -0.000580793 -0.000344560 -0.000067438 6 6 -0.000888039 0.000230453 -0.000175288 7 1 -0.000224289 -0.000336721 -0.000046367 8 1 -0.000083878 0.000145850 -0.000045445 9 1 -0.000080362 0.000097671 -0.000021376 10 1 -0.000054912 -0.000107723 -0.000011158 11 8 -0.000474526 -0.001880118 0.001408490 12 6 0.006872164 -0.000284470 -0.000943635 13 1 -0.001301575 0.000421651 0.001019886 14 1 -0.000670881 -0.000284322 0.000799437 15 6 -0.001591830 0.003295842 -0.001901555 16 1 0.000405576 -0.000613879 -0.000527201 17 1 0.000529704 -0.000129039 0.001101720 18 8 -0.000928379 -0.000452546 -0.001124180 19 16 -0.001340883 -0.000627972 0.000322214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872164 RMS 0.001244860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873224 RMS 0.000647152 Search for a local minimum. Step number 8 out of a maximum of 111 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 4 5 6 7 8 DE= -2.86D-04 DEPred=-1.88D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2496D-01 Trust test= 1.52D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00557 0.01157 0.01493 0.01654 0.02047 Eigenvalues --- 0.02067 0.02084 0.02119 0.02127 0.02140 Eigenvalues --- 0.02152 0.05026 0.05957 0.07277 0.07460 Eigenvalues --- 0.08267 0.10701 0.12280 0.12374 0.13016 Eigenvalues --- 0.15777 0.16000 0.16000 0.16006 0.16143 Eigenvalues --- 0.21358 0.22001 0.22621 0.23018 0.24177 Eigenvalues --- 0.24776 0.31031 0.31707 0.32502 0.32741 Eigenvalues --- 0.32940 0.33624 0.34839 0.34934 0.34959 Eigenvalues --- 0.35025 0.36074 0.39864 0.41203 0.43617 Eigenvalues --- 0.44535 0.45832 0.46366 0.54387 0.58460 Eigenvalues --- 0.75917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.21892592D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13735 -1.13735 Iteration 1 RMS(Cart)= 0.03737290 RMS(Int)= 0.00102231 Iteration 2 RMS(Cart)= 0.00127493 RMS(Int)= 0.00035130 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00035129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66418 0.00097 -0.00241 0.00134 -0.00115 2.66303 R2 2.62872 0.00097 -0.00170 0.00263 0.00098 2.62970 R3 2.05762 0.00031 -0.00030 0.00063 0.00033 2.05794 R4 2.65110 0.00060 0.00052 0.00097 0.00146 2.65256 R5 2.79924 0.00228 -0.00002 0.00370 0.00349 2.80272 R6 2.65971 0.00063 -0.00188 0.00175 -0.00018 2.65954 R7 2.84498 0.00009 0.00027 0.00165 0.00220 2.84718 R8 2.62988 0.00079 -0.00147 0.00254 0.00115 2.63103 R9 2.05952 0.00016 -0.00039 0.00055 0.00016 2.05968 R10 2.64814 0.00015 -0.00106 0.00107 0.00014 2.64827 R11 2.05668 0.00011 -0.00018 0.00054 0.00036 2.05704 R12 2.05801 0.00011 -0.00028 0.00046 0.00019 2.05819 R13 2.67886 0.00122 0.00022 0.00129 0.00174 2.68060 R14 3.25138 0.00049 0.02735 0.00412 0.03132 3.28269 R15 2.09789 0.00084 -0.00095 0.00108 0.00013 2.09802 R16 2.09377 -0.00013 0.00054 -0.00106 -0.00052 2.09324 R17 3.46227 -0.00287 -0.00009 -0.00647 -0.00673 3.45554 R18 2.11145 -0.00088 0.00106 -0.00144 -0.00039 2.11107 R19 2.10463 -0.00094 0.00228 -0.00246 -0.00018 2.10446 R20 2.76817 -0.00124 0.00558 0.00037 0.00596 2.77412 A1 2.10842 0.00003 -0.00014 0.00011 -0.00021 2.10820 A2 2.08342 0.00026 -0.00115 0.00085 -0.00021 2.08321 A3 2.09133 -0.00029 0.00129 -0.00097 0.00042 2.09175 A4 2.08066 -0.00009 0.00016 0.00048 0.00086 2.08152 A5 2.06258 -0.00059 0.00181 -0.00060 0.00198 2.06456 A6 2.13990 0.00068 -0.00195 0.00011 -0.00282 2.13708 A7 2.08652 -0.00009 -0.00011 -0.00052 -0.00064 2.08588 A8 2.16546 -0.00021 0.00083 -0.00111 -0.00078 2.16468 A9 2.03118 0.00030 -0.00071 0.00164 0.00143 2.03261 A10 2.10826 0.00016 -0.00042 0.00047 -0.00007 2.10818 A11 2.08802 -0.00001 0.00007 -0.00002 0.00011 2.08813 A12 2.08690 -0.00016 0.00035 -0.00044 -0.00003 2.08687 A13 2.08956 0.00003 0.00042 -0.00022 0.00026 2.08982 A14 2.09907 -0.00007 0.00018 -0.00005 0.00010 2.09917 A15 2.09454 0.00005 -0.00060 0.00027 -0.00035 2.09419 A16 2.09293 -0.00004 0.00009 -0.00032 -0.00020 2.09273 A17 2.09733 -0.00003 0.00030 -0.00004 0.00025 2.09758 A18 2.09292 0.00008 -0.00039 0.00035 -0.00005 2.09287 A19 2.00314 0.00123 -0.02196 -0.00307 -0.02602 1.97711 A20 1.94007 -0.00088 0.00600 -0.00419 0.00199 1.94206 A21 1.95704 -0.00027 0.00210 -0.00088 0.00184 1.95888 A22 1.95472 -0.00052 -0.01605 -0.00816 -0.02559 1.92913 A23 1.82949 -0.00004 0.00214 0.00031 0.00220 1.83169 A24 1.90750 0.00115 0.00302 0.00523 0.00854 1.91604 A25 1.86945 0.00069 0.00407 0.00888 0.01336 1.88281 A26 2.04425 -0.00168 -0.00085 -0.00639 -0.00770 2.03655 A27 1.93180 0.00028 -0.00355 0.00237 -0.00086 1.93094 A28 1.91837 0.00140 -0.00130 0.00521 0.00381 1.92218 A29 1.77689 0.00042 0.00382 0.00003 0.00387 1.78076 A30 1.88810 -0.00017 0.00507 -0.00161 0.00372 1.89183 A31 1.89594 -0.00030 -0.00303 0.00025 -0.00282 1.89312 A32 1.70934 -0.00038 -0.01279 -0.00863 -0.02337 1.68597 A33 1.80459 0.00058 -0.01397 0.00019 -0.01294 1.79165 A34 1.86369 -0.00112 0.01137 0.00293 0.01439 1.87808 D1 0.00415 0.00004 0.00143 -0.00044 0.00100 0.00515 D2 3.13619 -0.00008 0.00378 -0.00106 0.00278 3.13897 D3 -3.13079 0.00002 0.00184 -0.00035 0.00149 -3.12930 D4 0.00126 -0.00010 0.00419 -0.00097 0.00326 0.00452 D5 0.00064 -0.00003 0.00003 0.00012 0.00016 0.00080 D6 -3.13892 -0.00002 -0.00020 0.00033 0.00013 -3.13878 D7 3.13554 -0.00001 -0.00039 0.00003 -0.00033 3.13521 D8 -0.00401 0.00000 -0.00062 0.00025 -0.00036 -0.00437 D9 -0.00585 -0.00002 -0.00184 0.00043 -0.00145 -0.00730 D10 -3.13968 -0.00017 -0.00335 -0.00066 -0.00395 3.13956 D11 -3.13745 0.00012 -0.00433 0.00109 -0.00333 -3.14079 D12 0.01190 -0.00004 -0.00583 0.00000 -0.00583 0.00607 D13 -1.44270 0.00017 -0.03838 -0.01983 -0.05841 -1.50111 D14 0.59880 -0.00063 -0.03048 -0.02275 -0.05314 0.54566 D15 2.70113 -0.00031 -0.03516 -0.01770 -0.05270 2.64843 D16 1.68900 0.00004 -0.03593 -0.02047 -0.05655 1.63245 D17 -2.55268 -0.00076 -0.02802 -0.02339 -0.05128 -2.60396 D18 -0.45036 -0.00044 -0.03271 -0.01834 -0.05084 -0.50120 D19 0.00288 -0.00002 0.00083 -0.00011 0.00077 0.00364 D20 3.14032 -0.00003 0.00053 -0.00001 0.00055 3.14087 D21 3.13729 0.00012 0.00223 0.00089 0.00307 3.14036 D22 -0.00845 0.00011 0.00192 0.00098 0.00285 -0.00560 D23 -0.15323 0.00018 0.01505 0.00753 0.02244 -0.13079 D24 -2.17873 0.00055 0.01331 0.01000 0.02318 -2.15555 D25 2.01012 -0.00015 0.02021 0.00482 0.02478 2.03489 D26 2.99591 0.00003 0.01359 0.00649 0.02002 3.01592 D27 0.97040 0.00040 0.01185 0.00895 0.02075 0.99115 D28 -1.12394 -0.00030 0.01874 0.00377 0.02235 -1.10158 D29 0.00193 0.00003 0.00063 -0.00022 0.00039 0.00232 D30 3.14001 0.00000 0.00113 -0.00030 0.00081 3.14082 D31 -3.13552 0.00004 0.00094 -0.00031 0.00061 -3.13491 D32 0.00256 0.00002 0.00143 -0.00039 0.00103 0.00359 D33 -0.00368 0.00000 -0.00106 0.00021 -0.00086 -0.00454 D34 3.13588 -0.00001 -0.00084 0.00000 -0.00083 3.13505 D35 3.14142 0.00002 -0.00156 0.00030 -0.00128 3.14014 D36 -0.00221 0.00001 -0.00133 0.00008 -0.00125 -0.00346 D37 0.77136 0.00053 0.00846 0.00588 0.01378 0.78514 D38 2.88032 0.00026 0.00631 0.00535 0.01126 2.89157 D39 -1.40725 0.00005 0.00655 0.00504 0.01129 -1.39596 D40 -1.06282 -0.00165 -0.04131 -0.02360 -0.06473 -1.12755 D41 -2.97297 -0.00050 -0.04601 -0.02413 -0.07021 -3.04318 D42 0.87410 0.00015 0.05225 0.02484 0.07678 0.95088 D43 2.73533 0.00037 0.03553 0.02266 0.05774 2.79307 D44 -1.28366 0.00080 0.05347 0.03208 0.08571 -1.19795 D45 0.57757 0.00103 0.03675 0.02990 0.06666 0.64424 D46 3.02663 -0.00005 0.04747 0.02465 0.07189 3.09852 D47 -1.39532 0.00018 0.03074 0.02247 0.05285 -1.34248 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.238998 0.001800 NO RMS Displacement 0.037787 0.001200 NO Predicted change in Energy=-2.360373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465451 -1.374377 0.311958 2 6 0 -0.329122 -0.553354 0.455348 3 6 0 -0.455629 0.832058 0.268453 4 6 0 -1.710158 1.374703 -0.066767 5 6 0 -2.826013 0.554561 -0.210564 6 6 0 -2.702204 -0.827896 -0.017110 7 1 0 -1.371518 -2.448064 0.467937 8 1 0 -1.810913 2.450249 -0.211707 9 1 0 -3.792509 0.983324 -0.469341 10 1 0 -3.574533 -1.471400 -0.122875 11 8 0 1.912373 1.292018 0.887221 12 6 0 0.960568 -1.193865 0.810514 13 1 0 1.063538 -1.309603 1.909876 14 1 0 1.043549 -2.221708 0.405987 15 6 0 0.685085 1.807848 0.397466 16 1 0 0.445778 2.595640 1.152511 17 1 0 0.877775 2.303781 -0.580847 18 8 0 3.560024 -0.598572 0.916153 19 16 0 2.362454 -0.218516 0.156932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409213 0.000000 3 C 2.426929 1.403673 0.000000 4 C 2.785813 2.428428 1.407366 0.000000 5 C 2.417635 2.811650 2.434170 1.392280 0.000000 6 C 1.391577 2.435181 2.807863 2.416209 1.401407 7 H 1.089016 2.162562 3.411428 3.874807 3.404654 8 H 3.875736 3.415010 2.164692 1.089935 2.150363 9 H 3.403584 3.900189 3.420817 2.156717 1.088539 10 H 2.155626 3.421965 3.897001 3.402844 2.161594 11 O 4.341691 2.935338 2.490355 3.746953 4.919479 12 C 2.483286 1.483138 2.530574 3.807878 4.293924 13 H 2.992210 2.151061 3.096586 4.336589 4.806244 14 H 2.649885 2.161035 3.404694 4.554182 4.802220 15 C 3.841701 2.570455 1.506665 2.477965 3.777332 16 H 4.485572 3.317027 2.168943 2.761410 4.090060 17 H 4.451590 3.270095 2.159918 2.797295 4.112776 18 O 5.120774 3.916612 4.311808 5.712684 6.586401 19 S 4.001613 2.728691 3.009608 4.378876 5.258602 6 7 8 9 10 6 C 0.000000 7 H 2.151961 0.000000 8 H 3.402720 4.964720 0.000000 9 H 2.161897 4.302802 2.478904 0.000000 10 H 1.089147 2.481170 4.300881 2.488619 0.000000 11 O 5.158117 4.994792 4.051172 5.872072 6.225987 12 C 3.772902 2.670019 4.691013 5.382371 4.638468 13 H 4.257479 3.050374 5.186527 5.873617 5.066553 14 H 4.019004 2.426443 5.509690 5.867358 4.708433 15 C 4.311930 4.727300 2.648353 4.634656 5.400793 16 H 4.795665 5.404642 2.641000 4.815915 5.859209 17 H 4.789724 5.360905 2.717860 4.854647 5.855321 18 O 6.335541 5.285984 6.278084 7.647335 7.262460 19 S 5.104155 4.360064 4.967413 6.302397 6.074194 11 12 13 14 15 11 O 0.000000 12 C 2.662974 0.000000 13 H 2.921434 1.110223 0.000000 14 H 3.651399 1.107696 1.758982 0.000000 15 C 1.418512 3.042495 3.485557 4.045478 0.000000 16 H 1.980078 3.839572 4.025686 4.911362 1.117129 17 H 2.061378 3.765138 4.392579 4.634801 1.113631 18 O 2.507972 2.668840 2.779477 3.037678 3.784861 19 S 1.737127 1.828595 2.439358 2.411290 2.641510 16 17 18 19 16 H 0.000000 17 H 1.810064 0.000000 18 O 4.467369 4.226006 0.000000 19 S 3.547436 3.018373 1.468003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729159 -1.504439 0.089539 2 6 0 -0.605873 -0.655043 0.140889 3 6 0 -0.791413 0.733760 0.056628 4 6 0 -2.092050 1.252038 -0.086236 5 6 0 -3.195108 0.404238 -0.140476 6 6 0 -3.011495 -0.982086 -0.049203 7 1 0 -1.588040 -2.581535 0.166381 8 1 0 -2.238594 2.330122 -0.151182 9 1 0 -4.197474 0.814235 -0.250397 10 1 0 -3.872920 -1.647591 -0.085165 11 8 0 1.622712 1.237199 0.403643 12 6 0 0.734727 -1.270927 0.293126 13 1 0 0.978388 -1.446305 1.361989 14 1 0 0.793166 -2.270337 -0.180957 15 6 0 0.330328 1.738554 0.102703 16 1 0 0.167353 2.472947 0.928587 17 1 0 0.385090 2.296309 -0.859631 18 8 0 3.310169 -0.595036 0.111535 19 16 0 2.016890 -0.212608 -0.468304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4289915 0.6793618 0.5485158 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 339.3139242523 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001183 -0.000604 0.000225 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715661832036E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358092 -0.000704761 0.000059522 2 6 -0.000714432 0.001131442 -0.000325741 3 6 0.000325716 0.000196514 0.000507068 4 6 0.000062358 0.000023629 0.000060821 5 6 -0.000316527 -0.000453829 -0.000031779 6 6 -0.000707468 0.000456367 -0.000159157 7 1 -0.000305872 -0.000265438 -0.000104541 8 1 -0.000073045 0.000073260 -0.000040729 9 1 0.000028714 0.000100037 0.000026659 10 1 0.000035029 -0.000085662 -0.000002771 11 8 -0.000128123 -0.005307998 -0.001840583 12 6 0.005850841 -0.000338132 -0.001399593 13 1 -0.001165166 0.000517338 0.000764328 14 1 -0.000383570 -0.000124742 0.000950670 15 6 -0.001207016 0.002965348 -0.001256745 16 1 0.000505441 -0.000715076 -0.000466120 17 1 0.000417873 -0.000393127 0.001182163 18 8 -0.003859887 -0.000327224 -0.002982191 19 16 0.001277042 0.003252054 0.005058719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850841 RMS 0.001630742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004606437 RMS 0.000846766 Search for a local minimum. Step number 9 out of a maximum of 111 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 5 6 7 8 9 DE= -3.25D-04 DEPred=-2.36D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5177D-01 Trust test= 1.37D+00 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00405 0.01140 0.01483 0.01654 0.02053 Eigenvalues --- 0.02068 0.02084 0.02125 0.02127 0.02149 Eigenvalues --- 0.02185 0.05131 0.06100 0.07232 0.07466 Eigenvalues --- 0.08380 0.10126 0.12276 0.12380 0.12924 Eigenvalues --- 0.15714 0.16000 0.16000 0.16009 0.16107 Eigenvalues --- 0.21440 0.21559 0.22002 0.22645 0.24159 Eigenvalues --- 0.24700 0.30921 0.31473 0.32479 0.32695 Eigenvalues --- 0.32838 0.33779 0.34836 0.34930 0.34958 Eigenvalues --- 0.35024 0.36037 0.39911 0.41233 0.43651 Eigenvalues --- 0.44552 0.45833 0.46418 0.54339 0.58902 Eigenvalues --- 0.81771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.05109162D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35833 -2.87156 1.51323 Iteration 1 RMS(Cart)= 0.02857318 RMS(Int)= 0.00053529 Iteration 2 RMS(Cart)= 0.00069014 RMS(Int)= 0.00012519 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66303 0.00090 0.00164 -0.00223 -0.00056 2.66246 R2 2.62970 0.00069 0.00359 -0.00313 0.00045 2.63014 R3 2.05794 0.00022 0.00084 -0.00054 0.00030 2.05824 R4 2.65256 0.00030 0.00128 -0.00004 0.00125 2.65381 R5 2.80272 0.00185 0.00476 0.00248 0.00729 2.81002 R6 2.65954 0.00025 0.00226 -0.00403 -0.00176 2.65778 R7 2.84718 -0.00017 0.00264 -0.00225 0.00032 2.84750 R8 2.63103 0.00041 0.00352 -0.00374 -0.00025 2.63078 R9 2.05968 0.00008 0.00073 -0.00081 -0.00007 2.05961 R10 2.64827 -0.00012 0.00160 -0.00326 -0.00171 2.64657 R11 2.05704 0.00001 0.00073 -0.00091 -0.00018 2.05686 R12 2.05819 0.00002 0.00062 -0.00085 -0.00023 2.05796 R13 2.68060 0.00054 0.00208 0.00137 0.00340 2.68400 R14 3.28269 -0.00386 0.00614 0.00181 0.00796 3.29065 R15 2.09802 0.00059 0.00144 0.00077 0.00221 2.10022 R16 2.09324 -0.00026 -0.00143 -0.00014 -0.00157 2.09167 R17 3.45554 -0.00257 -0.00902 -0.00283 -0.01178 3.44376 R18 2.11107 -0.00093 -0.00193 -0.00131 -0.00324 2.10783 R19 2.10446 -0.00114 -0.00327 -0.00073 -0.00400 2.10046 R20 2.77412 -0.00461 0.00066 -0.00505 -0.00439 2.76974 A1 2.10820 -0.00012 -0.00010 -0.00073 -0.00078 2.10743 A2 2.08321 0.00042 0.00125 0.00137 0.00260 2.08581 A3 2.09175 -0.00030 -0.00115 -0.00065 -0.00182 2.08992 A4 2.08152 -0.00008 0.00096 -0.00042 0.00048 2.08200 A5 2.06456 -0.00012 0.00028 0.00084 0.00089 2.06545 A6 2.13708 0.00020 -0.00124 -0.00043 -0.00139 2.13569 A7 2.08588 -0.00001 -0.00072 0.00016 -0.00057 2.08532 A8 2.16468 -0.00058 -0.00216 -0.00019 -0.00218 2.16250 A9 2.03261 0.00059 0.00288 0.00003 0.00275 2.03536 A10 2.10818 0.00011 0.00046 -0.00030 0.00021 2.10839 A11 2.08813 0.00002 0.00005 0.00018 0.00021 2.08833 A12 2.08687 -0.00013 -0.00051 0.00012 -0.00041 2.08645 A13 2.08982 0.00009 -0.00021 0.00072 0.00050 2.09032 A14 2.09917 -0.00015 -0.00011 -0.00096 -0.00106 2.09811 A15 2.09419 0.00006 0.00031 0.00024 0.00056 2.09475 A16 2.09273 0.00002 -0.00039 0.00057 0.00017 2.09289 A17 2.09758 -0.00010 -0.00006 -0.00076 -0.00082 2.09677 A18 2.09287 0.00008 0.00045 0.00019 0.00065 2.09352 A19 1.97711 0.00201 -0.00613 -0.00059 -0.00650 1.97061 A20 1.94206 -0.00086 -0.00528 -0.00337 -0.00874 1.93333 A21 1.95888 -0.00016 -0.00029 0.00252 0.00227 1.96115 A22 1.92913 -0.00016 -0.01341 -0.00561 -0.01858 1.91054 A23 1.83169 -0.00006 0.00013 -0.00010 -0.00002 1.83166 A24 1.91604 0.00071 0.00759 0.00115 0.00843 1.92447 A25 1.88281 0.00059 0.01273 0.00603 0.01855 1.90136 A26 2.03655 -0.00144 -0.00933 -0.00329 -0.01244 2.02411 A27 1.93094 0.00027 0.00356 -0.00159 0.00184 1.93278 A28 1.92218 0.00121 0.00691 0.00111 0.00803 1.93021 A29 1.78076 0.00036 0.00017 0.00133 0.00147 1.78222 A30 1.89183 -0.00026 -0.00168 0.00211 0.00037 1.89220 A31 1.89312 -0.00017 0.00020 0.00054 0.00075 1.89388 A32 1.68597 -0.00030 -0.01473 -0.00609 -0.02016 1.66581 A33 1.79165 0.00123 0.00100 0.00516 0.00587 1.79753 A34 1.87808 -0.00152 0.00442 0.00015 0.00462 1.88271 D1 0.00515 -0.00006 -0.00055 -0.00124 -0.00176 0.00338 D2 3.13897 -0.00022 -0.00126 -0.00230 -0.00357 3.13540 D3 -3.12930 -0.00003 -0.00043 -0.00129 -0.00169 -3.13099 D4 0.00452 -0.00018 -0.00114 -0.00234 -0.00350 0.00103 D5 0.00080 -0.00002 0.00018 0.00023 0.00040 0.00120 D6 -3.13878 0.00001 0.00045 -0.00026 0.00017 -3.13861 D7 3.13521 -0.00006 0.00007 0.00028 0.00035 3.13556 D8 -0.00437 -0.00002 0.00034 -0.00022 0.00012 -0.00425 D9 -0.00730 0.00012 0.00048 0.00143 0.00190 -0.00540 D10 3.13956 0.00004 -0.00092 0.00205 0.00107 3.14063 D11 -3.14079 0.00028 0.00124 0.00252 0.00377 -3.13702 D12 0.00607 0.00020 -0.00016 0.00315 0.00294 0.00901 D13 -1.50111 0.00027 -0.02827 -0.01802 -0.04614 -1.54725 D14 0.54566 -0.00047 -0.03164 -0.01873 -0.05047 0.49519 D15 2.64843 0.00006 -0.02480 -0.01325 -0.03829 2.61014 D16 1.63245 0.00011 -0.02901 -0.01910 -0.04800 1.58445 D17 -2.60396 -0.00063 -0.03238 -0.01982 -0.05232 -2.65629 D18 -0.50120 -0.00010 -0.02554 -0.01434 -0.04014 -0.54134 D19 0.00364 -0.00010 -0.00007 -0.00064 -0.00070 0.00294 D20 3.14087 -0.00005 0.00004 -0.00004 0.00000 3.14086 D21 3.14036 -0.00003 0.00121 -0.00121 0.00005 3.14041 D22 -0.00560 0.00002 0.00132 -0.00061 0.00075 -0.00485 D23 -0.13079 0.00033 0.01045 0.00518 0.01568 -0.11511 D24 -2.15555 0.00062 0.01378 0.00682 0.02064 -2.13492 D25 2.03489 -0.00012 0.00677 0.00644 0.01327 2.04816 D26 3.01592 0.00026 0.00910 0.00579 0.01489 3.03081 D27 0.99115 0.00054 0.01243 0.00742 0.01984 1.01100 D28 -1.10158 -0.00020 0.00542 0.00704 0.01247 -1.08911 D29 0.00232 0.00001 -0.00031 -0.00038 -0.00068 0.00165 D30 3.14082 0.00002 -0.00039 0.00034 -0.00005 3.14077 D31 -3.13491 -0.00003 -0.00042 -0.00098 -0.00137 -3.13628 D32 0.00359 -0.00003 -0.00050 -0.00026 -0.00075 0.00284 D33 -0.00454 0.00005 0.00025 0.00058 0.00082 -0.00372 D34 3.13505 0.00001 -0.00002 0.00107 0.00105 3.13610 D35 3.14014 0.00004 0.00034 -0.00013 0.00021 3.14035 D36 -0.00346 0.00001 0.00007 0.00036 0.00043 -0.00303 D37 0.78514 0.00057 0.00746 0.00050 0.00812 0.79326 D38 2.89157 0.00038 0.00690 -0.00233 0.00470 2.89627 D39 -1.39596 0.00025 0.00662 -0.00030 0.00637 -1.38960 D40 -1.12755 -0.00122 -0.03296 -0.01143 -0.04467 -1.17221 D41 -3.04318 0.00020 -0.03415 -0.01093 -0.04499 -3.08817 D42 0.95088 -0.00023 0.03477 0.01500 0.04977 1.00065 D43 2.79307 0.00067 0.03116 0.01835 0.04967 2.84275 D44 -1.19795 0.00047 0.04527 0.02225 0.06749 -1.13046 D45 0.64424 0.00137 0.04166 0.02560 0.06740 0.71164 D46 3.09852 -0.00014 0.03449 0.01856 0.05287 -3.13180 D47 -1.34248 0.00076 0.03088 0.02191 0.05277 -1.28970 Item Value Threshold Converged? Maximum Force 0.004606 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.174238 0.001800 NO RMS Displacement 0.028784 0.001200 NO Predicted change in Energy=-8.202625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461899 -1.374872 0.307930 2 6 0 -0.329223 -0.551165 0.461537 3 6 0 -0.457044 0.834720 0.274058 4 6 0 -1.709697 1.374060 -0.069496 5 6 0 -2.822443 0.551486 -0.221970 6 6 0 -2.697339 -0.830123 -0.029826 7 1 0 -1.368969 -2.449049 0.462245 8 1 0 -1.812241 2.449322 -0.215001 9 1 0 -3.787520 0.979202 -0.487281 10 1 0 -3.566960 -1.475774 -0.143301 11 8 0 1.906043 1.273165 0.895341 12 6 0 0.962369 -1.188685 0.831019 13 1 0 1.067196 -1.255568 1.935431 14 1 0 1.033602 -2.233857 0.473675 15 6 0 0.682884 1.810323 0.413023 16 1 0 0.448535 2.584888 1.180669 17 1 0 0.880761 2.320730 -0.554340 18 8 0 3.566187 -0.615417 0.823950 19 16 0 2.338851 -0.226557 0.123484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408916 0.000000 3 C 2.427587 1.404337 0.000000 4 C 2.785764 2.427796 1.406434 0.000000 5 C 2.417173 2.810545 2.433388 1.392149 0.000000 6 C 1.391813 2.434590 2.807662 2.415664 1.400504 7 H 1.089176 2.164032 3.413232 3.874919 3.403519 8 H 3.875649 3.414669 2.163950 1.089897 2.149962 9 H 3.403313 3.898986 3.419442 2.155876 1.088442 10 H 2.155243 3.421063 3.896684 3.402414 2.161082 11 O 4.324371 2.917667 2.482419 3.743617 4.912004 12 C 2.487039 1.486997 2.533596 3.810318 4.296717 13 H 3.009869 2.149077 3.074536 4.318079 4.800949 14 H 2.644400 2.165386 3.417314 4.564843 4.807405 15 C 3.841433 2.569696 1.506834 2.479434 3.778254 16 H 4.482313 3.310118 2.169125 2.772541 4.098953 17 H 4.459713 3.277781 2.164300 2.800310 4.117574 18 O 5.111233 3.912761 4.311806 5.708872 6.578009 19 S 3.974713 2.708924 2.994329 4.357746 5.231027 6 7 8 9 10 6 C 0.000000 7 H 2.151191 0.000000 8 H 3.401829 4.964794 0.000000 9 H 2.161346 4.301615 2.477320 0.000000 10 H 1.089028 2.478935 4.300064 2.488750 0.000000 11 O 5.144986 4.976761 4.054854 5.866405 6.212021 12 C 3.776650 2.675751 4.693369 5.385081 4.641825 13 H 4.267899 3.087000 5.161562 5.867878 5.083800 14 H 4.017948 2.412216 5.523157 5.872853 4.703246 15 C 4.312073 4.728083 2.651109 4.635279 5.400843 16 H 4.798345 5.399997 2.660335 4.827467 5.862258 17 H 4.796435 5.370802 2.717342 4.857678 5.862134 18 O 6.325093 5.277196 6.276905 7.638007 7.249661 19 S 5.074545 4.336145 4.950400 6.273699 6.042377 11 12 13 14 15 11 O 0.000000 12 C 2.637303 0.000000 13 H 2.860060 1.111390 0.000000 14 H 3.638428 1.106866 1.759234 0.000000 15 C 1.420313 3.040869 3.444577 4.059812 0.000000 16 H 1.981504 3.824413 3.962513 4.905349 1.115415 17 H 2.061594 3.773841 4.361608 4.671663 1.111513 18 O 2.515535 2.666188 2.808939 3.025893 3.790319 19 S 1.741336 1.822361 2.441131 2.419827 2.641011 16 17 18 19 16 H 0.000000 17 H 1.807445 0.000000 18 O 4.482071 4.210957 0.000000 19 S 3.548966 3.012331 1.465681 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718425 -1.504649 0.096249 2 6 0 -0.599930 -0.650218 0.159176 3 6 0 -0.789587 0.737979 0.063777 4 6 0 -2.089588 1.249353 -0.099166 5 6 0 -3.188203 0.396701 -0.163268 6 6 0 -3.000806 -0.987560 -0.062690 7 1 0 -1.576438 -2.581290 0.179846 8 1 0 -2.240088 2.326293 -0.172830 9 1 0 -4.190187 0.802881 -0.288764 10 1 0 -3.858619 -1.656999 -0.107302 11 8 0 1.617269 1.227765 0.423719 12 6 0 0.744681 -1.259519 0.337876 13 1 0 0.983326 -1.378346 1.416818 14 1 0 0.802826 -2.282137 -0.081677 15 6 0 0.329929 1.745013 0.119584 16 1 0 0.167078 2.471049 0.950549 17 1 0 0.395237 2.310301 -0.835218 18 8 0 3.311016 -0.594921 0.053644 19 16 0 1.997635 -0.214819 -0.474347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4227999 0.6826515 0.5516065 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 339.5174119052 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000931 -0.000362 -0.000541 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718662453291E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661272 -0.000629777 0.000126282 2 6 0.000121393 -0.000270916 0.000009594 3 6 0.000358646 0.000032091 0.000208032 4 6 0.000135507 0.000559253 -0.000051706 5 6 -0.000785537 -0.000151976 -0.000189972 6 6 -0.000770286 -0.000016002 -0.000142365 7 1 -0.000086105 -0.000130298 -0.000064541 8 1 -0.000049589 0.000154519 -0.000021263 9 1 -0.000113892 0.000097755 0.000004554 10 1 -0.000074122 -0.000117717 -0.000016026 11 8 0.000426836 -0.004349326 -0.002551104 12 6 0.001520334 -0.000201791 -0.000887274 13 1 -0.000546346 0.000428316 0.000252913 14 1 0.000026075 0.000089425 0.000722917 15 6 0.000085278 0.000935283 -0.000155059 16 1 0.000318171 -0.000263287 -0.000044982 17 1 0.000184512 -0.000254776 0.000438585 18 8 -0.002420252 -0.000449517 -0.001918141 19 16 0.001008106 0.004538740 0.004279554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538740 RMS 0.001211755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004486353 RMS 0.000627664 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -3.00D-04 DEPred=-8.20D-05 R= 3.66D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.4270D+00 6.0133D-01 Trust test= 3.66D+00 RLast= 2.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00313 0.01135 0.01484 0.01657 0.02053 Eigenvalues --- 0.02068 0.02085 0.02126 0.02127 0.02149 Eigenvalues --- 0.02296 0.05278 0.06017 0.07092 0.07551 Eigenvalues --- 0.08171 0.09770 0.11998 0.12313 0.13052 Eigenvalues --- 0.15681 0.15973 0.16000 0.16000 0.16056 Eigenvalues --- 0.18019 0.21489 0.22002 0.22643 0.24116 Eigenvalues --- 0.24691 0.29572 0.31276 0.32457 0.32728 Eigenvalues --- 0.32792 0.33606 0.34843 0.34931 0.34965 Eigenvalues --- 0.35033 0.36337 0.39990 0.41230 0.44255 Eigenvalues --- 0.44563 0.45846 0.46506 0.54296 0.58025 Eigenvalues --- 0.72652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.98894583D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70846 -0.26031 -1.43287 0.98472 Iteration 1 RMS(Cart)= 0.02657894 RMS(Int)= 0.00045854 Iteration 2 RMS(Cart)= 0.00055161 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66246 0.00051 0.00117 -0.00169 -0.00049 2.66198 R2 2.63014 0.00102 0.00222 0.00018 0.00239 2.63254 R3 2.05824 0.00011 0.00062 -0.00035 0.00027 2.05852 R4 2.65381 0.00026 0.00109 0.00050 0.00160 2.65541 R5 2.81002 0.00013 0.00675 -0.00296 0.00384 2.81386 R6 2.65778 0.00076 0.00030 -0.00018 0.00014 2.65791 R7 2.84750 0.00029 0.00098 0.00131 0.00219 2.84969 R8 2.63078 0.00101 0.00161 0.00059 0.00217 2.63295 R9 2.05961 0.00016 0.00036 0.00004 0.00040 2.06000 R10 2.64657 0.00053 -0.00023 0.00033 0.00005 2.64662 R11 2.05686 0.00014 0.00019 0.00011 0.00030 2.05716 R12 2.05796 0.00013 0.00016 0.00006 0.00022 2.05819 R13 2.68400 -0.00024 0.00300 -0.00045 0.00249 2.68649 R14 3.29065 -0.00449 -0.00401 0.00032 -0.00364 3.28701 R15 2.10022 0.00017 0.00244 -0.00017 0.00227 2.10250 R16 2.09167 -0.00032 -0.00181 -0.00065 -0.00246 2.08921 R17 3.44376 -0.00066 -0.01128 0.00040 -0.01082 3.43295 R18 2.10783 -0.00028 -0.00338 0.00059 -0.00279 2.10504 R19 2.10046 -0.00047 -0.00489 0.00098 -0.00391 2.09655 R20 2.76974 -0.00282 -0.00527 -0.00136 -0.00664 2.76310 A1 2.10743 -0.00005 -0.00052 -0.00052 -0.00097 2.10645 A2 2.08581 0.00014 0.00275 -0.00031 0.00240 2.08821 A3 2.08992 -0.00009 -0.00222 0.00083 -0.00143 2.08850 A4 2.08200 0.00016 0.00059 0.00094 0.00145 2.08346 A5 2.06545 0.00016 -0.00005 0.00239 0.00206 2.06751 A6 2.13569 -0.00032 -0.00056 -0.00333 -0.00353 2.13216 A7 2.08532 0.00002 -0.00059 -0.00018 -0.00077 2.08454 A8 2.16250 -0.00057 -0.00262 -0.00069 -0.00309 2.15941 A9 2.03536 0.00054 0.00320 0.00086 0.00387 2.03922 A10 2.10839 -0.00003 0.00048 -0.00051 0.00001 2.10841 A11 2.08833 0.00005 0.00013 0.00021 0.00032 2.08865 A12 2.08645 -0.00002 -0.00061 0.00030 -0.00033 2.08613 A13 2.09032 -0.00008 0.00011 0.00006 0.00015 2.09047 A14 2.09811 0.00000 -0.00086 -0.00010 -0.00095 2.09716 A15 2.09475 0.00008 0.00076 0.00004 0.00081 2.09556 A16 2.09289 -0.00003 -0.00005 0.00021 0.00015 2.09304 A17 2.09677 -0.00004 -0.00072 -0.00028 -0.00100 2.09577 A18 2.09352 0.00006 0.00077 0.00007 0.00085 2.09437 A19 1.97061 0.00103 0.00275 -0.00495 -0.00181 1.96880 A20 1.93333 -0.00031 -0.01049 0.00033 -0.01024 1.92308 A21 1.96115 -0.00015 0.00061 0.00285 0.00341 1.96456 A22 1.91054 0.00017 -0.01074 -0.00413 -0.01439 1.89616 A23 1.83166 -0.00003 -0.00089 -0.00025 -0.00123 1.83043 A24 1.92447 0.00006 0.00718 -0.00051 0.00628 1.93075 A25 1.90136 0.00025 0.01561 0.00192 0.01730 1.91866 A26 2.02411 -0.00030 -0.01154 0.00260 -0.00871 2.01541 A27 1.93278 0.00014 0.00400 -0.00063 0.00315 1.93593 A28 1.93021 0.00039 0.00852 -0.00287 0.00566 1.93586 A29 1.78222 0.00003 -0.00053 0.00020 -0.00035 1.78188 A30 1.89220 -0.00029 -0.00245 0.00068 -0.00185 1.89035 A31 1.89388 0.00000 0.00189 0.00020 0.00206 1.89594 A32 1.66581 0.00009 -0.01368 -0.00292 -0.01573 1.65008 A33 1.79753 0.00078 0.01045 0.00382 0.01385 1.81137 A34 1.88271 -0.00081 -0.00012 0.00180 0.00181 1.88452 D1 0.00338 -0.00011 -0.00204 -0.00166 -0.00368 -0.00030 D2 3.13540 -0.00018 -0.00456 -0.00148 -0.00606 3.12934 D3 -3.13099 -0.00005 -0.00213 -0.00166 -0.00377 -3.13476 D4 0.00103 -0.00012 -0.00465 -0.00148 -0.00615 -0.00513 D5 0.00120 0.00000 0.00033 0.00030 0.00062 0.00181 D6 -3.13861 0.00003 0.00036 0.00021 0.00056 -3.13805 D7 3.13556 -0.00005 0.00044 0.00030 0.00072 3.13628 D8 -0.00425 -0.00002 0.00046 0.00021 0.00067 -0.00359 D9 -0.00540 0.00015 0.00229 0.00179 0.00407 -0.00133 D10 3.14063 0.00017 0.00188 0.00323 0.00505 -3.13751 D11 -3.13702 0.00022 0.00493 0.00157 0.00651 -3.13051 D12 0.00901 0.00025 0.00452 0.00301 0.00749 0.01650 D13 -1.54725 0.00018 -0.02563 -0.01800 -0.04346 -1.59071 D14 0.49519 -0.00016 -0.03318 -0.01628 -0.04954 0.44565 D15 2.61014 0.00019 -0.02030 -0.01483 -0.03540 2.57474 D16 1.58445 0.00011 -0.02824 -0.01780 -0.04588 1.53857 D17 -2.65629 -0.00023 -0.03579 -0.01608 -0.05196 -2.70825 D18 -0.54134 0.00012 -0.02290 -0.01463 -0.03782 -0.57916 D19 0.00294 -0.00010 -0.00087 -0.00059 -0.00147 0.00147 D20 3.14086 -0.00005 -0.00021 -0.00082 -0.00105 3.13982 D21 3.14041 -0.00012 -0.00051 -0.00194 -0.00240 3.13801 D22 -0.00485 -0.00007 0.00014 -0.00216 -0.00198 -0.00683 D23 -0.11511 0.00027 0.00813 0.00762 0.01582 -0.09929 D24 -2.13492 0.00032 0.01349 0.00611 0.01969 -2.11522 D25 2.04816 -0.00003 0.00301 0.00816 0.01124 2.05940 D26 3.03081 0.00029 0.00775 0.00903 0.01678 3.04759 D27 1.01100 0.00034 0.01310 0.00752 0.02066 1.03166 D28 -1.08911 -0.00001 0.00263 0.00957 0.01221 -1.07690 D29 0.00165 -0.00001 -0.00085 -0.00077 -0.00161 0.00004 D30 3.14077 0.00001 -0.00065 -0.00042 -0.00107 3.13970 D31 -3.13628 -0.00006 -0.00151 -0.00055 -0.00203 -3.13831 D32 0.00284 -0.00004 -0.00131 -0.00020 -0.00149 0.00134 D33 -0.00372 0.00006 0.00112 0.00092 0.00203 -0.00168 D34 3.13610 0.00003 0.00109 0.00101 0.00209 3.13818 D35 3.14035 0.00004 0.00092 0.00057 0.00150 -3.14134 D36 -0.00303 0.00001 0.00090 0.00066 0.00155 -0.00147 D37 0.79326 0.00025 0.00460 -0.00583 -0.00096 0.79230 D38 2.89627 0.00029 0.00291 -0.00508 -0.00195 2.89432 D39 -1.38960 0.00020 0.00390 -0.00450 -0.00052 -1.39011 D40 -1.17221 -0.00030 -0.02488 -0.00479 -0.02996 -1.20217 D41 -3.08817 0.00037 -0.02350 -0.00655 -0.02985 -3.11802 D42 1.00065 0.00005 0.02442 0.01693 0.04141 1.04205 D43 2.84275 0.00076 0.03031 0.02029 0.05083 2.89357 D44 -1.13046 0.00028 0.03993 0.01956 0.05949 -1.07097 D45 0.71164 0.00099 0.04581 0.02292 0.06891 0.78055 D46 -3.13180 0.00015 0.02857 0.01905 0.04747 -3.08433 D47 -1.28970 0.00086 0.03446 0.02241 0.05689 -1.23281 Item Value Threshold Converged? Maximum Force 0.004486 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.152918 0.001800 NO RMS Displacement 0.026722 0.001200 NO Predicted change in Energy=-1.248604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457461 -1.376669 0.301386 2 6 0 -0.329446 -0.549207 0.466338 3 6 0 -0.458682 0.837519 0.279713 4 6 0 -1.710901 1.374196 -0.069838 5 6 0 -2.821369 0.548217 -0.230784 6 6 0 -2.693286 -0.833754 -0.043061 7 1 0 -1.363755 -2.451555 0.451235 8 1 0 -1.815876 2.449626 -0.213928 9 1 0 -3.786029 0.974996 -0.499749 10 1 0 -3.559662 -1.482451 -0.164820 11 8 0 1.904571 1.256642 0.895000 12 6 0 0.963423 -1.180254 0.850362 13 1 0 1.067056 -1.199761 1.957947 14 1 0 1.026853 -2.239653 0.540653 15 6 0 0.682874 1.811964 0.425843 16 1 0 0.457873 2.574017 1.206551 17 1 0 0.882738 2.334458 -0.532239 18 8 0 3.565876 -0.638720 0.743030 19 16 0 2.318295 -0.232782 0.097508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408659 0.000000 3 C 2.429127 1.405183 0.000000 4 C 2.787345 2.428040 1.406507 0.000000 5 C 2.418395 2.810693 2.434459 1.393299 0.000000 6 C 1.393078 2.434789 2.809056 2.416783 1.400532 7 H 1.089319 2.165399 3.415638 3.876648 3.404177 8 H 3.877440 3.415440 2.164382 1.090106 2.150966 9 H 3.405051 3.899292 3.420190 2.156464 1.088601 10 H 2.155873 3.421053 3.898198 3.404022 2.161722 11 O 4.311608 2.904424 2.477743 3.743845 4.909559 12 C 2.490107 1.489029 2.533660 3.811036 4.298970 13 H 3.024677 2.144373 3.048746 4.295837 4.792266 14 H 2.640797 2.168567 3.426936 4.574703 4.814161 15 C 3.842382 2.569349 1.507994 2.483445 3.782582 16 H 4.482828 3.304893 2.171297 2.787889 4.113785 17 H 4.465863 3.283606 2.167834 2.804084 4.123341 18 O 5.096423 3.906162 4.311729 5.705871 6.569173 19 S 3.950491 2.691968 2.981668 4.341060 5.209019 6 7 8 9 10 6 C 0.000000 7 H 2.151572 0.000000 8 H 3.402885 4.966733 0.000000 9 H 2.161996 4.302678 2.477444 0.000000 10 H 1.089146 2.478043 4.301677 2.490475 0.000000 11 O 5.137121 4.962823 4.061362 5.865798 6.203523 12 C 3.780184 2.681654 4.693959 5.387504 4.645452 13 H 4.275297 3.121860 5.132871 5.858521 5.098291 14 H 4.019541 2.401646 5.535327 5.880496 4.701826 15 C 4.314875 4.729368 2.657004 4.639862 5.403810 16 H 4.806688 5.398631 2.683873 4.845517 5.871643 17 H 4.802585 5.377721 2.719762 4.862775 5.868451 18 O 6.311346 5.260492 6.278289 7.628832 7.232521 19 S 5.049443 4.313417 4.937983 6.251257 6.015054 11 12 13 14 15 11 O 0.000000 12 C 2.612703 0.000000 13 H 2.804498 1.112594 0.000000 14 H 3.622159 1.105563 1.758327 0.000000 15 C 1.421632 3.035176 3.400798 4.067813 0.000000 16 H 1.981281 3.804866 3.895780 4.892707 1.113938 17 H 2.059816 3.777738 4.327321 4.700464 1.109445 18 O 2.524961 2.660364 2.834589 3.008418 3.797125 19 S 1.739410 1.816637 2.441696 2.427289 2.638824 16 17 18 19 16 H 0.000000 17 H 1.805905 0.000000 18 O 4.494020 4.203014 0.000000 19 S 3.545316 3.008011 1.462170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707423 -1.505910 0.099398 2 6 0 -0.594716 -0.645379 0.174812 3 6 0 -0.788462 0.742502 0.070951 4 6 0 -2.088973 1.247399 -0.107971 5 6 0 -3.183845 0.388821 -0.181331 6 6 0 -2.991267 -0.994405 -0.076021 7 1 0 -1.563070 -2.582161 0.185789 8 1 0 -2.243870 2.323521 -0.187342 9 1 0 -4.186093 0.791082 -0.318211 10 1 0 -3.844902 -1.668696 -0.129681 11 8 0 1.615430 1.221185 0.433401 12 6 0 0.753113 -1.244508 0.378792 13 1 0 0.984124 -1.309032 1.465224 14 1 0 0.814014 -2.286135 0.013313 15 6 0 0.330864 1.751103 0.133216 16 1 0 0.173193 2.469115 0.970149 17 1 0 0.402447 2.322408 -0.815127 18 8 0 3.307429 -0.602878 0.002865 19 16 0 1.981596 -0.215269 -0.476582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4159847 0.6855916 0.5542717 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 339.6954231542 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001036 -0.000352 -0.000431 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720386931330E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091800 0.000074377 -0.000062477 2 6 0.000058831 -0.000940655 -0.000011442 3 6 -0.000187199 0.000414194 -0.000198439 4 6 0.000230458 0.000088073 0.000000191 5 6 -0.000078964 -0.000118846 -0.000037802 6 6 -0.000070812 0.000117232 -0.000020616 7 1 0.000055341 0.000060077 -0.000019429 8 1 -0.000001280 -0.000018943 0.000020193 9 1 -0.000008774 -0.000002793 0.000024209 10 1 -0.000015038 -0.000002889 -0.000012131 11 8 0.000982701 -0.002214394 -0.001883995 12 6 -0.002101000 -0.000469254 0.000324569 13 1 0.000149043 0.000216147 -0.000095192 14 1 0.000421274 0.000010518 0.000311920 15 6 0.000301644 -0.001006959 0.000559006 16 1 -0.000049008 0.000084670 0.000242622 17 1 -0.000089037 0.000048956 -0.000327810 18 8 0.000088116 -0.000574900 -0.000264775 19 16 0.000221903 0.004235391 0.001451399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235391 RMS 0.000815213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157334 RMS 0.000400047 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.72D-04 DEPred=-1.25D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.6240D-01 Trust test= 1.38D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.01149 0.01487 0.01658 0.02049 Eigenvalues --- 0.02067 0.02084 0.02126 0.02127 0.02149 Eigenvalues --- 0.02350 0.05244 0.05911 0.06989 0.07492 Eigenvalues --- 0.07725 0.10284 0.11627 0.12250 0.12933 Eigenvalues --- 0.15628 0.15965 0.16000 0.16001 0.16051 Eigenvalues --- 0.17942 0.21490 0.22002 0.22643 0.24071 Eigenvalues --- 0.24736 0.28656 0.31266 0.32475 0.32764 Eigenvalues --- 0.32781 0.33597 0.34843 0.34930 0.34964 Eigenvalues --- 0.35035 0.36326 0.40000 0.41252 0.44249 Eigenvalues --- 0.44480 0.45847 0.46488 0.54828 0.57334 Eigenvalues --- 0.69304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.44125923D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00327 -1.54888 0.03452 1.25648 -0.74539 Iteration 1 RMS(Cart)= 0.01384288 RMS(Int)= 0.00013142 Iteration 2 RMS(Cart)= 0.00014085 RMS(Int)= 0.00007605 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66198 -0.00017 -0.00117 0.00050 -0.00068 2.66130 R2 2.63254 0.00013 0.00054 0.00024 0.00079 2.63333 R3 2.05852 -0.00006 -0.00026 0.00012 -0.00013 2.05838 R4 2.65541 0.00002 0.00052 0.00037 0.00086 2.65627 R5 2.81386 -0.00047 -0.00192 0.00179 -0.00011 2.81374 R6 2.65791 -0.00015 -0.00004 -0.00103 -0.00108 2.65684 R7 2.84969 -0.00007 0.00107 -0.00066 0.00039 2.85008 R8 2.63295 0.00013 0.00077 -0.00019 0.00058 2.63353 R9 2.06000 -0.00002 0.00010 -0.00020 -0.00010 2.05990 R10 2.64662 -0.00002 0.00022 -0.00089 -0.00066 2.64596 R11 2.05716 0.00000 0.00010 -0.00016 -0.00006 2.05710 R12 2.05819 0.00002 0.00007 -0.00004 0.00003 2.05822 R13 2.68649 -0.00031 -0.00010 0.00077 0.00065 2.68714 R14 3.28701 -0.00316 -0.00607 -0.00226 -0.00826 3.27875 R15 2.10250 -0.00008 0.00039 0.00044 0.00083 2.10333 R16 2.08921 -0.00007 -0.00099 0.00007 -0.00092 2.08829 R17 3.43295 0.00147 -0.00104 0.00152 0.00045 3.43339 R18 2.10504 0.00024 -0.00014 0.00010 -0.00004 2.10499 R19 2.09655 0.00029 -0.00015 0.00037 0.00022 2.09677 R20 2.76310 0.00012 -0.00365 0.00259 -0.00106 2.76204 A1 2.10645 -0.00005 -0.00054 -0.00025 -0.00080 2.10566 A2 2.08821 -0.00003 0.00034 0.00029 0.00064 2.08885 A3 2.08850 0.00008 0.00020 -0.00005 0.00015 2.08865 A4 2.08346 0.00004 0.00086 -0.00020 0.00066 2.08412 A5 2.06751 0.00052 0.00175 0.00263 0.00443 2.07194 A6 2.13216 -0.00056 -0.00262 -0.00244 -0.00511 2.12705 A7 2.08454 0.00007 -0.00022 0.00007 -0.00013 2.08441 A8 2.15941 -0.00016 -0.00097 0.00007 -0.00100 2.15841 A9 2.03922 0.00009 0.00118 -0.00013 0.00112 2.04035 A10 2.10841 -0.00006 -0.00034 0.00008 -0.00027 2.10813 A11 2.08865 0.00003 0.00020 0.00010 0.00030 2.08895 A12 2.08613 0.00003 0.00014 -0.00018 -0.00003 2.08610 A13 2.09047 0.00000 0.00002 0.00033 0.00035 2.09082 A14 2.09716 0.00001 -0.00031 -0.00012 -0.00043 2.09673 A15 2.09556 0.00000 0.00029 -0.00022 0.00008 2.09563 A16 2.09304 0.00001 0.00022 -0.00004 0.00019 2.09323 A17 2.09577 0.00000 -0.00049 0.00020 -0.00028 2.09549 A18 2.09437 -0.00001 0.00026 -0.00016 0.00010 2.09447 A19 1.96880 -0.00004 0.00064 -0.00111 -0.00044 1.96836 A20 1.92308 0.00027 -0.00260 0.00110 -0.00144 1.92165 A21 1.96456 0.00008 0.00262 0.00257 0.00501 1.96958 A22 1.89616 0.00011 -0.00174 -0.00348 -0.00533 1.89082 A23 1.83043 -0.00004 -0.00094 -0.00033 -0.00111 1.82933 A24 1.93075 -0.00038 -0.00068 -0.00006 -0.00051 1.93024 A25 1.91866 -0.00005 0.00307 0.00036 0.00358 1.92224 A26 2.01541 0.00063 0.00144 0.00159 0.00289 2.01830 A27 1.93593 -0.00014 0.00026 -0.00002 0.00033 1.93626 A28 1.93586 -0.00033 -0.00151 -0.00056 -0.00200 1.93386 A29 1.78188 -0.00009 -0.00062 -0.00014 -0.00072 1.78116 A30 1.89035 -0.00020 -0.00065 -0.00107 -0.00173 1.88862 A31 1.89594 0.00014 0.00111 0.00018 0.00133 1.89727 A32 1.65008 0.00025 -0.00123 -0.00163 -0.00305 1.64703 A33 1.81137 0.00017 0.00815 0.00070 0.00891 1.82028 A34 1.88452 -0.00005 -0.00061 -0.00032 -0.00098 1.88353 D1 -0.00030 -0.00010 -0.00230 -0.00046 -0.00279 -0.00309 D2 3.12934 -0.00011 -0.00307 -0.00093 -0.00402 3.12532 D3 -3.13476 -0.00005 -0.00241 -0.00046 -0.00289 -3.13766 D4 -0.00513 -0.00006 -0.00318 -0.00094 -0.00412 -0.00924 D5 0.00181 0.00001 0.00034 -0.00025 0.00009 0.00191 D6 -3.13805 0.00003 0.00027 -0.00003 0.00025 -3.13780 D7 3.13628 -0.00005 0.00045 -0.00024 0.00020 3.13648 D8 -0.00359 -0.00002 0.00038 -0.00002 0.00035 -0.00323 D9 -0.00133 0.00014 0.00258 0.00107 0.00369 0.00236 D10 -3.13751 0.00021 0.00431 0.00070 0.00508 -3.13243 D11 -3.13051 0.00014 0.00334 0.00153 0.00489 -3.12562 D12 0.01650 0.00021 0.00506 0.00116 0.00628 0.02278 D13 -1.59071 -0.00001 -0.01373 -0.01012 -0.02392 -1.61464 D14 0.44565 0.00016 -0.01498 -0.00823 -0.02313 0.42252 D15 2.57474 0.00022 -0.01074 -0.00852 -0.01905 2.55569 D16 1.53857 -0.00002 -0.01449 -0.01059 -0.02514 1.51344 D17 -2.70825 0.00016 -0.01574 -0.00870 -0.02434 -2.73259 D18 -0.57916 0.00021 -0.01150 -0.00899 -0.02026 -0.59942 D19 0.00147 -0.00008 -0.00094 -0.00101 -0.00197 -0.00050 D20 3.13982 -0.00003 -0.00098 -0.00069 -0.00167 3.13815 D21 3.13801 -0.00015 -0.00255 -0.00066 -0.00327 3.13475 D22 -0.00683 -0.00010 -0.00259 -0.00034 -0.00297 -0.00980 D23 -0.09929 0.00020 0.00571 0.00770 0.01340 -0.08589 D24 -2.11522 0.00000 0.00537 0.00686 0.01221 -2.10302 D25 2.05940 0.00014 0.00462 0.00702 0.01165 2.07105 D26 3.04759 0.00026 0.00739 0.00734 0.01476 3.06235 D27 1.03166 0.00006 0.00706 0.00650 0.01357 1.04522 D28 -1.07690 0.00021 0.00630 0.00666 0.01301 -1.06389 D29 0.00004 -0.00001 -0.00103 0.00030 -0.00074 -0.00070 D30 3.13970 0.00001 -0.00072 -0.00003 -0.00074 3.13895 D31 -3.13831 -0.00006 -0.00099 -0.00002 -0.00103 -3.13934 D32 0.00134 -0.00004 -0.00068 -0.00035 -0.00104 0.00030 D33 -0.00168 0.00005 0.00133 0.00033 0.00168 -0.00001 D34 3.13818 0.00003 0.00140 0.00011 0.00152 3.13970 D35 -3.14134 0.00002 0.00102 0.00066 0.00168 -3.13966 D36 -0.00147 0.00000 0.00109 0.00044 0.00153 0.00005 D37 0.79230 -0.00001 -0.00688 -0.00626 -0.01317 0.77912 D38 2.89432 0.00009 -0.00614 -0.00554 -0.01173 2.88259 D39 -1.39011 0.00012 -0.00547 -0.00582 -0.01123 -1.40135 D40 -1.20217 0.00042 0.00032 -0.00162 -0.00104 -1.20321 D41 -3.11802 0.00038 0.00033 -0.00093 -0.00066 -3.11867 D42 1.04205 0.00026 0.00939 0.00980 0.01932 1.06138 D43 2.89357 0.00051 0.01767 0.00991 0.02755 2.92112 D44 -1.07097 0.00009 0.01410 0.01071 0.02481 -1.04616 D45 0.78055 0.00034 0.02237 0.01082 0.03304 0.81359 D46 -3.08433 0.00039 0.01315 0.01094 0.02435 -3.05998 D47 -1.23281 0.00064 0.02142 0.01104 0.03257 -1.20024 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.068826 0.001800 NO RMS Displacement 0.013864 0.001200 NO Predicted change in Energy=-1.588515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457268 -1.378599 0.296884 2 6 0 -0.331322 -0.550466 0.469380 3 6 0 -0.459875 0.836889 0.283527 4 6 0 -1.710707 1.373717 -0.068458 5 6 0 -2.820342 0.547207 -0.234953 6 6 0 -2.692200 -0.834949 -0.051280 7 1 0 -1.363505 -2.453869 0.443395 8 1 0 -1.815931 2.449343 -0.210476 9 1 0 -3.784394 0.974484 -0.505184 10 1 0 -3.557591 -1.483879 -0.178803 11 8 0 1.910169 1.252886 0.885623 12 6 0 0.962274 -1.174554 0.862001 13 1 0 1.068843 -1.169355 1.969907 14 1 0 1.028666 -2.240123 0.576784 15 6 0 0.682982 1.809788 0.431885 16 1 0 0.463715 2.564041 1.221715 17 1 0 0.875235 2.340481 -0.523379 18 8 0 3.564989 -0.651967 0.706609 19 16 0 2.309355 -0.234247 0.085970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408301 0.000000 3 C 2.429683 1.405639 0.000000 4 C 2.788001 2.427850 1.405937 0.000000 5 C 2.418584 2.810017 2.434039 1.393603 0.000000 6 C 1.393496 2.434289 2.808988 2.416988 1.400183 7 H 1.089249 2.165415 3.416313 3.877236 3.404260 8 H 3.878039 3.415424 2.164009 1.090051 2.151177 9 H 3.405265 3.898584 3.419565 2.156454 1.088571 10 H 2.156089 3.420558 3.898149 3.404264 2.161481 11 O 4.314042 2.906823 2.480460 3.746414 4.912374 12 C 2.493025 1.488969 2.530424 3.808447 4.298367 13 H 3.037108 2.143611 3.034118 4.283462 4.788920 14 H 2.645833 2.171645 3.430708 4.580430 4.821098 15 C 3.842487 2.569244 1.508199 2.483998 3.783129 16 H 4.482175 3.301249 2.171697 2.794553 4.120016 17 H 4.465977 3.286171 2.166657 2.797978 4.117804 18 O 5.091063 3.904845 4.312217 5.704129 6.564831 19 S 3.942267 2.687037 2.975734 4.332470 5.198793 6 7 8 9 10 6 C 0.000000 7 H 2.151984 0.000000 8 H 3.402905 4.967265 0.000000 9 H 2.161704 4.302803 2.477278 0.000000 10 H 1.089162 2.478311 4.301700 2.490284 0.000000 11 O 5.139907 4.965133 4.064082 5.868552 6.206391 12 C 3.782142 2.687215 4.690550 5.386875 4.648455 13 H 4.282811 3.145876 5.115756 5.854573 5.110751 14 H 4.026639 2.405402 5.540993 5.888115 4.709200 15 C 4.315082 4.729378 2.658237 4.640396 5.404039 16 H 4.809724 5.396659 2.694645 4.853380 5.875203 17 H 4.799252 5.378884 2.711482 4.855761 5.864675 18 O 6.305576 5.254159 6.278014 7.624120 7.225453 19 S 5.039368 4.306318 4.930265 6.240534 6.004393 11 12 13 14 15 11 O 0.000000 12 C 2.606056 0.000000 13 H 2.784017 1.113032 0.000000 14 H 3.615736 1.105077 1.757542 0.000000 15 C 1.421973 3.028086 3.374862 4.067220 0.000000 16 H 1.980988 3.788805 3.855413 4.880071 1.113915 17 H 2.058941 3.779196 4.309629 4.713367 1.109560 18 O 2.529612 2.659204 2.845058 2.995335 3.800220 19 S 1.735038 1.816873 2.441826 2.429939 2.634924 16 17 18 19 16 H 0.000000 17 H 1.806843 0.000000 18 O 4.497325 4.207420 0.000000 19 S 3.539310 3.009523 1.461608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705242 -1.506867 0.099064 2 6 0 -0.594473 -0.645205 0.182992 3 6 0 -0.788072 0.742941 0.076262 4 6 0 -2.087354 1.246937 -0.109512 5 6 0 -3.181301 0.387253 -0.189224 6 6 0 -2.988525 -0.995626 -0.084374 7 1 0 -1.560747 -2.583073 0.184885 8 1 0 -2.242736 2.322882 -0.189584 9 1 0 -4.183015 0.789160 -0.330741 10 1 0 -3.841278 -1.670519 -0.144432 11 8 0 1.619999 1.221605 0.429472 12 6 0 0.754688 -1.236426 0.400361 13 1 0 0.985252 -1.273603 1.488615 14 1 0 0.823016 -2.285907 0.061075 15 6 0 0.332076 1.750783 0.140971 16 1 0 0.178910 2.462619 0.983964 17 1 0 0.398104 2.327783 -0.804458 18 8 0 3.304972 -0.610962 -0.019418 19 16 0 1.974496 -0.214827 -0.476812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4132626 0.6866398 0.5552726 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 339.7599151325 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 -0.000207 0.000081 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721133995656E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166958 0.000203341 -0.000047814 2 6 0.000205803 -0.000976404 0.000046876 3 6 0.000084156 0.000232123 -0.000095500 4 6 0.000086634 0.000168458 -0.000068389 5 6 -0.000087139 0.000010270 -0.000018556 6 6 0.000057168 -0.000060965 0.000021806 7 1 0.000082693 0.000066660 0.000014776 8 1 -0.000022148 0.000012898 0.000004968 9 1 -0.000031102 0.000005963 -0.000005449 10 1 -0.000010041 -0.000010092 -0.000008665 11 8 0.000801106 -0.001001410 -0.001071679 12 6 -0.002473340 -0.000587304 0.000758827 13 1 0.000204936 0.000120570 -0.000262770 14 1 0.000274458 0.000052738 0.000120141 15 6 -0.000014197 -0.000717997 0.000515412 16 1 -0.000119269 0.000106587 0.000185752 17 1 -0.000020645 0.000152997 -0.000274323 18 8 0.000457407 -0.000337802 0.000168540 19 16 0.000356561 0.002559368 0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559368 RMS 0.000580811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687303 RMS 0.000277336 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.47D-05 DEPred=-1.59D-05 R= 4.70D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 1.4270D+00 2.9344D-01 Trust test= 4.70D+00 RLast= 9.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.01167 0.01490 0.01656 0.01879 Eigenvalues --- 0.02059 0.02080 0.02091 0.02127 0.02130 Eigenvalues --- 0.02150 0.04727 0.06156 0.06743 0.07174 Eigenvalues --- 0.07726 0.09856 0.11708 0.12116 0.12775 Eigenvalues --- 0.15504 0.15983 0.16000 0.16006 0.16067 Eigenvalues --- 0.18612 0.21461 0.22002 0.22643 0.23996 Eigenvalues --- 0.24630 0.28086 0.31280 0.32403 0.32593 Eigenvalues --- 0.32773 0.33083 0.34847 0.34929 0.34963 Eigenvalues --- 0.35041 0.36017 0.39250 0.41396 0.44007 Eigenvalues --- 0.44416 0.45783 0.46258 0.46527 0.56517 Eigenvalues --- 0.62774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.73134900D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26697 -1.24329 -0.35147 0.40476 -0.07698 Iteration 1 RMS(Cart)= 0.01739588 RMS(Int)= 0.00017252 Iteration 2 RMS(Cart)= 0.00022400 RMS(Int)= 0.00004616 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66130 -0.00038 -0.00077 -0.00121 -0.00198 2.65932 R2 2.63333 0.00001 0.00099 -0.00036 0.00064 2.63396 R3 2.05838 -0.00006 -0.00024 -0.00008 -0.00031 2.05807 R4 2.65627 0.00016 0.00083 0.00079 0.00159 2.65786 R5 2.81374 -0.00072 -0.00217 -0.00162 -0.00376 2.80999 R6 2.65684 0.00006 -0.00080 0.00026 -0.00055 2.65629 R7 2.85008 -0.00004 0.00061 -0.00044 0.00011 2.85019 R8 2.63353 0.00012 0.00095 -0.00002 0.00093 2.63446 R9 2.05990 0.00001 -0.00009 0.00008 -0.00001 2.05989 R10 2.64596 0.00011 -0.00027 0.00003 -0.00022 2.64574 R11 2.05710 0.00003 0.00002 0.00006 0.00008 2.05718 R12 2.05822 0.00002 0.00013 -0.00005 0.00008 2.05830 R13 2.68714 -0.00004 -0.00010 0.00123 0.00108 2.68822 R14 3.27875 -0.00153 -0.01075 0.00011 -0.01057 3.26818 R15 2.10333 -0.00024 0.00039 -0.00091 -0.00052 2.10280 R16 2.08829 -0.00007 -0.00075 -0.00034 -0.00109 2.08721 R17 3.43339 0.00169 0.00365 0.00301 0.00667 3.44007 R18 2.10499 0.00023 0.00091 -0.00001 0.00090 2.10589 R19 2.09677 0.00031 0.00148 0.00026 0.00175 2.09851 R20 2.76204 0.00056 0.00039 -0.00025 0.00014 2.76218 A1 2.10566 0.00003 -0.00079 0.00001 -0.00079 2.10486 A2 2.08885 -0.00011 0.00000 -0.00025 -0.00024 2.08861 A3 2.08865 0.00008 0.00079 0.00024 0.00104 2.08969 A4 2.08412 0.00006 0.00078 0.00023 0.00100 2.08512 A5 2.07194 0.00022 0.00552 0.00025 0.00579 2.07773 A6 2.12705 -0.00028 -0.00632 -0.00048 -0.00680 2.12025 A7 2.08441 0.00001 -0.00005 -0.00018 -0.00019 2.08422 A8 2.15841 0.00004 -0.00068 0.00048 -0.00032 2.15809 A9 2.04035 -0.00004 0.00072 -0.00030 0.00050 2.04085 A10 2.10813 -0.00010 -0.00042 -0.00032 -0.00076 2.10737 A11 2.08895 0.00007 0.00033 0.00055 0.00089 2.08984 A12 2.08610 0.00003 0.00009 -0.00023 -0.00013 2.08597 A13 2.09082 -0.00003 0.00030 0.00007 0.00036 2.09118 A14 2.09673 0.00002 -0.00021 -0.00017 -0.00038 2.09636 A15 2.09563 0.00001 -0.00009 0.00011 0.00002 2.09565 A16 2.09323 0.00003 0.00017 0.00020 0.00037 2.09360 A17 2.09549 -0.00001 -0.00010 -0.00030 -0.00040 2.09509 A18 2.09447 -0.00001 -0.00007 0.00011 0.00004 2.09450 A19 1.96836 -0.00012 -0.00047 0.00213 0.00162 1.96999 A20 1.92165 0.00027 0.00096 0.00120 0.00216 1.92381 A21 1.96958 0.00009 0.00583 0.00123 0.00696 1.97654 A22 1.89082 0.00000 -0.00298 -0.00300 -0.00592 1.88490 A23 1.82933 -0.00001 -0.00125 0.00055 -0.00064 1.82868 A24 1.93024 -0.00028 -0.00261 -0.00047 -0.00303 1.92721 A25 1.92224 -0.00006 -0.00010 0.00062 0.00058 1.92282 A26 2.01830 0.00038 0.00694 -0.00032 0.00646 2.02476 A27 1.93626 -0.00013 -0.00018 -0.00045 -0.00060 1.93566 A28 1.93386 -0.00018 -0.00474 0.00102 -0.00365 1.93021 A29 1.78116 0.00005 -0.00110 0.00136 0.00033 1.78148 A30 1.88862 -0.00017 -0.00207 -0.00123 -0.00328 1.88534 A31 1.89727 0.00006 0.00127 -0.00042 0.00085 1.89812 A32 1.64703 0.00011 0.00057 -0.00190 -0.00131 1.64572 A33 1.82028 -0.00004 0.00870 -0.00015 0.00852 1.82880 A34 1.88353 0.00005 -0.00161 -0.00093 -0.00257 1.88097 D1 -0.00309 -0.00005 -0.00297 0.00003 -0.00296 -0.00605 D2 3.12532 -0.00007 -0.00385 0.00033 -0.00355 3.12177 D3 -3.13766 -0.00002 -0.00309 0.00017 -0.00292 -3.14058 D4 -0.00924 -0.00003 -0.00397 0.00047 -0.00351 -0.01275 D5 0.00191 0.00000 0.00002 -0.00012 -0.00010 0.00181 D6 -3.13780 0.00001 0.00028 -0.00033 -0.00004 -3.13784 D7 3.13648 -0.00004 0.00013 -0.00026 -0.00015 3.13633 D8 -0.00323 -0.00002 0.00040 -0.00048 -0.00009 -0.00332 D9 0.00236 0.00008 0.00404 0.00004 0.00412 0.00649 D10 -3.13243 0.00011 0.00590 -0.00062 0.00534 -3.12708 D11 -3.12562 0.00009 0.00486 -0.00027 0.00463 -3.12099 D12 0.02278 0.00013 0.00672 -0.00094 0.00585 0.02862 D13 -1.61464 -0.00007 -0.02071 -0.00961 -0.03033 -1.64496 D14 0.42252 0.00014 -0.01803 -0.00736 -0.02533 0.39719 D15 2.55569 0.00012 -0.01648 -0.00788 -0.02423 2.53146 D16 1.51344 -0.00008 -0.02155 -0.00930 -0.03086 1.48258 D17 -2.73259 0.00013 -0.01887 -0.00705 -0.02587 -2.75846 D18 -0.59942 0.00010 -0.01732 -0.00757 -0.02476 -0.62418 D19 -0.00050 -0.00005 -0.00224 -0.00003 -0.00229 -0.00278 D20 3.13815 -0.00002 -0.00210 -0.00006 -0.00216 3.13599 D21 3.13475 -0.00008 -0.00398 0.00059 -0.00343 3.13132 D22 -0.00980 -0.00005 -0.00384 0.00057 -0.00330 -0.01309 D23 -0.08589 0.00020 0.01394 0.01110 0.02510 -0.06079 D24 -2.10302 -0.00001 0.01095 0.00989 0.02086 -2.08216 D25 2.07105 0.00012 0.01258 0.01004 0.02263 2.09368 D26 3.06235 0.00024 0.01576 0.01045 0.02629 3.08864 D27 1.04522 0.00003 0.01277 0.00924 0.02205 1.06728 D28 -1.06389 0.00016 0.01440 0.00939 0.02382 -1.04008 D29 -0.00070 0.00000 -0.00072 -0.00006 -0.00078 -0.00147 D30 3.13895 0.00002 -0.00089 0.00041 -0.00047 3.13848 D31 -3.13934 -0.00004 -0.00086 -0.00003 -0.00091 -3.14026 D32 0.00030 -0.00002 -0.00103 0.00043 -0.00060 -0.00030 D33 -0.00001 0.00003 0.00183 0.00013 0.00198 0.00197 D34 3.13970 0.00001 0.00157 0.00035 0.00192 -3.14157 D35 -3.13966 0.00001 0.00200 -0.00033 0.00167 -3.13798 D36 0.00005 -0.00001 0.00173 -0.00012 0.00161 0.00166 D37 0.77912 -0.00008 -0.01831 -0.00939 -0.02770 0.75142 D38 2.88259 -0.00001 -0.01558 -0.00919 -0.02476 2.85783 D39 -1.40135 0.00002 -0.01546 -0.00951 -0.02491 -1.42626 D40 -1.20321 0.00036 0.00763 0.00095 0.00869 -1.19452 D41 -3.11867 0.00028 0.00780 0.00252 0.01030 -3.10837 D42 1.06138 0.00020 0.01506 0.00668 0.02181 1.08319 D43 2.92112 0.00021 0.02427 0.00568 0.02996 2.95108 D44 -1.04616 0.00005 0.01732 0.00739 0.02471 -1.02145 D45 0.81359 0.00005 0.02653 0.00639 0.03286 0.84645 D46 -3.05998 0.00027 0.02018 0.00662 0.02692 -3.03306 D47 -1.20024 0.00027 0.02939 0.00562 0.03507 -1.16517 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.080763 0.001800 NO RMS Displacement 0.017415 0.001200 NO Predicted change in Energy=-3.962014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457476 -1.381038 0.292937 2 6 0 -0.334217 -0.552963 0.474442 3 6 0 -0.460862 0.835416 0.288579 4 6 0 -1.709718 1.373192 -0.067795 5 6 0 -2.818505 0.546135 -0.241216 6 6 0 -2.690686 -0.836399 -0.061091 7 1 0 -1.363318 -2.456445 0.436936 8 1 0 -1.815021 2.449040 -0.208037 9 1 0 -3.781543 0.973909 -0.514435 10 1 0 -3.554936 -1.485464 -0.195813 11 8 0 1.921165 1.250707 0.866270 12 6 0 0.958495 -1.167828 0.876868 13 1 0 1.073035 -1.133324 1.983173 14 1 0 1.030329 -2.239526 0.619522 15 6 0 0.683008 1.806695 0.440264 16 1 0 0.471213 2.547926 1.244993 17 1 0 0.860494 2.352650 -0.510319 18 8 0 3.562486 -0.668494 0.665691 19 16 0 2.299152 -0.237362 0.070179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407254 0.000000 3 C 2.430211 1.406478 0.000000 4 C 2.789182 2.428188 1.405648 0.000000 5 C 2.419032 2.809247 2.433690 1.394098 0.000000 6 C 1.393834 2.433120 2.808798 2.417568 1.400065 7 H 1.089083 2.164185 3.416545 3.878256 3.404841 8 H 3.879216 3.416224 2.164292 1.090048 2.151541 9 H 3.405718 3.897855 3.419201 2.156705 1.088614 10 H 2.156182 3.419332 3.898001 3.404869 2.161431 11 O 4.320881 2.914362 2.486010 3.751105 4.918071 12 C 2.494665 1.486980 2.524607 3.803752 4.295755 13 H 3.053154 2.143233 3.016692 4.269990 4.786709 14 H 2.651949 2.174288 3.433430 4.586065 4.828489 15 C 3.842528 2.569806 1.508254 2.484187 3.783388 16 H 4.479175 3.295145 2.171677 2.803546 4.127739 17 H 4.467509 3.292367 2.164768 2.785885 4.107426 18 O 5.083964 3.903104 4.311762 5.701107 6.558572 19 S 3.933176 2.682847 2.969214 4.322495 5.186642 6 7 8 9 10 6 C 0.000000 7 H 2.152785 0.000000 8 H 3.403306 4.968280 0.000000 9 H 2.161644 4.303516 2.477317 0.000000 10 H 1.089203 2.479187 4.302066 2.490258 0.000000 11 O 5.146375 4.971431 4.068074 5.873997 6.213078 12 C 3.782345 2.691634 4.685205 5.384303 4.650011 13 H 4.293341 3.174479 5.096627 5.851958 5.127388 14 H 4.034594 2.410382 5.546488 5.896282 4.717843 15 C 4.314987 4.728829 2.659521 4.640819 5.403987 16 H 4.812184 5.390935 2.710709 4.864057 5.878268 17 H 4.794029 5.382381 2.694262 4.842463 5.858844 18 O 6.297505 5.245250 6.276943 7.617411 7.215770 19 S 5.027381 4.297968 4.921442 6.227665 5.991566 11 12 13 14 15 11 O 0.000000 12 C 2.603105 0.000000 13 H 2.765936 1.112754 0.000000 14 H 3.610568 1.104502 1.756432 0.000000 15 C 1.422546 3.018990 3.343113 4.065055 0.000000 16 H 1.982061 3.765605 3.802460 4.860403 1.114391 17 H 2.057741 3.785189 4.291235 4.732174 1.110485 18 O 2.533279 2.659831 2.854679 2.980284 3.803785 19 S 1.729447 1.820405 2.442470 2.433177 2.631931 16 17 18 19 16 H 0.000000 17 H 1.808533 0.000000 18 O 4.498547 4.220317 0.000000 19 S 3.532617 3.019086 1.461684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703242 -1.507918 0.099224 2 6 0 -0.594953 -0.645922 0.194201 3 6 0 -0.787233 0.742999 0.084162 4 6 0 -2.084807 1.247029 -0.111037 5 6 0 -3.177866 0.386272 -0.199508 6 6 0 -2.985243 -0.996538 -0.095038 7 1 0 -1.558215 -2.583895 0.184918 8 1 0 -2.240508 2.322875 -0.191774 9 1 0 -4.178731 0.787940 -0.347877 10 1 0 -3.837038 -1.671882 -0.163741 11 8 0 1.628696 1.224553 0.418282 12 6 0 0.753799 -1.227107 0.427012 13 1 0 0.987830 -1.232519 1.514864 14 1 0 0.832488 -2.284192 0.116685 15 6 0 0.333506 1.749953 0.153568 16 1 0 0.186808 2.449920 1.008200 17 1 0 0.387400 2.339755 -0.785796 18 8 0 3.300881 -0.621745 -0.042680 19 16 0 1.966224 -0.215192 -0.478487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4078270 0.6878676 0.5563929 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 339.8089676544 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000632 -0.000270 0.000233 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721703712126E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095887 0.000061633 -0.000072711 2 6 0.000123117 0.000076555 0.000011054 3 6 0.000118951 0.000003285 -0.000017869 4 6 0.000033662 -0.000028627 -0.000062691 5 6 0.000033631 -0.000011407 0.000028560 6 6 -0.000005593 0.000007031 -0.000011448 7 1 0.000003052 -0.000029624 0.000029570 8 1 -0.000002381 -0.000016824 -0.000006426 9 1 -0.000000995 -0.000006178 -0.000011107 10 1 -0.000007504 0.000006437 0.000000992 11 8 0.000232311 0.000313451 -0.000188099 12 6 -0.000940756 -0.000645237 0.000730423 13 1 0.000133717 0.000035035 -0.000176784 14 1 0.000019001 0.000035503 -0.000042788 15 6 -0.000408028 0.000008503 0.000238872 16 1 -0.000033244 -0.000074908 0.000002780 17 1 0.000114460 0.000119473 0.000080600 18 8 0.000329513 0.000067246 0.000304791 19 16 0.000352971 0.000078652 -0.000837720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940756 RMS 0.000245788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949824 RMS 0.000126314 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.70D-05 DEPred=-3.96D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7489D-01 Trust test= 1.44D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.01008 0.01491 0.01631 0.01697 Eigenvalues --- 0.02055 0.02073 0.02085 0.02127 0.02128 Eigenvalues --- 0.02150 0.04716 0.06088 0.07073 0.07364 Eigenvalues --- 0.07779 0.09237 0.11832 0.12222 0.12958 Eigenvalues --- 0.15439 0.15961 0.15999 0.16001 0.16046 Eigenvalues --- 0.17843 0.21435 0.22003 0.22655 0.24014 Eigenvalues --- 0.24558 0.29769 0.31236 0.32221 0.32682 Eigenvalues --- 0.32796 0.33203 0.34849 0.34920 0.34962 Eigenvalues --- 0.35042 0.35667 0.38569 0.41366 0.42284 Eigenvalues --- 0.44453 0.44925 0.45891 0.46521 0.57245 Eigenvalues --- 0.60131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.65642863D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64495 -1.03055 0.26153 0.26929 -0.14521 Iteration 1 RMS(Cart)= 0.01065629 RMS(Int)= 0.00008321 Iteration 2 RMS(Cart)= 0.00008378 RMS(Int)= 0.00005185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65932 0.00008 -0.00104 0.00080 -0.00025 2.65908 R2 2.63396 -0.00003 -0.00012 0.00041 0.00029 2.63426 R3 2.05807 0.00003 -0.00014 0.00021 0.00007 2.05813 R4 2.65786 0.00007 0.00067 -0.00020 0.00046 2.65832 R5 2.80999 0.00000 -0.00180 0.00059 -0.00123 2.80876 R6 2.65629 -0.00002 -0.00021 -0.00013 -0.00035 2.65594 R7 2.85019 -0.00004 -0.00031 0.00000 -0.00028 2.84991 R8 2.63446 -0.00003 0.00008 0.00020 0.00029 2.63476 R9 2.05989 -0.00002 -0.00002 -0.00006 -0.00008 2.05981 R10 2.64574 -0.00006 -0.00014 -0.00017 -0.00029 2.64545 R11 2.05718 0.00000 0.00001 0.00002 0.00003 2.05722 R12 2.05830 0.00000 -0.00002 0.00007 0.00005 2.05835 R13 2.68822 0.00009 0.00063 -0.00012 0.00054 2.68877 R14 3.26818 0.00029 -0.00202 -0.00024 -0.00227 3.26591 R15 2.10280 -0.00016 -0.00062 -0.00027 -0.00089 2.10191 R16 2.08721 -0.00002 -0.00027 -0.00027 -0.00054 2.08667 R17 3.44007 0.00095 0.00376 0.00133 0.00507 3.44514 R18 2.10589 -0.00004 0.00047 -0.00042 0.00006 2.10595 R19 2.09851 0.00001 0.00095 -0.00044 0.00051 2.09902 R20 2.76218 0.00039 0.00069 -0.00011 0.00058 2.76276 A1 2.10486 0.00004 -0.00020 0.00014 -0.00009 2.10478 A2 2.08861 -0.00003 -0.00033 0.00016 -0.00015 2.08846 A3 2.08969 -0.00001 0.00052 -0.00030 0.00024 2.08993 A4 2.08512 -0.00005 0.00028 -0.00013 0.00018 2.08530 A5 2.07773 0.00001 0.00190 0.00051 0.00254 2.08027 A6 2.12025 0.00003 -0.00218 -0.00036 -0.00270 2.11755 A7 2.08422 -0.00003 -0.00006 -0.00012 -0.00017 2.08405 A8 2.15809 0.00016 0.00025 0.00022 0.00036 2.15845 A9 2.04085 -0.00013 -0.00019 -0.00009 -0.00018 2.04067 A10 2.10737 0.00005 -0.00036 0.00038 0.00000 2.10737 A11 2.08984 -0.00002 0.00045 -0.00025 0.00020 2.09004 A12 2.08597 -0.00003 -0.00009 -0.00012 -0.00020 2.08577 A13 2.09118 0.00001 0.00015 0.00000 0.00016 2.09134 A14 2.09636 0.00000 -0.00012 0.00003 -0.00009 2.09626 A15 2.09565 -0.00001 -0.00004 -0.00003 -0.00007 2.09558 A16 2.09360 -0.00002 0.00017 -0.00026 -0.00008 2.09352 A17 2.09509 0.00002 -0.00015 0.00021 0.00007 2.09515 A18 2.09450 0.00000 -0.00003 0.00004 0.00001 2.09452 A19 1.96999 0.00000 0.00050 0.00216 0.00247 1.97246 A20 1.92381 0.00010 0.00195 0.00089 0.00284 1.92666 A21 1.97654 0.00011 0.00246 0.00048 0.00305 1.97959 A22 1.88490 -0.00017 -0.00268 -0.00174 -0.00459 1.88031 A23 1.82868 0.00001 0.00016 0.00052 0.00061 1.82929 A24 1.92721 -0.00004 -0.00131 -0.00048 -0.00180 1.92541 A25 1.92282 0.00000 -0.00046 0.00040 0.00001 1.92284 A26 2.02476 0.00002 0.00232 0.00049 0.00269 2.02745 A27 1.93566 -0.00003 -0.00063 0.00012 -0.00048 1.93518 A28 1.93021 0.00013 -0.00112 0.00132 0.00021 1.93042 A29 1.78148 0.00009 0.00074 -0.00038 0.00039 1.78188 A30 1.88534 -0.00018 -0.00116 -0.00173 -0.00285 1.88250 A31 1.89812 -0.00004 -0.00011 0.00000 -0.00012 1.89800 A32 1.64572 -0.00005 -0.00064 -0.00035 -0.00123 1.64449 A33 1.82880 -0.00015 0.00119 -0.00079 0.00049 1.82929 A34 1.88097 0.00008 -0.00083 0.00044 -0.00033 1.88064 D1 -0.00605 0.00001 -0.00063 0.00002 -0.00062 -0.00668 D2 3.12177 -0.00002 -0.00051 0.00117 0.00067 3.12244 D3 -3.14058 0.00002 -0.00055 0.00015 -0.00040 -3.14098 D4 -0.01275 -0.00001 -0.00042 0.00131 0.00089 -0.01186 D5 0.00181 -0.00001 -0.00012 0.00016 0.00005 0.00185 D6 -3.13784 0.00000 -0.00017 0.00020 0.00003 -3.13780 D7 3.13633 -0.00002 -0.00021 0.00003 -0.00018 3.13615 D8 -0.00332 -0.00001 -0.00026 0.00007 -0.00019 -0.00351 D9 0.00649 -0.00001 0.00101 -0.00020 0.00081 0.00730 D10 -3.12708 -0.00002 0.00102 -0.00124 -0.00021 -3.12729 D11 -3.12099 0.00002 0.00084 -0.00139 -0.00055 -3.12154 D12 0.02862 0.00000 0.00085 -0.00243 -0.00157 0.02705 D13 -1.64496 -0.00011 -0.01164 -0.00581 -0.01747 -1.66243 D14 0.39719 0.00003 -0.00860 -0.00426 -0.01284 0.38435 D15 2.53146 -0.00002 -0.00945 -0.00468 -0.01411 2.51736 D16 1.48258 -0.00014 -0.01149 -0.00463 -0.01613 1.46645 D17 -2.75846 0.00000 -0.00845 -0.00308 -0.01150 -2.76996 D18 -0.62418 -0.00005 -0.00929 -0.00350 -0.01277 -0.63695 D19 -0.00278 0.00000 -0.00064 0.00020 -0.00044 -0.00322 D20 3.13599 0.00000 -0.00062 0.00004 -0.00058 3.13541 D21 3.13132 0.00001 -0.00065 0.00117 0.00052 3.13184 D22 -0.01309 0.00002 -0.00063 0.00101 0.00037 -0.01272 D23 -0.06079 0.00018 0.01133 0.00963 0.02096 -0.03983 D24 -2.08216 0.00007 0.00930 0.00971 0.01902 -2.06314 D25 2.09368 0.00005 0.01063 0.00875 0.01935 2.11303 D26 3.08864 0.00016 0.01134 0.00861 0.01996 3.10860 D27 1.06728 0.00005 0.00931 0.00870 0.01802 1.08530 D28 -1.04008 0.00003 0.01064 0.00774 0.01836 -1.02172 D29 -0.00147 0.00001 -0.00012 -0.00002 -0.00014 -0.00162 D30 3.13848 0.00001 0.00011 -0.00015 -0.00004 3.13844 D31 -3.14026 0.00000 -0.00014 0.00014 0.00000 -3.14025 D32 -0.00030 0.00000 0.00009 0.00001 0.00010 -0.00020 D33 0.00197 0.00000 0.00050 -0.00016 0.00034 0.00231 D34 -3.14157 -0.00001 0.00054 -0.00020 0.00035 -3.14122 D35 -3.13798 0.00000 0.00027 -0.00003 0.00024 -3.13774 D36 0.00166 -0.00001 0.00032 -0.00007 0.00025 0.00191 D37 0.75142 -0.00011 -0.01149 -0.00868 -0.02022 0.73120 D38 2.85783 -0.00008 -0.01052 -0.00854 -0.01909 2.83874 D39 -1.42626 -0.00015 -0.01075 -0.00937 -0.02014 -1.44640 D40 -1.19452 0.00009 0.00324 0.00259 0.00586 -1.18866 D41 -3.10837 0.00004 0.00407 0.00238 0.00649 -3.10188 D42 1.08319 0.00000 0.00871 0.00294 0.01158 1.09477 D43 2.95108 -0.00016 0.00961 0.00205 0.01161 2.96269 D44 -1.02145 0.00001 0.00879 0.00322 0.01203 -1.00942 D45 0.84645 -0.00016 0.00969 0.00234 0.01206 0.85851 D46 -3.03306 0.00003 0.00976 0.00264 0.01233 -3.02073 D47 -1.16517 -0.00014 0.01066 0.00175 0.01236 -1.15281 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.045919 0.001800 NO RMS Displacement 0.010663 0.001200 NO Predicted change in Energy=-8.262385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458385 -1.381923 0.293302 2 6 0 -0.335753 -0.554074 0.478665 3 6 0 -0.460999 0.834430 0.290964 4 6 0 -1.708267 1.372269 -0.070112 5 6 0 -2.816802 0.545329 -0.246927 6 6 0 -2.690214 -0.837018 -0.065694 7 1 0 -1.364885 -2.457274 0.438404 8 1 0 -1.813002 2.448002 -0.211331 9 1 0 -3.778730 0.973307 -0.523781 10 1 0 -3.554207 -1.485843 -0.203402 11 8 0 1.927130 1.249386 0.852972 12 6 0 0.956564 -1.165442 0.885260 13 1 0 1.078503 -1.115278 1.989700 14 1 0 1.029671 -2.239984 0.641724 15 6 0 0.682177 1.805667 0.446650 16 1 0 0.474946 2.535404 1.263028 17 1 0 0.851144 2.365170 -0.497901 18 8 0 3.561489 -0.674189 0.641391 19 16 0 2.292713 -0.241112 0.058237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407122 0.000000 3 C 2.430432 1.406720 0.000000 4 C 2.789280 2.428116 1.405463 0.000000 5 C 2.418976 2.809052 2.433663 1.394253 0.000000 6 C 1.393988 2.433078 2.808975 2.417682 1.399912 7 H 1.089117 2.164001 3.416732 3.878388 3.404903 8 H 3.879269 3.416258 2.164215 1.090006 2.151521 9 H 3.405692 3.897676 3.419128 2.156803 1.088631 10 H 2.156383 3.419335 3.898205 3.405006 2.161324 11 O 4.324203 2.917742 2.488213 3.752772 4.920403 12 C 2.495848 1.486329 2.522332 3.801846 4.294983 13 H 3.063440 2.144364 3.009506 4.265771 4.788895 14 H 2.654824 2.175606 3.434697 4.588179 4.831462 15 C 3.842687 2.570133 1.508108 2.483767 3.783167 16 H 4.474772 3.288972 2.171224 2.810083 4.132307 17 H 4.472207 3.299151 2.164993 2.778389 4.102272 18 O 5.081455 3.902487 4.310352 5.697767 6.554306 19 S 3.927778 2.680213 2.965447 4.315937 5.178683 6 7 8 9 10 6 C 0.000000 7 H 2.153100 0.000000 8 H 3.403243 4.968369 0.000000 9 H 2.161479 4.303642 2.477182 0.000000 10 H 1.089230 2.479662 4.301975 2.490075 0.000000 11 O 5.149456 4.974793 4.069153 5.876096 6.216307 12 C 3.783010 2.694000 4.682946 5.383554 4.651333 13 H 4.301778 3.190238 5.089430 5.854271 5.138970 14 H 4.038105 2.412976 5.548486 5.899522 4.721748 15 C 4.315008 4.728974 2.659220 4.640500 5.404031 16 H 4.812169 5.384405 2.723248 4.870995 5.878343 17 H 4.793958 5.389194 2.680795 4.834634 5.858682 18 O 6.293668 5.243067 6.273783 7.612534 7.211490 19 S 5.019962 4.293474 4.915373 6.219001 5.983668 11 12 13 14 15 11 O 0.000000 12 C 2.602775 0.000000 13 H 2.757528 1.112283 0.000000 14 H 3.609122 1.104217 1.756242 0.000000 15 C 1.422833 3.015817 3.327161 4.065230 0.000000 16 H 1.982631 3.751123 3.770917 4.847480 1.114421 17 H 2.056107 3.793345 4.284084 4.747426 1.110752 18 O 2.532990 2.662035 2.859670 2.976879 3.805003 19 S 1.728247 1.823087 2.443158 2.435410 2.633248 16 17 18 19 16 H 0.000000 17 H 1.808694 0.000000 18 O 4.496072 4.228671 0.000000 19 S 3.530557 3.029870 1.461991 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702721 -1.507881 0.101524 2 6 0 -0.595006 -0.646001 0.202131 3 6 0 -0.786168 0.743068 0.088979 4 6 0 -2.082387 1.247027 -0.113924 5 6 0 -3.175205 0.386252 -0.207500 6 6 0 -2.983611 -0.996365 -0.100649 7 1 0 -1.558177 -2.583792 0.189264 8 1 0 -2.237688 2.322740 -0.196598 9 1 0 -4.175151 0.788017 -0.361807 10 1 0 -3.835201 -1.671558 -0.173666 11 8 0 1.633373 1.225829 0.411417 12 6 0 0.753341 -1.223462 0.442288 13 1 0 0.991825 -1.212239 1.528646 14 1 0 0.835719 -2.284035 0.146159 15 6 0 0.333962 1.750071 0.164117 16 1 0 0.191586 2.438713 1.028660 17 1 0 0.381340 2.352337 -0.767977 18 8 0 3.298904 -0.624566 -0.055572 19 16 0 1.960894 -0.217284 -0.481328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4033763 0.6885761 0.5571180 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 339.8219601632 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000328 -0.000168 0.000180 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721884137945E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040186 0.000042591 -0.000033394 2 6 -0.000008091 0.000197759 0.000031167 3 6 0.000135878 -0.000062189 -0.000001062 4 6 -0.000101887 -0.000036558 -0.000077358 5 6 0.000046552 0.000071306 0.000024824 6 6 0.000068242 -0.000071750 0.000015951 7 1 -0.000007952 -0.000010252 0.000019848 8 1 -0.000002020 0.000010620 -0.000021843 9 1 0.000006615 0.000004428 -0.000012912 10 1 0.000012786 0.000002332 0.000008675 11 8 0.000087157 0.000509009 -0.000058759 12 6 -0.000070721 -0.000379272 0.000262444 13 1 0.000027977 0.000018655 -0.000075677 14 1 -0.000108331 0.000048719 -0.000065541 15 6 -0.000311101 0.000154417 0.000143903 16 1 -0.000035096 -0.000089609 0.000003661 17 1 0.000082357 0.000068115 0.000138144 18 8 0.000008012 0.000203127 0.000153491 19 16 0.000209808 -0.000681449 -0.000455564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681449 RMS 0.000166456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556875 RMS 0.000088003 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.80D-05 DEPred=-8.26D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 1.4270D+00 2.2652D-01 Trust test= 2.18D+00 RLast= 7.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00649 0.01489 0.01629 0.01731 Eigenvalues --- 0.02052 0.02068 0.02085 0.02126 0.02128 Eigenvalues --- 0.02149 0.04792 0.05920 0.07034 0.07271 Eigenvalues --- 0.07676 0.09678 0.11729 0.12116 0.12753 Eigenvalues --- 0.15585 0.15954 0.15999 0.16001 0.16051 Eigenvalues --- 0.17776 0.21437 0.22002 0.22649 0.24040 Eigenvalues --- 0.24696 0.28627 0.31267 0.32441 0.32620 Eigenvalues --- 0.32722 0.33400 0.34852 0.34932 0.34967 Eigenvalues --- 0.35042 0.36015 0.39486 0.41625 0.43359 Eigenvalues --- 0.44194 0.45849 0.46039 0.47485 0.55253 Eigenvalues --- 0.58408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.59209479D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35344 -1.35634 -0.41100 0.45771 -0.04382 Iteration 1 RMS(Cart)= 0.01262500 RMS(Int)= 0.00011756 Iteration 2 RMS(Cart)= 0.00014213 RMS(Int)= 0.00002740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 -0.00002 -0.00007 -0.00020 -0.00027 2.65881 R2 2.63426 -0.00009 0.00017 -0.00032 -0.00015 2.63411 R3 2.05813 0.00001 0.00016 -0.00006 0.00009 2.05823 R4 2.65832 0.00004 0.00033 -0.00010 0.00022 2.65854 R5 2.80876 0.00008 -0.00144 0.00047 -0.00094 2.80781 R6 2.65594 0.00007 -0.00002 0.00011 0.00008 2.65602 R7 2.84991 -0.00002 -0.00044 -0.00029 -0.00075 2.84916 R8 2.63476 -0.00008 0.00025 -0.00034 -0.00008 2.63467 R9 2.05981 0.00001 -0.00005 0.00006 0.00002 2.05983 R10 2.64545 0.00003 -0.00011 0.00005 -0.00006 2.64539 R11 2.05722 0.00000 0.00008 -0.00006 0.00002 2.05724 R12 2.05835 -0.00001 0.00006 -0.00009 -0.00003 2.05832 R13 2.68877 0.00010 0.00057 0.00023 0.00077 2.68954 R14 3.26591 0.00056 0.00022 -0.00167 -0.00146 3.26445 R15 2.10191 -0.00007 -0.00145 0.00020 -0.00125 2.10066 R16 2.08667 -0.00004 -0.00045 -0.00023 -0.00069 2.08598 R17 3.44514 0.00023 0.00618 -0.00017 0.00604 3.45117 R18 2.10595 -0.00005 -0.00003 -0.00005 -0.00009 2.10587 R19 2.09902 -0.00007 0.00042 -0.00029 0.00012 2.09914 R20 2.76276 0.00001 0.00093 -0.00056 0.00038 2.76314 A1 2.10478 0.00003 0.00017 -0.00004 0.00012 2.10490 A2 2.08846 -0.00001 -0.00037 0.00012 -0.00025 2.08821 A3 2.08993 -0.00002 0.00020 -0.00008 0.00012 2.09005 A4 2.08530 -0.00001 0.00003 0.00002 0.00004 2.08534 A5 2.08027 -0.00012 0.00168 -0.00042 0.00129 2.08157 A6 2.11755 0.00013 -0.00168 0.00041 -0.00131 2.11624 A7 2.08405 -0.00003 -0.00021 0.00000 -0.00019 2.08386 A8 2.15845 0.00009 0.00076 0.00001 0.00069 2.15914 A9 2.04067 -0.00005 -0.00054 -0.00001 -0.00049 2.04018 A10 2.10737 0.00001 0.00011 -0.00006 0.00004 2.10741 A11 2.09004 0.00000 0.00016 0.00004 0.00021 2.09025 A12 2.08577 -0.00001 -0.00028 0.00002 -0.00025 2.08552 A13 2.09134 0.00000 0.00008 -0.00002 0.00006 2.09140 A14 2.09626 -0.00001 0.00001 -0.00012 -0.00011 2.09615 A15 2.09558 0.00001 -0.00009 0.00015 0.00005 2.09563 A16 2.09352 0.00001 -0.00018 0.00010 -0.00007 2.09344 A17 2.09515 -0.00001 0.00017 -0.00018 -0.00002 2.09513 A18 2.09452 0.00000 0.00002 0.00008 0.00009 2.09461 A19 1.97246 0.00005 0.00345 0.00340 0.00668 1.97914 A20 1.92666 -0.00003 0.00399 -0.00043 0.00354 1.93020 A21 1.97959 0.00004 0.00219 -0.00069 0.00149 1.98109 A22 1.88031 -0.00012 -0.00462 -0.00010 -0.00472 1.87559 A23 1.82929 0.00002 0.00123 0.00038 0.00159 1.83089 A24 1.92541 0.00005 -0.00194 0.00017 -0.00175 1.92366 A25 1.92284 0.00004 -0.00071 0.00070 -0.00003 1.92281 A26 2.02745 -0.00008 0.00205 0.00084 0.00275 2.03020 A27 1.93518 -0.00001 -0.00065 -0.00060 -0.00121 1.93397 A28 1.93042 0.00012 0.00137 0.00036 0.00176 1.93218 A29 1.78188 0.00009 0.00082 -0.00012 0.00074 1.78262 A30 1.88250 -0.00010 -0.00321 -0.00084 -0.00401 1.87849 A31 1.89800 -0.00003 -0.00063 0.00031 -0.00033 1.89767 A32 1.64449 -0.00003 -0.00108 0.00172 0.00062 1.64511 A33 1.82929 -0.00013 -0.00244 -0.00042 -0.00284 1.82645 A34 1.88064 0.00007 0.00005 0.00003 0.00010 1.88074 D1 -0.00668 0.00003 0.00016 0.00023 0.00039 -0.00628 D2 3.12244 0.00000 0.00231 0.00112 0.00344 3.12588 D3 -3.14098 0.00002 0.00050 0.00006 0.00056 -3.14042 D4 -0.01186 0.00000 0.00265 0.00095 0.00361 -0.00826 D5 0.00185 -0.00001 0.00005 0.00022 0.00027 0.00213 D6 -3.13780 -0.00001 -0.00003 0.00000 -0.00003 -3.13784 D7 3.13615 0.00000 -0.00029 0.00039 0.00010 3.13625 D8 -0.00351 0.00000 -0.00037 0.00017 -0.00020 -0.00371 D9 0.00730 -0.00003 -0.00026 -0.00055 -0.00082 0.00648 D10 -3.12729 -0.00005 -0.00218 -0.00145 -0.00364 -3.13093 D11 -3.12154 -0.00001 -0.00250 -0.00145 -0.00394 -3.12549 D12 0.02705 -0.00003 -0.00441 -0.00236 -0.00677 0.02028 D13 -1.66243 -0.00006 -0.01555 -0.00134 -0.01690 -1.67933 D14 0.38435 -0.00003 -0.00990 -0.00159 -0.01150 0.37285 D15 2.51736 -0.00004 -0.01269 -0.00123 -0.01393 2.50343 D16 1.46645 -0.00009 -0.01334 -0.00043 -0.01379 1.45265 D17 -2.76996 -0.00005 -0.00769 -0.00069 -0.00839 -2.77834 D18 -0.63695 -0.00006 -0.01048 -0.00033 -0.01082 -0.64777 D19 -0.00322 0.00001 0.00017 0.00042 0.00059 -0.00263 D20 3.13541 0.00001 -0.00013 0.00067 0.00054 3.13595 D21 3.13184 0.00003 0.00196 0.00126 0.00323 3.13506 D22 -0.01272 0.00003 0.00166 0.00152 0.00318 -0.00954 D23 -0.03983 0.00012 0.02344 0.00810 0.03154 -0.00829 D24 -2.06314 0.00006 0.02149 0.00814 0.02964 -2.03350 D25 2.11303 0.00002 0.02180 0.00791 0.02969 2.14272 D26 3.10860 0.00010 0.02157 0.00722 0.02878 3.13738 D27 1.08530 0.00004 0.01962 0.00725 0.02688 1.11218 D28 -1.02172 0.00000 0.01992 0.00703 0.02693 -0.99479 D29 -0.00162 0.00001 0.00004 0.00004 0.00008 -0.00154 D30 3.13844 0.00000 0.00020 0.00007 0.00027 3.13871 D31 -3.14025 0.00001 0.00034 -0.00022 0.00013 -3.14013 D32 -0.00020 0.00000 0.00050 -0.00019 0.00031 0.00012 D33 0.00231 -0.00001 -0.00015 -0.00036 -0.00051 0.00180 D34 -3.14122 -0.00001 -0.00007 -0.00013 -0.00020 -3.14142 D35 -3.13774 -0.00001 -0.00031 -0.00039 -0.00070 -3.13844 D36 0.00191 -0.00001 -0.00023 -0.00017 -0.00039 0.00152 D37 0.73120 -0.00014 -0.02188 -0.00937 -0.03127 0.69993 D38 2.83874 -0.00013 -0.02100 -0.00974 -0.03076 2.80798 D39 -1.44640 -0.00016 -0.02256 -0.00978 -0.03232 -1.47873 D40 -1.18866 0.00004 0.00702 0.00599 0.01305 -1.17561 D41 -3.10188 -0.00001 0.00772 0.00551 0.01325 -3.08863 D42 1.09477 -0.00007 0.00943 -0.00152 0.00787 1.10264 D43 2.96269 -0.00021 0.00645 -0.00135 0.00508 2.96777 D44 -1.00942 0.00001 0.00855 -0.00104 0.00749 -1.00192 D45 0.85851 -0.00013 0.00557 -0.00087 0.00471 0.86322 D46 -3.02073 -0.00008 0.00862 -0.00201 0.00659 -3.01414 D47 -1.15281 -0.00021 0.00564 -0.00184 0.00380 -1.14900 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.047107 0.001800 NO RMS Displacement 0.012645 0.001200 NO Predicted change in Energy=-9.761281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459521 -1.382097 0.296509 2 6 0 -0.337165 -0.554618 0.484092 3 6 0 -0.460741 0.833636 0.292587 4 6 0 -1.706170 1.371133 -0.075451 5 6 0 -2.814388 0.544366 -0.254691 6 6 0 -2.689519 -0.837497 -0.068869 7 1 0 -1.367140 -2.457115 0.445125 8 1 0 -1.809917 2.446496 -0.220232 9 1 0 -3.774750 0.972199 -0.537192 10 1 0 -3.553309 -1.486210 -0.208262 11 8 0 1.934662 1.248859 0.832415 12 6 0 0.954581 -1.164376 0.893084 13 1 0 1.085795 -1.099976 1.995054 14 1 0 1.026167 -2.241209 0.661130 15 6 0 0.680522 1.805503 0.454391 16 1 0 0.479273 2.517194 1.287955 17 1 0 0.837799 2.385628 -0.479757 18 8 0 3.560374 -0.677581 0.619024 19 16 0 2.286541 -0.247509 0.044235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406980 0.000000 3 C 2.430442 1.406838 0.000000 4 C 2.789169 2.428123 1.405506 0.000000 5 C 2.418831 2.808950 2.433689 1.394209 0.000000 6 C 1.393910 2.432972 2.809054 2.417657 1.399881 7 H 1.089167 2.163761 3.416704 3.878327 3.404872 8 H 3.879165 3.416395 2.164389 1.090014 2.151337 9 H 3.405591 3.897587 3.419121 2.156706 1.088643 10 H 2.156289 3.419181 3.898270 3.404992 2.161342 11 O 4.327771 2.921482 2.490338 3.754308 4.922559 12 C 2.496236 1.485829 2.521069 3.800850 4.294452 13 H 3.072992 2.145981 3.004833 4.264790 4.793395 14 H 2.655121 2.175915 3.435315 4.588816 4.831979 15 C 3.842591 2.570358 1.507710 2.483085 3.782547 16 H 4.466134 3.278535 2.169966 2.819307 4.137633 17 H 4.480627 3.309772 2.165965 2.768473 4.096263 18 O 5.079341 3.901813 4.308098 5.693506 6.549361 19 S 3.922233 2.677989 2.962788 4.309996 5.170676 6 7 8 9 10 6 C 0.000000 7 H 2.153145 0.000000 8 H 3.403120 4.968315 0.000000 9 H 2.161493 4.303687 2.476810 0.000000 10 H 1.089216 2.479698 4.301829 2.490181 0.000000 11 O 5.152499 4.978568 4.069923 5.877904 6.219440 12 C 3.783076 2.694853 4.681915 5.383049 4.651625 13 H 4.310646 3.203279 5.086266 5.859273 5.150249 14 H 4.038518 2.412715 5.549302 5.900065 4.722020 15 C 4.314676 4.728945 2.658624 4.639729 5.403685 16 H 4.810007 5.372462 2.742265 4.880050 5.876021 17 H 4.795762 5.400863 2.661101 4.824592 5.860603 18 O 6.289669 5.241888 6.269310 7.606751 7.207134 19 S 5.012190 4.288643 4.910048 6.210072 5.975113 11 12 13 14 15 11 O 0.000000 12 C 2.605368 0.000000 13 H 2.754874 1.111622 0.000000 14 H 3.610440 1.103855 1.756508 0.000000 15 C 1.423243 3.014589 3.313562 4.066705 0.000000 16 H 1.983519 3.733069 3.735207 4.830569 1.114376 17 H 2.053569 3.808000 4.282012 4.769143 1.110817 18 O 2.529752 2.665002 2.862764 2.978072 3.806095 19 S 1.727473 1.826282 2.444215 2.438020 2.638632 16 17 18 19 16 H 0.000000 17 H 1.808496 0.000000 18 O 4.488568 4.242993 0.000000 19 S 3.529396 3.050710 1.462189 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702228 -1.507360 0.105446 2 6 0 -0.595000 -0.645702 0.211201 3 6 0 -0.785032 0.743346 0.094471 4 6 0 -2.079836 1.247074 -0.118102 5 6 0 -3.172156 0.386334 -0.217008 6 6 0 -2.981656 -0.996057 -0.105781 7 1 0 -1.558332 -2.583133 0.196501 8 1 0 -2.234635 2.322603 -0.204149 9 1 0 -4.170909 0.788055 -0.379053 10 1 0 -3.832877 -1.671255 -0.182748 11 8 0 1.638542 1.228014 0.399709 12 6 0 0.752607 -1.221443 0.456488 13 1 0 0.997182 -1.196118 1.540574 14 1 0 0.835716 -2.284629 0.171490 15 6 0 0.333378 1.750924 0.178957 16 1 0 0.197287 2.420547 1.059251 17 1 0 0.371414 2.373473 -0.740227 18 8 0 3.296917 -0.624771 -0.065726 19 16 0 1.955689 -0.221136 -0.485471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3976439 0.6893012 0.5578203 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 339.8228801094 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000176 0.000171 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722070663192E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024772 -0.000095161 0.000007975 2 6 -0.000008889 0.000312893 0.000028128 3 6 0.000061381 -0.000107292 -0.000020666 4 6 -0.000109222 -0.000021611 -0.000058313 5 6 0.000001013 0.000084519 0.000005513 6 6 0.000015203 -0.000077523 0.000002987 7 1 -0.000015841 -0.000006237 0.000004073 8 1 0.000018420 0.000018866 -0.000017879 9 1 -0.000000860 -0.000002309 -0.000006639 10 1 -0.000003591 0.000002157 0.000009939 11 8 -0.000094042 0.000546107 -0.000031882 12 6 0.000804987 0.000243605 -0.000373694 13 1 -0.000078517 -0.000000211 0.000050814 14 1 -0.000118499 0.000021567 -0.000037189 15 6 0.000024683 0.000025795 0.000122854 16 1 -0.000024789 -0.000053542 0.000052088 17 1 0.000032646 -0.000012551 0.000096911 18 8 -0.000236642 0.000193470 -0.000024389 19 16 -0.000242670 -0.001072540 0.000189370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072540 RMS 0.000217922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689459 RMS 0.000101256 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -1.87D-05 DEPred=-9.76D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 1.4270D+00 2.9782D-01 Trust test= 1.91D+00 RLast= 9.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00472 0.01488 0.01624 0.01734 Eigenvalues --- 0.02050 0.02064 0.02084 0.02126 0.02128 Eigenvalues --- 0.02150 0.04740 0.05703 0.06506 0.07102 Eigenvalues --- 0.07743 0.09986 0.11362 0.12050 0.12692 Eigenvalues --- 0.15582 0.15967 0.16000 0.16011 0.16050 Eigenvalues --- 0.18059 0.21490 0.22004 0.22655 0.23938 Eigenvalues --- 0.24759 0.27401 0.31286 0.32311 0.32577 Eigenvalues --- 0.32733 0.33142 0.34854 0.34932 0.34964 Eigenvalues --- 0.35043 0.35853 0.39494 0.41652 0.44047 Eigenvalues --- 0.44834 0.45921 0.46506 0.49749 0.56696 Eigenvalues --- 0.61691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.99688115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99125 -1.41522 0.24393 0.41052 -0.23048 Iteration 1 RMS(Cart)= 0.01087130 RMS(Int)= 0.00008971 Iteration 2 RMS(Cart)= 0.00010450 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65881 0.00009 0.00004 0.00016 0.00019 2.65900 R2 2.63411 0.00000 -0.00020 0.00019 -0.00001 2.63410 R3 2.05823 0.00001 0.00009 -0.00001 0.00009 2.05831 R4 2.65854 -0.00009 -0.00006 -0.00030 -0.00037 2.65817 R5 2.80781 0.00010 0.00024 -0.00047 -0.00021 2.80760 R6 2.65602 0.00009 0.00008 0.00024 0.00032 2.65634 R7 2.84916 0.00001 -0.00056 0.00016 -0.00042 2.84874 R8 2.63467 -0.00001 -0.00024 0.00023 -0.00001 2.63466 R9 2.05983 0.00002 0.00003 0.00006 0.00008 2.05991 R10 2.64539 0.00008 -0.00005 0.00030 0.00026 2.64565 R11 2.05724 0.00000 -0.00002 0.00005 0.00003 2.05727 R12 2.05832 0.00000 -0.00005 0.00006 0.00001 2.05833 R13 2.68954 -0.00011 0.00049 -0.00033 0.00014 2.68968 R14 3.26445 0.00047 -0.00049 0.00044 -0.00004 3.26441 R15 2.10066 0.00004 -0.00058 0.00001 -0.00057 2.10009 R16 2.08598 -0.00002 -0.00047 -0.00008 -0.00054 2.08544 R17 3.45117 -0.00069 0.00274 -0.00140 0.00136 3.45253 R18 2.10587 0.00001 -0.00028 0.00036 0.00008 2.10594 R19 2.09914 -0.00008 -0.00036 0.00007 -0.00029 2.09885 R20 2.76314 -0.00027 -0.00014 -0.00016 -0.00031 2.76283 A1 2.10490 -0.00001 0.00012 -0.00020 -0.00009 2.10481 A2 2.08821 0.00002 0.00001 0.00005 0.00007 2.08828 A3 2.09005 -0.00001 -0.00013 0.00015 0.00002 2.09008 A4 2.08534 0.00002 -0.00006 0.00032 0.00026 2.08560 A5 2.08157 -0.00011 0.00018 0.00028 0.00052 2.08209 A6 2.11624 0.00008 -0.00010 -0.00059 -0.00076 2.11548 A7 2.08386 0.00000 -0.00011 -0.00005 -0.00014 2.08372 A8 2.15914 -0.00005 0.00036 -0.00033 -0.00008 2.15906 A9 2.04018 0.00005 -0.00024 0.00039 0.00023 2.04040 A10 2.10741 0.00000 0.00011 -0.00007 0.00002 2.10743 A11 2.09025 -0.00002 0.00003 -0.00012 -0.00008 2.09016 A12 2.08552 0.00002 -0.00014 0.00019 0.00006 2.08558 A13 2.09140 -0.00001 0.00000 0.00002 0.00002 2.09142 A14 2.09615 0.00001 -0.00010 0.00010 -0.00001 2.09615 A15 2.09563 0.00000 0.00010 -0.00012 -0.00002 2.09562 A16 2.09344 0.00000 -0.00006 -0.00001 -0.00007 2.09337 A17 2.09513 0.00000 -0.00004 0.00009 0.00005 2.09518 A18 2.09461 0.00000 0.00010 -0.00008 0.00002 2.09463 A19 1.97914 0.00002 0.00518 0.00047 0.00553 1.98467 A20 1.93020 -0.00012 0.00159 -0.00001 0.00159 1.93179 A21 1.98109 -0.00004 0.00009 -0.00023 -0.00011 1.98097 A22 1.87559 0.00002 -0.00290 -0.00096 -0.00392 1.87167 A23 1.83089 0.00003 0.00118 0.00009 0.00128 1.83216 A24 1.92366 0.00010 -0.00054 0.00091 0.00037 1.92403 A25 1.92281 0.00001 0.00069 0.00028 0.00099 1.92380 A26 2.03020 -0.00004 0.00108 0.00088 0.00181 2.03200 A27 1.93397 0.00002 -0.00081 -0.00037 -0.00114 1.93283 A28 1.93218 0.00002 0.00185 -0.00043 0.00145 1.93362 A29 1.78262 0.00001 0.00034 0.00039 0.00078 1.78339 A30 1.87849 -0.00002 -0.00257 -0.00067 -0.00319 1.87530 A31 1.89767 0.00001 -0.00012 0.00024 0.00011 1.89778 A32 1.64511 0.00002 0.00067 -0.00003 0.00056 1.64567 A33 1.82645 -0.00007 -0.00251 -0.00082 -0.00331 1.82314 A34 1.88074 0.00003 0.00047 0.00060 0.00112 1.88185 D1 -0.00628 0.00003 0.00055 0.00021 0.00075 -0.00553 D2 3.12588 0.00002 0.00284 0.00027 0.00311 3.12898 D3 -3.14042 0.00002 0.00059 0.00035 0.00094 -3.13948 D4 -0.00826 0.00001 0.00288 0.00041 0.00329 -0.00497 D5 0.00213 0.00000 0.00029 0.00020 0.00049 0.00262 D6 -3.13784 0.00000 0.00002 0.00030 0.00032 -3.13752 D7 3.13625 0.00001 0.00025 0.00006 0.00031 3.13656 D8 -0.00371 0.00001 -0.00002 0.00016 0.00014 -0.00358 D9 0.00648 -0.00004 -0.00105 -0.00059 -0.00164 0.00484 D10 -3.13093 -0.00006 -0.00331 -0.00148 -0.00479 -3.13572 D11 -3.12549 -0.00004 -0.00338 -0.00065 -0.00404 -3.12953 D12 0.02028 -0.00005 -0.00565 -0.00155 -0.00720 0.01309 D13 -1.67933 0.00000 -0.00940 -0.00274 -0.01214 -1.69148 D14 0.37285 -0.00007 -0.00672 -0.00278 -0.00950 0.36336 D15 2.50343 -0.00007 -0.00785 -0.00325 -0.01109 2.49234 D16 1.45265 0.00000 -0.00707 -0.00268 -0.00974 1.44291 D17 -2.77834 -0.00007 -0.00439 -0.00272 -0.00710 -2.78544 D18 -0.64777 -0.00007 -0.00552 -0.00319 -0.00869 -0.65646 D19 -0.00263 0.00003 0.00072 0.00058 0.00130 -0.00133 D20 3.13595 0.00002 0.00078 0.00032 0.00111 3.13706 D21 3.13506 0.00004 0.00284 0.00141 0.00424 3.13931 D22 -0.00954 0.00003 0.00290 0.00115 0.00405 -0.00549 D23 -0.00829 0.00003 0.02095 0.00681 0.02774 0.01945 D24 -2.03350 0.00002 0.02038 0.00598 0.02637 -2.00712 D25 2.14272 -0.00002 0.01984 0.00622 0.02603 2.16875 D26 3.13738 0.00001 0.01873 0.00594 0.02466 -3.12114 D27 1.11218 0.00001 0.01816 0.00511 0.02329 1.13547 D28 -0.99479 -0.00003 0.01762 0.00534 0.02295 -0.97184 D29 -0.00154 0.00000 0.00011 -0.00017 -0.00006 -0.00160 D30 3.13871 -0.00001 0.00020 -0.00020 0.00000 3.13871 D31 -3.14013 0.00001 0.00005 0.00008 0.00013 -3.14000 D32 0.00012 0.00000 0.00014 0.00005 0.00019 0.00031 D33 0.00180 -0.00002 -0.00062 -0.00022 -0.00084 0.00096 D34 -3.14142 -0.00001 -0.00035 -0.00032 -0.00067 3.14110 D35 -3.13844 -0.00001 -0.00071 -0.00019 -0.00090 -3.13934 D36 0.00152 0.00000 -0.00043 -0.00029 -0.00073 0.00079 D37 0.69993 -0.00015 -0.02047 -0.00681 -0.02731 0.67262 D38 2.80798 -0.00014 -0.02064 -0.00651 -0.02719 2.78079 D39 -1.47873 -0.00013 -0.02161 -0.00632 -0.02793 -1.50666 D40 -1.17561 0.00002 0.00865 0.00214 0.01084 -1.16477 D41 -3.08863 -0.00001 0.00838 0.00166 0.01008 -3.07855 D42 1.10264 -0.00005 0.00342 0.00306 0.00648 1.10911 D43 2.96777 -0.00011 0.00107 0.00228 0.00335 2.97112 D44 -1.00192 0.00002 0.00360 0.00313 0.00673 -0.99519 D45 0.86322 -0.00004 0.00125 0.00235 0.00360 0.86682 D46 -3.01414 -0.00008 0.00207 0.00233 0.00439 -3.00975 D47 -1.14900 -0.00014 -0.00028 0.00154 0.00126 -1.14774 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.041735 0.001800 NO RMS Displacement 0.010885 0.001200 NO Predicted change in Energy=-5.039952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460074 -1.382097 0.299731 2 6 0 -0.337929 -0.554358 0.488194 3 6 0 -0.460359 0.833321 0.293266 4 6 0 -1.704353 1.370212 -0.081093 5 6 0 -2.812304 0.543375 -0.261614 6 6 0 -2.688768 -0.838074 -0.070841 7 1 0 -1.368579 -2.456737 0.451917 8 1 0 -1.807049 2.445211 -0.229613 9 1 0 -3.771447 0.970731 -0.549002 10 1 0 -3.552514 -1.486768 -0.210613 11 8 0 1.940328 1.248114 0.815520 12 6 0 0.953659 -1.163055 0.898851 13 1 0 1.090925 -1.087600 1.999078 14 1 0 1.022287 -2.241754 0.676230 15 6 0 0.679426 1.805484 0.461541 16 1 0 0.483147 2.500788 1.310041 17 1 0 0.827293 2.403364 -0.462714 18 8 0 3.558917 -0.679665 0.599710 19 16 0 2.280488 -0.253666 0.032556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407082 0.000000 3 C 2.430545 1.406641 0.000000 4 C 2.789248 2.427997 1.405673 0.000000 5 C 2.418900 2.808872 2.433846 1.394203 0.000000 6 C 1.393906 2.432994 2.809260 2.417789 1.400020 7 H 1.089212 2.163932 3.416799 3.878451 3.405017 8 H 3.879289 3.416280 2.164524 1.090059 2.151405 9 H 3.405670 3.897527 3.419298 2.156710 1.088659 10 H 2.156320 3.419251 3.898478 3.405115 2.161480 11 O 4.329755 2.923440 2.491606 3.755333 4.923859 12 C 2.496603 1.485715 2.520257 3.800363 4.294305 13 H 3.079303 2.146798 3.001036 4.263981 4.796458 14 H 2.653842 2.175512 3.435257 4.588507 4.831210 15 C 3.842435 2.569936 1.507490 2.483207 3.782598 16 H 4.457985 3.268564 2.168981 2.828182 4.142651 17 H 4.488105 3.318145 2.166700 2.760846 4.092269 18 O 5.076777 3.900454 4.305533 5.689244 6.544475 19 S 3.916190 2.674720 2.960026 4.304515 5.163171 6 7 8 9 10 6 C 0.000000 7 H 2.153194 0.000000 8 H 3.403322 4.968484 0.000000 9 H 2.161621 4.303853 2.476886 0.000000 10 H 1.089219 2.479790 4.302031 2.490329 0.000000 11 O 5.154255 4.980662 4.070403 5.879051 6.221241 12 C 3.783277 2.695580 4.681295 5.382930 4.652020 13 H 4.316586 3.212072 5.083903 5.862772 5.157868 14 H 4.037371 2.410970 5.549174 5.899249 4.720731 15 C 4.314691 4.728736 2.658853 4.639857 5.403705 16 H 4.807897 5.361186 2.760184 4.888627 5.873632 17 H 4.798246 5.411006 2.644966 4.817498 5.863395 18 O 6.285563 5.240233 6.264680 7.601156 7.202811 19 S 5.004571 4.283115 4.905163 6.201876 5.966874 11 12 13 14 15 11 O 0.000000 12 C 2.606568 0.000000 13 H 2.752790 1.111322 0.000000 14 H 3.611285 1.103567 1.756904 0.000000 15 C 1.423319 3.013082 3.302012 4.067404 0.000000 16 H 1.984218 3.716747 3.704146 4.814986 1.114417 17 H 2.051179 3.819578 4.279808 4.786684 1.110664 18 O 2.526407 2.666556 2.866291 2.980011 3.806116 19 S 1.727450 1.827001 2.444937 2.439238 2.643392 16 17 18 19 16 H 0.000000 17 H 1.808476 0.000000 18 O 4.481095 4.253890 0.000000 19 S 3.528373 3.068693 1.462026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701223 -1.506812 0.109429 2 6 0 -0.594540 -0.644698 0.218481 3 6 0 -0.783915 0.743960 0.098464 4 6 0 -2.077670 1.247150 -0.122705 5 6 0 -3.169451 0.386164 -0.225275 6 6 0 -2.979621 -0.996064 -0.109226 7 1 0 -1.557737 -2.582388 0.203935 8 1 0 -2.231921 2.322505 -0.212406 9 1 0 -4.167288 0.787464 -0.393968 10 1 0 -3.830521 -1.671413 -0.188416 11 8 0 1.642417 1.229603 0.390302 12 6 0 0.752746 -1.219212 0.467690 13 1 0 1.000798 -1.182952 1.550368 14 1 0 0.834742 -2.284606 0.191878 15 6 0 0.333269 1.751766 0.192018 16 1 0 0.202453 2.404201 1.085964 17 1 0 0.363884 2.391691 -0.715249 18 8 0 3.294829 -0.624064 -0.074651 19 16 0 1.950628 -0.225146 -0.488785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3929884 0.6900980 0.5585664 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 339.8417376058 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000161 0.000133 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722167152442E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058076 -0.000049815 0.000002980 2 6 -0.000133065 0.000088363 0.000042633 3 6 -0.000054954 0.000024152 -0.000042507 4 6 -0.000099735 -0.000049027 -0.000022499 5 6 0.000064880 0.000054735 0.000012618 6 6 0.000070697 -0.000024767 0.000015098 7 1 -0.000004035 0.000022339 -0.000010512 8 1 0.000018145 -0.000003786 -0.000009645 9 1 0.000006369 -0.000010419 0.000000374 10 1 0.000000476 0.000010815 0.000005399 11 8 -0.000098889 0.000442349 -0.000061949 12 6 0.000872869 0.000515630 -0.000599778 13 1 -0.000075422 -0.000026248 0.000086068 14 1 -0.000036747 -0.000062574 0.000006686 15 6 0.000129193 -0.000093616 0.000140678 16 1 -0.000028142 -0.000027897 0.000046895 17 1 -0.000001112 -0.000004620 -0.000003026 18 8 -0.000159642 0.000048574 -0.000053678 19 16 -0.000412812 -0.000854189 0.000444165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872869 RMS 0.000223961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850594 RMS 0.000101124 Search for a local minimum. Step number 16 out of a maximum of 111 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 10 11 12 13 14 15 16 DE= -9.65D-06 DEPred=-5.04D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.4270D+00 2.5560D-01 Trust test= 1.91D+00 RLast= 8.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00400 0.01490 0.01614 0.01698 Eigenvalues --- 0.02051 0.02060 0.02084 0.02125 0.02128 Eigenvalues --- 0.02150 0.04671 0.05690 0.06295 0.07101 Eigenvalues --- 0.07783 0.09547 0.11255 0.12076 0.12709 Eigenvalues --- 0.15517 0.15972 0.16000 0.16008 0.16050 Eigenvalues --- 0.18164 0.21508 0.22005 0.22667 0.23863 Eigenvalues --- 0.24578 0.27705 0.31286 0.32095 0.32588 Eigenvalues --- 0.32777 0.33062 0.34855 0.34941 0.34966 Eigenvalues --- 0.35047 0.35761 0.39147 0.41638 0.43947 Eigenvalues --- 0.44803 0.45927 0.46509 0.48755 0.57427 Eigenvalues --- 0.60830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.71530135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97617 -0.91321 -0.77538 0.88585 -0.17344 Iteration 1 RMS(Cart)= 0.00749665 RMS(Int)= 0.00005096 Iteration 2 RMS(Cart)= 0.00006328 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65900 0.00001 0.00001 0.00024 0.00025 2.65925 R2 2.63410 -0.00006 -0.00011 -0.00017 -0.00028 2.63382 R3 2.05831 -0.00002 -0.00001 -0.00004 -0.00005 2.05826 R4 2.65817 -0.00003 -0.00040 -0.00003 -0.00043 2.65774 R5 2.80760 0.00013 -0.00004 0.00045 0.00042 2.80801 R6 2.65634 0.00000 0.00047 -0.00032 0.00015 2.65649 R7 2.84874 0.00001 -0.00024 -0.00004 -0.00029 2.84846 R8 2.63466 -0.00008 -0.00006 -0.00030 -0.00036 2.63430 R9 2.05991 0.00000 0.00014 -0.00014 0.00000 2.05992 R10 2.64565 0.00001 0.00042 -0.00028 0.00014 2.64580 R11 2.05727 -0.00001 0.00002 -0.00006 -0.00004 2.05723 R12 2.05833 -0.00001 -0.00002 -0.00001 -0.00003 2.05829 R13 2.68968 -0.00012 -0.00001 -0.00022 -0.00024 2.68944 R14 3.26441 0.00031 -0.00035 -0.00011 -0.00047 3.26394 R15 2.10009 0.00007 -0.00009 0.00009 0.00000 2.10009 R16 2.08544 0.00006 -0.00038 0.00040 0.00003 2.08547 R17 3.45253 -0.00085 -0.00075 -0.00093 -0.00167 3.45086 R18 2.10594 0.00002 0.00019 -0.00002 0.00017 2.10611 R19 2.09885 0.00000 -0.00033 0.00023 -0.00010 2.09875 R20 2.76283 -0.00017 -0.00066 0.00034 -0.00032 2.76250 A1 2.10481 -0.00003 -0.00016 -0.00011 -0.00027 2.10454 A2 2.08828 0.00002 0.00012 0.00005 0.00017 2.08844 A3 2.09008 0.00001 0.00004 0.00006 0.00010 2.09018 A4 2.08560 0.00001 0.00031 -0.00005 0.00025 2.08585 A5 2.08209 -0.00001 -0.00022 0.00052 0.00031 2.08239 A6 2.11548 0.00000 -0.00008 -0.00047 -0.00055 2.11493 A7 2.08372 0.00001 -0.00006 -0.00002 -0.00007 2.08365 A8 2.15906 -0.00008 -0.00034 0.00002 -0.00034 2.15872 A9 2.04040 0.00007 0.00041 -0.00001 0.00041 2.04081 A10 2.10743 -0.00002 -0.00011 0.00004 -0.00006 2.10737 A11 2.09016 -0.00001 -0.00006 -0.00012 -0.00018 2.08998 A12 2.08558 0.00002 0.00017 0.00008 0.00025 2.08583 A13 2.09142 0.00001 -0.00002 0.00013 0.00010 2.09152 A14 2.09615 0.00000 -0.00001 0.00007 0.00006 2.09621 A15 2.09562 -0.00001 0.00004 -0.00020 -0.00016 2.09546 A16 2.09337 0.00002 0.00005 0.00000 0.00005 2.09343 A17 2.09518 0.00000 -0.00007 0.00017 0.00010 2.09528 A18 2.09463 -0.00002 0.00002 -0.00017 -0.00015 2.09448 A19 1.98467 0.00001 0.00434 0.00102 0.00532 1.98999 A20 1.93179 -0.00011 0.00012 -0.00006 0.00007 1.93186 A21 1.98097 -0.00003 -0.00098 0.00031 -0.00067 1.98031 A22 1.87167 0.00011 -0.00188 0.00066 -0.00122 1.87045 A23 1.83216 0.00000 0.00080 -0.00054 0.00026 1.83243 A24 1.92403 0.00006 0.00100 0.00014 0.00114 1.92516 A25 1.92380 -0.00003 0.00106 -0.00054 0.00053 1.92433 A26 2.03200 0.00001 0.00114 0.00092 0.00201 2.03401 A27 1.93283 0.00001 -0.00095 -0.00029 -0.00123 1.93161 A28 1.93362 -0.00005 0.00074 -0.00008 0.00067 1.93429 A29 1.78339 -0.00002 0.00058 0.00000 0.00059 1.78398 A30 1.87530 0.00003 -0.00190 -0.00068 -0.00256 1.87274 A31 1.89778 0.00003 0.00032 0.00010 0.00042 1.89820 A32 1.64567 0.00006 0.00123 0.00094 0.00214 1.64781 A33 1.82314 0.00001 -0.00229 0.00002 -0.00226 1.82087 A34 1.88185 0.00000 0.00089 -0.00015 0.00074 1.88260 D1 -0.00553 0.00002 0.00069 -0.00005 0.00064 -0.00489 D2 3.12898 0.00003 0.00216 0.00031 0.00247 3.13145 D3 -3.13948 0.00000 0.00073 -0.00025 0.00048 -3.13900 D4 -0.00497 0.00001 0.00220 0.00011 0.00230 -0.00266 D5 0.00262 0.00000 0.00045 0.00002 0.00047 0.00309 D6 -3.13752 0.00000 0.00028 0.00003 0.00030 -3.13722 D7 3.13656 0.00002 0.00041 0.00023 0.00064 3.13720 D8 -0.00358 0.00001 0.00024 0.00023 0.00047 -0.00310 D9 0.00484 -0.00003 -0.00151 0.00007 -0.00144 0.00340 D10 -3.13572 -0.00003 -0.00383 -0.00006 -0.00388 -3.13961 D11 -3.12953 -0.00004 -0.00300 -0.00030 -0.00331 -3.13284 D12 0.01309 -0.00004 -0.00532 -0.00043 -0.00575 0.00734 D13 -1.69148 0.00003 -0.00573 -0.00016 -0.00588 -1.69736 D14 0.36336 -0.00006 -0.00524 -0.00069 -0.00593 0.35742 D15 2.49234 -0.00005 -0.00585 -0.00070 -0.00655 2.48579 D16 1.44291 0.00004 -0.00424 0.00021 -0.00402 1.43889 D17 -2.78544 -0.00005 -0.00375 -0.00032 -0.00407 -2.78951 D18 -0.65646 -0.00004 -0.00436 -0.00033 -0.00469 -0.66115 D19 -0.00133 0.00002 0.00122 -0.00007 0.00116 -0.00017 D20 3.13706 0.00002 0.00116 0.00014 0.00130 3.13836 D21 3.13931 0.00002 0.00338 0.00005 0.00343 -3.14045 D22 -0.00549 0.00002 0.00332 0.00026 0.00357 -0.00191 D23 0.01945 -0.00003 0.01849 0.00269 0.02117 0.04062 D24 -2.00712 -0.00002 0.01768 0.00230 0.01998 -1.98715 D25 2.16875 -0.00003 0.01741 0.00242 0.01982 2.18857 D26 -3.12114 -0.00003 0.01623 0.00257 0.01879 -3.10235 D27 1.13547 -0.00002 0.01542 0.00217 0.01759 1.15306 D28 -0.97184 -0.00003 0.01515 0.00229 0.01743 -0.95441 D29 -0.00160 0.00000 -0.00009 0.00004 -0.00004 -0.00164 D30 3.13871 -0.00001 -0.00004 0.00009 0.00006 3.13876 D31 -3.14000 0.00000 -0.00002 -0.00016 -0.00018 -3.14018 D32 0.00031 0.00000 0.00003 -0.00011 -0.00008 0.00022 D33 0.00096 -0.00001 -0.00075 -0.00002 -0.00077 0.00019 D34 3.14110 0.00000 -0.00058 -0.00002 -0.00061 3.14049 D35 -3.13934 -0.00001 -0.00080 -0.00007 -0.00087 -3.14022 D36 0.00079 0.00000 -0.00064 -0.00007 -0.00071 0.00009 D37 0.67262 -0.00013 -0.01902 -0.00413 -0.02317 0.64945 D38 2.78079 -0.00012 -0.01917 -0.00399 -0.02318 2.75761 D39 -1.50666 -0.00009 -0.01927 -0.00414 -0.02342 -1.53008 D40 -1.16477 0.00005 0.00874 0.00333 0.01208 -1.15269 D41 -3.07855 0.00004 0.00783 0.00321 0.01105 -3.06750 D42 1.10911 -0.00005 0.00235 -0.00073 0.00162 1.11074 D43 2.97112 -0.00002 0.00051 -0.00040 0.00011 2.97123 D44 -0.99519 -0.00002 0.00276 -0.00114 0.00162 -0.99356 D45 0.86682 0.00001 0.00092 -0.00081 0.00011 0.86693 D46 -3.00975 -0.00004 0.00059 -0.00025 0.00033 -3.00942 D47 -1.14774 -0.00001 -0.00125 0.00008 -0.00118 -1.14892 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.029938 0.001800 NO RMS Displacement 0.007505 0.001200 NO Predicted change in Energy=-2.821100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460486 -1.381968 0.302219 2 6 0 -0.338428 -0.553868 0.490595 3 6 0 -0.460202 0.833292 0.293208 4 6 0 -1.703264 1.369634 -0.085306 5 6 0 -2.810880 0.542727 -0.266066 6 6 0 -2.688243 -0.838347 -0.071482 7 1 0 -1.369508 -2.456284 0.456781 8 1 0 -1.805060 2.444287 -0.236930 9 1 0 -3.769273 0.969504 -0.556721 10 1 0 -3.552130 -1.486889 -0.210963 11 8 0 1.944851 1.248662 0.800983 12 6 0 0.953620 -1.161860 0.901650 13 1 0 1.093598 -1.080567 2.001119 14 1 0 1.019823 -2.241849 0.684549 15 6 0 0.678667 1.805495 0.466041 16 1 0 0.486319 2.487991 1.325883 17 1 0 0.818704 2.416639 -0.450663 18 8 0 3.557772 -0.681133 0.590385 19 16 0 2.277213 -0.258638 0.025865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407213 0.000000 3 C 2.430643 1.406415 0.000000 4 C 2.789342 2.427818 1.405752 0.000000 5 C 2.418877 2.808572 2.433702 1.394010 0.000000 6 C 1.393759 2.432795 2.809189 2.417758 1.400095 7 H 1.089184 2.164130 3.416856 3.878518 3.405015 8 H 3.879387 3.416026 2.164484 1.090061 2.151385 9 H 3.405539 3.897208 3.419193 2.156555 1.088639 10 H 2.156232 3.419151 3.898390 3.404969 2.161441 11 O 4.331893 2.925545 2.492919 3.756179 4.924826 12 C 2.497132 1.485936 2.519866 3.800207 4.294256 13 H 3.082279 2.147042 2.999019 4.263694 4.797933 14 H 2.652829 2.175257 3.435130 4.588103 4.830302 15 C 3.842230 2.569373 1.507339 2.483455 3.782526 16 H 4.451350 3.260493 2.168028 2.834863 4.146068 17 H 4.493435 3.323978 2.167010 2.755001 4.088949 18 O 5.075147 3.899555 4.304174 5.686889 6.541489 19 S 3.912624 2.672959 2.959261 4.302072 5.159079 6 7 8 9 10 6 C 0.000000 7 H 2.153101 0.000000 8 H 3.403391 4.968555 0.000000 9 H 2.161575 4.303729 2.476971 0.000000 10 H 1.089202 2.479808 4.301985 2.490094 0.000000 11 O 5.155808 4.982978 4.070456 5.879838 6.222866 12 C 3.783492 2.696361 4.680916 5.382868 4.652454 13 H 4.319336 3.216281 5.082881 5.864542 5.161510 14 H 4.036230 2.409723 5.548780 5.898218 4.719603 15 C 4.314500 4.728410 2.659158 4.639945 5.403495 16 H 4.805725 5.352129 2.773934 4.894901 5.871169 17 H 4.799728 5.418220 2.632600 4.811962 5.865081 18 O 6.282953 5.238998 6.262002 7.597766 7.200146 19 S 5.000129 4.279475 4.903041 6.197397 5.962040 11 12 13 14 15 11 O 0.000000 12 C 2.608311 0.000000 13 H 2.755044 1.111321 0.000000 14 H 3.612879 1.103581 1.757093 0.000000 15 C 1.423191 3.011735 3.295146 4.067570 0.000000 16 H 1.984634 3.704019 3.682300 4.802845 1.114507 17 H 2.049144 3.827872 4.279866 4.799027 1.110609 18 O 2.523881 2.666382 2.867381 2.980920 3.806315 19 S 1.727201 1.826118 2.445024 2.438856 2.647593 16 17 18 19 16 H 0.000000 17 H 1.808780 0.000000 18 O 4.474162 4.264090 0.000000 19 S 3.527225 3.084061 1.461854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700600 -1.506573 0.111878 2 6 0 -0.594386 -0.643869 0.222699 3 6 0 -0.783611 0.744435 0.101000 4 6 0 -2.076754 1.247085 -0.125412 5 6 0 -3.167870 0.385821 -0.230072 6 6 0 -2.978286 -0.996258 -0.110973 7 1 0 -1.557191 -2.581974 0.208149 8 1 0 -2.230627 2.322281 -0.217654 9 1 0 -4.165211 0.786552 -0.402870 10 1 0 -3.829024 -1.671653 -0.191269 11 8 0 1.645103 1.231884 0.380979 12 6 0 0.753270 -1.217484 0.473286 13 1 0 1.002576 -1.176011 1.555488 14 1 0 0.834062 -2.284254 0.202427 15 6 0 0.332743 1.752304 0.201130 16 1 0 0.206307 2.390923 1.105733 17 1 0 0.356676 2.405552 -0.696727 18 8 0 3.293507 -0.623410 -0.077958 19 16 0 1.947907 -0.228248 -0.490541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3903032 0.6905564 0.5589384 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 339.8539398709 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 -0.000100 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722224365923E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043047 -0.000010125 0.000012695 2 6 -0.000060414 -0.000163089 0.000035506 3 6 0.000011962 0.000053344 -0.000013040 4 6 -0.000011721 0.000037387 -0.000004854 5 6 -0.000018385 0.000024541 -0.000010893 6 6 0.000009759 -0.000027502 0.000008759 7 1 0.000013018 0.000017640 -0.000005115 8 1 0.000001948 0.000005692 0.000002441 9 1 -0.000014741 -0.000000205 -0.000000812 10 1 -0.000010341 -0.000002361 -0.000001746 11 8 -0.000056007 0.000329510 0.000009308 12 6 0.000412606 0.000518151 -0.000445660 13 1 -0.000040927 -0.000045858 0.000060191 14 1 0.000018947 -0.000075394 0.000039632 15 6 0.000079733 -0.000118784 0.000123469 16 1 -0.000022883 0.000005199 0.000015607 17 1 -0.000008871 0.000013532 -0.000049582 18 8 -0.000022078 -0.000064559 -0.000005881 19 16 -0.000324653 -0.000497120 0.000229974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518151 RMS 0.000148365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546350 RMS 0.000067895 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -5.72D-06 DEPred=-2.82D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.4270D+00 1.9980D-01 Trust test= 2.03D+00 RLast= 6.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00395 0.01493 0.01614 0.01706 Eigenvalues --- 0.02053 0.02056 0.02085 0.02125 0.02128 Eigenvalues --- 0.02149 0.04716 0.05998 0.06262 0.07112 Eigenvalues --- 0.07750 0.08942 0.11236 0.12109 0.12745 Eigenvalues --- 0.15503 0.15975 0.15990 0.16001 0.16048 Eigenvalues --- 0.18194 0.21306 0.22001 0.22659 0.23823 Eigenvalues --- 0.24314 0.28180 0.30726 0.31526 0.32602 Eigenvalues --- 0.32861 0.32950 0.34148 0.34858 0.34952 Eigenvalues --- 0.34983 0.35056 0.36921 0.40187 0.41725 Eigenvalues --- 0.44621 0.44972 0.45950 0.46755 0.56329 Eigenvalues --- 0.59385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.88994929D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79164 -0.82947 -0.27636 0.54315 -0.22896 Iteration 1 RMS(Cart)= 0.00419945 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65925 -0.00005 0.00022 -0.00032 -0.00010 2.65915 R2 2.63382 0.00002 -0.00011 0.00008 -0.00003 2.63379 R3 2.05826 -0.00002 -0.00006 -0.00003 -0.00009 2.05816 R4 2.65774 0.00004 -0.00029 0.00020 -0.00009 2.65765 R5 2.80801 -0.00004 0.00035 -0.00055 -0.00019 2.80782 R6 2.65649 0.00003 0.00000 0.00021 0.00021 2.65669 R7 2.84846 0.00000 -0.00004 -0.00002 -0.00005 2.84840 R8 2.63430 0.00003 -0.00019 0.00020 0.00000 2.63430 R9 2.05992 0.00001 -0.00002 0.00005 0.00003 2.05995 R10 2.64580 0.00005 0.00005 0.00023 0.00028 2.64608 R11 2.05723 0.00001 -0.00003 0.00008 0.00005 2.05728 R12 2.05829 0.00001 -0.00001 0.00004 0.00004 2.05833 R13 2.68944 -0.00007 -0.00032 0.00009 -0.00023 2.68921 R14 3.26394 0.00024 -0.00043 0.00058 0.00016 3.26410 R15 2.10009 0.00005 0.00021 0.00001 0.00022 2.10031 R16 2.08547 0.00007 0.00013 0.00018 0.00031 2.08578 R17 3.45086 -0.00055 -0.00211 -0.00032 -0.00243 3.44843 R18 2.10611 0.00002 0.00017 0.00000 0.00017 2.10629 R19 2.09875 0.00005 0.00001 0.00019 0.00020 2.09895 R20 2.76250 0.00000 -0.00023 0.00008 -0.00015 2.76235 A1 2.10454 -0.00001 -0.00027 -0.00001 -0.00028 2.10426 A2 2.08844 -0.00001 0.00017 -0.00016 0.00001 2.08846 A3 2.09018 0.00002 0.00010 0.00017 0.00027 2.09045 A4 2.08585 0.00002 0.00022 0.00014 0.00036 2.08621 A5 2.08239 0.00002 0.00040 0.00018 0.00059 2.08298 A6 2.11493 -0.00004 -0.00062 -0.00032 -0.00094 2.11398 A7 2.08365 0.00000 -0.00003 -0.00003 -0.00007 2.08358 A8 2.15872 -0.00003 -0.00040 0.00007 -0.00034 2.15838 A9 2.04081 0.00003 0.00043 -0.00003 0.00041 2.04122 A10 2.10737 -0.00002 -0.00006 -0.00010 -0.00017 2.10720 A11 2.08998 0.00001 -0.00016 0.00012 -0.00004 2.08994 A12 2.08583 0.00002 0.00022 -0.00001 0.00021 2.08604 A13 2.09152 0.00000 0.00010 -0.00003 0.00007 2.09159 A14 2.09621 0.00001 0.00006 0.00002 0.00008 2.09628 A15 2.09546 0.00000 -0.00016 0.00001 -0.00015 2.09531 A16 2.09343 0.00001 0.00005 0.00004 0.00009 2.09352 A17 2.09528 0.00000 0.00010 -0.00004 0.00006 2.09534 A18 2.09448 -0.00001 -0.00015 0.00000 -0.00015 2.09433 A19 1.98999 -0.00003 0.00247 0.00022 0.00268 1.99267 A20 1.93186 -0.00005 -0.00047 0.00007 -0.00040 1.93146 A21 1.98031 -0.00002 -0.00029 0.00009 -0.00021 1.98010 A22 1.87045 0.00012 -0.00038 0.00027 -0.00012 1.87033 A23 1.83243 -0.00002 -0.00020 -0.00052 -0.00072 1.83170 A24 1.92516 0.00003 0.00102 0.00021 0.00123 1.92639 A25 1.92433 -0.00005 0.00039 -0.00012 0.00028 1.92461 A26 2.03401 0.00001 0.00128 0.00033 0.00160 2.03562 A27 1.93161 0.00001 -0.00066 -0.00013 -0.00078 1.93082 A28 1.93429 -0.00005 -0.00003 -0.00017 -0.00020 1.93409 A29 1.78398 -0.00002 0.00029 0.00028 0.00058 1.78456 A30 1.87274 0.00004 -0.00130 -0.00014 -0.00144 1.87130 A31 1.89820 0.00001 0.00041 -0.00017 0.00024 1.89844 A32 1.64781 0.00003 0.00120 0.00016 0.00133 1.64915 A33 1.82087 0.00004 -0.00066 0.00016 -0.00050 1.82038 A34 1.88260 -0.00004 0.00044 -0.00034 0.00011 1.88270 D1 -0.00489 0.00001 0.00021 -0.00016 0.00005 -0.00483 D2 3.13145 0.00002 0.00091 -0.00040 0.00050 3.13196 D3 -3.13900 0.00000 0.00007 -0.00001 0.00006 -3.13894 D4 -0.00266 0.00001 0.00077 -0.00025 0.00052 -0.00215 D5 0.00309 0.00000 0.00028 0.00001 0.00029 0.00338 D6 -3.13722 0.00000 0.00025 0.00003 0.00028 -3.13694 D7 3.13720 0.00001 0.00042 -0.00014 0.00027 3.13747 D8 -0.00310 0.00001 0.00039 -0.00012 0.00027 -0.00284 D9 0.00340 -0.00001 -0.00064 0.00023 -0.00041 0.00300 D10 -3.13961 -0.00001 -0.00180 0.00009 -0.00170 -3.14130 D11 -3.13284 -0.00002 -0.00135 0.00047 -0.00087 -3.13371 D12 0.00734 -0.00002 -0.00251 0.00034 -0.00216 0.00518 D13 -1.69736 0.00004 -0.00289 -0.00024 -0.00313 -1.70048 D14 0.35742 -0.00004 -0.00367 -0.00080 -0.00446 0.35297 D15 2.48579 -0.00004 -0.00362 -0.00070 -0.00432 2.48147 D16 1.43889 0.00005 -0.00217 -0.00049 -0.00266 1.43623 D17 -2.78951 -0.00003 -0.00295 -0.00105 -0.00399 -2.79350 D18 -0.66115 -0.00003 -0.00291 -0.00095 -0.00385 -0.66500 D19 -0.00017 0.00001 0.00058 -0.00015 0.00043 0.00026 D20 3.13836 0.00000 0.00068 -0.00030 0.00039 3.13874 D21 -3.14045 0.00001 0.00166 -0.00002 0.00164 -3.13881 D22 -0.00191 0.00000 0.00176 -0.00017 0.00159 -0.00032 D23 0.04062 -0.00004 0.01060 0.00101 0.01162 0.05224 D24 -1.98715 -0.00003 0.00986 0.00052 0.01038 -1.97677 D25 2.18857 -0.00002 0.00981 0.00093 0.01073 2.19930 D26 -3.10235 -0.00004 0.00947 0.00088 0.01036 -3.09200 D27 1.15306 -0.00003 0.00873 0.00039 0.00912 1.16218 D28 -0.95441 -0.00002 0.00867 0.00080 0.00947 -0.94493 D29 -0.00164 0.00000 -0.00009 0.00000 -0.00009 -0.00173 D30 3.13876 -0.00001 -0.00005 -0.00005 -0.00010 3.13867 D31 -3.14018 0.00001 -0.00019 0.00014 -0.00005 -3.14023 D32 0.00022 0.00000 -0.00015 0.00010 -0.00005 0.00017 D33 0.00019 0.00000 -0.00034 0.00007 -0.00027 -0.00008 D34 3.14049 0.00000 -0.00031 0.00005 -0.00026 3.14023 D35 -3.14022 0.00000 -0.00038 0.00012 -0.00026 -3.14048 D36 0.00009 0.00000 -0.00035 0.00010 -0.00025 -0.00017 D37 0.64945 -0.00007 -0.01212 -0.00183 -0.01395 0.63550 D38 2.75761 -0.00006 -0.01203 -0.00160 -0.01363 2.74398 D39 -1.53008 -0.00004 -0.01194 -0.00172 -0.01366 -1.54373 D40 -1.15269 0.00005 0.00639 0.00138 0.00777 -1.14492 D41 -3.06750 0.00008 0.00569 0.00166 0.00735 -3.06016 D42 1.11074 -0.00001 0.00122 0.00029 0.00151 1.11224 D43 2.97123 0.00004 0.00102 0.00046 0.00148 2.97271 D44 -0.99356 -0.00003 0.00143 -0.00007 0.00136 -0.99221 D45 0.86693 0.00001 0.00124 0.00009 0.00133 0.86826 D46 -3.00942 0.00001 0.00085 0.00050 0.00135 -3.00807 D47 -1.14892 0.00005 0.00065 0.00067 0.00132 -1.14760 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.016368 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-1.179186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460380 -1.382107 0.302837 2 6 0 -0.338682 -0.553663 0.491442 3 6 0 -0.460120 0.833344 0.293115 4 6 0 -1.702832 1.369512 -0.087194 5 6 0 -2.810239 0.542375 -0.268197 6 6 0 -2.687793 -0.838667 -0.072197 7 1 0 -1.369315 -2.456239 0.458269 8 1 0 -1.804313 2.444054 -0.239920 9 1 0 -3.768444 0.968760 -0.560143 10 1 0 -3.551725 -1.487180 -0.211687 11 8 0 1.947770 1.249302 0.792321 12 6 0 0.953624 -1.160329 0.903271 13 1 0 1.094200 -1.075297 2.002497 14 1 0 1.018894 -2.241438 0.690672 15 6 0 0.678510 1.805343 0.468400 16 1 0 0.488355 2.480870 1.334329 17 1 0 0.813706 2.423648 -0.444348 18 8 0 3.556630 -0.683653 0.585307 19 16 0 2.275250 -0.261808 0.022373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407159 0.000000 3 C 2.430810 1.406368 0.000000 4 C 2.789679 2.427824 1.405861 0.000000 5 C 2.419055 2.808371 2.433679 1.394011 0.000000 6 C 1.393743 2.432538 2.809199 2.417938 1.400245 7 H 1.089134 2.164047 3.416909 3.878806 3.405246 8 H 3.879740 3.416032 2.164571 1.090076 2.151528 9 H 3.405653 3.897034 3.419269 2.156626 1.088666 10 H 2.156270 3.418990 3.898420 3.405083 2.161501 11 O 4.333520 2.927298 2.494026 3.756980 4.925759 12 C 2.497423 1.485833 2.519066 3.799720 4.293973 13 H 3.083643 2.146750 2.996799 4.262310 4.797661 14 H 2.652483 2.175152 3.435087 4.588227 4.830249 15 C 3.842148 2.569070 1.507311 2.483833 3.782729 16 H 4.447936 3.256201 2.167504 2.838511 4.148081 17 H 4.495945 3.326873 2.166922 2.751677 4.086954 18 O 5.073265 3.898610 4.303596 5.685920 6.539773 19 S 3.910072 2.671674 2.958870 4.300971 5.156873 6 7 8 9 10 6 C 0.000000 7 H 2.153211 0.000000 8 H 3.403664 4.968860 0.000000 9 H 2.161641 4.303905 2.477267 0.000000 10 H 1.089222 2.480087 4.302191 2.489986 0.000000 11 O 5.157078 4.984544 4.070759 5.880729 6.224212 12 C 3.783507 2.696935 4.680244 5.382614 4.652756 13 H 4.320164 3.218780 5.080910 5.864350 5.163030 14 H 4.035996 2.409086 5.548904 5.898179 4.719504 15 C 4.314514 4.728084 2.659714 4.640386 5.403528 16 H 4.804743 5.347286 2.781356 4.898555 5.870079 17 H 4.800176 5.421586 2.626067 4.808972 5.865637 18 O 6.280857 5.236710 6.261250 7.596001 7.197886 19 S 4.997350 4.276493 4.902379 6.195149 5.959023 11 12 13 14 15 11 O 0.000000 12 C 2.609014 0.000000 13 H 2.756242 1.111436 0.000000 14 H 3.613642 1.103747 1.756827 0.000000 15 C 1.423070 3.009985 3.290037 4.067149 0.000000 16 H 1.985051 3.696027 3.668763 4.795411 1.114599 17 H 2.048058 3.831519 4.278825 4.805559 1.110715 18 O 2.523410 2.665325 2.867991 2.979581 3.806880 19 S 1.727286 1.824833 2.444900 2.438030 2.649836 16 17 18 19 16 H 0.000000 17 H 1.809094 0.000000 18 O 4.470968 4.270730 0.000000 19 S 3.526544 3.092833 1.461773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699739 -1.506725 0.112793 2 6 0 -0.594214 -0.643371 0.224738 3 6 0 -0.783575 0.744801 0.102293 4 6 0 -2.076580 1.247002 -0.126565 5 6 0 -3.167166 0.385199 -0.232333 6 6 0 -2.977249 -0.996881 -0.112034 7 1 0 -1.555868 -2.581952 0.209749 8 1 0 -2.230543 2.322118 -0.219766 9 1 0 -4.164470 0.785319 -0.406926 10 1 0 -3.827770 -1.672504 -0.192986 11 8 0 1.646745 1.234020 0.375009 12 6 0 0.753774 -1.215308 0.476762 13 1 0 1.002884 -1.170251 1.558983 14 1 0 0.834638 -2.283328 0.210208 15 6 0 0.332416 1.752692 0.205760 16 1 0 0.208299 2.383928 1.115962 17 1 0 0.351993 2.412963 -0.687183 18 8 0 3.292451 -0.624092 -0.079605 19 16 0 1.946329 -0.230011 -0.491235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3885891 0.6908678 0.5591477 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 339.8616120811 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 -0.000061 -0.000009 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722245721122E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003426 0.000029482 -0.000004336 2 6 -0.000060972 -0.000103440 0.000005251 3 6 -0.000018504 0.000067349 -0.000006758 4 6 0.000048705 -0.000013890 0.000020870 5 6 0.000011868 -0.000054463 0.000005495 6 6 -0.000014801 0.000059068 -0.000006623 7 1 0.000000167 -0.000002178 -0.000005757 8 1 -0.000005554 -0.000010780 0.000005501 9 1 0.000003335 -0.000001804 0.000003511 10 1 0.000001994 0.000001865 -0.000004573 11 8 -0.000027268 0.000181956 0.000028226 12 6 0.000087374 0.000205710 -0.000160442 13 1 0.000008842 -0.000035468 0.000037385 14 1 0.000032353 -0.000053157 0.000040690 15 6 -0.000034208 -0.000053305 0.000053676 16 1 0.000001874 0.000002255 -0.000017950 17 1 0.000006225 0.000011394 -0.000022835 18 8 0.000062939 -0.000076139 0.000031080 19 16 -0.000107793 -0.000154455 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205710 RMS 0.000059700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153279 RMS 0.000029551 Search for a local minimum. Step number 18 out of a maximum of 111 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 11 12 13 14 15 16 17 18 DE= -2.14D-06 DEPred=-1.18D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.4270D+00 1.1454D-01 Trust test= 1.81D+00 RLast= 3.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00414 0.01494 0.01593 0.01699 Eigenvalues --- 0.02052 0.02063 0.02085 0.02126 0.02128 Eigenvalues --- 0.02149 0.04677 0.05921 0.06575 0.06738 Eigenvalues --- 0.07137 0.09233 0.11224 0.12001 0.12726 Eigenvalues --- 0.15626 0.15913 0.15985 0.16001 0.16060 Eigenvalues --- 0.17811 0.19945 0.21998 0.22665 0.23123 Eigenvalues --- 0.23990 0.25318 0.28317 0.31405 0.32316 Eigenvalues --- 0.32619 0.33002 0.33231 0.34861 0.34947 Eigenvalues --- 0.34971 0.35059 0.36128 0.39655 0.41781 Eigenvalues --- 0.44434 0.45082 0.46050 0.46670 0.56549 Eigenvalues --- 0.60030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.94347196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50331 -0.50417 -0.31646 0.44696 -0.12964 Iteration 1 RMS(Cart)= 0.00077648 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65915 -0.00002 -0.00015 0.00008 -0.00007 2.65908 R2 2.63379 0.00000 -0.00003 0.00005 0.00002 2.63381 R3 2.05816 0.00000 -0.00006 0.00005 -0.00001 2.05815 R4 2.65765 0.00004 0.00010 -0.00004 0.00006 2.65771 R5 2.80782 0.00003 -0.00015 0.00011 -0.00005 2.80777 R6 2.65669 -0.00006 0.00001 -0.00015 -0.00014 2.65655 R7 2.84840 -0.00002 0.00001 -0.00008 -0.00007 2.84834 R8 2.63430 -0.00001 -0.00001 0.00000 0.00000 2.63430 R9 2.05995 -0.00001 -0.00001 -0.00003 -0.00004 2.05991 R10 2.64608 -0.00006 0.00005 -0.00018 -0.00014 2.64594 R11 2.05728 0.00000 0.00002 -0.00002 -0.00001 2.05728 R12 2.05833 0.00000 0.00001 -0.00001 0.00000 2.05834 R13 2.68921 -0.00001 -0.00006 -0.00004 -0.00010 2.68912 R14 3.26410 0.00015 -0.00010 0.00043 0.00034 3.26444 R15 2.10031 0.00004 0.00013 0.00009 0.00021 2.10052 R16 2.08578 0.00005 0.00024 0.00004 0.00028 2.08606 R17 3.44843 -0.00013 -0.00087 -0.00008 -0.00096 3.44748 R18 2.10629 -0.00001 0.00005 -0.00007 -0.00002 2.10627 R19 2.09895 0.00003 0.00021 -0.00005 0.00016 2.09910 R20 2.76235 0.00009 0.00007 0.00005 0.00012 2.76247 A1 2.10426 0.00000 -0.00010 0.00003 -0.00007 2.10419 A2 2.08846 0.00000 -0.00005 0.00007 0.00002 2.08848 A3 2.09045 0.00000 0.00014 -0.00010 0.00005 2.09050 A4 2.08621 -0.00001 0.00010 -0.00003 0.00007 2.08628 A5 2.08298 0.00005 0.00030 0.00018 0.00047 2.08345 A6 2.11398 -0.00004 -0.00040 -0.00015 -0.00054 2.11344 A7 2.08358 -0.00001 -0.00001 -0.00004 -0.00005 2.08353 A8 2.15838 0.00002 -0.00006 0.00009 0.00004 2.15842 A9 2.04122 -0.00001 0.00007 -0.00005 0.00001 2.04123 A10 2.10720 0.00001 -0.00009 0.00008 0.00000 2.10720 A11 2.08994 0.00000 0.00003 -0.00001 0.00002 2.08996 A12 2.08604 -0.00001 0.00005 -0.00007 -0.00002 2.08602 A13 2.09159 0.00001 0.00004 0.00002 0.00005 2.09165 A14 2.09628 0.00000 0.00003 -0.00002 0.00000 2.09629 A15 2.09531 -0.00001 -0.00006 0.00001 -0.00006 2.09525 A16 2.09352 0.00000 0.00006 -0.00006 0.00000 2.09352 A17 2.09534 0.00000 0.00001 0.00003 0.00004 2.09537 A18 2.09433 0.00000 -0.00007 0.00003 -0.00004 2.09429 A19 1.99267 -0.00001 0.00045 0.00000 0.00046 1.99313 A20 1.93146 0.00000 -0.00025 0.00010 -0.00016 1.93130 A21 1.98010 0.00001 0.00013 0.00011 0.00024 1.98034 A22 1.87033 0.00005 0.00057 -0.00005 0.00052 1.87085 A23 1.83170 -0.00003 -0.00056 -0.00027 -0.00083 1.83088 A24 1.92639 0.00000 0.00027 0.00002 0.00029 1.92669 A25 1.92461 -0.00003 -0.00018 0.00009 -0.00008 1.92453 A26 2.03562 0.00001 0.00059 0.00002 0.00063 2.03625 A27 1.93082 0.00001 -0.00019 0.00014 -0.00006 1.93077 A28 1.93409 -0.00001 -0.00033 0.00009 -0.00025 1.93385 A29 1.78456 -0.00001 0.00014 -0.00001 0.00012 1.78468 A30 1.87130 0.00001 -0.00023 -0.00019 -0.00043 1.87087 A31 1.89844 0.00000 0.00004 -0.00008 -0.00003 1.89840 A32 1.64915 0.00000 0.00057 -0.00014 0.00044 1.64959 A33 1.82038 0.00004 0.00044 0.00003 0.00047 1.82085 A34 1.88270 -0.00004 -0.00029 -0.00009 -0.00039 1.88231 D1 -0.00483 0.00000 -0.00016 -0.00008 -0.00025 -0.00508 D2 3.13196 0.00001 -0.00029 -0.00008 -0.00037 3.13159 D3 -3.13894 0.00000 -0.00019 -0.00015 -0.00034 -3.13928 D4 -0.00215 0.00000 -0.00032 -0.00015 -0.00047 -0.00261 D5 0.00338 0.00000 0.00002 -0.00007 -0.00004 0.00333 D6 -3.13694 0.00000 0.00003 -0.00009 -0.00006 -3.13700 D7 3.13747 0.00000 0.00005 -0.00001 0.00005 3.13752 D8 -0.00284 0.00000 0.00006 -0.00003 0.00003 -0.00281 D9 0.00300 0.00000 0.00021 0.00018 0.00039 0.00339 D10 -3.14130 0.00000 0.00020 0.00026 0.00046 -3.14085 D11 -3.13371 -0.00001 0.00034 0.00018 0.00052 -3.13319 D12 0.00518 -0.00001 0.00032 0.00026 0.00058 0.00576 D13 -1.70048 0.00001 0.00009 -0.00047 -0.00038 -1.70087 D14 0.35297 -0.00002 -0.00071 -0.00067 -0.00139 0.35158 D15 2.48147 -0.00002 -0.00045 -0.00052 -0.00097 2.48050 D16 1.43623 0.00002 -0.00003 -0.00048 -0.00051 1.43572 D17 -2.79350 -0.00002 -0.00084 -0.00068 -0.00152 -2.79502 D18 -0.66500 -0.00001 -0.00058 -0.00052 -0.00110 -0.66610 D19 0.00026 0.00000 -0.00012 -0.00014 -0.00026 0.00000 D20 3.13874 0.00000 -0.00009 -0.00013 -0.00022 3.13853 D21 -3.13881 0.00000 -0.00011 -0.00021 -0.00032 -3.13913 D22 -0.00032 0.00000 -0.00008 -0.00020 -0.00028 -0.00060 D23 0.05224 -0.00002 0.00112 0.00010 0.00122 0.05346 D24 -1.97677 -0.00002 0.00068 -0.00001 0.00068 -1.97609 D25 2.19930 -0.00001 0.00098 -0.00006 0.00092 2.20022 D26 -3.09200 -0.00002 0.00110 0.00018 0.00128 -3.09072 D27 1.16218 -0.00002 0.00067 0.00007 0.00074 1.16292 D28 -0.94493 -0.00001 0.00096 0.00001 0.00098 -0.94395 D29 -0.00173 0.00000 -0.00002 -0.00001 -0.00003 -0.00177 D30 3.13867 0.00000 -0.00001 0.00003 0.00002 3.13868 D31 -3.14023 0.00000 -0.00005 -0.00002 -0.00007 -3.14030 D32 0.00017 0.00000 -0.00005 0.00002 -0.00002 0.00015 D33 -0.00008 0.00000 0.00007 0.00012 0.00018 0.00010 D34 3.14023 0.00000 0.00006 0.00014 0.00020 3.14043 D35 -3.14048 0.00000 0.00006 0.00007 0.00013 -3.14035 D36 -0.00017 0.00000 0.00005 0.00010 0.00015 -0.00002 D37 0.63550 -0.00002 -0.00239 -0.00025 -0.00263 0.63287 D38 2.74398 -0.00001 -0.00220 -0.00007 -0.00226 2.74172 D39 -1.54373 -0.00002 -0.00218 -0.00023 -0.00241 -1.54614 D40 -1.14492 0.00003 0.00215 0.00006 0.00221 -1.14271 D41 -3.06016 0.00006 0.00221 0.00020 0.00240 -3.05775 D42 1.11224 -0.00001 -0.00028 0.00030 0.00002 1.11227 D43 2.97271 0.00003 0.00034 0.00027 0.00061 2.97332 D44 -0.99221 -0.00004 -0.00048 0.00020 -0.00028 -0.99249 D45 0.86826 0.00000 0.00014 0.00017 0.00031 0.86857 D46 -3.00807 0.00002 0.00014 0.00046 0.00061 -3.00746 D47 -1.14760 0.00005 0.00076 0.00043 0.00119 -1.14641 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-2.348962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460341 -1.382225 0.302364 2 6 0 -0.338773 -0.553747 0.491329 3 6 0 -0.460179 0.833324 0.293193 4 6 0 -1.702892 1.369504 -0.086828 5 6 0 -2.810249 0.542345 -0.268037 6 6 0 -2.687754 -0.838697 -0.072581 7 1 0 -1.369175 -2.456406 0.457348 8 1 0 -1.804475 2.444064 -0.239221 9 1 0 -3.768501 0.968752 -0.559787 10 1 0 -3.551658 -1.487171 -0.212438 11 8 0 1.948450 1.249882 0.790387 12 6 0 0.953723 -1.159708 0.903505 13 1 0 1.094036 -1.074079 2.002831 14 1 0 1.019311 -2.241231 0.692346 15 6 0 0.678483 1.805258 0.468322 16 1 0 0.488810 2.480201 1.334800 17 1 0 0.812676 2.424224 -0.444227 18 8 0 3.556321 -0.684979 0.585610 19 16 0 2.275281 -0.262485 0.022231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407124 0.000000 3 C 2.430858 1.406401 0.000000 4 C 2.789680 2.427752 1.405788 0.000000 5 C 2.419004 2.808246 2.433614 1.394011 0.000000 6 C 1.393755 2.432469 2.809188 2.417913 1.400173 7 H 1.089126 2.164023 3.416950 3.878798 3.405200 8 H 3.879721 3.415970 2.164504 1.090056 2.151498 9 H 3.405584 3.896907 3.419198 2.156625 1.088664 10 H 2.156303 3.418947 3.898411 3.405041 2.161415 11 O 4.334282 2.928122 2.494436 3.757142 4.926061 12 C 2.497716 1.485807 2.518685 3.799378 4.293830 13 H 3.084053 2.146701 2.996103 4.261523 4.797198 14 H 2.653045 2.175408 3.435273 4.588562 4.830751 15 C 3.842156 2.569094 1.507274 2.483751 3.782647 16 H 4.447859 3.255945 2.167424 2.838703 4.148272 17 H 4.495894 3.327072 2.166774 2.751046 4.086330 18 O 5.072797 3.898444 4.303838 5.686158 6.539743 19 S 3.909880 2.671734 2.959216 4.301295 5.156997 6 7 8 9 10 6 C 0.000000 7 H 2.153244 0.000000 8 H 3.403596 4.968833 0.000000 9 H 2.161539 4.303840 2.477238 0.000000 10 H 1.089224 2.480174 4.302090 2.489825 0.000000 11 O 5.157641 4.985390 4.070701 5.880947 6.224813 12 C 3.783668 2.697468 4.679812 5.382468 4.653065 13 H 4.320264 3.219744 5.079910 5.863825 5.163384 14 H 4.036650 2.409645 5.549195 5.898726 4.720275 15 C 4.314467 4.728087 2.659656 4.640304 5.403482 16 H 4.804827 5.347160 2.781727 4.898841 5.870211 17 H 4.799769 5.421611 2.625242 4.808215 5.865164 18 O 6.280551 5.235925 6.261740 7.596037 7.197483 19 S 4.997272 4.276058 4.902874 6.195320 5.958871 11 12 13 14 15 11 O 0.000000 12 C 2.609291 0.000000 13 H 2.756961 1.111548 0.000000 14 H 3.613970 1.103894 1.756474 0.000000 15 C 1.423019 3.009346 3.289070 4.066992 0.000000 16 H 1.985100 3.694739 3.666807 4.794382 1.114589 17 H 2.047764 3.831559 4.278479 4.806346 1.110798 18 O 2.524058 2.664571 2.867535 2.978209 3.807491 19 S 1.727465 1.824327 2.444750 2.437611 2.650344 16 17 18 19 16 H 0.000000 17 H 1.809133 0.000000 18 O 4.470936 4.272622 0.000000 19 S 3.526563 3.094383 1.461835 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699546 -1.506918 0.112445 2 6 0 -0.594247 -0.643384 0.224792 3 6 0 -0.783756 0.744815 0.102513 4 6 0 -2.076799 1.246823 -0.126112 5 6 0 -3.167225 0.384848 -0.232120 6 6 0 -2.977118 -0.997179 -0.112342 7 1 0 -1.555465 -2.582148 0.208962 8 1 0 -2.230985 2.321915 -0.218988 9 1 0 -4.164609 0.784831 -0.406553 10 1 0 -3.827548 -1.672872 -0.193682 11 8 0 1.646989 1.235103 0.373265 12 6 0 0.754016 -1.214425 0.477230 13 1 0 1.002809 -1.168737 1.559613 14 1 0 0.835523 -2.282896 0.212073 15 6 0 0.332100 1.752813 0.205848 16 1 0 0.208414 2.383455 1.116508 17 1 0 0.350614 2.413688 -0.686774 18 8 0 3.292296 -0.624806 -0.079029 19 16 0 1.946401 -0.230248 -0.491161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883183 0.6908753 0.5591155 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 339.8591523985 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000005 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250009416E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042034 0.000017559 0.000002952 2 6 -0.000020116 -0.000065853 0.000000527 3 6 0.000012795 0.000024421 0.000007181 4 6 0.000026504 0.000015173 0.000006577 5 6 -0.000020097 -0.000022151 -0.000005838 6 6 -0.000020997 0.000013715 -0.000004082 7 1 -0.000001560 -0.000003345 -0.000000602 8 1 -0.000008561 0.000003715 0.000001421 9 1 -0.000000456 0.000006900 0.000001551 10 1 0.000004182 -0.000005504 -0.000001046 11 8 0.000002210 0.000060032 0.000029231 12 6 -0.000030026 0.000018095 -0.000024591 13 1 0.000009323 -0.000010918 0.000010889 14 1 0.000002314 -0.000005849 0.000019076 15 6 -0.000034423 0.000001258 0.000004835 16 1 0.000005229 0.000002477 -0.000010114 17 1 0.000002904 0.000007589 -0.000003955 18 8 0.000029364 -0.000021299 0.000020636 19 16 -0.000000622 -0.000036014 -0.000054650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065853 RMS 0.000020887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069342 RMS 0.000011290 Search for a local minimum. Step number 19 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 DE= -4.29D-07 DEPred=-2.35D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.06D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00415 0.01336 0.01494 0.01639 Eigenvalues --- 0.02050 0.02057 0.02086 0.02125 0.02128 Eigenvalues --- 0.02149 0.04390 0.05527 0.06394 0.06626 Eigenvalues --- 0.07190 0.09186 0.11260 0.11975 0.12726 Eigenvalues --- 0.15250 0.15976 0.16000 0.16027 0.16052 Eigenvalues --- 0.17218 0.20581 0.22000 0.22600 0.23047 Eigenvalues --- 0.24030 0.24791 0.28091 0.31399 0.32198 Eigenvalues --- 0.32554 0.32997 0.33426 0.34867 0.34941 Eigenvalues --- 0.34971 0.35075 0.36135 0.39588 0.41991 Eigenvalues --- 0.44614 0.44936 0.46159 0.46595 0.55418 Eigenvalues --- 0.59221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.39573151D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33367 -0.33341 -0.11602 0.16912 -0.05337 Iteration 1 RMS(Cart)= 0.00045605 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 -0.00003 -0.00004 -0.00006 -0.00011 2.65897 R2 2.63381 0.00002 0.00004 0.00002 0.00006 2.63387 R3 2.05815 0.00000 0.00001 0.00000 0.00001 2.05816 R4 2.65771 0.00004 0.00005 0.00005 0.00010 2.65782 R5 2.80777 -0.00001 -0.00008 0.00000 -0.00007 2.80769 R6 2.65655 0.00000 -0.00005 0.00003 -0.00001 2.65654 R7 2.84834 0.00000 -0.00001 0.00000 -0.00001 2.84833 R8 2.63430 0.00002 0.00004 0.00003 0.00007 2.63437 R9 2.05991 0.00000 -0.00001 0.00002 0.00001 2.05992 R10 2.64594 0.00000 -0.00005 0.00002 -0.00003 2.64592 R11 2.05728 0.00000 0.00000 0.00000 0.00001 2.05728 R12 2.05834 0.00000 0.00001 0.00000 0.00000 2.05834 R13 2.68912 0.00002 0.00000 0.00003 0.00003 2.68915 R14 3.26444 0.00007 0.00017 0.00010 0.00027 3.26471 R15 2.10052 0.00001 0.00004 0.00003 0.00007 2.10059 R16 2.08606 0.00000 0.00006 -0.00001 0.00005 2.08611 R17 3.44748 0.00002 -0.00005 0.00001 -0.00005 3.44743 R18 2.10627 -0.00001 -0.00002 -0.00001 -0.00003 2.10623 R19 2.09910 0.00001 0.00005 0.00000 0.00005 2.09916 R20 2.76247 0.00004 0.00006 0.00002 0.00008 2.76255 A1 2.10419 0.00001 0.00000 0.00002 0.00002 2.10421 A2 2.08848 0.00000 -0.00001 0.00001 0.00000 2.08848 A3 2.09050 -0.00001 0.00001 -0.00003 -0.00003 2.09047 A4 2.08628 0.00000 0.00001 0.00000 0.00001 2.08629 A5 2.08345 0.00000 0.00015 -0.00008 0.00007 2.08352 A6 2.11344 0.00000 -0.00016 0.00008 -0.00008 2.11336 A7 2.08353 0.00000 -0.00002 -0.00001 -0.00002 2.08350 A8 2.15842 0.00001 0.00005 0.00003 0.00008 2.15850 A9 2.04123 -0.00001 -0.00003 -0.00002 -0.00005 2.04118 A10 2.10720 0.00000 0.00001 0.00000 0.00001 2.10720 A11 2.08996 0.00001 0.00002 0.00004 0.00007 2.09003 A12 2.08602 -0.00001 -0.00003 -0.00004 -0.00007 2.08595 A13 2.09165 0.00000 0.00001 -0.00001 -0.00001 2.09164 A14 2.09629 -0.00001 -0.00001 -0.00004 -0.00005 2.09624 A15 2.09525 0.00001 0.00000 0.00005 0.00005 2.09530 A16 2.09352 0.00000 -0.00001 0.00000 -0.00001 2.09352 A17 2.09537 -0.00001 0.00000 -0.00005 -0.00005 2.09532 A18 2.09429 0.00001 0.00001 0.00005 0.00005 2.09434 A19 1.99313 0.00000 -0.00017 0.00007 -0.00009 1.99304 A20 1.93130 0.00000 0.00002 -0.00001 0.00002 1.93132 A21 1.98034 0.00000 0.00015 -0.00006 0.00009 1.98043 A22 1.87085 0.00001 0.00011 0.00012 0.00022 1.87108 A23 1.83088 -0.00001 -0.00024 -0.00007 -0.00031 1.83057 A24 1.92669 0.00000 -0.00001 -0.00004 -0.00006 1.92663 A25 1.92453 0.00000 -0.00004 0.00005 0.00002 1.92454 A26 2.03625 -0.00001 0.00007 -0.00003 0.00004 2.03629 A27 1.93077 0.00001 0.00006 0.00003 0.00010 1.93086 A28 1.93385 0.00000 -0.00008 0.00004 -0.00004 1.93380 A29 1.78468 0.00000 0.00002 -0.00005 -0.00004 1.78465 A30 1.87087 0.00000 -0.00002 0.00004 0.00003 1.87090 A31 1.89840 -0.00001 -0.00005 -0.00004 -0.00009 1.89831 A32 1.64959 0.00000 -0.00007 0.00009 0.00002 1.64960 A33 1.82085 0.00001 0.00024 -0.00008 0.00017 1.82101 A34 1.88231 -0.00001 -0.00016 -0.00004 -0.00020 1.88212 D1 -0.00508 0.00000 -0.00012 -0.00005 -0.00017 -0.00525 D2 3.13159 0.00000 -0.00024 -0.00005 -0.00030 3.13129 D3 -3.13928 0.00000 -0.00012 -0.00002 -0.00014 -3.13942 D4 -0.00261 0.00000 -0.00025 -0.00002 -0.00027 -0.00288 D5 0.00333 0.00000 -0.00004 -0.00001 -0.00005 0.00328 D6 -3.13700 0.00000 -0.00004 -0.00001 -0.00004 -3.13704 D7 3.13752 0.00000 -0.00004 -0.00004 -0.00008 3.13744 D8 -0.00281 0.00000 -0.00004 -0.00004 -0.00007 -0.00288 D9 0.00339 0.00000 0.00021 0.00009 0.00030 0.00369 D10 -3.14085 0.00000 0.00035 0.00017 0.00052 -3.14033 D11 -3.13319 0.00000 0.00034 0.00009 0.00043 -3.13276 D12 0.00576 0.00000 0.00048 0.00017 0.00064 0.00641 D13 -1.70087 0.00000 -0.00010 0.00020 0.00011 -1.70076 D14 0.35158 -0.00001 -0.00028 0.00007 -0.00021 0.35137 D15 2.48050 0.00000 -0.00016 0.00019 0.00003 2.48052 D16 1.43572 0.00000 -0.00023 0.00020 -0.00002 1.43570 D17 -2.79502 -0.00001 -0.00041 0.00007 -0.00034 -2.79536 D18 -0.66610 0.00000 -0.00029 0.00019 -0.00010 -0.66620 D19 0.00000 0.00000 -0.00015 -0.00006 -0.00021 -0.00021 D20 3.13853 0.00000 -0.00016 -0.00006 -0.00022 3.13831 D21 -3.13913 0.00000 -0.00028 -0.00014 -0.00042 -3.13954 D22 -0.00060 0.00000 -0.00029 -0.00014 -0.00043 -0.00103 D23 0.05346 -0.00001 -0.00056 -0.00041 -0.00097 0.05249 D24 -1.97609 0.00000 -0.00068 -0.00035 -0.00102 -1.97711 D25 2.20022 0.00000 -0.00060 -0.00034 -0.00094 2.19928 D26 -3.09072 -0.00001 -0.00043 -0.00033 -0.00076 -3.09147 D27 1.16292 0.00000 -0.00055 -0.00026 -0.00081 1.16211 D28 -0.94395 0.00000 -0.00046 -0.00026 -0.00072 -0.94468 D29 -0.00177 0.00000 -0.00001 0.00000 -0.00001 -0.00177 D30 3.13868 0.00000 0.00000 -0.00002 -0.00002 3.13866 D31 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D32 0.00015 0.00000 0.00001 -0.00002 -0.00001 0.00013 D33 0.00010 0.00000 0.00011 0.00003 0.00014 0.00024 D34 3.14043 0.00000 0.00010 0.00003 0.00013 3.14056 D35 -3.14035 0.00000 0.00010 0.00006 0.00016 -3.14019 D36 -0.00002 0.00000 0.00009 0.00005 0.00015 0.00013 D37 0.63287 0.00000 0.00034 0.00022 0.00057 0.63343 D38 2.74172 0.00000 0.00047 0.00021 0.00068 2.74240 D39 -1.54614 0.00000 0.00041 0.00016 0.00057 -1.54557 D40 -1.14271 0.00000 -0.00008 0.00011 0.00003 -1.14268 D41 -3.05775 0.00002 0.00006 0.00014 0.00020 -3.05755 D42 1.11227 0.00000 0.00017 -0.00035 -0.00018 1.11208 D43 2.97332 0.00000 0.00037 -0.00041 -0.00004 2.97328 D44 -0.99249 -0.00001 0.00008 -0.00039 -0.00031 -0.99280 D45 0.86857 -0.00001 0.00028 -0.00044 -0.00016 0.86840 D46 -3.00746 0.00000 0.00040 -0.00031 0.00009 -3.00737 D47 -1.14641 0.00001 0.00060 -0.00037 0.00023 -1.14617 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-3.621814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3938 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4058 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.394 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0892 -DE/DX = 0.0 ! ! R13 R(11,15) 1.423 -DE/DX = 0.0 ! ! R14 R(11,19) 1.7275 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.1115 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1039 -DE/DX = 0.0 ! ! R17 R(12,19) 1.8243 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1146 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1108 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4618 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.561 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.661 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5351 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.373 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.0912 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3774 -DE/DX = 0.0 ! ! A8 A(2,3,15) 123.6683 -DE/DX = 0.0 ! ! A9 A(4,3,15) 116.9541 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7334 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.7462 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5202 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8425 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.1084 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0491 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.95 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0561 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9939 -DE/DX = 0.0 ! ! A19 A(15,11,19) 114.198 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.6556 -DE/DX = 0.0 ! ! A21 A(2,12,14) 113.465 -DE/DX = 0.0 ! ! A22 A(2,12,19) 107.1921 -DE/DX = 0.0 ! ! A23 A(13,12,14) 104.9014 -DE/DX = 0.0 ! ! A24 A(13,12,19) 110.3911 -DE/DX = 0.0 ! ! A25 A(14,12,19) 110.2672 -DE/DX = 0.0 ! ! A26 A(3,15,11) 116.6683 -DE/DX = 0.0 ! ! A27 A(3,15,16) 110.6248 -DE/DX = 0.0 ! ! A28 A(3,15,17) 110.8012 -DE/DX = 0.0 ! ! A29 A(11,15,16) 102.2549 -DE/DX = 0.0 ! ! A30 A(11,15,17) 107.1931 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7706 -DE/DX = 0.0 ! ! A32 A(11,19,12) 94.5143 -DE/DX = 0.0 ! ! A33 A(11,19,18) 104.3269 -DE/DX = 0.0 ! ! A34 A(12,19,18) 107.8487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2911 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.4267 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8673 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -0.1496 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1909 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7367 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7667 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1609 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1942 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -179.9572 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -179.5186 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 0.3301 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -97.4526 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 20.1439 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 142.122 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 82.2607 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -160.1429 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -38.1648 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.8244 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) -179.8587 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -0.0343 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 3.0629 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -113.2217 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 126.0634 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -177.085 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 66.6304 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -54.0846 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1012 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.8333 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.926 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0085 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0059 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9335 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9286 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.001 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) 36.2606 -DE/DX = 0.0 ! ! D38 D(19,11,15,16) 157.0889 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) -88.5872 -DE/DX = 0.0 ! ! D40 D(15,11,19,12) -65.4723 -DE/DX = 0.0 ! ! D41 D(15,11,19,18) -175.1964 -DE/DX = 0.0 ! ! D42 D(2,12,19,11) 63.7282 -DE/DX = 0.0 ! ! D43 D(2,12,19,18) 170.3587 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -56.8652 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 49.7652 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) -172.3148 -DE/DX = 0.0 ! ! D47 D(14,12,19,18) -65.6843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460341 -1.382225 0.302364 2 6 0 -0.338773 -0.553747 0.491329 3 6 0 -0.460179 0.833324 0.293193 4 6 0 -1.702892 1.369504 -0.086828 5 6 0 -2.810249 0.542345 -0.268037 6 6 0 -2.687754 -0.838697 -0.072581 7 1 0 -1.369175 -2.456406 0.457348 8 1 0 -1.804475 2.444064 -0.239221 9 1 0 -3.768501 0.968752 -0.559787 10 1 0 -3.551658 -1.487171 -0.212438 11 8 0 1.948450 1.249882 0.790387 12 6 0 0.953723 -1.159708 0.903505 13 1 0 1.094036 -1.074079 2.002831 14 1 0 1.019311 -2.241231 0.692346 15 6 0 0.678483 1.805258 0.468322 16 1 0 0.488810 2.480201 1.334800 17 1 0 0.812676 2.424224 -0.444227 18 8 0 3.556321 -0.684979 0.585610 19 16 0 2.275281 -0.262485 0.022231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407124 0.000000 3 C 2.430858 1.406401 0.000000 4 C 2.789680 2.427752 1.405788 0.000000 5 C 2.419004 2.808246 2.433614 1.394011 0.000000 6 C 1.393755 2.432469 2.809188 2.417913 1.400173 7 H 1.089126 2.164023 3.416950 3.878798 3.405200 8 H 3.879721 3.415970 2.164504 1.090056 2.151498 9 H 3.405584 3.896907 3.419198 2.156625 1.088664 10 H 2.156303 3.418947 3.898411 3.405041 2.161415 11 O 4.334282 2.928122 2.494436 3.757142 4.926061 12 C 2.497716 1.485807 2.518685 3.799378 4.293830 13 H 3.084053 2.146701 2.996103 4.261523 4.797198 14 H 2.653045 2.175408 3.435273 4.588562 4.830751 15 C 3.842156 2.569094 1.507274 2.483751 3.782647 16 H 4.447859 3.255945 2.167424 2.838703 4.148272 17 H 4.495894 3.327072 2.166774 2.751046 4.086330 18 O 5.072797 3.898444 4.303838 5.686158 6.539743 19 S 3.909880 2.671734 2.959216 4.301295 5.156997 6 7 8 9 10 6 C 0.000000 7 H 2.153244 0.000000 8 H 3.403596 4.968833 0.000000 9 H 2.161539 4.303840 2.477238 0.000000 10 H 1.089224 2.480174 4.302090 2.489825 0.000000 11 O 5.157641 4.985390 4.070701 5.880947 6.224813 12 C 3.783668 2.697468 4.679812 5.382468 4.653065 13 H 4.320264 3.219744 5.079910 5.863825 5.163384 14 H 4.036650 2.409645 5.549195 5.898726 4.720275 15 C 4.314467 4.728087 2.659656 4.640304 5.403482 16 H 4.804827 5.347160 2.781727 4.898841 5.870211 17 H 4.799769 5.421611 2.625242 4.808215 5.865164 18 O 6.280551 5.235925 6.261740 7.596037 7.197483 19 S 4.997272 4.276058 4.902874 6.195320 5.958871 11 12 13 14 15 11 O 0.000000 12 C 2.609291 0.000000 13 H 2.756961 1.111548 0.000000 14 H 3.613970 1.103894 1.756474 0.000000 15 C 1.423019 3.009346 3.289070 4.066992 0.000000 16 H 1.985100 3.694739 3.666807 4.794382 1.114589 17 H 2.047764 3.831559 4.278479 4.806346 1.110798 18 O 2.524058 2.664571 2.867535 2.978209 3.807491 19 S 1.727465 1.824327 2.444750 2.437611 2.650344 16 17 18 19 16 H 0.000000 17 H 1.809133 0.000000 18 O 4.470936 4.272622 0.000000 19 S 3.526563 3.094383 1.461835 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699546 -1.506918 0.112445 2 6 0 -0.594247 -0.643384 0.224792 3 6 0 -0.783756 0.744815 0.102513 4 6 0 -2.076799 1.246823 -0.126112 5 6 0 -3.167225 0.384848 -0.232120 6 6 0 -2.977118 -0.997179 -0.112342 7 1 0 -1.555465 -2.582148 0.208962 8 1 0 -2.230985 2.321915 -0.218988 9 1 0 -4.164609 0.784831 -0.406553 10 1 0 -3.827548 -1.672872 -0.193682 11 8 0 1.646989 1.235103 0.373265 12 6 0 0.754016 -1.214425 0.477230 13 1 0 1.002809 -1.168737 1.559613 14 1 0 0.835523 -2.282896 0.212073 15 6 0 0.332100 1.752813 0.205848 16 1 0 0.208414 2.383455 1.116508 17 1 0 0.350614 2.413688 -0.686774 18 8 0 3.292296 -0.624806 -0.079029 19 16 0 1.946401 -0.230248 -0.491161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883183 0.6908753 0.5591155 ********************************************************************** 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 -- -1.15818 -1.11715 -1.07499 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91751 -0.86293 -0.81071 -0.78984 -0.71365 Alpha occ. eigenvalues -- -0.65208 -0.61730 -0.59705 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53182 -0.51786 -0.49453 Alpha occ. eigenvalues -- -0.48500 -0.46929 -0.45591 -0.45179 -0.41023 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35575 -0.32470 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00578 0.02887 0.04392 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11664 0.13190 0.15287 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16983 0.17547 0.18381 Alpha virt. eigenvalues -- 0.18520 0.19233 0.19718 0.19866 0.20087 Alpha virt. eigenvalues -- 0.20310 0.21102 0.21332 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22230 0.23311 0.26457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844248 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852317 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.593926 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.615367 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.787561 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.005328 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840968 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868904 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660036 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.785906 Mulliken charges: 1 1 C -0.200544 2 C 0.094691 3 C -0.116292 4 C -0.138793 5 C -0.159710 6 C -0.115890 7 H 0.155752 8 H 0.148777 9 H 0.151248 10 H 0.147683 11 O -0.593926 12 C -0.615367 13 H 0.212439 14 H 0.191075 15 C -0.005328 16 H 0.159032 17 H 0.131096 18 O -0.660036 19 S 1.214094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044792 2 C 0.094691 3 C -0.116292 4 C 0.009984 5 C -0.008463 6 C 0.031793 11 O -0.593926 12 C -0.211853 15 C 0.284799 18 O -0.660036 19 S 1.214094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7082 Y= -0.1235 Z= -1.6188 Tot= 4.9802 N-N= 3.398591523985D+02 E-N=-6.079033872304D+02 KE=-3.431912924298D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-1.4603405187,-1.3822253533,0.3023639906\C,-0.3387726 984,-0.5537466075,0.491328791\C,-0.460178673,0.8333243869,0.2931930298 \C,-1.7028921315,1.3695035026,-0.0868278335\C,-2.8102486313,0.54234548 55,-0.2680371661\C,-2.6877542623,-0.8386965741,-0.0725810885\H,-1.3691 74982,-2.456405866,0.457348384\H,-1.8044746187,2.4440638728,-0.2392205 303\H,-3.768501199,0.9687516624,-0.5597872121\H,-3.5516581804,-1.48717 10743,-0.2124375277\O,1.94844972,1.2498815808,0.7903868176\C,0.9537228 595,-1.1597075914,0.9035046817\H,1.0940361567,-1.0740788782,2.00283099 73\H,1.0193106583,-2.2412306394,0.69234553\C,0.6784830248,1.8052581379 ,0.4683220035\H,0.4888101218,2.48020118,1.3348004338\H,0.8126756837,2. 4242242952,-0.4442274195\O,3.55632068,-0.6849790318,0.5856104338\S,2.2 752809507,-0.2624852281,0.0222307549\\Version=ES64L-G09RevD.01\State=1 -A\HF=-0.072225\RMSD=7.130e-09\RMSF=2.089e-05\Dipole=-1.7793851,-0.012 2999,-0.8202411\PG=C01 [X(C8H8O2S1)]\\@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:44:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4603405187,-1.3822253533,0.3023639906 C,0,-0.3387726984,-0.5537466075,0.491328791 C,0,-0.460178673,0.8333243869,0.2931930298 C,0,-1.7028921315,1.3695035026,-0.0868278335 C,0,-2.8102486313,0.5423454855,-0.2680371661 C,0,-2.6877542623,-0.8386965741,-0.0725810885 H,0,-1.369174982,-2.456405866,0.457348384 H,0,-1.8044746187,2.4440638728,-0.2392205303 H,0,-3.768501199,0.9687516624,-0.5597872121 H,0,-3.5516581804,-1.4871710743,-0.2124375277 O,0,1.94844972,1.2498815808,0.7903868176 C,0,0.9537228595,-1.1597075914,0.9035046817 H,0,1.0940361567,-1.0740788782,2.0028309973 H,0,1.0193106583,-2.2412306394,0.69234553 C,0,0.6784830248,1.8052581379,0.4683220035 H,0,0.4888101218,2.48020118,1.3348004338 H,0,0.8126756837,2.4242242952,-0.4442274195 O,0,3.55632068,-0.6849790318,0.5856104338 S,0,2.2752809507,-0.2624852281,0.0222307549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3938 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4858 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4058 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5073 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.423 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.7275 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1115 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1039 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.8243 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1146 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1108 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4618 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.561 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.661 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7766 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5351 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.373 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.0912 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3774 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 123.6683 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 116.9541 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7334 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.7462 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5202 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8425 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.1084 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0491 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.95 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0561 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.9939 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 114.198 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 110.6556 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 113.465 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 107.1921 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 104.9014 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 110.3911 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 110.2672 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 116.6683 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 110.6248 calculate D2E/DX2 analytically ! ! A28 A(3,15,17) 110.8012 calculate D2E/DX2 analytically ! ! A29 A(11,15,16) 102.2549 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 107.1931 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7706 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 94.5143 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 104.3269 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 107.8487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2911 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 179.4267 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8673 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -0.1496 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1909 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7367 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7667 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1609 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1942 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -179.9572 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -179.5186 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 0.3301 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -97.4526 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 20.1439 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 142.122 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 82.2607 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -160.1429 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -38.1648 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.8244 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) -179.8587 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -0.0343 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 3.0629 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -113.2217 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 126.0634 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -177.085 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 66.6304 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -54.0846 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1012 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.8333 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.926 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0085 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0059 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9335 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9286 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.001 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) 36.2606 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,16) 157.0889 calculate D2E/DX2 analytically ! ! D39 D(19,11,15,17) -88.5872 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,12) -65.4723 calculate D2E/DX2 analytically ! ! D41 D(15,11,19,18) -175.1964 calculate D2E/DX2 analytically ! ! D42 D(2,12,19,11) 63.7282 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,18) 170.3587 calculate D2E/DX2 analytically ! ! D44 D(13,12,19,11) -56.8652 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,18) 49.7652 calculate D2E/DX2 analytically ! ! D46 D(14,12,19,11) -172.3148 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,18) -65.6843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460341 -1.382225 0.302364 2 6 0 -0.338773 -0.553747 0.491329 3 6 0 -0.460179 0.833324 0.293193 4 6 0 -1.702892 1.369504 -0.086828 5 6 0 -2.810249 0.542345 -0.268037 6 6 0 -2.687754 -0.838697 -0.072581 7 1 0 -1.369175 -2.456406 0.457348 8 1 0 -1.804475 2.444064 -0.239221 9 1 0 -3.768501 0.968752 -0.559787 10 1 0 -3.551658 -1.487171 -0.212438 11 8 0 1.948450 1.249882 0.790387 12 6 0 0.953723 -1.159708 0.903505 13 1 0 1.094036 -1.074079 2.002831 14 1 0 1.019311 -2.241231 0.692346 15 6 0 0.678483 1.805258 0.468322 16 1 0 0.488810 2.480201 1.334800 17 1 0 0.812676 2.424224 -0.444227 18 8 0 3.556321 -0.684979 0.585610 19 16 0 2.275281 -0.262485 0.022231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407124 0.000000 3 C 2.430858 1.406401 0.000000 4 C 2.789680 2.427752 1.405788 0.000000 5 C 2.419004 2.808246 2.433614 1.394011 0.000000 6 C 1.393755 2.432469 2.809188 2.417913 1.400173 7 H 1.089126 2.164023 3.416950 3.878798 3.405200 8 H 3.879721 3.415970 2.164504 1.090056 2.151498 9 H 3.405584 3.896907 3.419198 2.156625 1.088664 10 H 2.156303 3.418947 3.898411 3.405041 2.161415 11 O 4.334282 2.928122 2.494436 3.757142 4.926061 12 C 2.497716 1.485807 2.518685 3.799378 4.293830 13 H 3.084053 2.146701 2.996103 4.261523 4.797198 14 H 2.653045 2.175408 3.435273 4.588562 4.830751 15 C 3.842156 2.569094 1.507274 2.483751 3.782647 16 H 4.447859 3.255945 2.167424 2.838703 4.148272 17 H 4.495894 3.327072 2.166774 2.751046 4.086330 18 O 5.072797 3.898444 4.303838 5.686158 6.539743 19 S 3.909880 2.671734 2.959216 4.301295 5.156997 6 7 8 9 10 6 C 0.000000 7 H 2.153244 0.000000 8 H 3.403596 4.968833 0.000000 9 H 2.161539 4.303840 2.477238 0.000000 10 H 1.089224 2.480174 4.302090 2.489825 0.000000 11 O 5.157641 4.985390 4.070701 5.880947 6.224813 12 C 3.783668 2.697468 4.679812 5.382468 4.653065 13 H 4.320264 3.219744 5.079910 5.863825 5.163384 14 H 4.036650 2.409645 5.549195 5.898726 4.720275 15 C 4.314467 4.728087 2.659656 4.640304 5.403482 16 H 4.804827 5.347160 2.781727 4.898841 5.870211 17 H 4.799769 5.421611 2.625242 4.808215 5.865164 18 O 6.280551 5.235925 6.261740 7.596037 7.197483 19 S 4.997272 4.276058 4.902874 6.195320 5.958871 11 12 13 14 15 11 O 0.000000 12 C 2.609291 0.000000 13 H 2.756961 1.111548 0.000000 14 H 3.613970 1.103894 1.756474 0.000000 15 C 1.423019 3.009346 3.289070 4.066992 0.000000 16 H 1.985100 3.694739 3.666807 4.794382 1.114589 17 H 2.047764 3.831559 4.278479 4.806346 1.110798 18 O 2.524058 2.664571 2.867535 2.978209 3.807491 19 S 1.727465 1.824327 2.444750 2.437611 2.650344 16 17 18 19 16 H 0.000000 17 H 1.809133 0.000000 18 O 4.470936 4.272622 0.000000 19 S 3.526563 3.094383 1.461835 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699546 -1.506918 0.112445 2 6 0 -0.594247 -0.643384 0.224792 3 6 0 -0.783756 0.744815 0.102513 4 6 0 -2.076799 1.246823 -0.126112 5 6 0 -3.167225 0.384848 -0.232120 6 6 0 -2.977118 -0.997179 -0.112342 7 1 0 -1.555465 -2.582148 0.208962 8 1 0 -2.230985 2.321915 -0.218988 9 1 0 -4.164609 0.784831 -0.406553 10 1 0 -3.827548 -1.672872 -0.193682 11 8 0 1.646989 1.235103 0.373265 12 6 0 0.754016 -1.214425 0.477230 13 1 0 1.002809 -1.168737 1.559613 14 1 0 0.835523 -2.282896 0.212073 15 6 0 0.332100 1.752813 0.205848 16 1 0 0.208414 2.383455 1.116508 17 1 0 0.350614 2.413688 -0.686774 18 8 0 3.292296 -0.624806 -0.079029 19 16 0 1.946401 -0.230248 -0.491161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883183 0.6908753 0.5591155 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 339.8591523985 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250009390E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9979 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=2.74D-01 Max=3.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.71D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.36 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 -- -1.15818 -1.11715 -1.07499 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91751 -0.86293 -0.81071 -0.78984 -0.71365 Alpha occ. eigenvalues -- -0.65208 -0.61730 -0.59705 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53182 -0.51786 -0.49453 Alpha occ. eigenvalues -- -0.48500 -0.46929 -0.45591 -0.45179 -0.41023 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35575 -0.32470 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00578 0.02887 0.04392 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11664 0.13190 0.15287 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16983 0.17547 0.18381 Alpha virt. eigenvalues -- 0.18520 0.19233 0.19718 0.19866 0.20087 Alpha virt. eigenvalues -- 0.20310 0.21102 0.21332 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22230 0.23311 0.26457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844248 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852317 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.593926 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.615367 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.787561 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.005328 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840968 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868904 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660036 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.785906 Mulliken charges: 1 1 C -0.200544 2 C 0.094691 3 C -0.116292 4 C -0.138793 5 C -0.159710 6 C -0.115890 7 H 0.155752 8 H 0.148777 9 H 0.151248 10 H 0.147683 11 O -0.593926 12 C -0.615367 13 H 0.212439 14 H 0.191075 15 C -0.005328 16 H 0.159032 17 H 0.131096 18 O -0.660036 19 S 1.214094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044792 2 C 0.094691 3 C -0.116292 4 C 0.009984 5 C -0.008463 6 C 0.031793 11 O -0.593926 12 C -0.211853 15 C 0.284799 18 O -0.660036 19 S 1.214094 APT charges: 1 1 C -0.256134 2 C 0.210738 3 C -0.119029 4 C -0.126064 5 C -0.248606 6 C -0.121056 7 H 0.183278 8 H 0.173167 9 H 0.194226 10 H 0.185375 11 O -0.780500 12 C -0.838693 13 H 0.219400 14 H 0.218863 15 C 0.116746 16 H 0.132797 17 H 0.097978 18 O -0.806183 19 S 1.563688 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072856 2 C 0.210738 3 C -0.119029 4 C 0.047103 5 C -0.054380 6 C 0.064319 11 O -0.780500 12 C -0.400430 15 C 0.347522 18 O -0.806183 19 S 1.563688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7082 Y= -0.1235 Z= -1.6188 Tot= 4.9802 N-N= 3.398591523985D+02 E-N=-6.079033872248D+02 KE=-3.431912924179D+01 Exact polarizability: 140.645 -3.811 106.190 4.320 -1.599 36.252 Approx polarizability: 107.061 -6.090 96.399 6.168 -0.877 27.276 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1715 -1.8702 -1.4407 0.0482 0.1289 0.4717 Low frequencies --- 44.9104 95.3221 135.7718 Diagonal vibrational polarizability: 23.7412120 21.9624727 138.4641584 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 -- 44.9103 95.3220 135.7718 Red. masses -- 3.6107 6.4922 2.7410 Frc consts -- 0.0043 0.0348 0.0298 IR Inten -- 8.9170 1.2800 1.3429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 0.01 0.19 0.05 0.00 -0.12 2 6 -0.01 -0.01 -0.12 0.01 -0.01 0.05 0.02 0.02 0.02 3 6 -0.01 -0.01 -0.08 0.03 -0.01 -0.07 -0.01 0.03 0.04 4 6 -0.03 0.01 0.05 0.06 -0.02 -0.21 -0.03 0.01 0.14 5 6 -0.05 0.02 0.15 0.04 -0.01 -0.15 0.00 -0.01 0.06 6 6 -0.05 0.02 0.11 0.00 0.01 0.10 0.05 -0.02 -0.13 7 1 -0.03 0.00 -0.05 -0.04 0.02 0.35 0.08 -0.01 -0.23 8 1 -0.03 0.01 0.08 0.09 -0.03 -0.36 -0.06 0.02 0.25 9 1 -0.06 0.03 0.26 0.06 -0.01 -0.27 -0.02 -0.02 0.14 10 1 -0.06 0.03 0.19 -0.02 0.02 0.20 0.08 -0.04 -0.26 11 8 -0.05 -0.04 0.10 -0.05 -0.11 0.40 -0.02 -0.02 0.07 12 6 -0.01 -0.06 -0.20 0.02 -0.04 -0.02 0.01 0.06 0.15 13 1 -0.05 -0.25 -0.18 0.06 -0.12 -0.02 -0.03 0.23 0.16 14 1 -0.03 -0.02 -0.37 0.01 -0.01 -0.11 0.03 0.02 0.33 15 6 0.00 -0.01 -0.22 0.04 -0.01 -0.04 0.02 0.02 -0.17 16 1 -0.07 0.23 -0.39 -0.13 0.17 -0.19 0.01 0.30 -0.37 17 1 0.11 -0.24 -0.38 0.25 -0.19 -0.16 0.09 -0.25 -0.37 18 8 0.04 0.01 0.16 0.00 -0.01 -0.28 0.00 -0.04 -0.11 19 16 0.08 0.03 0.02 -0.06 0.09 0.01 -0.04 -0.02 0.04 4 5 6 A A A Frequencies -- 212.1251 232.3883 291.7481 Red. masses -- 10.2206 2.9897 7.1343 Frc consts -- 0.2710 0.0951 0.3578 IR Inten -- 14.2022 9.4517 4.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 -0.01 0.01 0.16 0.02 -0.09 -0.09 2 6 -0.01 -0.09 0.08 -0.01 0.02 0.15 0.05 -0.14 0.00 3 6 0.04 -0.08 0.07 -0.01 0.01 0.17 0.19 -0.12 -0.03 4 6 0.08 0.03 0.06 -0.02 0.00 0.14 0.23 -0.05 -0.04 5 6 0.03 0.13 -0.05 0.03 -0.02 -0.15 0.16 0.04 0.09 6 6 -0.05 0.11 -0.08 0.03 -0.02 -0.12 0.05 0.02 0.02 7 1 -0.21 0.00 0.05 -0.02 0.02 0.30 -0.03 -0.11 -0.20 8 1 0.18 0.05 0.11 -0.04 0.01 0.25 0.30 -0.04 -0.10 9 1 0.07 0.20 -0.12 0.06 -0.04 -0.38 0.17 0.13 0.20 10 1 -0.08 0.17 -0.17 0.07 -0.03 -0.32 -0.01 0.10 0.04 11 8 -0.03 -0.17 -0.02 0.00 0.02 -0.04 0.09 0.20 -0.06 12 6 -0.02 -0.18 0.05 0.01 -0.05 -0.11 0.00 -0.19 0.00 13 1 0.00 -0.20 0.04 0.15 -0.30 -0.13 0.00 -0.45 0.00 14 1 -0.10 -0.17 0.02 -0.06 0.00 -0.35 0.09 -0.13 -0.25 15 6 0.04 -0.09 -0.06 0.00 0.02 -0.07 0.05 0.04 -0.08 16 1 0.08 0.04 -0.14 0.07 0.21 -0.19 -0.07 0.10 -0.13 17 1 0.04 -0.19 -0.14 -0.05 -0.16 -0.21 -0.04 -0.01 -0.12 18 8 0.16 0.62 0.00 -0.04 -0.06 0.05 -0.24 0.01 0.06 19 16 -0.07 -0.17 -0.02 0.01 0.03 -0.04 -0.22 0.09 0.07 7 8 9 A A A Frequencies -- 309.5620 358.0816 412.9691 Red. masses -- 8.1704 3.4666 2.9057 Frc consts -- 0.4613 0.2619 0.2920 IR Inten -- 21.1421 24.4044 18.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 -0.02 -0.09 -0.07 0.03 0.03 0.01 -0.16 2 6 0.10 0.19 -0.02 -0.04 -0.13 -0.01 0.01 -0.02 0.18 3 6 0.02 0.19 -0.02 0.02 -0.12 0.00 -0.05 -0.02 0.23 4 6 -0.02 0.05 -0.05 0.07 -0.02 0.04 0.02 0.00 -0.15 5 6 0.08 -0.10 0.04 0.02 0.05 -0.01 -0.02 0.04 0.02 6 6 0.19 -0.08 0.05 -0.06 0.04 -0.02 0.00 0.05 0.07 7 1 0.38 0.07 -0.05 -0.18 -0.07 0.07 0.04 -0.03 -0.57 8 1 -0.14 0.02 -0.11 0.14 0.00 0.10 0.12 -0.02 -0.53 9 1 0.03 -0.21 0.08 0.05 0.12 -0.03 -0.02 0.04 0.00 10 1 0.25 -0.16 0.11 -0.10 0.10 -0.05 -0.02 0.06 0.16 11 8 -0.08 -0.22 0.11 0.04 -0.05 0.06 -0.08 -0.02 -0.02 12 6 0.01 0.03 -0.06 0.05 0.14 0.05 0.05 -0.02 0.01 13 1 0.14 0.13 -0.08 0.12 0.62 0.03 0.20 -0.09 -0.02 14 1 -0.14 -0.02 0.09 0.23 0.07 0.48 0.01 0.00 -0.07 15 6 0.08 0.12 0.05 0.02 -0.12 -0.01 -0.06 -0.01 0.00 16 1 0.14 0.10 0.07 -0.03 -0.07 -0.05 0.04 0.18 -0.12 17 1 0.22 0.16 0.09 0.02 -0.16 -0.05 -0.14 -0.19 -0.14 18 8 -0.21 0.07 0.24 -0.08 0.00 0.13 0.01 -0.03 0.01 19 16 -0.14 -0.10 -0.18 0.02 0.09 -0.14 0.04 0.01 -0.04 10 11 12 A A A Frequencies -- 434.8544 454.9239 568.5704 Red. masses -- 5.3897 2.5710 6.0150 Frc consts -- 0.6005 0.3135 1.1457 IR Inten -- 2.4209 2.1422 1.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.09 -0.03 0.02 0.07 0.02 0.30 -0.06 2 6 0.15 -0.08 -0.01 -0.04 0.03 0.17 0.23 0.01 0.04 3 6 -0.02 -0.11 -0.15 0.00 0.01 -0.08 0.04 -0.03 -0.08 4 6 0.04 0.08 0.03 -0.01 -0.03 -0.12 -0.11 -0.23 0.05 5 6 0.03 0.14 0.05 -0.06 0.00 0.19 -0.32 0.01 -0.10 6 6 0.15 0.15 -0.07 -0.01 -0.03 -0.18 -0.13 0.08 0.02 7 1 -0.06 0.02 0.27 -0.02 0.02 0.11 -0.05 0.27 -0.10 8 1 0.14 0.11 0.19 0.01 -0.04 -0.31 -0.08 -0.20 0.23 9 1 0.00 0.11 0.17 -0.11 0.02 0.55 -0.26 0.08 -0.16 10 1 0.16 0.14 -0.20 0.06 -0.07 -0.56 0.03 -0.15 0.18 11 8 -0.31 -0.03 -0.03 0.05 -0.02 0.01 0.10 0.01 0.02 12 6 0.15 -0.09 0.04 -0.01 0.00 0.00 0.20 -0.14 0.10 13 1 0.18 -0.04 0.04 0.12 -0.15 -0.03 0.31 -0.20 0.07 14 1 0.17 -0.10 0.09 -0.08 0.03 -0.16 0.18 -0.13 0.05 15 6 -0.24 0.02 -0.01 0.04 -0.03 0.00 0.06 -0.01 -0.01 16 1 -0.33 -0.17 0.13 0.00 -0.13 0.06 0.01 -0.09 0.03 17 1 -0.25 0.22 0.14 0.08 0.07 0.07 0.10 0.04 0.04 18 8 0.00 -0.08 0.00 0.00 0.01 0.01 -0.05 0.00 0.03 19 16 0.02 -0.01 0.00 0.01 0.02 -0.02 -0.03 0.02 -0.03 13 14 15 A A A Frequencies -- 587.0053 644.5433 682.1589 Red. masses -- 5.6701 3.4008 6.4067 Frc consts -- 1.1511 0.8324 1.7565 IR Inten -- 11.7112 21.7080 77.3121 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.08 -0.01 -0.03 -0.01 -0.09 0.01 -0.10 -0.04 2 6 0.01 0.01 0.04 -0.07 0.03 0.22 -0.06 -0.01 0.21 3 6 -0.21 -0.04 -0.08 0.07 0.02 -0.19 -0.03 -0.05 -0.18 4 6 -0.18 0.20 0.00 0.04 0.00 0.09 -0.06 0.06 0.04 5 6 -0.05 0.08 -0.05 0.09 -0.04 -0.06 -0.01 0.03 -0.05 6 6 0.22 0.09 0.06 -0.07 -0.05 0.07 0.05 0.03 0.05 7 1 0.12 -0.08 -0.10 0.06 -0.03 -0.42 0.02 -0.12 -0.38 8 1 -0.12 0.20 0.09 -0.04 0.01 0.37 -0.06 0.08 0.27 9 1 -0.14 -0.18 -0.11 0.13 0.01 -0.21 -0.03 -0.06 -0.14 10 1 0.21 0.07 0.13 -0.12 0.01 0.17 0.01 0.07 0.08 11 8 0.16 -0.08 -0.06 -0.07 -0.14 -0.05 0.09 0.35 0.22 12 6 0.01 0.02 0.02 -0.06 0.00 0.09 0.01 0.03 -0.04 13 1 0.02 -0.26 0.02 0.12 -0.24 0.03 0.26 -0.03 -0.08 14 1 0.01 0.07 -0.24 -0.14 0.06 -0.19 -0.16 0.00 -0.06 15 6 0.02 -0.34 -0.04 0.02 0.04 -0.07 -0.06 0.02 0.00 16 1 0.03 -0.39 0.01 0.01 -0.27 0.16 -0.50 -0.05 -0.01 17 1 0.06 -0.30 -0.02 0.13 0.33 0.17 -0.05 0.09 0.06 18 8 -0.05 0.03 0.00 0.01 -0.01 0.00 0.03 0.00 0.02 19 16 -0.05 0.08 0.05 0.03 0.08 0.00 0.01 -0.18 -0.11 16 17 18 A A A Frequencies -- 769.1464 796.7456 825.9585 Red. masses -- 4.4050 1.2858 4.8566 Frc consts -- 1.5354 0.4809 1.9521 IR Inten -- 23.8557 52.5011 14.9578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 0.26 -0.02 2 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 0.10 -0.06 3 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 -0.01 0.00 4 6 0.06 -0.10 0.05 -0.02 0.01 0.05 0.04 0.15 0.02 5 6 -0.02 0.01 0.02 -0.03 0.01 0.05 0.25 -0.10 0.08 6 6 -0.03 0.02 0.03 0.01 0.02 0.06 -0.19 -0.17 0.00 7 1 0.04 0.01 -0.34 0.05 -0.04 -0.36 0.18 0.27 -0.02 8 1 0.15 -0.10 -0.14 0.03 -0.02 -0.38 -0.02 0.11 -0.22 9 1 0.07 0.10 -0.29 0.05 -0.06 -0.54 0.31 -0.01 -0.22 10 1 0.04 -0.02 -0.29 0.10 -0.03 -0.52 -0.15 -0.15 -0.23 11 8 -0.04 -0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 0.02 12 6 0.17 0.34 -0.23 -0.03 -0.08 -0.01 0.06 -0.02 0.06 13 1 0.12 0.17 -0.16 -0.08 0.15 0.00 0.05 -0.17 0.06 14 1 0.25 0.33 -0.33 0.00 -0.12 0.23 -0.04 0.00 -0.06 15 6 0.00 -0.05 -0.03 0.01 0.03 -0.03 -0.10 -0.24 0.00 16 1 -0.05 -0.16 0.05 -0.01 -0.08 0.05 -0.26 -0.20 -0.03 17 1 0.00 0.05 0.05 0.05 0.13 0.06 -0.17 -0.27 -0.05 18 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 19 16 -0.08 -0.08 0.11 0.01 0.02 0.00 0.00 -0.01 -0.02 19 20 21 A A A Frequencies -- 860.5941 867.5435 897.2915 Red. masses -- 3.2143 1.7638 1.3844 Frc consts -- 1.4026 0.7821 0.6567 IR Inten -- 29.3116 65.4585 18.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.00 -0.03 -0.08 -0.04 -0.02 -0.01 0.09 2 6 0.01 -0.09 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.05 3 6 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 4 6 -0.08 0.20 -0.04 -0.03 0.04 0.03 0.01 0.00 -0.09 5 6 0.05 -0.04 -0.01 -0.02 0.01 0.04 0.00 0.00 -0.03 6 6 -0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.06 7 1 -0.13 -0.09 -0.09 -0.12 -0.06 0.25 0.06 -0.05 -0.51 8 1 -0.25 0.17 0.07 0.00 0.01 -0.30 -0.09 0.04 0.53 9 1 -0.03 -0.10 0.17 0.02 -0.03 -0.30 -0.03 0.01 0.16 10 1 -0.21 0.04 0.05 -0.06 0.05 -0.08 0.05 -0.02 -0.43 11 8 0.04 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 12 6 0.23 -0.09 -0.08 0.08 0.08 0.15 0.01 0.02 0.05 13 1 0.41 0.23 -0.11 -0.05 -0.53 0.16 -0.11 -0.17 0.07 14 1 0.40 -0.16 0.29 0.19 0.21 -0.50 0.08 0.06 -0.14 15 6 0.05 0.12 -0.01 0.02 0.07 0.00 -0.01 0.01 0.07 16 1 0.17 0.07 0.02 0.05 0.05 0.01 0.07 0.23 -0.10 17 1 0.14 0.17 0.05 0.05 0.09 0.02 -0.02 -0.20 -0.11 18 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 16 -0.03 0.00 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 939.3759 968.6622 984.8893 Red. masses -- 1.6335 1.6780 1.6852 Frc consts -- 0.8493 0.9276 0.9631 IR Inten -- 0.5577 9.4228 0.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.10 0.01 -0.01 -0.10 0.01 -0.01 -0.07 2 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.02 -0.01 -0.10 -0.02 0.01 0.11 0.01 0.00 -0.04 4 6 0.00 0.00 -0.03 0.02 -0.01 -0.11 -0.02 0.01 0.10 5 6 -0.01 0.01 0.09 0.00 0.00 0.03 0.02 -0.01 -0.15 6 6 0.00 0.00 0.03 -0.01 0.01 0.10 -0.02 0.01 0.14 7 1 -0.06 0.03 0.44 -0.06 0.03 0.44 -0.04 0.02 0.27 8 1 -0.03 0.01 0.17 -0.07 0.03 0.52 0.06 -0.03 -0.40 9 1 0.07 -0.04 -0.49 0.02 0.00 -0.11 -0.09 0.04 0.58 10 1 0.02 0.00 -0.13 0.07 -0.03 -0.45 0.08 -0.03 -0.56 11 8 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.00 -0.01 12 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.21 0.10 -0.07 0.04 0.03 -0.02 0.08 0.01 -0.02 14 1 -0.11 -0.04 0.08 -0.03 -0.01 0.01 -0.05 -0.01 0.01 15 6 -0.02 0.01 0.14 0.01 -0.01 -0.12 0.00 0.00 0.03 16 1 0.07 0.40 -0.18 -0.02 -0.33 0.15 0.00 0.09 -0.04 17 1 0.00 -0.37 -0.19 -0.03 0.30 0.15 0.02 -0.08 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.3875 1071.5233 1082.3079 Red. masses -- 1.3717 15.7842 2.5027 Frc consts -- 0.8714 10.6776 1.7273 IR Inten -- 3.9759 243.7377 22.7936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.03 0.06 0.06 0.01 -0.12 -0.03 -0.03 2 6 0.04 0.06 -0.08 -0.04 -0.04 -0.04 0.06 0.14 0.05 3 6 0.03 -0.04 0.03 -0.06 0.01 -0.01 0.10 -0.11 0.01 4 6 -0.04 -0.02 -0.01 0.07 -0.03 0.02 -0.13 0.00 -0.02 5 6 0.00 0.06 0.00 0.03 -0.06 0.01 0.01 0.15 -0.01 6 6 0.02 -0.04 0.00 0.00 0.06 -0.01 0.05 -0.14 0.02 7 1 0.06 -0.04 -0.11 -0.06 0.04 -0.04 0.40 0.06 0.11 8 1 0.10 0.00 -0.01 -0.07 -0.05 -0.02 0.34 0.08 0.05 9 1 -0.03 -0.03 0.00 0.11 0.14 0.01 -0.14 -0.24 -0.01 10 1 -0.11 0.12 -0.01 0.13 -0.10 0.02 -0.19 0.17 -0.03 11 8 0.00 -0.01 0.00 0.11 -0.04 0.02 0.02 -0.03 0.00 12 6 0.02 0.03 0.04 -0.06 0.02 0.01 0.03 -0.02 -0.04 13 1 0.70 -0.06 -0.13 0.25 -0.07 -0.05 -0.52 0.06 0.11 14 1 -0.63 -0.04 0.04 -0.03 0.00 0.01 0.35 0.00 0.05 15 6 0.00 0.01 -0.01 -0.17 0.05 -0.02 -0.02 0.04 0.00 16 1 0.00 -0.04 0.02 -0.02 0.02 -0.01 -0.05 0.00 0.01 17 1 -0.03 0.02 0.01 -0.09 0.01 -0.03 -0.09 0.00 -0.02 18 8 0.00 0.00 0.00 0.72 -0.20 0.21 0.04 -0.01 0.01 19 16 0.00 0.01 0.01 -0.36 0.10 -0.10 -0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 1132.8807 1151.2903 1153.8395 Red. masses -- 4.9279 1.2002 1.3775 Frc consts -- 3.7263 0.9373 1.0805 IR Inten -- 22.4880 0.1884 10.6825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.01 -0.04 0.06 -0.01 -0.04 -0.01 -0.01 2 6 0.07 -0.08 0.01 0.02 -0.02 0.01 0.01 0.05 0.00 3 6 -0.08 -0.13 0.03 0.02 -0.04 -0.03 0.02 0.05 0.02 4 6 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.09 0.00 5 6 0.10 -0.04 0.02 0.05 -0.03 0.01 0.07 -0.03 0.01 6 6 0.04 0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 7 1 -0.35 0.06 -0.05 -0.35 0.01 -0.06 -0.25 -0.03 -0.02 8 1 0.02 0.00 0.02 -0.11 -0.02 -0.04 -0.50 -0.16 -0.05 9 1 0.01 -0.25 0.02 -0.12 -0.42 0.01 0.00 -0.18 0.01 10 1 0.08 -0.04 0.01 0.01 0.06 0.00 -0.33 0.55 -0.09 11 8 0.26 -0.15 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.02 12 6 -0.08 0.06 -0.01 -0.02 0.02 0.00 0.03 -0.01 -0.01 13 1 -0.04 0.10 -0.02 -0.04 0.03 0.00 -0.08 -0.06 0.03 14 1 -0.17 0.07 -0.13 -0.06 0.02 -0.03 0.05 -0.03 0.08 15 6 -0.30 0.23 -0.03 0.02 0.01 -0.02 0.00 -0.04 0.01 16 1 -0.56 0.09 -0.06 0.58 0.01 0.07 -0.31 -0.03 -0.04 17 1 0.27 0.12 -0.01 -0.54 0.03 -0.01 0.24 -0.05 0.00 18 8 -0.08 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 16 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1164.0492 1195.4281 1236.2159 Red. masses -- 1.4123 1.1677 1.1922 Frc consts -- 1.1275 0.9831 1.0734 IR Inten -- 20.7480 58.3865 34.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 -0.01 0.02 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.04 0.00 -0.03 0.00 -0.02 0.04 0.03 0.01 3 6 -0.04 0.04 -0.03 0.02 0.01 0.00 0.03 -0.02 0.01 4 6 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.05 0.00 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.00 6 6 -0.02 0.01 0.00 0.02 0.01 0.00 0.03 -0.04 0.01 7 1 0.32 0.00 0.05 0.21 0.04 0.00 -0.39 -0.08 -0.05 8 1 -0.20 -0.08 -0.04 -0.06 -0.02 -0.01 -0.33 -0.04 -0.04 9 1 0.23 0.56 -0.01 -0.04 -0.12 0.00 0.18 0.44 0.00 10 1 -0.22 0.27 -0.05 -0.04 0.08 -0.02 0.23 -0.29 0.05 11 8 0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.02 -0.02 0.00 -0.07 -0.06 0.05 0.04 -0.03 0.01 13 1 -0.03 -0.03 0.01 0.41 0.50 -0.10 -0.21 0.38 0.05 14 1 0.06 -0.02 0.05 0.43 0.14 -0.53 -0.23 0.04 -0.31 15 6 -0.11 0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.01 0.00 16 1 0.37 -0.02 0.06 -0.02 0.00 -0.01 -0.07 0.02 -0.02 17 1 -0.42 -0.01 -0.03 -0.02 0.01 0.01 -0.05 0.01 0.02 18 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 16 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1241.7677 1245.5189 1276.5160 Red. masses -- 1.2092 1.1468 1.2454 Frc consts -- 1.0986 1.0482 1.1957 IR Inten -- 38.1296 7.2775 5.3826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 2 6 -0.05 0.04 -0.02 0.01 -0.01 0.01 0.01 0.07 0.00 3 6 0.06 0.02 0.01 -0.03 0.00 -0.01 -0.04 0.04 -0.01 4 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.05 0.00 5 6 0.01 0.04 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.00 6 6 0.04 0.00 0.01 -0.01 0.00 0.00 0.03 -0.03 0.01 7 1 -0.11 -0.01 -0.02 -0.01 -0.01 0.00 -0.54 -0.08 -0.08 8 1 -0.27 -0.04 -0.04 0.11 0.02 0.02 0.56 0.05 0.08 9 1 0.03 0.07 0.00 -0.01 -0.02 0.00 0.11 0.20 0.00 10 1 0.30 -0.34 0.06 -0.10 0.12 -0.02 -0.04 0.06 -0.01 11 8 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 12 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.02 0.00 13 1 0.29 -0.34 -0.07 -0.10 0.16 0.02 0.12 -0.03 -0.03 14 1 0.43 -0.02 0.29 -0.14 0.01 -0.13 0.27 0.01 0.03 15 6 -0.02 0.02 0.00 0.03 0.09 0.01 -0.05 -0.03 0.00 16 1 -0.14 -0.23 0.15 -0.01 -0.51 0.41 0.30 -0.01 0.04 17 1 -0.17 -0.22 -0.18 0.05 -0.52 -0.42 0.33 0.00 0.01 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1283.2327 1306.9798 1350.5020 Red. masses -- 2.9019 1.2624 4.1275 Frc consts -- 2.8154 1.2705 4.4354 IR Inten -- 79.3316 7.6000 1.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 0.00 -0.01 0.15 -0.08 0.03 2 6 -0.11 0.10 -0.02 -0.03 -0.02 0.00 0.24 -0.04 0.04 3 6 0.11 0.19 0.00 0.03 -0.01 0.01 0.20 0.04 0.03 4 6 0.11 0.00 0.02 0.01 -0.01 0.00 0.07 0.16 0.00 5 6 -0.06 0.00 -0.01 0.02 0.04 0.00 -0.16 0.06 -0.03 6 6 -0.05 0.03 -0.01 0.01 0.03 0.00 -0.12 -0.13 -0.01 7 1 -0.22 -0.11 -0.02 0.28 0.05 0.04 -0.41 -0.16 -0.05 8 1 0.32 0.04 0.05 -0.27 -0.06 -0.04 -0.45 0.07 -0.07 9 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 -0.03 10 1 0.11 -0.19 0.03 0.17 -0.18 0.04 -0.35 0.18 -0.06 11 8 0.06 -0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 12 6 0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 0.07 -0.03 13 1 -0.19 0.20 0.08 -0.07 0.02 0.02 0.04 -0.03 -0.05 14 1 -0.21 -0.03 -0.15 -0.12 -0.01 -0.02 0.13 0.06 0.02 15 6 -0.16 -0.07 -0.02 -0.10 -0.02 -0.01 -0.12 -0.06 -0.01 16 1 -0.21 -0.05 -0.02 0.54 -0.05 0.12 0.15 -0.08 0.06 17 1 -0.33 -0.06 -0.03 0.64 -0.04 -0.01 0.17 -0.08 -0.04 18 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1481.8597 1533.9892 1642.2986 Red. masses -- 4.7793 4.9624 10.2774 Frc consts -- 6.1834 6.8800 16.3319 IR Inten -- 19.5757 39.3625 7.4184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 -0.02 -0.19 -0.10 -0.02 -0.02 0.18 -0.01 2 6 -0.23 -0.13 -0.03 0.26 -0.15 0.05 -0.02 -0.48 0.03 3 6 0.26 -0.02 0.04 0.14 0.21 0.01 -0.11 0.45 -0.05 4 6 -0.07 0.17 -0.02 -0.21 0.01 -0.03 -0.05 -0.19 0.01 5 6 -0.16 -0.20 -0.01 0.07 -0.19 0.02 0.10 0.41 -0.01 6 6 0.22 -0.08 0.04 -0.03 0.23 -0.02 0.16 -0.35 0.05 7 1 -0.01 0.15 -0.01 0.48 0.01 0.07 0.05 0.09 0.00 8 1 0.12 0.17 0.01 0.47 0.11 0.06 0.10 -0.07 0.02 9 1 0.15 0.54 -0.01 0.16 0.13 0.02 -0.06 -0.09 0.00 10 1 -0.22 0.44 -0.06 0.22 -0.15 0.04 -0.09 0.04 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.08 0.00 0.01 -0.09 0.05 -0.02 -0.01 0.04 0.00 13 1 0.00 -0.04 0.01 -0.07 0.02 0.01 -0.05 -0.02 0.02 14 1 -0.13 -0.01 0.00 -0.10 0.02 -0.03 -0.21 -0.02 -0.04 15 6 -0.07 -0.01 -0.01 -0.03 -0.05 0.00 -0.01 -0.04 0.00 16 1 0.04 -0.03 0.04 -0.10 -0.06 0.02 -0.14 -0.04 0.02 17 1 0.07 -0.02 -0.03 -0.11 -0.07 -0.05 -0.17 -0.06 -0.07 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1646.6510 2644.3432 2659.4712 Red. masses -- 10.8843 1.0839 1.0842 Frc consts -- 17.3882 4.4658 4.5180 IR Inten -- 12.9866 46.8442 124.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.50 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 -0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.15 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.07 13 1 0.03 -0.03 -0.03 -0.01 0.00 -0.03 0.19 0.00 0.78 14 1 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.58 0.11 15 6 -0.01 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 16 1 0.03 -0.01 0.03 -0.08 0.41 0.51 0.00 0.01 0.01 17 1 0.06 0.00 -0.02 -0.01 -0.47 0.58 0.00 -0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2708.0309 2740.4235 2746.5409 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5128 4.6490 4.7528 IR Inten -- 56.7110 89.0756 31.1598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.03 -0.20 0.02 -0.04 0.33 -0.03 8 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 -0.05 9 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.47 -0.19 0.08 10 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 -0.04 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 -0.13 -0.04 -0.57 -0.02 0.00 -0.08 14 1 0.00 0.03 0.01 -0.06 0.75 0.19 -0.01 0.11 0.03 15 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.42 0.61 0.00 -0.02 -0.02 0.00 0.01 0.02 17 1 0.01 0.38 -0.54 0.00 -0.01 0.02 0.00 0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2751.1710 2756.4180 2766.0422 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7715 4.7969 4.8643 IR Inten -- 47.0161 226.8413 145.3302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 5 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 6 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 7 1 0.05 -0.41 0.04 -0.09 0.68 -0.06 -0.06 0.44 -0.04 8 1 -0.09 0.63 -0.05 -0.04 0.31 -0.03 0.05 -0.34 0.03 9 1 0.11 -0.05 0.02 -0.54 0.22 -0.09 0.55 -0.22 0.10 10 1 0.49 0.39 0.05 0.21 0.16 0.02 0.43 0.34 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.05 14 1 0.01 -0.09 -0.02 -0.01 0.09 0.02 -0.01 0.08 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.653562612.253073227.85021 X 0.99998 0.00051 0.00604 Y -0.00043 0.99991 -0.01346 Z -0.00605 0.01345 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11462 0.03316 0.02683 Rotational constants (GHZ): 2.38832 0.69088 0.55912 Zero-point vibrational energy 355188.1 (Joules/Mol) 84.89200 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.62 137.15 195.35 305.20 334.35 (Kelvin) 419.76 445.39 515.20 594.17 625.66 654.53 818.04 844.57 927.35 981.47 1106.63 1146.34 1188.37 1238.20 1248.20 1291.00 1351.55 1393.69 1417.03 1494.01 1541.68 1557.20 1629.96 1656.45 1660.12 1674.81 1719.95 1778.64 1786.62 1792.02 1836.62 1846.28 1880.45 1943.07 2132.06 2207.07 2362.90 2369.16 3804.62 3826.38 3896.25 3942.85 3951.65 3958.32 3965.87 3979.71 Zero-point correction= 0.135284 (Hartree/Particle) Thermal correction to Energy= 0.144886 Thermal correction to Enthalpy= 0.145830 Thermal correction to Gibbs Free Energy= 0.099676 Sum of electronic and zero-point Energies= 0.063059 Sum of electronic and thermal Energies= 0.072661 Sum of electronic and thermal Enthalpies= 0.073605 Sum of electronic and thermal Free Energies= 0.027451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.917 36.775 97.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.140 30.814 25.642 Vibration 1 0.595 1.979 5.030 Vibration 2 0.603 1.953 3.548 Vibration 3 0.614 1.918 2.863 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.656 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.142046D-45 -45.847571 -105.567934 Total V=0 0.239125D+17 16.378625 37.713178 Vib (Bot) 0.183630D-59 -59.736057 -137.547355 Vib (Bot) 1 0.460518D+01 0.663247 1.527182 Vib (Bot) 2 0.215490D+01 0.333427 0.767743 Vib (Bot) 3 0.149931D+01 0.175892 0.405006 Vib (Bot) 4 0.935516D+00 -0.028949 -0.066657 Vib (Bot) 5 0.846651D+00 -0.072296 -0.166467 Vib (Bot) 6 0.654848D+00 -0.183859 -0.423352 Vib (Bot) 7 0.610995D+00 -0.213962 -0.492666 Vib (Bot) 8 0.512521D+00 -0.290288 -0.668414 Vib (Bot) 9 0.427462D+00 -0.369103 -0.849891 Vib (Bot) 10 0.399161D+00 -0.398852 -0.918390 Vib (Bot) 11 0.375448D+00 -0.425450 -0.979636 Vib (Bot) 12 0.271071D+00 -0.566918 -1.305376 Vib (Bot) 13 0.257769D+00 -0.588769 -1.355692 Vib (V=0) 0.309128D+03 2.490139 5.733757 Vib (V=0) 1 0.513224D+01 0.710307 1.635543 Vib (V=0) 2 0.271214D+01 0.433313 0.997740 Vib (V=0) 3 0.208049D+01 0.318165 0.732601 Vib (V=0) 4 0.156075D+01 0.193333 0.445166 Vib (V=0) 5 0.148327D+01 0.171220 0.394248 Vib (V=0) 6 0.132391D+01 0.121858 0.280589 Vib (V=0) 7 0.128950D+01 0.110422 0.254257 Vib (V=0) 8 0.121602D+01 0.084939 0.195579 Vib (V=0) 9 0.115782D+01 0.063640 0.146536 Vib (V=0) 10 0.113979D+01 0.056824 0.130843 Vib (V=0) 11 0.112527D+01 0.051256 0.118022 Vib (V=0) 12 0.106875D+01 0.028877 0.066492 Vib (V=0) 13 0.106253D+01 0.026343 0.060657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903591D+06 5.955972 13.714133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042037 0.000017559 0.000002953 2 6 -0.000020117 -0.000065854 0.000000527 3 6 0.000012795 0.000024423 0.000007181 4 6 0.000026506 0.000015172 0.000006578 5 6 -0.000020098 -0.000022152 -0.000005838 6 6 -0.000020998 0.000013717 -0.000004082 7 1 -0.000001560 -0.000003345 -0.000000603 8 1 -0.000008561 0.000003716 0.000001421 9 1 -0.000000456 0.000006900 0.000001551 10 1 0.000004182 -0.000005504 -0.000001046 11 8 0.000002212 0.000060031 0.000029231 12 6 -0.000030025 0.000018094 -0.000024591 13 1 0.000009323 -0.000010918 0.000010890 14 1 0.000002314 -0.000005849 0.000019076 15 6 -0.000034424 0.000001258 0.000004835 16 1 0.000005229 0.000002477 -0.000010114 17 1 0.000002905 0.000007588 -0.000003955 18 8 0.000029366 -0.000021300 0.000020637 19 16 -0.000000626 -0.000036012 -0.000054651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065854 RMS 0.000020888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069341 RMS 0.000011290 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 --- 0.00056 0.00395 0.00747 0.01154 0.01232 Eigenvalues --- 0.01716 0.01761 0.02306 0.02672 0.02776 Eigenvalues --- 0.02993 0.03347 0.03803 0.04164 0.04474 Eigenvalues --- 0.05362 0.06594 0.07953 0.08959 0.09072 Eigenvalues --- 0.09402 0.10895 0.10930 0.11102 0.11251 Eigenvalues --- 0.13944 0.14944 0.15150 0.15734 0.16108 Eigenvalues --- 0.16509 0.18850 0.20641 0.24322 0.24994 Eigenvalues --- 0.25209 0.25309 0.26328 0.26468 0.27454 Eigenvalues --- 0.28036 0.28113 0.35413 0.38013 0.41028 Eigenvalues --- 0.48804 0.49675 0.52473 0.53051 0.53869 Eigenvalues --- 0.68768 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058381 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65908 -0.00003 0.00000 -0.00014 -0.00014 2.65894 R2 2.63381 0.00002 0.00000 0.00011 0.00011 2.63392 R3 2.05815 0.00000 0.00000 0.00002 0.00002 2.05817 R4 2.65771 0.00004 0.00000 0.00014 0.00014 2.65785 R5 2.80777 -0.00001 0.00000 -0.00007 -0.00007 2.80770 R6 2.65655 0.00000 0.00000 -0.00006 -0.00006 2.65649 R7 2.84834 0.00000 0.00000 -0.00003 -0.00003 2.84830 R8 2.63430 0.00002 0.00000 0.00012 0.00012 2.63442 R9 2.05991 0.00000 0.00000 0.00001 0.00001 2.05992 R10 2.64594 0.00000 0.00000 -0.00009 -0.00009 2.64585 R11 2.05728 0.00000 0.00000 0.00001 0.00001 2.05728 R12 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R13 2.68912 0.00002 0.00000 0.00003 0.00003 2.68915 R14 3.26444 0.00007 0.00000 0.00035 0.00035 3.26478 R15 2.10052 0.00001 0.00000 0.00009 0.00009 2.10061 R16 2.08606 0.00000 0.00000 0.00001 0.00001 2.08607 R17 3.44748 0.00002 0.00000 0.00000 0.00000 3.44748 R18 2.10627 -0.00001 0.00000 -0.00004 -0.00004 2.10623 R19 2.09910 0.00001 0.00000 0.00005 0.00005 2.09915 R20 2.76247 0.00004 0.00000 0.00008 0.00008 2.76255 A1 2.10419 0.00001 0.00000 0.00004 0.00004 2.10422 A2 2.08848 0.00000 0.00000 0.00005 0.00005 2.08853 A3 2.09050 -0.00001 0.00000 -0.00009 -0.00009 2.09041 A4 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A5 2.08345 0.00000 0.00000 0.00008 0.00008 2.08354 A6 2.11344 0.00000 0.00000 -0.00008 -0.00008 2.11336 A7 2.08353 0.00000 0.00000 -0.00003 -0.00003 2.08350 A8 2.15842 0.00001 0.00000 0.00008 0.00008 2.15850 A9 2.04123 -0.00001 0.00000 -0.00005 -0.00005 2.04119 A10 2.10720 0.00000 0.00000 0.00002 0.00002 2.10722 A11 2.08996 0.00001 0.00000 0.00009 0.00009 2.09006 A12 2.08602 -0.00001 0.00000 -0.00012 -0.00012 2.08591 A13 2.09165 0.00000 0.00000 -0.00001 -0.00001 2.09163 A14 2.09629 -0.00001 0.00000 -0.00009 -0.00009 2.09620 A15 2.09525 0.00001 0.00000 0.00010 0.00010 2.09535 A16 2.09352 0.00000 0.00000 -0.00002 -0.00002 2.09351 A17 2.09537 -0.00001 0.00000 -0.00009 -0.00009 2.09528 A18 2.09429 0.00001 0.00000 0.00011 0.00011 2.09440 A19 1.99313 0.00000 0.00000 -0.00006 -0.00006 1.99307 A20 1.93130 0.00000 0.00000 0.00003 0.00003 1.93133 A21 1.98034 0.00000 0.00000 0.00012 0.00012 1.98046 A22 1.87085 0.00001 0.00000 0.00019 0.00019 1.87104 A23 1.83088 -0.00001 0.00000 -0.00032 -0.00032 1.83055 A24 1.92669 0.00000 0.00000 -0.00013 -0.00013 1.92655 A25 1.92453 0.00000 0.00000 0.00011 0.00011 1.92464 A26 2.03625 -0.00001 0.00000 0.00003 0.00003 2.03628 A27 1.93077 0.00001 0.00000 0.00015 0.00015 1.93092 A28 1.93385 0.00000 0.00000 -0.00006 -0.00006 1.93379 A29 1.78468 0.00000 0.00000 -0.00004 -0.00004 1.78464 A30 1.87087 0.00000 0.00000 0.00002 0.00002 1.87089 A31 1.89840 -0.00001 0.00000 -0.00011 -0.00011 1.89829 A32 1.64959 0.00000 0.00000 -0.00003 -0.00003 1.64956 A33 1.82085 0.00001 0.00000 0.00006 0.00006 1.82091 A34 1.88231 -0.00001 0.00000 -0.00019 -0.00019 1.88212 D1 -0.00508 0.00000 0.00000 -0.00026 -0.00026 -0.00534 D2 3.13159 0.00000 0.00000 -0.00043 -0.00043 3.13115 D3 -3.13928 0.00000 0.00000 -0.00022 -0.00022 -3.13950 D4 -0.00261 0.00000 0.00000 -0.00040 -0.00040 -0.00301 D5 0.00333 0.00000 0.00000 -0.00008 -0.00008 0.00325 D6 -3.13700 0.00000 0.00000 -0.00008 -0.00008 -3.13708 D7 3.13752 0.00000 0.00000 -0.00012 -0.00012 3.13740 D8 -0.00281 0.00000 0.00000 -0.00012 -0.00012 -0.00292 D9 0.00339 0.00000 0.00000 0.00045 0.00045 0.00384 D10 -3.14085 0.00000 0.00000 0.00077 0.00077 -3.14008 D11 -3.13319 0.00000 0.00000 0.00063 0.00063 -3.13256 D12 0.00576 0.00000 0.00000 0.00094 0.00094 0.00671 D13 -1.70087 0.00000 0.00000 -0.00020 -0.00020 -1.70107 D14 0.35158 -0.00001 0.00000 -0.00052 -0.00052 0.35106 D15 2.48050 0.00000 0.00000 -0.00017 -0.00017 2.48032 D16 1.43572 0.00000 0.00000 -0.00038 -0.00038 1.43534 D17 -2.79502 -0.00001 0.00000 -0.00070 -0.00070 -2.79572 D18 -0.66610 0.00000 0.00000 -0.00035 -0.00035 -0.66645 D19 0.00000 0.00000 0.00000 -0.00031 -0.00031 -0.00032 D20 3.13853 0.00000 0.00000 -0.00033 -0.00033 3.13820 D21 -3.13913 0.00000 0.00000 -0.00061 -0.00061 -3.13974 D22 -0.00060 0.00000 0.00000 -0.00062 -0.00062 -0.00122 D23 0.05346 -0.00001 0.00000 -0.00115 -0.00115 0.05231 D24 -1.97609 0.00000 0.00000 -0.00122 -0.00122 -1.97732 D25 2.20022 0.00000 0.00000 -0.00114 -0.00114 2.19908 D26 -3.09072 -0.00001 0.00000 -0.00084 -0.00084 -3.09155 D27 1.16292 0.00000 0.00000 -0.00092 -0.00092 1.16200 D28 -0.94395 0.00000 0.00000 -0.00083 -0.00083 -0.94479 D29 -0.00177 0.00000 0.00000 -0.00003 -0.00003 -0.00179 D30 3.13868 0.00000 0.00000 -0.00004 -0.00004 3.13864 D31 -3.14030 0.00000 0.00000 -0.00001 -0.00001 -3.14031 D32 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D33 0.00010 0.00000 0.00000 0.00023 0.00023 0.00033 D34 3.14043 0.00000 0.00000 0.00022 0.00022 3.14065 D35 -3.14035 0.00000 0.00000 0.00024 0.00024 -3.14011 D36 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D37 0.63287 0.00000 0.00000 0.00060 0.00060 0.63347 D38 2.74172 0.00000 0.00000 0.00078 0.00078 2.74250 D39 -1.54614 0.00000 0.00000 0.00064 0.00064 -1.54550 D40 -1.14271 0.00000 0.00000 0.00004 0.00004 -1.14267 D41 -3.05775 0.00002 0.00000 0.00023 0.00023 -3.05752 D42 1.11227 0.00000 0.00000 -0.00012 -0.00012 1.11215 D43 2.97332 0.00000 0.00000 -0.00010 -0.00010 2.97322 D44 -0.99249 -0.00001 0.00000 -0.00019 -0.00019 -0.99267 D45 0.86857 -0.00001 0.00000 -0.00017 -0.00017 0.86840 D46 -3.00746 0.00000 0.00000 0.00022 0.00022 -3.00724 D47 -1.14641 0.00001 0.00000 0.00024 0.00024 -1.14617 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-5.973588D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-19-1\Freq\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\Title Card Required\\0,1\C,-1.4603405187,-1.3822253533,0.3023639906\C,-0.33 87726984,-0.5537466075,0.491328791\C,-0.460178673,0.8333243869,0.29319 30298\C,-1.7028921315,1.3695035026,-0.0868278335\C,-2.8102486313,0.542 3454855,-0.2680371661\C,-2.6877542623,-0.8386965741,-0.0725810885\H,-1 .369174982,-2.456405866,0.457348384\H,-1.8044746187,2.4440638728,-0.23 92205303\H,-3.768501199,0.9687516624,-0.5597872121\H,-3.5516581804,-1. 4871710743,-0.2124375277\O,1.94844972,1.2498815808,0.7903868176\C,0.95 37228595,-1.1597075914,0.9035046817\H,1.0940361567,-1.0740788782,2.002 8309973\H,1.0193106583,-2.2412306394,0.69234553\C,0.6784830248,1.80525 81379,0.4683220035\H,0.4888101218,2.48020118,1.3348004338\H,0.81267568 37,2.4242242952,-0.4442274195\O,3.55632068,-0.6849790318,0.5856104338\ S,2.2752809507,-0.2624852281,0.0222307549\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-0.072225\RMSD=1.249e-09\RMSF=2.089e-05\ZeroPoint=0.135284\ Thermal=0.1448861\Dipole=-1.7793851,-0.0122999,-0.8202411\DipoleDeriv= -0.2749358,0.1176544,-0.0018962,-0.0143548,-0.2710667,0.0031817,-0.016 7647,0.0269795,-0.2224004,0.4673891,-0.1354662,0.0642839,-0.4022073,-0 .0080638,-0.0409342,0.2320872,-0.0282522,0.1728893,-0.2188,0.0653322,- 0.0390181,0.2716347,-0.0318509,0.0844477,-0.0608228,0.0497547,-0.10643 72,-0.0358203,0.0299231,0.0281477,-0.0086877,-0.2091389,0.0088102,0.02 8087,0.0214078,-0.1332325,-0.3222227,0.0133318,-0.0313854,-0.0225931,- 0.2322023,-0.008531,-0.0356715,0.011409,-0.1913929,-0.1961237,-0.10851 39,-0.0092901,-0.0257691,-0.0534241,-0.004521,-0.0273218,-0.0397264,-0 .1136189,0.0914586,-0.0064992,-0.0174125,0.0217814,0.2977046,-0.019334 4,-0.0177486,-0.0202917,0.1606711,0.0909389,-0.0367532,-0.0106203,-0.0 521711,0.2797033,-0.0240949,-0.0071612,-0.0236352,0.1488577,0.2949954, -0.0774809,0.0386751,-0.0971524,0.1183957,-0.017112,0.0469843,-0.01477 01,0.1692868,0.2470739,0.1044413,0.0090684,0.1257083,0.1605769,0.02642 7,0.0103674,0.0247861,0.1484731,-0.9349143,0.3782107,-0.0377773,0.2827 521,-0.928924,0.0891309,0.040642,-0.2238049,-0.4776615,-1.015806,-0.03 97243,-0.0996291,0.0302899,-0.6448527,0.0237834,0.1114187,0.2641622,-0 .8554197,0.1428123,-0.0288193,0.0406241,-0.0261979,0.1764033,0.0140813 ,-0.0190627,-0.0589218,0.3389853,0.1384126,-0.0343872,0.0124229,0.0286 559,0.3087183,-0.0157314,0.0354836,-0.0129381,0.2094578,0.655819,-0.24 87627,0.1256264,-0.1370091,-0.1429077,-0.1367092,0.160573,-0.2678967,- 0.1626727,0.0259835,0.0677528,-0.0038799,0.026975,0.1688157,0.0510845, -0.0325556,0.1261657,0.2035932,0.0099277,0.0174735,-0.035514,0.0271929 ,0.1530167,-0.0246838,-0.0364711,-0.0445057,0.1309891,-1.1392286,0.250 8547,0.2343679,0.2465614,-0.6066512,-0.0561923,-0.488917,0.1634098,-0. 6726702,1.97306,-0.3283999,-0.2667925,-0.275361,1.4657031,0.0469283,0. 076968,0.0467239,1.2523012\Polar=138.3865659,-4.2941566,106.1993598,14 .7834151,-5.3606877,38.5004539\HyperPolar=-294.0202564,94.8203417,-0.6 441643,-152.5602978,-166.3908912,19.786287,-95.070288,-20.2715238,10.6 747444,2.6338559\PG=C01 [X(C8H8O2S1)]\NImag=0\\0.63060651,0.00023978,0 .59772021,0.12445262,-0.05444280,0.17775244,-0.21505710,-0.15915694,-0 .01883119,0.65241284,-0.04036198,-0.16869340,0.00117102,-0.00122724,0. 65467824,-0.03275302,-0.02778615,-0.06961902,0.12652712,-0.05986776,0. 20091885,0.06211945,-0.01755744,0.01687382,-0.08902247,-0.04337202,-0. 00302302,0.62711579,-0.11762250,-0.05929393,-0.02184158,0.07413979,-0. 29598570,0.04657802,0.02109772,0.67270512,0.02849766,0.00262299,0.0116 7320,-0.01622762,0.01679348,-0.06984463,0.11762591,-0.05597528,0.19511 801,-0.10874509,-0.01176411,-0.02556163,0.03379097,0.13883912,-0.00903 026,-0.24975941,0.01557882,-0.04898208,0.62859403,-0.01322832,-0.01000 828,-0.00265897,0.03580891,-0.02083041,0.01298241,0.13289166,-0.124915 43,0.04047617,0.03702006,0.60501699,-0.02548201,-0.00206011,-0.0090480 7,0.00332488,0.03813603,0.00099308,-0.06282533,0.01129474,-0.08146861, 0.11865750,-0.04604691,0.17704143,0.03515896,0.03779083,0.00269079,-0. 02534054,-0.04118661,-0.00027974,-0.08585502,0.03097945,-0.02715825,-0 .24367168,-0.17535613,-0.02430790,0.59857155,0.14281871,-0.02382325,0. 04002857,-0.04298446,-0.09830032,-0.00030077,-0.07304003,0.09480306,-0 .02893794,-0.04830836,-0.17734962,0.00150706,0.03306455,0.64045550,-0. 00985059,0.01309107,0.00239008,-0.00044489,0.00095346,-0.00329987,-0.0 1443127,-0.00285210,0.00200944,-0.03968697,-0.03093612,-0.07047491,0.1 1173184,-0.05105757,0.17471260,-0.27781567,0.14309014,-0.07074481,-0.0 8632660,-0.06954016,-0.01566761,-0.04165003,0.04714815,-0.01502486,0.0 6346378,-0.01788122,0.01665829,-0.09594887,-0.04646093,-0.00209530,0.6 0629326,0.01539801,-0.13103564,0.01163681,0.03539978,0.09674292,-0.001 75663,0.05014274,-0.07528393,0.02149819,-0.12331139,-0.06368482,-0.023 08202,0.08273158,-0.30853484,0.04982663,-0.00886649,0.63082747,-0.0558 7959,0.04427293,-0.08345067,-0.02739688,-0.02861188,0.00093573,-0.0157 7285,0.02047570,-0.00938964,0.02914141,0.00389713,0.01320120,-0.017527 46,0.01719842,-0.07190730,0.11836760,-0.06066565,0.17907630,-0.0355733 8,0.01507513,-0.00033115,-0.00275729,-0.02670124,0.00112762,-0.0017960 2,-0.00125169,-0.00169385,0.00010435,-0.00009984,0.00002760,-0.0023008 6,0.00069118,-0.00206054,-0.01006616,0.02893396,-0.00749749,0.05517317 ,0.01518411,-0.21438768,0.02507167,-0.01347585,-0.02968124,0.00059823, -0.00156285,-0.00108778,0.00043212,-0.00022005,0.00065401,-0.00015212, 0.00101900,0.00014646,0.00093232,0.01554779,-0.02152222,0.00722429,-0. 01675505,0.26625247,-0.00026867,0.02504737,-0.04453990,-0.00057209,-0. 00249098,0.00610870,-0.00162724,0.00041458,0.00465383,0.00010070,-0.00 006351,0.00010548,-0.00210624,0.00074520,0.00493389,-0.00591390,0.0106 4571,0.00282537,0.01002568,-0.03391371,0.02987857,0.00020163,0.0000336 5,0.00002728,-0.00217046,0.00010973,-0.00197785,-0.01050319,0.02908658 ,-0.00749964,-0.03594504,0.01742587,-0.00051002,-0.00260245,-0.0262666 3,0.00095942,-0.00191211,-0.00148236,-0.00170782,-0.00004815,0.0000469 7,0.00018915,0.05639947,-0.00021381,0.00064889,-0.00008540,0.00124168, -0.00035495,0.00092164,0.01520282,-0.01956452,0.00702627,0.01714641,-0 .21342434,0.02454538,-0.01249807,-0.03163773,0.00129637,-0.00173914,-0 .00082975,0.00029984,0.00004297,-0.00024953,-0.00005785,-0.01908196,0. 26514740,0.00014204,-0.00005976,0.00012650,-0.00205701,0.00067734,0.00 468318,-0.00603326,0.01043025,0.00303273,-0.00033595,0.02463957,-0.044 98281,-0.00070945,-0.00225619,0.00595082,-0.00171834,0.00046374,0.0050 9803,0.00019231,-0.00006099,-0.00077314,0.01053755,-0.03340056,0.03001 852,0.00053989,-0.00008655,-0.00111553,0.00005803,0.00031908,-0.000293 09,-0.00117005,-0.00223005,-0.00134491,-0.03771899,-0.00072165,-0.0107 8874,-0.17806670,0.06420122,-0.04197692,-0.00574571,0.01346118,-0.0044 7206,0.00000250,0.00014227,0.00005254,-0.00026228,-0.00058534,0.000333 11,0.22181095,-0.00032175,-0.00307023,0.00089525,-0.00001194,-0.000003 93,0.00012647,-0.00155427,-0.00107898,0.00033396,-0.01465553,0.0056259 5,-0.00370629,0.06415158,-0.06271469,0.01865396,0.02739261,-0.02540528 ,0.01057873,0.00044183,-0.00018018,0.00009802,-0.00088575,0.00030799,- 0.00041627,-0.07450696,0.08694277,-0.00111594,0.00095126,0.00474132,-0 .00007064,0.00017096,0.00019226,-0.00149864,0.00021548,0.00510945,-0.0 0908973,-0.00021370,0.00304229,-0.04199485,0.01867193,-0.05423337,-0.0 0610770,0.00706794,0.00317884,0.00002985,0.00001490,-0.00029508,0.0003 7048,-0.00033855,-0.00118438,0.05877594,-0.02629014,0.04140023,-0.0382 3782,-0.01016726,-0.00985973,-0.00189197,0.00153701,-0.00206639,0.0004 4137,-0.00006720,-0.00002996,0.00021885,0.00028661,-0.00126805,0.00084 071,-0.00879627,-0.00021456,-0.15089115,-0.08726412,-0.01691557,-0.000 51672,0.00049312,0.00014441,0.00009585,-0.00006097,0.00012358,0.000771 03,0.00033714,0.00044218,0.18966535,0.00403979,0.00680261,0.00083430,0 .00056007,-0.00043226,0.00093772,0.00026156,0.00014853,0.00000086,0.00 046729,-0.00295340,0.00109259,-0.02297422,-0.03416606,-0.00102626,-0.0 8714174,-0.09994217,-0.01500163,0.00078465,0.00066241,-0.00004022,-0.0 0036547,-0.00031122,-0.00010082,0.00004597,-0.00069634,-0.00004181,0.1 0392648,0.13075983,-0.01150775,-0.00271686,0.00299369,-0.00203214,0.00 117470,0.00510063,0.00002461,-0.00005255,0.00022961,-0.00131184,0.0010 4130,0.00473802,0.00150846,0.00255279,0.00583209,-0.01697319,-0.015040 48,-0.04457817,0.00011117,-0.00011785,-0.00128910,0.00016444,-0.000018 05,-0.00033176,0.00047617,0.00003241,-0.00102624,0.02937149,0.01336551 ,0.02947119,0.00139565,-0.00066488,0.00026080,-0.00344842,0.00370582,- 0.00193365,-0.04619227,0.00149183,-0.00943877,-0.00229612,-0.00361631, -0.00022342,-0.00121567,-0.00025185,-0.00041584,-0.00064884,0.00020608 ,-0.00017992,-0.00022013,0.00035382,-0.00003334,0.00036354,-0.00041300 ,0.00017841,0.00006853,-0.00029528,0.00008077,0.00035609,0.00023624,0. 00009885,0.31931851,-0.00186681,0.00048758,-0.00056451,0.00408986,-0.0 0261994,0.00248398,-0.00909416,0.00821903,-0.00328112,-0.00100202,-0.0 0002923,-0.00022830,-0.00041940,0.00095455,-0.00022390,0.00069456,-0.0 0007122,0.00016608,0.00027451,-0.00002061,0.00007015,-0.00044511,-0.00 027498,-0.00007735,0.00014466,-0.00005682,0.00004985,-0.00018687,-0.00 009083,-0.00004704,-0.12233467,0.25872139,-0.00077350,0.00003525,-0.00 037450,0.00131962,-0.00094855,0.00099877,-0.00976131,0.00019506,0.0009 5765,-0.00066556,-0.00061257,0.00024174,-0.00013401,0.00055802,-0.0000 4634,0.00036992,-0.00028101,0.00009633,0.00010270,0.00005286,-0.000054 49,0.00001105,-0.00004069,-0.00010287,0.00006246,-0.00005297,-0.000021 07,-0.00003285,-0.00000667,-0.00001308,0.07173160,0.04378463,0.0955047 7,-0.04915956,0.00010882,-0.01588427,-0.20230936,0.06759909,-0.0430738 6,-0.01078442,0.02065710,-0.00629424,0.00110529,0.00057147,-0.00149376 ,-0.00032881,0.00161595,-0.00037339,-0.00000748,-0.00390908,-0.0008708 9,-0.00122573,0.00012706,0.00012823,-0.00018194,-0.00043854,0.00012361 ,0.00049315,-0.00018817,0.00043403,-0.00021888,0.00059765,0.00008167,0 .00782451,-0.01343405,-0.00531823,0.42639206,-0.00874086,0.00867012,-0 .00256763,0.07763136,-0.08931778,0.01948976,0.02968677,-0.02599139,0.0 1199995,-0.00142596,-0.00269438,0.00083499,0.00073760,0.00079906,0.000 10640,-0.00148122,-0.00100593,0.00032333,-0.00025337,-0.00103483,-0.00 018069,0.00053906,-0.00010199,0.00005559,-0.00016711,0.00010877,-0.000 18035,-0.00036725,0.00003867,-0.00012906,-0.00998237,-0.02622193,0.004 44396,-0.05932669,0.42229009,-0.01366862,-0.00119005,0.00339992,-0.049 22867,0.01921313,-0.07147418,-0.00637367,0.01026153,0.00152844,-0.0007 9500,0.00010284,0.00483932,-0.00055495,0.00050902,-0.00007294,-0.00054 770,-0.00010695,0.00498439,-0.00000829,0.00014918,-0.00193177,0.000138 33,-0.00005118,-0.00042358,0.00045229,-0.00021400,-0.00075369,0.000122 17,0.00001158,-0.00048820,-0.00586340,-0.00115739,0.01038686,0.0538893 6,-0.00059073,0.36101646,-0.00112964,0.00036473,0.00008981,-0.01243948 ,0.00453229,-0.02748379,-0.00049641,0.00017105,-0.00033376,-0.00022520 ,-0.00000684,0.00073263,-0.00002628,-0.00004218,0.00002900,-0.00022716 ,0.00006018,0.00067723,-0.00001708,-0.00002828,-0.00036649,0.00001542, 0.00004527,-0.00006051,0.00001020,-0.00000904,-0.00013425,-0.00002229, -0.00003364,-0.00009484,-0.00007044,0.00101140,-0.00091160,-0.03364160 ,-0.00100653,-0.02040973,0.04639031,0.00033172,-0.00033710,0.00022380, 0.00579717,0.00348755,0.01044843,0.00054777,-0.00079516,0.00022785,-0. 00012346,-0.00004031,-0.00029558,0.00000151,-0.00001624,-0.00001545,0. 00008589,-0.00004515,-0.00022607,-0.00022349,0.00015543,-0.00006238,-0 .00001670,-0.00000677,0.00005228,0.00001346,-0.00000901,0.00004440,0.0 0004327,0.00002737,0.00001899,0.00121545,0.00063424,-0.00171772,0.0000 0056,-0.03235279,-0.01463288,0.00055667,0.03621361,0.00025349,0.000153 00,-0.00032696,-0.01858689,0.00569211,-0.01685486,0.00037858,-0.000063 85,0.00008312,-0.00020890,-0.00008943,0.00011446,0.00019744,-0.0000133 8,0.00001550,-0.00005465,0.00009882,0.00015526,-0.00003077,-0.00013567 ,0.00008320,0.00001373,0.00005856,0.00002545,-0.00008664,0.00003915,-0 .00003501,-0.00005265,-0.00006342,0.00002869,0.00037858,-0.00191701,-0 .00112142,-0.02343432,-0.01591309,-0.20628753,0.02947787,0.01151784,0. 25530756,-0.00209667,0.00091606,-0.00043012,-0.00783243,0.02800949,0.0 0168273,-0.00239315,0.00099091,-0.00089786,0.00007859,0.00042271,-0.00 034142,0.00003018,-0.00003689,0.00001794,0.00015649,-0.00003454,-0.000 07879,-0.00097322,-0.00029326,-0.00011557,-0.00009486,0.00006651,-0.00 001549,-0.00004227,0.00001149,0.00001707,-0.00000878,-0.00003560,0.000 00992,-0.00142630,-0.00177356,0.00099959,-0.03557958,0.00579899,0.0010 6474,0.00448918,-0.00140480,-0.00159103,0.04766342,0.00044413,-0.00012 714,-0.00006882,0.01657035,-0.02071499,0.00112927,0.00051964,0.0000547 6,-0.00006550,0.00003147,-0.00017104,0.00015092,-0.00018277,-0.0000019 1,-0.00004775,-0.00018101,-0.00017180,0.00015717,-0.00000105,0.0005314 1,-0.00008370,0.00002156,-0.00002568,0.00000268,0.00008859,-0.00004300 ,0.00000003,0.00001798,0.00009409,-0.00001331,-0.00119594,0.00018676,0 .00106488,0.01155420,-0.20753358,-0.03574706,-0.00007338,-0.00713108,- 0.01038850,-0.01545632,0.25610725,-0.00012407,0.00040269,-0.00013765,- 0.00332309,0.00695680,0.00401783,-0.00098278,-0.00007238,0.00019437,-0 .00009520,0.00024523,-0.00014525,0.00014936,-0.00001643,0.00003692,-0. 00002862,-0.00005599,-0.00010828,-0.00010970,-0.00011784,0.00039797,-0 .00003656,0.00002758,-0.00001038,-0.00006268,0.00002743,0.00000966,-0. 00002268,-0.00000449,0.00004136,0.00058425,0.00166261,-0.00055391,0.00 204431,-0.03631001,-0.03759312,-0.00080970,-0.02074435,-0.01066332,-0. 00167359,0.03902251,0.04151624,-0.00123773,0.00122521,-0.00181742,0.00 319240,-0.01607314,0.00289640,-0.13911059,-0.08543097,-0.01228587,-0.0 4530550,-0.01137788,-0.01152787,-0.00029782,0.00323715,-0.00151439,0.0 0126472,-0.00089800,0.00041507,0.00026743,-0.00021787,0.00018573,-0.00 254620,0.00099929,-0.00043515,-0.00038834,-0.00008070,-0.00003462,-0.0 0040462,-0.00022480,0.00011577,-0.20375425,0.06646911,-0.06011109,-0.0 0674787,-0.00239910,-0.00011455,0.00068774,0.00037514,-0.00047881,-0.0 0000463,0.00027307,0.00036847,0.46965972,0.00130178,-0.00196178,0.0012 3275,-0.02321925,-0.03594030,-0.00153611,-0.07744855,-0.13119792,-0.01 016261,-0.00695105,0.00683328,-0.00207685,0.00206942,0.00020196,0.0011 5988,-0.00045427,-0.00047120,-0.00007078,-0.00041283,-0.00019203,-0.00 013716,0.00103148,0.00003151,0.00002987,0.00018200,0.00018138,-0.00002 416,0.00018795,0.00012438,-0.00007566,0.07141388,-0.07880040,0.0143856 3,-0.00029486,-0.00160598,0.00084319,-0.00011257,-0.00042009,-0.000005 05,-0.00009461,0.00005277,-0.00023527,0.00924115,0.44053211,-0.0016317 2,0.00149003,0.00500954,0.00261770,0.00044711,0.00506662,-0.01074097,- 0.01255767,-0.06078027,-0.01192758,-0.00255278,0.00204762,-0.00136765, 0.00114574,0.00433295,0.00001975,-0.00014894,0.00008089,0.00023475,-0. 00007935,-0.00034973,-0.00048922,-0.00010243,-0.00147617,-0.00002817,- 0.00006704,-0.00026665,0.00018233,-0.00011009,-0.00081861,-0.05735468, 0.01591029,-0.04829296,-0.00072824,-0.00030996,0.00151796,-0.00032574, 0.00003538,-0.00024982,0.00031749,0.00018275,-0.00020564,0.02633639,0. 00207959,0.38812109,-0.00027204,-0.00015289,0.00059804,-0.00114311,-0. 00018663,-0.00057004,-0.00083547,-0.01639780,-0.01342395,-0.00141647,- 0.00072284,-0.00053897,0.00017354,0.00034327,0.00029062,0.00002408,-0. 00027399,0.00002929,-0.00004584,-0.00001730,-0.00004242,-0.00026342,-0 .00010433,-0.00035196,0.00000899,-0.00000812,-0.00004256,0.00006140,0. 00002884,-0.00005658,-0.02215129,0.02978867,0.01576145,0.00056946,-0.0 0009319,-0.00038681,-0.00000567,0.00000365,-0.00000821,-0.00008947,-0. 00003268,0.00003567,-0.03257305,0.01351514,0.02034023,0.05806652,-0.00 032990,-0.00013528,0.00054033,-0.00073334,-0.00025224,-0.00006301,-0.0 1062907,-0.02139495,-0.02007904,-0.00016665,-0.00039849,-0.00024740,-0 .00009319,0.00013882,0.00053591,0.00022635,-0.00003493,0.00008058,-0.0 0000505,-0.00004659,-0.00003927,0.00003345,0.00023643,-0.00018115,-0.0 0003354,0.00003631,-0.00003798,-0.00004729,-0.00006439,-0.00010866,0.0 2157987,-0.01868923,-0.01215572,-0.00027755,0.00056140,0.00000775,0.00 000762,-0.00014287,0.00002358,0.00004334,-0.00003165,-0.00000525,0.015 53973,-0.09130805,-0.07849557,-0.02665604,0.12517676,-0.00006893,0.000 06630,-0.00004641,0.00021706,0.00028228,-0.00009346,-0.00686248,-0.012 58351,-0.00450634,-0.00036629,-0.00012315,-0.00021547,0.00012061,-0.00 003781,-0.00000019,0.00009855,0.00002211,0.00001181,0.00000227,-0.0000 3404,0.00004394,-0.00034076,0.00007840,-0.00002234,-0.00004219,0.00005 613,0.00001155,-0.00005420,-0.00003472,0.00000484,0.00813444,-0.003207 56,0.00421098,0.00030311,0.00014710,-0.00065573,-0.00003159,0.00009897 ,0.00024542,-0.00002226,-0.00006965,0.00006150,0.02236069,-0.08182221, -0.14017597,-0.02720779,0.10539190,0.16399599,-0.00007143,-0.00040439, -0.00051863,-0.00129623,-0.00023894,-0.00019442,-0.00831433,-0.0195425 3,0.01418262,-0.00197032,-0.00101634,0.00004896,0.00027835,0.00034101, -0.00013493,0.00012364,-0.00027298,0.00006971,-0.00006292,-0.00001834, 0.00000434,-0.00069321,0.00002064,0.00006206,0.00000157,0.00000493,0.0 0002431,0.00000922,0.00002522,0.00004750,-0.01525082,0.02432258,-0.021 42117,0.00033756,0.00034485,0.00023003,-0.00008796,-0.00000011,0.00004 184,0.00002603,0.00000116,-0.00005242,-0.03257184,-0.01545988,0.024258 18,0.00334668,-0.00099951,0.00490208,0.05660860,-0.00000518,-0.0004530 6,-0.00056518,-0.00128165,0.00000685,-0.00015961,-0.01759990,-0.020317 75,0.01639873,-0.00033046,-0.00044242,0.00034359,0.00013718,0.00000534 ,-0.00053386,0.00022818,-0.00001761,0.00005706,-0.00005302,-0.00002251 ,0.00002920,-0.00010084,0.00026686,0.00015703,-0.00002681,0.00002777,0 .00002235,-0.00008278,-0.00003217,0.00008754,0.01401238,-0.01304585,0. 01832953,-0.00001182,0.00026785,-0.00019485,0.00004602,-0.00005088,0.0 0005373,-0.00001951,-0.00004641,0.00004339,-0.01167195,-0.08206917,0.0 7426487,0.00141568,0.00661496,-0.00724249,0.01396947,0.11087929,0.0000 7472,-0.00020673,-0.00008154,-0.00069517,-0.00008900,-0.00031843,0.005 94766,0.00656440,0.00099532,-0.00000053,-0.00025171,0.00008632,-0.0000 4049,0.00013002,-0.00004757,-0.00004490,-0.00008722,-0.00000553,-0.000 04118,0.00002550,0.00000811,0.00016323,-0.00004686,0.00019453,0.000017 67,-0.00004546,0.00003863,0.00004557,0.00003533,0.00001978,-0.01468344 ,0.01333774,-0.00983487,0.00027581,-0.00017227,0.00000012,-0.00000853, 0.00000133,-0.00000943,-0.00000307,0.00001138,0.00000257,0.02186574,0. 07760201,-0.15004608,0.00531060,0.00542435,-0.02280641,-0.01791191,-0. 10272755,0.18128971,-0.00139600,0.00005543,-0.00059408,0.00058684,-0.0 0350302,0.00333540,-0.00031846,0.00020208,-0.00055480,0.00013717,-0.00 005650,-0.00005152,-0.00058353,0.00010249,-0.00021916,-0.00018776,-0.0 0016782,-0.00022521,0.00008882,0.00044769,0.00010841,0.00004472,-0.000 25443,0.00011312,0.00035340,-0.00017171,0.00016222,0.00019536,0.000238 29,0.00007080,-0.01754615,0.01658469,-0.00268229,-0.03222790,-0.001434 31,-0.00457035,0.00065242,0.00075525,-0.00272208,-0.00058659,0.0020992 1,0.00099539,0.00518361,0.00287543,0.00471946,-0.00148100,0.00012284,- 0.00091392,-0.00026232,-0.00033342,0.00047999,0.38781831,0.00004874,0. 00043516,0.00014707,-0.00237799,-0.00002594,0.00025433,-0.00027064,-0. 00021437,0.00012605,0.00012782,0.00016060,-0.00005283,0.00015933,-0.00 000322,0.00006177,0.00001203,0.00005528,-0.00002349,0.00006383,-0.0002 3037,0.00000421,-0.00006782,0.00001930,-0.00003767,-0.00009302,0.00004 878,-0.00002962,-0.00009415,-0.00008419,-0.00003765,0.01908723,-0.0103 5452,0.00565528,-0.00597581,0.00563888,-0.00493745,0.00130616,-0.00042 469,0.00038814,0.00111041,-0.00112780,0.00007293,-0.00235339,-0.003401 33,-0.00317613,0.00108168,-0.00041111,0.00064506,0.00041112,-0.0000833 4,-0.00027392,-0.11747523,0.06004074,-0.00028510,-0.00045191,-0.000048 47,0.00343572,0.00001368,-0.00004931,-0.00007576,0.00015211,-0.0002446 4,-0.00013849,-0.00005864,0.00009436,-0.00023352,0.00014660,-0.0000369 5,0.00006772,-0.00006235,0.00007457,0.00001780,0.00018910,-0.00011868, 0.00002975,-0.00011334,-0.00003708,0.00016429,-0.00007897,0.00001560,0 .00011839,0.00008239,-0.00000270,0.00093220,0.00544561,0.00985885,0.00 410405,-0.00393372,0.01541002,-0.00260708,-0.00062884,-0.00118425,-0.0 0063950,0.00107524,-0.00062227,0.00184201,-0.00127791,0.00201803,-0.00 028466,-0.00012576,-0.00037124,0.00046931,-0.00052811,-0.00003008,0.14 070718,-0.04826083,0.08015192,0.00076506,0.00105497,0.00069360,-0.0390 0288,-0.00225862,0.00277981,-0.00147158,0.00099726,0.00088391,-0.00044 399,-0.00034396,-0.00009113,0.00118661,-0.00022486,0.00038871,0.000104 42,0.00014401,-0.00017520,-0.00003299,-0.00077309,0.00010708,0.0001029 2,0.00062376,-0.00008836,-0.00072386,0.00034945,-0.00024778,-0.0004629 1,-0.00043621,-0.00010446,-0.01510682,0.00718007,0.01145600,-0.0643075 9,-0.02805926,0.04662224,-0.00385573,-0.00795960,0.01651337,-0.0013157 2,-0.01449825,0.00314406,-0.01531465,0.02262942,0.00556750,-0.00197362 ,0.00241863,-0.00022813,-0.00015063,0.00170844,-0.00075176,-0.34047184 ,0.10529913,-0.14762435,0.48247576,0.00287997,-0.00143765,0.00101268,- 0.00676838,0.00824185,-0.00448085,0.00178181,0.00118768,0.00056525,-0. 00095787,-0.00134846,0.00004347,-0.00012885,-0.00095357,0.00007477,-0. 00067755,0.00042655,-0.00013064,-0.00055118,0.00025354,0.00001508,0.00 038405,0.00012301,0.00008245,-0.00014749,-0.00002098,-0.00005267,0.000 30464,0.00011556,0.00008395,0.00545258,-0.11893070,-0.07268920,-0.0189 7311,-0.05051645,0.02772578,-0.00678932,0.00125439,0.01056446,-0.01822 129,-0.01990115,0.00910070,0.03336796,-0.02058958,0.00204312,-0.001530 74,0.00014518,-0.00163354,-0.00148807,-0.00148720,0.00076914,0.0999155 6,-0.05004041,0.04841696,-0.08785627,0.25348479,-0.00001326,0.00078139 ,-0.00041436,0.00202483,0.00032866,0.00254245,-0.00084011,-0.00058553, 0.00064656,0.00029230,0.00022315,-0.00020757,0.00001660,-0.00057068,-0 .00009208,-0.00065888,0.00002543,-0.00027859,-0.00009870,-0.00007875,0 .00031243,-0.00004207,0.00000041,0.00021346,-0.00012357,0.00002958,0.0 0007593,-0.00003296,0.00006970,0.00008632,0.00774649,-0.07220497,-0.06 183961,0.03609010,0.02288804,-0.08340658,0.02257050,0.01565370,-0.0193 2581,0.00169979,0.00368743,0.00376132,0.01193475,0.00009128,-0.0055355 6,0.00054769,-0.00046590,0.00030806,-0.00410733,0.00216500,0.00054511, -0.13815430,0.04947402,-0.10487558,0.06114740,-0.02151384,0.26748287\\ -0.00004204,-0.00001756,-0.00000295,0.00002012,0.00006585,-0.00000053, -0.00001279,-0.00002442,-0.00000718,-0.00002651,-0.00001517,-0.0000065 8,0.00002010,0.00002215,0.00000584,0.00002100,-0.00001372,0.00000408,0 .00000156,0.00000335,0.00000060,0.00000856,-0.00000372,-0.00000142,0.0 0000046,-0.00000690,-0.00000155,-0.00000418,0.00000550,0.00000105,-0.0 0000221,-0.00006003,-0.00002923,0.00003002,-0.00001809,0.00002459,-0.0 0000932,0.00001092,-0.00001089,-0.00000231,0.00000585,-0.00001908,0.00 003442,-0.00000126,-0.00000483,-0.00000523,-0.00000248,0.00001011,-0.0 0000290,-0.00000759,0.00000396,-0.00002937,0.00002130,-0.00002064,0.00 000063,0.00003601,0.00005465\\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:44:03 2017.