Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10041000/Gau-58785.inp" -scrdir="/home/scan-user-1/run/10041000/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 58786. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.491098.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -1.70998 -1.55642 0.03629 C -0.63455 -0.6766 0.24111 C -0.86588 0.71342 0.2313 C -2.1603 1.20716 0.02846 C -3.2258 0.32459 -0.16209 C -2.99806 -1.05616 -0.16225 H -1.5416 -2.63163 0.03798 H -2.33741 2.28205 0.01573 H -4.2319 0.71079 -0.3154 H -3.82878 -1.7435 -0.31739 O 1.32439 1.2601 -0.54702 C 0.73133 -1.19703 0.49002 H 0.97305 -1.14678 1.57428 H 0.83496 -2.26653 0.22978 C 0.30494 1.64253 0.3841 H 0.71749 1.64095 1.41108 H 0.08014 2.68673 0.08689 O 3.15663 -0.2417 0.46401 S 2.01529 -0.27009 -0.45227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 estimate D2E/DX2 ! ! R2 R(1,6) 1.396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! ! R4 R(2,3) 1.4092 estimate D2E/DX2 ! ! R5 R(2,12) 1.4827 estimate D2E/DX2 ! ! R6 R(3,4) 1.4002 estimate D2E/DX2 ! ! R7 R(3,15) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.3966 estimate D2E/DX2 ! ! R9 R(4,8) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3994 estimate D2E/DX2 ! ! R11 R(5,9) 1.0885 estimate D2E/DX2 ! ! R12 R(6,10) 1.0893 estimate D2E/DX2 ! ! R13 R(11,15) 1.4327 estimate D2E/DX2 ! ! R14 R(11,19) 1.6816 estimate D2E/DX2 ! ! R15 R(12,13) 1.112 estimate D2E/DX2 ! ! R16 R(12,14) 1.1056 estimate D2E/DX2 ! ! R17 R(12,19) 1.8427 estimate D2E/DX2 ! ! R18 R(15,16) 1.1067 estimate D2E/DX2 ! ! R19 R(15,17) 1.1087 estimate D2E/DX2 ! ! R20 R(18,19) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1833 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0129 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8028 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.42 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.6624 estimate D2E/DX2 ! ! A6 A(3,2,12) 119.9088 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0402 estimate D2E/DX2 ! ! A8 A(2,3,15) 118.7739 estimate D2E/DX2 ! ! A9 A(4,3,15) 121.1368 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1477 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9934 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.8586 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9582 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0107 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.0304 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2462 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.854 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.8998 estimate D2E/DX2 ! ! A19 A(15,11,19) 119.9102 estimate D2E/DX2 ! ! A20 A(2,12,13) 110.3697 estimate D2E/DX2 ! ! A21 A(2,12,14) 112.7294 estimate D2E/DX2 ! ! A22 A(2,12,19) 112.3004 estimate D2E/DX2 ! ! A23 A(13,12,14) 104.6462 estimate D2E/DX2 ! ! A24 A(13,12,19) 108.9292 estimate D2E/DX2 ! ! A25 A(14,12,19) 107.5133 estimate D2E/DX2 ! ! A26 A(3,15,11) 108.865 estimate D2E/DX2 ! ! A27 A(3,15,16) 112.5794 estimate D2E/DX2 ! ! A28 A(3,15,17) 113.4003 estimate D2E/DX2 ! ! A29 A(11,15,16) 109.7218 estimate D2E/DX2 ! ! A30 A(11,15,17) 102.795 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.006 estimate D2E/DX2 ! ! A32 A(11,19,12) 101.5525 estimate D2E/DX2 ! ! A33 A(11,19,18) 109.7515 estimate D2E/DX2 ! ! A34 A(12,19,18) 103.4697 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6117 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 178.313 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.756 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -1.3192 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1698 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.8017 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.8028 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.1687 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.4663 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -177.0168 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -178.4666 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 4.0503 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -101.4034 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 15.2099 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 136.8412 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 77.5161 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -165.8707 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -44.2393 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.1218 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.6744 estimate D2E/DX2 ! ! D21 D(15,3,4,5) 177.5443 estimate D2E/DX2 ! ! D22 D(15,3,4,8) -2.2518 estimate D2E/DX2 ! ! D23 D(2,3,15,11) 50.1723 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -71.7186 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 163.9303 estimate D2E/DX2 ! ! D26 D(4,3,15,11) -127.2822 estimate D2E/DX2 ! ! D27 D(4,3,15,16) 110.827 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -13.5241 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.5681 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.742 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.2283 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.4616 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4234 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.6052 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.8867 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0847 estimate D2E/DX2 ! ! D37 D(19,11,15,3) -60.9698 estimate D2E/DX2 ! ! D38 D(19,11,15,16) 62.6401 estimate D2E/DX2 ! ! D39 D(19,11,15,17) 178.5006 estimate D2E/DX2 ! ! D40 D(15,11,19,12) 20.8319 estimate D2E/DX2 ! ! D41 D(15,11,19,18) -88.1946 estimate D2E/DX2 ! ! D42 D(2,12,19,11) 30.213 estimate D2E/DX2 ! ! D43 D(2,12,19,18) 144.0192 estimate D2E/DX2 ! ! D44 D(13,12,19,11) -92.3603 estimate D2E/DX2 ! ! D45 D(13,12,19,18) 21.4459 estimate D2E/DX2 ! ! D46 D(14,12,19,11) 154.7775 estimate D2E/DX2 ! ! D47 D(14,12,19,18) -91.4163 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.709978 -1.556424 0.036290 2 6 0 -0.634546 -0.676601 0.241112 3 6 0 -0.865875 0.713420 0.231304 4 6 0 -2.160295 1.207158 0.028462 5 6 0 -3.225799 0.324591 -0.162088 6 6 0 -2.998061 -1.056161 -0.162253 7 1 0 -1.541595 -2.631629 0.037981 8 1 0 -2.337408 2.282049 0.015733 9 1 0 -4.231900 0.710789 -0.315402 10 1 0 -3.828782 -1.743502 -0.317385 11 8 0 1.324390 1.260095 -0.547019 12 6 0 0.731328 -1.197029 0.490024 13 1 0 0.973054 -1.146782 1.574280 14 1 0 0.834960 -2.266527 0.229784 15 6 0 0.304939 1.642529 0.384099 16 1 0 0.717490 1.640954 1.411082 17 1 0 0.080143 2.686730 0.086891 18 8 0 3.156625 -0.241695 0.464008 19 16 0 2.015292 -0.270093 -0.452268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404491 0.000000 3 C 2.429554 1.409173 0.000000 4 C 2.800041 2.433450 1.400159 0.000000 5 C 2.423899 2.807053 2.423878 1.396615 0.000000 6 C 1.396009 2.427544 2.798664 2.420917 1.399407 7 H 1.088311 2.164748 3.418088 3.888337 3.408197 8 H 3.889469 3.421132 2.161591 1.089459 2.156966 9 H 3.409404 3.895576 3.410135 2.157816 1.088528 10 H 2.156250 3.413699 3.887974 3.407324 2.159795 11 O 4.180959 2.865200 2.387865 3.532281 4.661283 12 C 2.508987 1.482705 2.503559 3.788752 4.289456 13 H 3.119596 2.140744 2.940339 4.212892 4.776011 14 H 2.649225 2.165050 3.431170 4.591140 4.832931 15 C 3.796599 2.506280 1.502463 2.528518 3.808069 16 H 4.243334 2.927096 2.181568 3.222028 4.444908 17 H 4.605589 3.441883 2.193116 2.685537 4.070742 18 O 5.059178 3.822539 4.140882 5.527976 6.438013 19 S 3.971268 2.769055 3.120207 4.455210 5.282697 6 7 8 9 10 6 C 0.000000 7 H 2.154875 0.000000 8 H 3.407607 4.977755 0.000000 9 H 2.160538 4.305157 2.483467 0.000000 10 H 1.089312 2.479169 4.305836 2.487178 0.000000 11 O 4.919011 4.868430 3.843156 5.588179 5.969046 12 C 3.788621 2.725546 4.663269 5.377928 4.663169 13 H 4.335149 3.299764 5.014490 5.840635 5.195392 14 H 4.038654 2.412074 5.549710 5.902094 4.724769 15 C 4.300144 4.668823 2.743479 4.684053 5.389335 16 H 4.853363 5.024325 3.419123 5.323760 5.925431 17 H 4.852489 5.560339 2.452220 4.760241 5.922000 18 O 6.239849 5.288341 6.062560 7.490328 7.187622 19 S 5.082885 4.297516 5.067391 6.325209 6.028460 11 12 13 14 15 11 O 0.000000 12 C 2.732149 0.000000 13 H 3.227445 1.112010 0.000000 14 H 3.644177 1.105572 1.755155 0.000000 15 C 1.432661 2.873346 3.105344 3.947842 0.000000 16 H 2.085076 2.983737 2.804179 4.083831 1.106750 17 H 1.996317 3.958553 4.207782 5.012477 1.108703 18 O 2.575778 2.606800 2.611488 3.089488 3.418888 19 S 1.681606 1.842739 2.441668 2.417463 2.698692 16 17 18 19 16 H 0.000000 17 H 1.803702 0.000000 18 O 3.223460 4.264110 0.000000 19 S 2.967906 3.574674 1.463902 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 -1.708789 -1.497553 -0.018859 2 6 0 -0.603029 -0.661638 0.207275 3 6 0 -0.787678 0.734811 0.247301 4 6 0 -2.066222 1.278085 0.072304 5 6 0 -3.162051 0.438604 -0.139744 6 6 0 -2.980750 -0.948121 -0.189387 7 1 0 -1.576549 -2.577174 -0.055624 8 1 0 -2.207276 2.358066 0.098099 9 1 0 -4.155699 0.863150 -0.271334 10 1 0 -3.835135 -1.601643 -0.361250 11 8 0 1.414099 1.235017 -0.529790 12 6 0 0.746360 -1.235548 0.426803 13 1 0 0.997336 -1.231055 1.510112 14 1 0 0.812216 -2.298219 0.129003 15 6 0 0.414691 1.618588 0.422351 16 1 0 0.834246 1.567625 1.445225 17 1 0 0.222931 2.679381 0.163183 18 8 0 3.202083 -0.361101 0.413691 19 16 0 2.053955 -0.319676 -0.493556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186072 0.6905595 0.5684839 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 701.9956998081 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.19D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243434782 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0065 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02263 -19.18058 -19.12216 -10.25778 -10.22533 Alpha occ. eigenvalues -- -10.21721 -10.21156 -10.20616 -10.20578 -10.20430 Alpha occ. eigenvalues -- -10.20370 -8.06446 -6.03004 -6.02738 -6.02116 Alpha occ. eigenvalues -- -1.07590 -1.00911 -0.87491 -0.80355 -0.78213 Alpha occ. eigenvalues -- -0.74091 -0.68790 -0.64309 -0.61821 -0.56766 Alpha occ. eigenvalues -- -0.53102 -0.50759 -0.50348 -0.47407 -0.45235 Alpha occ. eigenvalues -- -0.44487 -0.43826 -0.42867 -0.42365 -0.39346 Alpha occ. eigenvalues -- -0.37771 -0.36456 -0.36183 -0.34961 -0.30252 Alpha occ. eigenvalues -- -0.28998 -0.26483 -0.25870 -0.23724 Alpha virt. eigenvalues -- -0.02301 -0.01766 0.01629 0.04000 0.07954 Alpha virt. eigenvalues -- 0.09035 0.10310 0.10905 0.12587 0.14008 Alpha virt. eigenvalues -- 0.15064 0.15928 0.17195 0.18415 0.22108 Alpha virt. eigenvalues -- 0.23074 0.24964 0.29980 0.30484 0.32471 Alpha virt. eigenvalues -- 0.32938 0.34220 0.36134 0.41252 0.42393 Alpha virt. eigenvalues -- 0.47340 0.49211 0.49922 0.50962 0.51798 Alpha virt. eigenvalues -- 0.54809 0.55344 0.56629 0.57640 0.58600 Alpha virt. eigenvalues -- 0.60043 0.60540 0.61550 0.62199 0.63264 Alpha virt. eigenvalues -- 0.66709 0.69181 0.70758 0.72603 0.76286 Alpha virt. eigenvalues -- 0.79921 0.80218 0.81377 0.82000 0.82493 Alpha virt. eigenvalues -- 0.83370 0.84626 0.85589 0.87547 0.88078 Alpha virt. eigenvalues -- 0.89960 0.92431 0.93146 0.94293 0.96148 Alpha virt. eigenvalues -- 0.97640 1.00965 1.02961 1.07330 1.07870 Alpha virt. eigenvalues -- 1.08988 1.12193 1.15548 1.15837 1.17118 Alpha virt. eigenvalues -- 1.20286 1.21943 1.24786 1.27575 1.28664 Alpha virt. eigenvalues -- 1.37474 1.40346 1.42425 1.43833 1.46747 Alpha virt. eigenvalues -- 1.48178 1.49198 1.55583 1.61975 1.68667 Alpha virt. eigenvalues -- 1.72185 1.73780 1.78530 1.79215 1.80978 Alpha virt. eigenvalues -- 1.83050 1.86391 1.87514 1.88531 1.90465 Alpha virt. eigenvalues -- 1.90642 1.91713 1.94159 1.99729 2.02190 Alpha virt. eigenvalues -- 2.05652 2.06410 2.08511 2.10419 2.12511 Alpha virt. eigenvalues -- 2.14850 2.18622 2.21391 2.23628 2.27739 Alpha virt. eigenvalues -- 2.27771 2.29467 2.30209 2.32232 2.34472 Alpha virt. eigenvalues -- 2.44265 2.46114 2.54277 2.59906 2.62765 Alpha virt. eigenvalues -- 2.64096 2.71564 2.73350 2.75886 2.78343 Alpha virt. eigenvalues -- 2.81713 2.83175 2.93897 3.08797 3.39118 Alpha virt. eigenvalues -- 3.77156 3.96204 4.00443 4.07412 4.10587 Alpha virt. eigenvalues -- 4.12242 4.25301 4.28955 4.36286 4.42634 Alpha virt. eigenvalues -- 4.71745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993089 0.507965 -0.026941 -0.054862 -0.027719 0.522769 2 C 0.507965 4.834047 0.536945 -0.022084 -0.040676 -0.021935 3 C -0.026941 0.536945 4.829123 0.514326 -0.021472 -0.040117 4 C -0.054862 -0.022084 0.514326 4.982316 0.517899 -0.028545 5 C -0.027719 -0.040676 -0.021472 0.517899 4.867002 0.547113 6 C 0.522769 -0.021935 -0.040117 -0.028545 0.547113 4.860968 7 H 0.352980 -0.041404 0.005337 0.000645 0.004396 -0.042181 8 H 0.000733 0.004739 -0.040250 0.353700 -0.042486 0.004272 9 H 0.004365 0.000955 0.003589 -0.038631 0.357379 -0.040943 10 H -0.038890 0.003742 0.000985 0.004344 -0.040976 0.356902 11 O 0.000579 0.002094 -0.047247 0.001172 -0.000069 -0.000008 12 C -0.052178 0.245824 -0.089141 0.010555 -0.000115 0.006948 13 H -0.003310 -0.025826 -0.002441 -0.000150 0.000042 -0.000146 14 H -0.005162 -0.023132 0.003732 -0.000144 0.000011 0.000156 15 C 0.008522 -0.057433 0.320425 -0.055274 0.006489 -0.000002 16 H -0.000322 -0.010307 -0.031520 0.002218 -0.000261 0.000029 17 H -0.000043 0.004378 -0.038611 -0.003102 0.000223 -0.000008 18 O -0.000047 0.001922 0.000346 -0.000002 0.000000 0.000000 19 S -0.003416 -0.021420 -0.002500 0.000273 -0.000096 0.000021 7 8 9 10 11 12 1 C 0.352980 0.000733 0.004365 -0.038890 0.000579 -0.052178 2 C -0.041404 0.004739 0.000955 0.003742 0.002094 0.245824 3 C 0.005337 -0.040250 0.003589 0.000985 -0.047247 -0.089141 4 C 0.000645 0.353700 -0.038631 0.004344 0.001172 0.010555 5 C 0.004396 -0.042486 0.357379 -0.040976 -0.000069 -0.000115 6 C -0.042181 0.004272 -0.040943 0.356902 -0.000008 0.006948 7 H 0.595552 0.000018 -0.000179 -0.005182 0.000009 -0.009960 8 H 0.000018 0.591030 -0.004942 -0.000183 0.000065 -0.000173 9 H -0.000179 -0.004942 0.586716 -0.005256 0.000001 0.000010 10 H -0.005182 -0.000183 -0.005256 0.588049 0.000000 -0.000193 11 O 0.000009 0.000065 0.000001 0.000000 8.499097 -0.010578 12 C -0.009960 -0.000173 0.000010 -0.000193 -0.010578 5.813446 13 H 0.000127 -0.000001 0.000000 0.000002 -0.002447 0.332786 14 H 0.006408 0.000003 0.000000 -0.000012 0.001061 0.343178 15 C -0.000168 -0.008252 -0.000165 0.000009 0.184547 -0.024408 16 H 0.000003 0.000143 0.000003 0.000000 -0.039762 0.000774 17 H 0.000003 0.005914 -0.000007 0.000000 -0.031595 0.000124 18 O 0.000001 0.000000 0.000000 0.000000 -0.037426 -0.049823 19 S 0.000136 -0.000005 0.000001 -0.000001 0.017253 0.081875 13 14 15 16 17 18 1 C -0.003310 -0.005162 0.008522 -0.000322 -0.000043 -0.000047 2 C -0.025826 -0.023132 -0.057433 -0.010307 0.004378 0.001922 3 C -0.002441 0.003732 0.320425 -0.031520 -0.038611 0.000346 4 C -0.000150 -0.000144 -0.055274 0.002218 -0.003102 -0.000002 5 C 0.000042 0.000011 0.006489 -0.000261 0.000223 0.000000 6 C -0.000146 0.000156 -0.000002 0.000029 -0.000008 0.000000 7 H 0.000127 0.006408 -0.000168 0.000003 0.000003 0.000001 8 H -0.000001 0.000003 -0.008252 0.000143 0.005914 0.000000 9 H 0.000000 0.000000 -0.000165 0.000003 -0.000007 0.000000 10 H 0.000002 -0.000012 0.000009 0.000000 0.000000 0.000000 11 O -0.002447 0.001061 0.184547 -0.039762 -0.031595 -0.037426 12 C 0.332786 0.343178 -0.024408 0.000774 0.000124 -0.049823 13 H 0.523241 -0.027056 0.001707 0.002269 -0.000094 0.004052 14 H -0.027056 0.521618 0.000118 -0.000025 0.000007 0.001484 15 C 0.001707 0.000118 5.035610 0.347141 0.377517 -0.000318 16 H 0.002269 -0.000025 0.347141 0.599707 -0.038312 0.003291 17 H -0.000094 0.000007 0.377517 -0.038312 0.550098 -0.000104 18 O 0.004052 0.001484 -0.000318 0.003291 -0.000104 8.298983 19 S -0.016754 -0.016736 0.004860 -0.000877 0.000611 0.342261 19 1 C -0.003416 2 C -0.021420 3 C -0.002500 4 C 0.000273 5 C -0.000096 6 C 0.000021 7 H 0.000136 8 H -0.000005 9 H 0.000001 10 H -0.000001 11 O 0.017253 12 C 0.081875 13 H -0.016754 14 H -0.016736 15 C 0.004860 16 H -0.000877 17 H 0.000611 18 O 0.342261 19 S 14.695759 Mulliken charges: 1 1 C -0.178113 2 C 0.121607 3 C 0.125430 4 C -0.184656 5 C -0.126685 6 C -0.125294 7 H 0.133457 8 H 0.135677 9 H 0.137103 10 H 0.136659 11 O -0.536745 12 C -0.598951 13 H 0.214000 14 H 0.194490 15 C -0.140926 16 H 0.165810 17 H 0.173003 18 O -0.564620 19 S 0.918756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044657 2 C 0.121607 3 C 0.125430 4 C -0.048979 5 C 0.010418 6 C 0.011365 11 O -0.536745 12 C -0.190461 15 C 0.197886 18 O -0.564620 19 S 0.918756 Electronic spatial extent (au): = 1932.2343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3235 Y= -0.6005 Z= 0.4291 Tot= 4.3860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6397 YY= -61.7930 ZZ= -71.9980 XY= -1.1381 XZ= -0.5917 YZ= 1.9394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4961 YY= 9.3505 ZZ= -0.8544 XY= -1.1381 XZ= -0.5917 YZ= 1.9394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1778 YYY= 1.5658 ZZZ= 1.9092 XYY= 0.4996 XXY= 2.5546 XXZ= -14.6605 XZZ= 13.8614 YZZ= 0.7684 YYZ= 1.6755 XYZ= 1.8150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1871.3499 YYYY= -516.5948 ZZZZ= -139.6498 XXXY= 17.1216 XXXZ= -16.2584 YYYX= -6.1905 YYYZ= 2.6138 ZZZX= 2.3080 ZZZY= -3.2605 XXYY= -376.2446 XXZZ= -342.6603 YYZZ= -123.2266 XXYZ= 7.0911 YYXZ= 4.8442 ZZXY= -0.3402 N-N= 7.019956998081D+02 E-N=-3.420619275431D+03 KE= 8.526587656324D+02 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 -0.001457927 0.006584959 -0.001055806 2 6 -0.016818109 -0.002086003 -0.003343039 3 6 -0.008223871 0.003199676 0.001658216 4 6 -0.000479611 -0.004258370 0.000167048 5 6 -0.000175666 -0.001209744 0.000441858 6 6 -0.001722514 0.000419841 0.000430725 7 1 0.000894797 0.000969576 -0.000162126 8 1 0.001219246 -0.001449459 -0.000114878 9 1 0.001366608 -0.000478012 -0.000073631 10 1 0.001431334 0.001095373 0.000223333 11 8 0.002488757 -0.006446079 -0.004909505 12 6 -0.005113275 -0.006594055 0.014443150 13 1 0.006141064 0.006345598 -0.009516011 14 1 0.000417669 0.007548055 -0.003494792 15 6 0.001478449 0.007746691 0.002958989 16 1 -0.001988898 0.000783020 -0.004059441 17 1 -0.002798028 -0.009179698 0.007014701 18 8 0.025759855 0.000934167 0.018686076 19 16 -0.002419881 -0.003925534 -0.019294867 ------------------------------------------------------------------- Cartesian Forces: Max 0.025759855 RMS 0.006867446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031797422 RMS 0.005339967 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 --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10010 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89990 RFO step: Lambda=-9.79936074D-03 EMin= 7.99551000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04112927 RMS(Int)= 0.00104707 Iteration 2 RMS(Cart)= 0.00104411 RMS(Int)= 0.00047469 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00047469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65410 -0.00328 0.00000 -0.00760 -0.00759 2.64651 R2 2.63807 -0.00133 0.00000 -0.00213 -0.00215 2.63592 R3 2.05661 -0.00082 0.00000 -0.00228 -0.00228 2.05433 R4 2.66295 -0.00653 0.00000 -0.01670 -0.01693 2.64602 R5 2.80191 0.01395 0.00000 0.04193 0.04165 2.84356 R6 2.64592 -0.00242 0.00000 -0.00589 -0.00587 2.64005 R7 2.83924 0.00245 0.00000 0.00389 0.00390 2.84315 R8 2.63922 -0.00157 0.00000 -0.00291 -0.00292 2.63630 R9 2.05878 -0.00163 0.00000 -0.00454 -0.00454 2.05424 R10 2.64450 -0.00372 0.00000 -0.00685 -0.00688 2.63762 R11 2.05702 -0.00142 0.00000 -0.00396 -0.00396 2.05306 R12 2.05850 -0.00181 0.00000 -0.00506 -0.00506 2.05344 R13 2.70734 0.01202 0.00000 0.03183 0.03180 2.73914 R14 3.17777 0.00247 0.00000 0.00667 0.00697 3.18474 R15 2.10140 -0.00766 0.00000 -0.02295 -0.02295 2.07845 R16 2.08923 -0.00644 0.00000 -0.01891 -0.01891 2.07032 R17 3.48227 0.00889 0.00000 0.03527 0.03543 3.51770 R18 2.09145 -0.00451 0.00000 -0.01329 -0.01329 2.07816 R19 2.09514 -0.00996 0.00000 -0.02954 -0.02954 2.06561 R20 2.76637 0.03180 0.00000 0.03495 0.03495 2.80133 A1 2.09759 0.00223 0.00000 0.00816 0.00817 2.10576 A2 2.09462 -0.00213 0.00000 -0.01010 -0.01011 2.08451 A3 2.09095 -0.00009 0.00000 0.00191 0.00190 2.09285 A4 2.08427 -0.00077 0.00000 -0.00466 -0.00463 2.07964 A5 2.10596 0.00646 0.00000 0.02963 0.02957 2.13553 A6 2.09280 -0.00569 0.00000 -0.02526 -0.02537 2.06744 A7 2.09510 -0.00020 0.00000 0.00145 0.00142 2.09652 A8 2.07300 -0.00468 0.00000 -0.02926 -0.02915 2.04384 A9 2.11424 0.00491 0.00000 0.02776 0.02767 2.14190 A10 2.09697 0.00158 0.00000 0.00437 0.00440 2.10137 A11 2.09428 -0.00175 0.00000 -0.00784 -0.00786 2.08642 A12 2.09193 0.00017 0.00000 0.00347 0.00345 2.09538 A13 2.09367 -0.00125 0.00000 -0.00425 -0.00428 2.08939 A14 2.09458 0.00060 0.00000 0.00198 0.00198 2.09657 A15 2.09492 0.00065 0.00000 0.00223 0.00224 2.09716 A16 2.09869 -0.00158 0.00000 -0.00513 -0.00517 2.09352 A17 2.09185 0.00072 0.00000 0.00217 0.00218 2.09403 A18 2.09265 0.00086 0.00000 0.00296 0.00298 2.09562 A19 2.09283 0.00368 0.00000 0.01212 0.01144 2.10426 A20 1.92631 0.00100 0.00000 0.02898 0.03030 1.95661 A21 1.96750 -0.00320 0.00000 -0.00789 -0.00749 1.96001 A22 1.96001 0.01468 0.00000 0.05913 0.05928 2.01929 A23 1.82642 0.00501 0.00000 0.03713 0.03510 1.86152 A24 1.90117 -0.01070 0.00000 -0.08359 -0.08419 1.81698 A25 1.87646 -0.00807 0.00000 -0.04035 -0.04062 1.83584 A26 1.90005 0.00810 0.00000 0.02654 0.02678 1.92683 A27 1.96488 0.00000 0.00000 -0.00453 -0.00467 1.96021 A28 1.97921 -0.00731 0.00000 -0.03866 -0.03972 1.93948 A29 1.91501 -0.00424 0.00000 -0.00556 -0.00600 1.90901 A30 1.79411 0.00393 0.00000 0.04555 0.04626 1.84037 A31 1.90251 -0.00016 0.00000 -0.01824 -0.01895 1.88356 A32 1.77243 -0.01386 0.00000 -0.06627 -0.06582 1.70661 A33 1.91553 0.00355 0.00000 0.00981 0.00986 1.92539 A34 1.80589 0.00483 0.00000 0.02257 0.02235 1.82824 D1 -0.01068 0.00051 0.00000 -0.00667 -0.00664 -0.01732 D2 3.11215 0.00012 0.00000 -0.02523 -0.02518 3.08696 D3 3.13733 0.00018 0.00000 -0.00154 -0.00154 3.13579 D4 -0.02303 -0.00020 0.00000 -0.02010 -0.02008 -0.04311 D5 0.00296 0.00015 0.00000 0.00690 0.00692 0.00988 D6 -3.13813 -0.00021 0.00000 0.00157 0.00158 -3.13656 D7 3.13815 0.00046 0.00000 0.00173 0.00175 3.13990 D8 -0.00294 0.00011 0.00000 -0.00360 -0.00360 -0.00654 D9 0.00814 -0.00094 0.00000 0.00116 0.00105 0.00919 D10 -3.08953 -0.00176 0.00000 0.00187 0.00190 -3.08763 D11 -3.11483 -0.00069 0.00000 0.01897 0.01828 -3.09655 D12 0.07069 -0.00151 0.00000 0.01969 0.01912 0.08981 D13 -1.76982 -0.00465 0.00000 -0.05713 -0.05688 -1.82670 D14 0.26546 0.00027 0.00000 0.00337 0.00337 0.26883 D15 2.38833 -0.00176 0.00000 -0.01139 -0.01170 2.37663 D16 1.35291 -0.00498 0.00000 -0.07556 -0.07508 1.27783 D17 -2.89499 -0.00006 0.00000 -0.01505 -0.01483 -2.90982 D18 -0.77212 -0.00210 0.00000 -0.02982 -0.02990 -0.80202 D19 0.00213 0.00069 0.00000 0.00411 0.00420 0.00633 D20 -3.13591 0.00029 0.00000 0.00658 0.00666 -3.12925 D21 3.09873 0.00129 0.00000 0.00190 0.00181 3.10055 D22 -0.03930 0.00088 0.00000 0.00437 0.00427 -0.03504 D23 0.87567 -0.00221 0.00000 -0.00849 -0.00899 0.86668 D24 -1.25172 -0.00252 0.00000 -0.01708 -0.01720 -1.26893 D25 2.86112 0.00354 0.00000 0.04214 0.04121 2.90234 D26 -2.22149 -0.00291 0.00000 -0.00706 -0.00738 -2.22888 D27 1.93430 -0.00322 0.00000 -0.01565 -0.01560 1.91870 D28 -0.23604 0.00285 0.00000 0.04357 0.04282 -0.19322 D29 -0.00991 -0.00003 0.00000 -0.00394 -0.00396 -0.01388 D30 3.13709 -0.00010 0.00000 0.00322 0.00321 3.14030 D31 3.12812 0.00037 0.00000 -0.00643 -0.00645 3.12167 D32 -0.00806 0.00030 0.00000 0.00073 0.00072 -0.00733 D33 0.00739 -0.00040 0.00000 -0.00159 -0.00160 0.00579 D34 -3.13470 -0.00005 0.00000 0.00374 0.00375 -3.13095 D35 -3.13962 -0.00033 0.00000 -0.00876 -0.00878 3.13479 D36 0.00148 0.00002 0.00000 -0.00343 -0.00343 -0.00195 D37 -1.06412 -0.00450 0.00000 -0.05753 -0.05787 -1.12199 D38 1.09328 -0.00192 0.00000 -0.04933 -0.04987 1.04340 D39 3.11542 -0.00191 0.00000 -0.04941 -0.05055 3.06488 D40 0.36358 -0.00003 0.00000 0.03560 0.03525 0.39883 D41 -1.53929 -0.00039 0.00000 0.03694 0.03671 -1.50257 D42 0.52732 -0.00002 0.00000 -0.00709 -0.00693 0.52039 D43 2.51361 0.00053 0.00000 -0.01240 -0.01270 2.50091 D44 -1.61199 -0.00355 0.00000 -0.02449 -0.02260 -1.63459 D45 0.37430 -0.00300 0.00000 -0.02980 -0.02837 0.34593 D46 2.70138 -0.00009 0.00000 -0.00661 -0.00739 2.69399 D47 -1.59552 0.00047 0.00000 -0.01192 -0.01316 -1.60867 Item Value Threshold Converged? Maximum Force 0.031797 0.000450 NO RMS Force 0.005340 0.000300 NO Maximum Displacement 0.171175 0.001800 NO RMS Displacement 0.041240 0.001200 NO Predicted change in Energy=-5.200811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736066 -1.545303 0.019749 2 6 0 -0.658821 -0.673496 0.221809 3 6 0 -0.889450 0.707593 0.220407 4 6 0 -2.182064 1.202353 0.030355 5 6 0 -3.253211 0.327306 -0.151735 6 6 0 -3.027574 -1.050077 -0.160298 7 1 0 -1.561273 -2.618252 0.014543 8 1 0 -2.348625 2.276520 0.019456 9 1 0 -4.256787 0.716916 -0.297957 10 1 0 -3.856165 -1.736614 -0.311562 11 8 0 1.349726 1.215294 -0.562685 12 6 0 0.737482 -1.166960 0.488446 13 1 0 1.020829 -1.056200 1.545401 14 1 0 0.858150 -2.227235 0.240415 15 6 0 0.310278 1.603043 0.370171 16 1 0 0.714822 1.591498 1.392710 17 1 0 0.063662 2.637571 0.117703 18 8 0 3.225377 -0.230258 0.516609 19 16 0 2.093691 -0.291825 -0.438902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400475 0.000000 3 C 2.415070 1.400215 0.000000 4 C 2.783638 2.423991 1.397053 0.000000 5 C 2.416154 2.805708 2.422907 1.395070 0.000000 6 C 1.394868 2.428746 2.793907 2.413437 1.395768 7 H 1.087106 2.153938 3.399261 3.870743 3.400972 8 H 3.870601 3.405727 2.152000 1.087058 2.155694 9 H 3.401853 3.892141 3.407014 2.155902 1.086435 10 H 2.154342 3.411409 3.880533 3.399566 2.156122 11 O 4.181176 2.866570 2.425882 3.581257 4.705788 12 C 2.545831 1.504747 2.496538 3.787775 4.309094 13 H 3.188621 2.172461 2.918175 4.201779 4.802268 14 H 2.691409 2.171555 3.415805 4.587930 4.856208 15 C 3.771259 2.478668 1.504528 2.547115 3.820778 16 H 4.210866 2.896223 2.174688 3.224809 4.441709 17 H 4.554673 3.390573 2.154944 2.666602 4.051120 18 O 5.156755 3.920506 4.230733 5.615090 6.536793 19 S 4.055687 2.856315 3.214444 4.553553 5.390283 6 7 8 9 10 6 C 0.000000 7 H 2.154015 0.000000 8 H 3.399931 4.957695 0.000000 9 H 2.156891 4.299628 2.484793 0.000000 10 H 1.086635 2.479952 4.299708 2.486059 0.000000 11 O 4.945157 4.848008 3.891386 5.634843 5.989835 12 C 3.822325 2.759547 4.647747 5.395381 4.697457 13 H 4.393064 3.383901 4.978830 5.864737 5.262732 14 H 4.079843 2.461203 5.533176 5.926251 4.771808 15 C 4.296707 4.631252 2.765201 4.699968 5.383058 16 H 4.836867 4.980155 3.426337 5.323546 5.905488 17 H 4.819935 5.502248 2.441134 4.746363 5.889211 18 O 6.342689 5.372764 6.131932 7.585739 7.287195 19 S 5.184584 4.356217 5.151762 6.431640 6.124084 11 12 13 14 15 11 O 0.000000 12 C 2.674856 0.000000 13 H 3.116390 1.099867 0.000000 14 H 3.568981 1.095565 1.760902 0.000000 15 C 1.449490 2.805246 2.992929 3.871437 0.000000 16 H 2.090025 2.902981 2.669693 3.991371 1.099716 17 H 2.034640 3.881487 4.074118 4.930782 1.093073 18 O 2.602415 2.658539 2.569168 3.109335 3.446772 19 S 1.685293 1.861488 2.381755 2.394544 2.725011 16 17 18 19 16 H 0.000000 17 H 1.773111 0.000000 18 O 3.223234 4.287192 0.000000 19 S 2.966982 3.607241 1.482399 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 -1.738236 -1.489074 -0.028000 2 6 0 -0.635417 -0.653774 0.189694 3 6 0 -0.827971 0.732409 0.234666 4 6 0 -2.108356 1.267935 0.074718 5 6 0 -3.204967 0.428590 -0.123187 6 6 0 -3.017401 -0.953433 -0.177946 7 1 0 -1.593085 -2.565659 -0.069181 8 1 0 -2.245410 2.346028 0.099751 9 1 0 -4.198884 0.849804 -0.245863 10 1 0 -3.866061 -1.612010 -0.341744 11 8 0 1.416228 1.203904 -0.556642 12 6 0 0.749429 -1.193274 0.425078 13 1 0 1.046471 -1.124154 1.481816 14 1 0 0.838354 -2.247950 0.142210 15 6 0 0.397397 1.589678 0.399488 16 1 0 0.811869 1.534411 1.416609 17 1 0 0.176771 2.638079 0.182716 18 8 0 3.262306 -0.325891 0.455428 19 16 0 2.119677 -0.326062 -0.488979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4810878 0.6663260 0.5554264 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.1393828514 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003931 0.000838 -0.002040 Ang= 0.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.248558849 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001941640 -0.000822762 -0.000312742 2 6 -0.000697112 -0.003757801 0.000209845 3 6 0.000322917 0.002746939 0.000111352 4 6 0.000543493 0.000096915 -0.000182096 5 6 0.000295367 0.000155916 0.000280853 6 6 0.000190590 -0.000062822 -0.000031040 7 1 0.000022243 -0.000366522 -0.000149934 8 1 0.000049347 0.000370347 -0.000144527 9 1 0.000127387 0.000205538 0.000088559 10 1 0.000345078 -0.000181680 0.000076312 11 8 -0.003478170 0.000573002 -0.002837459 12 6 -0.005722837 -0.004861606 0.003235705 13 1 0.001504845 0.002847954 -0.001732907 14 1 -0.000612497 0.000139464 -0.000566560 15 6 0.000705879 0.000282175 0.001948877 16 1 0.000193971 -0.000709538 -0.000588186 17 1 0.001536822 0.000284465 -0.000246403 18 8 0.004526675 -0.001490786 0.006122680 19 16 -0.001795640 0.004550801 -0.005282332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122680 RMS 0.002090919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007339965 RMS 0.001231769 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= -5.12D-03 DEPred=-5.20D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6352D-01 Trust test= 9.85D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01287 0.01443 0.01658 0.02042 Eigenvalues --- 0.02081 0.02093 0.02106 0.02115 0.02116 Eigenvalues --- 0.02126 0.04176 0.06278 0.06580 0.07073 Eigenvalues --- 0.07566 0.10244 0.11396 0.11650 0.11920 Eigenvalues --- 0.14001 0.15988 0.15999 0.15999 0.16008 Eigenvalues --- 0.19469 0.21933 0.22000 0.22949 0.23527 Eigenvalues --- 0.24277 0.24979 0.31254 0.32246 0.32712 Eigenvalues --- 0.32920 0.33049 0.33692 0.34885 0.34895 Eigenvalues --- 0.34982 0.35020 0.37193 0.39491 0.40375 Eigenvalues --- 0.41526 0.44901 0.45461 0.45850 0.46122 Eigenvalues --- 0.85828 RFO step: Lambda=-1.04389518D-03 EMin= 7.94569014D-03 Quartic linear search produced a step of 0.05124. Iteration 1 RMS(Cart)= 0.01872306 RMS(Int)= 0.00035717 Iteration 2 RMS(Cart)= 0.00035496 RMS(Int)= 0.00010106 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64651 -0.00177 -0.00039 -0.00443 -0.00483 2.64168 R2 2.63592 -0.00022 -0.00011 -0.00052 -0.00062 2.63530 R3 2.05433 0.00037 -0.00012 0.00101 0.00090 2.05523 R4 2.64602 0.00298 -0.00087 0.00680 0.00597 2.65199 R5 2.84356 -0.00308 0.00213 -0.00701 -0.00484 2.83872 R6 2.64005 -0.00102 -0.00030 -0.00260 -0.00291 2.63714 R7 2.84315 0.00046 0.00020 0.00101 0.00121 2.84436 R8 2.63630 0.00021 -0.00015 0.00038 0.00024 2.63655 R9 2.05424 0.00036 -0.00023 0.00092 0.00068 2.05493 R10 2.63762 0.00118 -0.00035 0.00253 0.00220 2.63982 R11 2.05306 -0.00006 -0.00020 -0.00031 -0.00051 2.05255 R12 2.05344 -0.00016 -0.00026 -0.00066 -0.00092 2.05253 R13 2.73914 -0.00120 0.00163 -0.00384 -0.00231 2.73683 R14 3.18474 0.00017 0.00036 0.00009 0.00040 3.18514 R15 2.07845 -0.00099 -0.00118 -0.00402 -0.00519 2.07325 R16 2.07032 -0.00007 -0.00097 -0.00091 -0.00188 2.06844 R17 3.51770 0.00284 0.00182 0.01666 0.01853 3.53624 R18 2.07816 -0.00047 -0.00068 -0.00196 -0.00264 2.07552 R19 2.06561 -0.00002 -0.00151 -0.00112 -0.00263 2.06298 R20 2.80133 0.00734 0.00179 0.00983 0.01162 2.81295 A1 2.10576 -0.00138 0.00042 -0.00643 -0.00604 2.09972 A2 2.08451 0.00075 -0.00052 0.00339 0.00289 2.08740 A3 2.09285 0.00063 0.00010 0.00300 0.00311 2.09596 A4 2.07964 0.00177 -0.00024 0.00722 0.00698 2.08662 A5 2.13553 -0.00067 0.00152 -0.00113 0.00048 2.13600 A6 2.06744 -0.00110 -0.00130 -0.00606 -0.00745 2.05999 A7 2.09652 -0.00087 0.00007 -0.00274 -0.00266 2.09386 A8 2.04384 0.00090 -0.00149 -0.00015 -0.00180 2.04204 A9 2.14190 -0.00003 0.00142 0.00255 0.00408 2.14599 A10 2.10137 -0.00063 0.00023 -0.00316 -0.00296 2.09841 A11 2.08642 0.00023 -0.00040 0.00083 0.00045 2.08686 A12 2.09538 0.00040 0.00018 0.00232 0.00251 2.09789 A13 2.08939 0.00073 -0.00022 0.00330 0.00308 2.09247 A14 2.09657 -0.00062 0.00010 -0.00331 -0.00321 2.09335 A15 2.09716 -0.00012 0.00011 -0.00005 0.00006 2.09722 A16 2.09352 0.00037 -0.00026 0.00162 0.00136 2.09488 A17 2.09403 -0.00056 0.00011 -0.00325 -0.00314 2.09089 A18 2.09562 0.00019 0.00015 0.00163 0.00178 2.09741 A19 2.10426 -0.00150 0.00059 -0.01623 -0.01622 2.08805 A20 1.95661 0.00113 0.00155 0.00044 0.00180 1.95841 A21 1.96001 -0.00047 -0.00038 0.00540 0.00502 1.96503 A22 2.01929 -0.00001 0.00304 0.00102 0.00390 2.02319 A23 1.86152 0.00111 0.00180 0.01901 0.02068 1.88220 A24 1.81698 -0.00257 -0.00431 -0.03414 -0.03851 1.77846 A25 1.83584 0.00076 -0.00208 0.00781 0.00573 1.84157 A26 1.92683 0.00032 0.00137 -0.00955 -0.00853 1.91830 A27 1.96021 -0.00017 -0.00024 0.00266 0.00243 1.96264 A28 1.93948 0.00135 -0.00204 0.01238 0.01038 1.94986 A29 1.90901 -0.00002 -0.00031 -0.00250 -0.00276 1.90625 A30 1.84037 -0.00158 0.00237 -0.00703 -0.00444 1.83594 A31 1.88356 0.00001 -0.00097 0.00359 0.00252 1.88608 A32 1.70661 0.00113 -0.00337 -0.00164 -0.00540 1.70121 A33 1.92539 0.00115 0.00051 0.01100 0.01157 1.93696 A34 1.82824 -0.00298 0.00115 -0.02001 -0.01888 1.80936 D1 -0.01732 -0.00025 -0.00034 -0.00944 -0.00977 -0.02709 D2 3.08696 -0.00029 -0.00129 -0.00836 -0.00963 3.07733 D3 3.13579 -0.00014 -0.00008 -0.00589 -0.00597 3.12982 D4 -0.04311 -0.00018 -0.00103 -0.00481 -0.00583 -0.04894 D5 0.00988 0.00004 0.00035 0.00414 0.00449 0.01438 D6 -3.13656 0.00011 0.00008 0.00459 0.00467 -3.13189 D7 3.13990 -0.00007 0.00009 0.00058 0.00067 3.14057 D8 -0.00654 0.00000 -0.00018 0.00103 0.00085 -0.00569 D9 0.00919 0.00027 0.00005 0.00574 0.00579 0.01498 D10 -3.08763 0.00023 0.00010 0.01391 0.01400 -3.07363 D11 -3.09655 0.00030 0.00094 0.00462 0.00550 -3.09105 D12 0.08981 0.00026 0.00098 0.01278 0.01371 0.10352 D13 -1.82670 -0.00168 -0.00291 -0.04604 -0.04902 -1.87572 D14 0.26883 0.00023 0.00017 -0.01736 -0.01718 0.25166 D15 2.37663 0.00086 -0.00060 -0.00172 -0.00229 2.37434 D16 1.27783 -0.00166 -0.00385 -0.04470 -0.04859 1.22924 D17 -2.90982 0.00024 -0.00076 -0.01602 -0.01675 -2.92656 D18 -0.80202 0.00088 -0.00153 -0.00038 -0.00186 -0.80388 D19 0.00633 -0.00008 0.00022 0.00327 0.00351 0.00984 D20 -3.12925 -0.00002 0.00034 0.00422 0.00458 -3.12467 D21 3.10055 -0.00001 0.00009 -0.00545 -0.00537 3.09517 D22 -0.03504 0.00004 0.00022 -0.00450 -0.00430 -0.03934 D23 0.86668 0.00080 -0.00046 0.01205 0.01147 0.87815 D24 -1.26893 0.00072 -0.00088 0.02030 0.01945 -1.24948 D25 2.90234 -0.00013 0.00211 0.00502 0.00698 2.90931 D26 -2.22888 0.00077 -0.00038 0.02059 0.02013 -2.20874 D27 1.91870 0.00070 -0.00080 0.02884 0.02811 1.94681 D28 -0.19322 -0.00016 0.00219 0.01356 0.01564 -0.17758 D29 -0.01388 -0.00012 -0.00020 -0.00859 -0.00879 -0.02267 D30 3.14030 -0.00002 0.00016 -0.00301 -0.00286 3.13744 D31 3.12167 -0.00018 -0.00033 -0.00955 -0.00988 3.11180 D32 -0.00733 -0.00008 0.00004 -0.00398 -0.00394 -0.01128 D33 0.00579 0.00014 -0.00008 0.00488 0.00479 0.01058 D34 -3.13095 0.00008 0.00019 0.00444 0.00463 -3.12632 D35 3.13479 0.00004 -0.00045 -0.00072 -0.00118 3.13361 D36 -0.00195 -0.00002 -0.00018 -0.00116 -0.00134 -0.00329 D37 -1.12199 -0.00017 -0.00297 -0.04837 -0.05126 -1.17325 D38 1.04340 -0.00019 -0.00256 -0.05318 -0.05578 0.98762 D39 3.06488 -0.00102 -0.00259 -0.05388 -0.05648 3.00839 D40 0.39883 0.00088 0.00181 0.05013 0.05162 0.45045 D41 -1.50257 0.00335 0.00188 0.06987 0.07172 -1.43085 D42 0.52039 -0.00039 -0.00036 -0.02598 -0.02637 0.49402 D43 2.50091 0.00045 -0.00065 -0.02007 -0.02073 2.48018 D44 -1.63459 0.00008 -0.00116 -0.00181 -0.00303 -1.63762 D45 0.34593 0.00092 -0.00145 0.00410 0.00261 0.34854 D46 2.69399 -0.00042 -0.00038 -0.01231 -0.01275 2.68124 D47 -1.60867 0.00042 -0.00067 -0.00641 -0.00711 -1.61579 Item Value Threshold Converged? Maximum Force 0.007340 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.083211 0.001800 NO RMS Displacement 0.018820 0.001200 NO Predicted change in Energy=-5.440508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737148 -1.550992 0.008617 2 6 0 -0.665368 -0.678334 0.218220 3 6 0 -0.891165 0.706747 0.222831 4 6 0 -2.182040 1.203248 0.036868 5 6 0 -3.252725 0.326809 -0.142218 6 6 0 -3.027971 -1.051774 -0.162534 7 1 0 -1.561155 -2.624137 -0.006076 8 1 0 -2.347172 2.278000 0.025809 9 1 0 -4.256098 0.718295 -0.282703 10 1 0 -3.856066 -1.737691 -0.315829 11 8 0 1.329344 1.205692 -0.594559 12 6 0 0.729165 -1.167112 0.488294 13 1 0 1.026715 -1.015243 1.533314 14 1 0 0.855095 -2.229019 0.254670 15 6 0 0.315534 1.595360 0.363471 16 1 0 0.743053 1.565220 1.374720 17 1 0 0.081679 2.634841 0.125658 18 8 0 3.202403 -0.212207 0.560642 19 16 0 2.097900 -0.285831 -0.434558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397919 0.000000 3 C 2.420529 1.403373 0.000000 4 C 2.790083 2.423537 1.395512 0.000000 5 C 2.417822 2.799043 2.419624 1.395200 0.000000 6 C 1.394538 2.422050 2.794073 2.416709 1.396931 7 H 1.087580 2.153809 3.405302 3.877657 3.404119 8 H 3.877319 3.406669 2.151188 1.087420 2.157639 9 H 3.402887 3.885207 3.402715 2.153838 1.086165 10 H 2.151728 3.404115 3.880215 3.402334 2.157851 11 O 4.167314 2.861650 2.418209 3.567706 4.687473 12 C 2.541683 1.502187 2.491443 3.781204 4.299395 13 H 3.201667 2.169361 2.891519 4.178177 4.787705 14 H 2.690722 2.172041 3.416016 4.588255 4.854273 15 C 3.773454 2.480514 1.505169 2.549176 3.820657 16 H 4.210512 2.890446 2.175889 3.236826 4.449832 17 H 4.565417 3.397613 2.161808 2.679882 4.064113 18 O 5.147450 3.910778 4.209026 5.591966 6.515615 19 S 4.062589 2.866327 3.217434 4.556039 5.393513 6 7 8 9 10 6 C 0.000000 7 H 2.156005 0.000000 8 H 3.403873 4.964855 0.000000 9 H 2.157748 4.302452 2.484322 0.000000 10 H 1.086150 2.479586 4.303400 2.488572 0.000000 11 O 4.926357 4.834138 3.879622 5.615334 5.969060 12 C 3.814833 2.759147 4.641825 5.385354 4.690044 13 H 4.395193 3.413991 4.949862 5.849033 5.270941 14 H 4.078992 2.462189 5.533544 5.924502 4.770944 15 C 4.296863 4.632784 2.769479 4.699638 5.382651 16 H 4.840706 4.976614 3.446318 5.334402 5.909236 17 H 4.831574 5.511181 2.456953 4.759854 5.900829 18 O 6.328146 5.369364 6.106141 7.563485 7.274427 19 S 5.189916 4.363480 5.152071 6.434642 6.129576 11 12 13 14 15 11 O 0.000000 12 C 2.676375 0.000000 13 H 3.090627 1.097118 0.000000 14 H 3.569782 1.094571 1.771338 0.000000 15 C 1.448266 2.796055 2.947805 3.863786 0.000000 16 H 2.085918 2.872557 2.600847 3.957691 1.098319 17 H 2.029248 3.873705 4.024637 4.926658 1.091680 18 O 2.617876 2.652166 2.514871 3.109824 3.411772 19 S 1.685503 1.871296 2.356268 2.407401 2.711561 16 17 18 19 16 H 0.000000 17 H 1.772473 0.000000 18 O 3.141715 4.246624 0.000000 19 S 2.921556 3.592954 1.488546 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 -1.740184 -1.490317 -0.039991 2 6 0 -0.640052 -0.657590 0.184626 3 6 0 -0.823852 0.732635 0.238901 4 6 0 -2.101334 1.273380 0.086948 5 6 0 -3.200111 0.435804 -0.107315 6 6 0 -3.017350 -0.947364 -0.177050 7 1 0 -1.596867 -2.567101 -0.093169 8 1 0 -2.234064 2.352323 0.114301 9 1 0 -4.192855 0.861536 -0.221179 10 1 0 -3.867597 -1.602712 -0.342345 11 8 0 1.400506 1.192839 -0.590662 12 6 0 0.742298 -1.196572 0.419517 13 1 0 1.057106 -1.089321 1.465013 14 1 0 0.833231 -2.253179 0.148596 15 6 0 0.410762 1.579635 0.393345 16 1 0 0.849560 1.502346 1.397231 17 1 0 0.205496 2.633114 0.193817 18 8 0 3.243942 -0.318712 0.491110 19 16 0 2.125584 -0.325481 -0.491234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4778366 0.6676073 0.5573828 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.3433327500 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 -0.000112 0.000693 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249323648 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830536 -0.000469973 -0.000069574 2 6 0.002099525 -0.001097909 0.000606388 3 6 0.000477832 0.001236808 0.000090845 4 6 0.000418963 0.000172638 -0.000136506 5 6 -0.000152552 -0.000655447 -0.000314861 6 6 -0.000473962 0.000758970 -0.000121564 7 1 -0.000063151 0.000063949 -0.000030617 8 1 -0.000183259 0.000059313 0.000030831 9 1 -0.000188444 0.000004606 0.000079713 10 1 -0.000229478 -0.000037827 -0.000020408 11 8 -0.000915007 -0.000886114 -0.002816385 12 6 -0.003499706 -0.002138353 0.000237344 13 1 0.000708486 0.000632001 0.000204490 14 1 -0.000168935 -0.000181469 0.000252791 15 6 0.000013742 -0.000448007 0.001474026 16 1 0.000186860 -0.000358189 0.000296163 17 1 0.000196786 0.000901776 0.000018902 18 8 0.000432380 -0.000469344 0.001777555 19 16 0.000509384 0.002912571 -0.001559134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499706 RMS 0.000992206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016205 RMS 0.000512355 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.65D-04 DEPred=-5.44D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2280D-01 Trust test= 1.41D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.01056 0.01396 0.01658 0.01768 Eigenvalues --- 0.02080 0.02103 0.02109 0.02115 0.02126 Eigenvalues --- 0.02127 0.04053 0.06225 0.06741 0.07183 Eigenvalues --- 0.07576 0.10207 0.11415 0.11604 0.11860 Eigenvalues --- 0.13949 0.15997 0.15999 0.16005 0.16084 Eigenvalues --- 0.18513 0.21998 0.22694 0.22774 0.24064 Eigenvalues --- 0.24245 0.24833 0.31259 0.32454 0.32781 Eigenvalues --- 0.32924 0.33066 0.33991 0.34886 0.34920 Eigenvalues --- 0.35004 0.35039 0.37284 0.39549 0.40295 Eigenvalues --- 0.41604 0.44741 0.45419 0.45851 0.46787 Eigenvalues --- 0.87246 RFO step: Lambda=-2.63649087D-04 EMin= 6.98232153D-03 Quartic linear search produced a step of 0.70944. Iteration 1 RMS(Cart)= 0.02360232 RMS(Int)= 0.00073714 Iteration 2 RMS(Cart)= 0.00073747 RMS(Int)= 0.00027840 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00027840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 0.00002 -0.00343 0.00181 -0.00164 2.64004 R2 2.63530 0.00074 -0.00044 0.00284 0.00242 2.63772 R3 2.05523 -0.00007 0.00064 -0.00092 -0.00028 2.05494 R4 2.65199 0.00126 0.00423 0.00105 0.00543 2.65742 R5 2.83872 -0.00202 -0.00343 -0.00311 -0.00638 2.83234 R6 2.63714 0.00018 -0.00207 0.00149 -0.00060 2.63653 R7 2.84436 -0.00026 0.00086 -0.00305 -0.00219 2.84217 R8 2.63655 0.00047 0.00017 0.00127 0.00147 2.63802 R9 2.05493 0.00009 0.00049 -0.00023 0.00025 2.05518 R10 2.63982 -0.00042 0.00156 -0.00307 -0.00145 2.63837 R11 2.05255 0.00017 -0.00036 0.00073 0.00037 2.05292 R12 2.05253 0.00020 -0.00065 0.00101 0.00036 2.05288 R13 2.73683 0.00073 -0.00164 0.00443 0.00253 2.73935 R14 3.18514 -0.00056 0.00028 -0.00275 -0.00267 3.18247 R15 2.07325 0.00047 -0.00369 0.00312 -0.00056 2.07269 R16 2.06844 0.00010 -0.00133 -0.00001 -0.00134 2.06709 R17 3.53624 0.00168 0.01315 0.00944 0.02269 3.55893 R18 2.07552 0.00036 -0.00187 0.00202 0.00015 2.07567 R19 2.06298 0.00081 -0.00187 0.00316 0.00130 2.06427 R20 2.81295 0.00149 0.00824 0.00004 0.00828 2.82123 A1 2.09972 -0.00007 -0.00429 0.00302 -0.00134 2.09838 A2 2.08740 0.00009 0.00205 -0.00128 0.00080 2.08820 A3 2.09596 -0.00002 0.00221 -0.00170 0.00054 2.09650 A4 2.08662 -0.00001 0.00495 -0.00386 0.00110 2.08773 A5 2.13600 -0.00016 0.00034 0.00034 0.00093 2.13693 A6 2.05999 0.00017 -0.00529 0.00365 -0.00191 2.05808 A7 2.09386 -0.00026 -0.00189 0.00065 -0.00120 2.09266 A8 2.04204 0.00037 -0.00128 -0.00228 -0.00407 2.03797 A9 2.14599 -0.00011 0.00290 0.00096 0.00414 2.15013 A10 2.09841 0.00010 -0.00210 0.00190 -0.00027 2.09814 A11 2.08686 0.00012 0.00032 0.00087 0.00122 2.08808 A12 2.09789 -0.00022 0.00178 -0.00279 -0.00098 2.09691 A13 2.09247 0.00012 0.00218 -0.00133 0.00087 2.09334 A14 2.09335 0.00000 -0.00228 0.00205 -0.00025 2.09310 A15 2.09722 -0.00012 0.00004 -0.00063 -0.00060 2.09661 A16 2.09488 0.00012 0.00096 -0.00026 0.00073 2.09561 A17 2.09089 0.00006 -0.00223 0.00248 0.00024 2.09113 A18 2.09741 -0.00018 0.00126 -0.00221 -0.00096 2.09645 A19 2.08805 -0.00096 -0.01150 -0.01163 -0.02468 2.06337 A20 1.95841 0.00041 0.00128 0.00063 0.00154 1.95995 A21 1.96503 0.00025 0.00356 0.00343 0.00706 1.97209 A22 2.02319 -0.00085 0.00277 -0.00176 0.00051 2.02369 A23 1.88220 -0.00001 0.01467 -0.00440 0.01024 1.89244 A24 1.77846 -0.00045 -0.02732 -0.00316 -0.03047 1.74799 A25 1.84157 0.00063 0.00407 0.00457 0.00874 1.85032 A26 1.91830 -0.00042 -0.00605 -0.00848 -0.01550 1.90280 A27 1.96264 0.00006 0.00172 0.00161 0.00337 1.96601 A28 1.94986 0.00036 0.00736 -0.00143 0.00624 1.95611 A29 1.90625 0.00039 -0.00196 0.00272 0.00093 1.90718 A30 1.83594 -0.00034 -0.00315 0.00622 0.00354 1.83948 A31 1.88608 -0.00005 0.00178 -0.00013 0.00153 1.88760 A32 1.70121 0.00099 -0.00383 -0.00014 -0.00534 1.69587 A33 1.93696 0.00032 0.00821 -0.00211 0.00632 1.94328 A34 1.80936 -0.00144 -0.01340 -0.00536 -0.01878 1.79058 D1 -0.02709 -0.00004 -0.00693 0.00311 -0.00383 -0.03092 D2 3.07733 -0.00010 -0.00683 0.00706 0.00027 3.07761 D3 3.12982 -0.00002 -0.00424 0.00032 -0.00393 3.12589 D4 -0.04894 -0.00008 -0.00414 0.00428 0.00018 -0.04877 D5 0.01438 -0.00005 0.00319 -0.00225 0.00095 0.01533 D6 -3.13189 0.00002 0.00331 -0.00102 0.00229 -3.12960 D7 3.14057 -0.00007 0.00048 0.00056 0.00106 -3.14155 D8 -0.00569 0.00001 0.00060 0.00178 0.00239 -0.00330 D9 0.01498 0.00014 0.00411 -0.00013 0.00396 0.01894 D10 -3.07363 0.00016 0.00993 0.01341 0.02329 -3.05035 D11 -3.09105 0.00021 0.00390 -0.00385 -0.00002 -3.09107 D12 0.10352 0.00023 0.00973 0.00968 0.01931 0.12283 D13 -1.87572 -0.00056 -0.03478 -0.00240 -0.03733 -1.91305 D14 0.25166 -0.00007 -0.01219 -0.00517 -0.01733 0.23433 D15 2.37434 0.00032 -0.00163 0.00250 0.00098 2.37532 D16 1.22924 -0.00062 -0.03447 0.00134 -0.03323 1.19601 D17 -2.92656 -0.00014 -0.01188 -0.00142 -0.01323 -2.93980 D18 -0.80388 0.00025 -0.00132 0.00625 0.00508 -0.79881 D19 0.00984 -0.00016 0.00249 -0.00374 -0.00119 0.00865 D20 -3.12467 -0.00009 0.00325 -0.00093 0.00237 -3.12230 D21 3.09517 -0.00016 -0.00381 -0.01821 -0.02209 3.07308 D22 -0.03934 -0.00009 -0.00305 -0.01540 -0.01852 -0.05787 D23 0.87815 0.00062 0.00813 0.00414 0.01197 0.89012 D24 -1.24948 0.00038 0.01380 0.00560 0.01946 -1.23002 D25 2.90931 0.00014 0.00495 0.00566 0.01037 2.91968 D26 -2.20874 0.00064 0.01428 0.01813 0.03218 -2.17657 D27 1.94681 0.00040 0.01994 0.01958 0.03967 1.98648 D28 -0.17758 0.00017 0.01110 0.01964 0.03058 -0.14700 D29 -0.02267 0.00006 -0.00624 0.00457 -0.00170 -0.02437 D30 3.13744 0.00000 -0.00203 -0.00093 -0.00298 3.13446 D31 3.11180 -0.00001 -0.00701 0.00175 -0.00527 3.10653 D32 -0.01128 -0.00007 -0.00280 -0.00375 -0.00656 -0.01783 D33 0.01058 0.00004 0.00340 -0.00157 0.00182 0.01241 D34 -3.12632 -0.00003 0.00329 -0.00281 0.00048 -3.12583 D35 3.13361 0.00010 -0.00084 0.00397 0.00312 3.13673 D36 -0.00329 0.00003 -0.00095 0.00273 0.00178 -0.00151 D37 -1.17325 -0.00034 -0.03636 -0.03683 -0.07288 -1.24613 D38 0.98762 -0.00029 -0.03957 -0.03861 -0.07821 0.90941 D39 3.00839 -0.00034 -0.04007 -0.03426 -0.07416 2.93424 D40 0.45045 0.00063 0.03662 0.04256 0.07844 0.52889 D41 -1.43085 0.00169 0.05088 0.04909 0.09990 -1.33095 D42 0.49402 -0.00044 -0.01871 -0.03089 -0.04974 0.44427 D43 2.48018 -0.00014 -0.01471 -0.03452 -0.04930 2.43087 D44 -1.63762 -0.00016 -0.00215 -0.02847 -0.03086 -1.66847 D45 0.34854 0.00013 0.00185 -0.03209 -0.03042 0.31813 D46 2.68124 -0.00020 -0.00905 -0.02401 -0.03310 2.64814 D47 -1.61579 0.00010 -0.00505 -0.02763 -0.03266 -1.64844 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.101424 0.001800 NO RMS Displacement 0.023842 0.001200 NO Predicted change in Energy=-3.128132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738130 -1.553344 0.001727 2 6 0 -0.666991 -0.683649 0.220907 3 6 0 -0.890214 0.704715 0.232675 4 6 0 -2.180195 1.203332 0.048564 5 6 0 -3.251810 0.328143 -0.137021 6 6 0 -3.028870 -1.049765 -0.167730 7 1 0 -1.563531 -2.626401 -0.022077 8 1 0 -2.345226 2.278261 0.040425 9 1 0 -4.255314 0.721308 -0.273315 10 1 0 -3.858552 -1.732786 -0.326617 11 8 0 1.297303 1.185510 -0.643818 12 6 0 0.724098 -1.173077 0.488793 13 1 0 1.034790 -0.996786 1.525810 14 1 0 0.853623 -2.235920 0.264927 15 6 0 0.323409 1.584900 0.352861 16 1 0 0.783605 1.536959 1.349053 17 1 0 0.095691 2.630430 0.133147 18 8 0 3.166514 -0.162882 0.614313 19 16 0 2.103781 -0.277079 -0.427989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397050 0.000000 3 C 2.423041 1.406244 0.000000 4 C 2.792289 2.424910 1.395194 0.000000 5 C 2.418775 2.798773 2.419838 1.395979 0.000000 6 C 1.395821 2.421478 2.795062 2.417329 1.396165 7 H 1.087429 2.153395 3.408018 3.879706 3.404825 8 H 3.879596 3.409100 2.151759 1.087554 2.157856 9 H 3.403808 3.885129 3.402969 2.154547 1.086359 10 H 2.153183 3.403900 3.881397 3.402710 2.156736 11 O 4.139071 2.846042 2.405127 3.545801 4.656861 12 C 2.538583 1.498809 2.489518 3.778364 4.295713 13 H 3.212736 2.167229 2.876273 4.166402 4.784912 14 H 2.693022 2.173418 3.418968 4.591222 4.857012 15 C 3.771182 2.478834 1.504012 2.550730 3.821206 16 H 4.210037 2.882367 2.177292 3.253719 4.467015 17 H 4.569916 3.401838 2.165708 2.687641 4.071766 18 O 5.134606 3.888666 4.165983 5.547423 6.480779 19 S 4.071092 2.874638 3.219380 4.557540 5.397529 6 7 8 9 10 6 C 0.000000 7 H 2.157363 0.000000 8 H 3.403888 4.966957 0.000000 9 H 2.156853 4.303019 2.484144 0.000000 10 H 1.086340 2.481615 4.302717 2.486532 0.000000 11 O 4.892739 4.806412 3.863976 5.584292 5.932951 12 C 3.811954 2.757967 4.640422 5.381826 4.688160 13 H 4.402751 3.435530 4.935262 5.845845 5.283746 14 H 4.082635 2.465254 5.537225 5.927574 4.775736 15 C 4.295376 4.629922 2.774884 4.701340 5.381220 16 H 4.850436 4.972183 3.471544 5.356124 5.920196 17 H 4.837069 5.514651 2.467933 4.768773 5.906358 18 O 6.307213 5.370962 6.055395 7.526833 7.259579 19 S 5.197008 4.374158 5.151975 6.438850 6.138304 11 12 13 14 15 11 O 0.000000 12 C 2.678489 0.000000 13 H 3.088465 1.096819 0.000000 14 H 3.567752 1.093859 1.777104 0.000000 15 C 1.449604 2.790245 2.923521 3.858435 0.000000 16 H 2.087807 2.843921 2.552294 3.926175 1.098397 17 H 2.033553 3.871439 3.997263 4.926782 1.092365 18 O 2.625834 2.646062 2.463832 3.125543 3.347588 19 S 1.684089 1.883302 2.340524 2.424889 2.691917 16 17 18 19 16 H 0.000000 17 H 1.774072 0.000000 18 O 3.017874 4.179003 0.000000 19 S 2.862076 3.577836 1.492929 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 -1.743878 -1.487161 -0.049506 2 6 0 -0.640099 -0.663359 0.184526 3 6 0 -0.814845 0.730384 0.251360 4 6 0 -2.089341 1.279273 0.106630 5 6 0 -3.193289 0.448736 -0.094031 6 6 0 -3.018744 -0.933842 -0.179398 7 1 0 -1.606966 -2.563893 -0.115891 8 1 0 -2.217099 2.358749 0.141013 9 1 0 -4.184461 0.880741 -0.199501 10 1 0 -3.873872 -1.581712 -0.350147 11 8 0 1.374826 1.168933 -0.641755 12 6 0 0.736991 -1.209670 0.411678 13 1 0 1.068914 -1.083210 1.449390 14 1 0 0.826255 -2.267138 0.146498 15 6 0 0.430217 1.563527 0.384578 16 1 0 0.903158 1.462483 1.370779 17 1 0 0.235667 2.623738 0.207477 18 8 0 3.214558 -0.288788 0.535292 19 16 0 2.133204 -0.327390 -0.493308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4770104 0.6697144 0.5608370 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.8581990300 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000796 -0.000241 0.000913 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249673817 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389636 0.000083873 -0.000068701 2 6 0.001696845 0.000337807 0.000454375 3 6 -0.000359574 -0.000145841 -0.000307370 4 6 0.000344821 0.000008635 -0.000280884 5 6 -0.000133688 -0.000157787 -0.000034813 6 6 0.000002818 0.000012487 0.000012397 7 1 -0.000076937 -0.000005589 0.000056992 8 1 -0.000067094 -0.000018083 0.000115581 9 1 -0.000045476 0.000000772 -0.000005532 10 1 -0.000081421 -0.000032716 -0.000050328 11 8 0.000979077 -0.001085085 -0.001441228 12 6 -0.000917829 -0.000001229 -0.000800127 13 1 -0.000094354 -0.000707629 0.000583642 14 1 -0.000033441 -0.000327114 0.000279824 15 6 -0.000871022 0.000405668 0.001161514 16 1 0.000399283 -0.000108012 -0.000055299 17 1 0.000023048 0.000294729 0.000138074 18 8 -0.001458143 0.000247959 -0.001763722 19 16 0.001082723 0.001197155 0.002005605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005605 RMS 0.000663617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002250389 RMS 0.000370829 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.50D-04 DEPred=-3.13D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.7924D-01 6.9924D-01 Trust test= 1.12D+00 RLast= 2.33D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00554 0.01064 0.01449 0.01662 0.01808 Eigenvalues --- 0.02080 0.02102 0.02111 0.02116 0.02125 Eigenvalues --- 0.02128 0.04114 0.06396 0.06854 0.07316 Eigenvalues --- 0.07670 0.10189 0.11374 0.11516 0.11813 Eigenvalues --- 0.14616 0.15998 0.15999 0.16004 0.16073 Eigenvalues --- 0.18678 0.21999 0.22443 0.22702 0.23595 Eigenvalues --- 0.24219 0.25047 0.31236 0.32456 0.32737 Eigenvalues --- 0.32917 0.33057 0.33332 0.34886 0.34902 Eigenvalues --- 0.34987 0.35033 0.36751 0.39797 0.40172 Eigenvalues --- 0.41672 0.45106 0.45374 0.45865 0.46949 Eigenvalues --- 0.89976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.62975937D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17019 -0.17019 Iteration 1 RMS(Cart)= 0.01040863 RMS(Int)= 0.00013583 Iteration 2 RMS(Cart)= 0.00012603 RMS(Int)= 0.00007279 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64004 0.00048 -0.00028 0.00079 0.00050 2.64055 R2 2.63772 -0.00001 0.00041 -0.00035 0.00007 2.63779 R3 2.05494 -0.00001 -0.00005 0.00010 0.00005 2.05500 R4 2.65742 0.00018 0.00092 0.00089 0.00186 2.65928 R5 2.83234 -0.00071 -0.00109 -0.00135 -0.00239 2.82995 R6 2.63653 -0.00005 -0.00010 -0.00042 -0.00053 2.63600 R7 2.84217 0.00017 -0.00037 0.00026 -0.00011 2.84206 R8 2.63802 0.00015 0.00025 0.00013 0.00038 2.63840 R9 2.05518 -0.00001 0.00004 0.00002 0.00006 2.05524 R10 2.63837 -0.00017 -0.00025 -0.00017 -0.00040 2.63797 R11 2.05292 0.00004 0.00006 0.00002 0.00008 2.05300 R12 2.05288 0.00009 0.00006 0.00011 0.00017 2.05306 R13 2.73935 0.00110 0.00043 0.00205 0.00242 2.74177 R14 3.18247 -0.00088 -0.00045 -0.00257 -0.00308 3.17939 R15 2.07269 0.00041 -0.00010 0.00068 0.00058 2.07327 R16 2.06709 0.00026 -0.00023 0.00064 0.00041 2.06751 R17 3.55893 0.00052 0.00386 0.00387 0.00775 3.56667 R18 2.07567 0.00012 0.00003 0.00000 0.00002 2.07569 R19 2.06427 0.00025 0.00022 0.00025 0.00047 2.06474 R20 2.82123 -0.00225 0.00141 -0.00187 -0.00046 2.82077 A1 2.09838 0.00025 -0.00023 0.00107 0.00082 2.09921 A2 2.08820 -0.00006 0.00014 -0.00014 0.00001 2.08820 A3 2.09650 -0.00020 0.00009 -0.00095 -0.00085 2.09566 A4 2.08773 -0.00039 0.00019 -0.00139 -0.00120 2.08653 A5 2.13693 -0.00008 0.00016 -0.00165 -0.00143 2.13550 A6 2.05808 0.00047 -0.00032 0.00314 0.00274 2.06082 A7 2.09266 0.00008 -0.00020 0.00031 0.00011 2.09278 A8 2.03797 0.00013 -0.00069 0.00038 -0.00045 2.03751 A9 2.15013 -0.00021 0.00071 -0.00101 -0.00023 2.14990 A10 2.09814 0.00015 -0.00005 0.00046 0.00039 2.09854 A11 2.08808 -0.00002 0.00021 -0.00012 0.00009 2.08818 A12 2.09691 -0.00013 -0.00017 -0.00031 -0.00047 2.09644 A13 2.09334 -0.00005 0.00015 -0.00026 -0.00010 2.09324 A14 2.09310 0.00004 -0.00004 0.00001 -0.00004 2.09307 A15 2.09661 0.00001 -0.00010 0.00023 0.00012 2.09674 A16 2.09561 -0.00004 0.00012 -0.00024 -0.00011 2.09550 A17 2.09113 0.00005 0.00004 -0.00005 -0.00001 2.09112 A18 2.09645 -0.00001 -0.00016 0.00028 0.00012 2.09657 A19 2.06337 -0.00039 -0.00420 -0.00639 -0.01100 2.05237 A20 1.95995 -0.00008 0.00026 0.00092 0.00115 1.96111 A21 1.97209 0.00032 0.00120 -0.00081 0.00044 1.97253 A22 2.02369 -0.00083 0.00009 -0.00142 -0.00149 2.02221 A23 1.89244 -0.00042 0.00174 -0.00347 -0.00174 1.89070 A24 1.74799 0.00064 -0.00519 0.00291 -0.00224 1.74575 A25 1.85032 0.00041 0.00149 0.00208 0.00362 1.85394 A26 1.90280 -0.00066 -0.00264 -0.00401 -0.00685 1.89595 A27 1.96601 0.00046 0.00057 0.00278 0.00333 1.96934 A28 1.95611 0.00014 0.00106 0.00252 0.00367 1.95977 A29 1.90718 0.00001 0.00016 -0.00362 -0.00343 1.90374 A30 1.83948 0.00013 0.00060 0.00163 0.00234 1.84182 A31 1.88760 -0.00011 0.00026 0.00049 0.00072 1.88832 A32 1.69587 0.00071 -0.00091 0.00264 0.00133 1.69720 A33 1.94328 -0.00026 0.00108 -0.00153 -0.00037 1.94291 A34 1.79058 0.00061 -0.00320 0.00481 0.00164 1.79222 D1 -0.03092 -0.00001 -0.00065 -0.00129 -0.00194 -0.03286 D2 3.07761 -0.00006 0.00005 0.00220 0.00226 3.07986 D3 3.12589 0.00003 -0.00067 -0.00007 -0.00073 3.12516 D4 -0.04877 -0.00002 0.00003 0.00343 0.00346 -0.04530 D5 0.01533 -0.00003 0.00016 0.00077 0.00093 0.01627 D6 -3.12960 0.00000 0.00039 -0.00001 0.00038 -3.12922 D7 -3.14155 -0.00007 0.00018 -0.00046 -0.00027 3.14136 D8 -0.00330 -0.00004 0.00041 -0.00123 -0.00082 -0.00412 D9 0.01894 0.00005 0.00067 0.00022 0.00088 0.01982 D10 -3.05035 0.00010 0.00396 0.00503 0.00897 -3.04137 D11 -3.09107 0.00011 0.00000 -0.00303 -0.00306 -3.09413 D12 0.12283 0.00015 0.00329 0.00178 0.00503 0.12786 D13 -1.91305 0.00029 -0.00635 0.00977 0.00338 -1.90967 D14 0.23433 -0.00008 -0.00295 0.00524 0.00229 0.23662 D15 2.37532 0.00007 0.00017 0.00627 0.00645 2.38177 D16 1.19601 0.00023 -0.00566 0.01312 0.00744 1.20345 D17 -2.93980 -0.00014 -0.00225 0.00860 0.00636 -2.93344 D18 -0.79881 0.00001 0.00086 0.00963 0.01052 -0.78829 D19 0.00865 -0.00006 -0.00020 0.00137 0.00118 0.00983 D20 -3.12230 -0.00007 0.00040 -0.00097 -0.00055 -3.12286 D21 3.07308 -0.00009 -0.00376 -0.00370 -0.00746 3.06562 D22 -0.05787 -0.00010 -0.00315 -0.00604 -0.00920 -0.06706 D23 0.89012 0.00020 0.00204 0.00092 0.00288 0.89299 D24 -1.23002 0.00033 0.00331 0.00648 0.00982 -1.22020 D25 2.91968 0.00003 0.00176 0.00189 0.00361 2.92329 D26 -2.17657 0.00023 0.00548 0.00584 0.01124 -2.16532 D27 1.98648 0.00036 0.00675 0.01140 0.01819 2.00467 D28 -0.14700 0.00006 0.00520 0.00681 0.01198 -0.13502 D29 -0.02437 0.00001 -0.00029 -0.00192 -0.00222 -0.02658 D30 3.13446 0.00001 -0.00051 -0.00068 -0.00119 3.13327 D31 3.10653 0.00002 -0.00090 0.00043 -0.00047 3.10606 D32 -0.01783 0.00002 -0.00112 0.00167 0.00056 -0.01728 D33 0.01241 0.00003 0.00031 0.00085 0.00116 0.01357 D34 -3.12583 0.00001 0.00008 0.00163 0.00172 -3.12412 D35 3.13673 0.00003 0.00053 -0.00039 0.00013 3.13686 D36 -0.00151 0.00001 0.00030 0.00038 0.00069 -0.00082 D37 -1.24613 -0.00022 -0.01240 -0.01389 -0.02619 -1.27231 D38 0.90941 -0.00006 -0.01331 -0.01538 -0.02866 0.88075 D39 2.93424 -0.00011 -0.01262 -0.01568 -0.02824 2.90600 D40 0.52889 0.00047 0.01335 0.02045 0.03367 0.56256 D41 -1.33095 -0.00046 0.01700 0.01436 0.03136 -1.29959 D42 0.44427 -0.00035 -0.00847 -0.01917 -0.02768 0.41660 D43 2.43087 -0.00027 -0.00839 -0.01885 -0.02728 2.40359 D44 -1.66847 -0.00027 -0.00525 -0.02155 -0.02683 -1.69530 D45 0.31813 -0.00019 -0.00518 -0.02123 -0.02643 0.29170 D46 2.64814 -0.00019 -0.00563 -0.01955 -0.02520 2.62294 D47 -1.64844 -0.00011 -0.00556 -0.01923 -0.02480 -1.67325 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.058377 0.001800 NO RMS Displacement 0.010440 0.001200 NO Predicted change in Energy=-4.893391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738631 -1.553302 0.001555 2 6 0 -0.666418 -0.685320 0.223950 3 6 0 -0.889330 0.704085 0.236405 4 6 0 -2.178582 1.203328 0.051028 5 6 0 -3.251075 0.329033 -0.135223 6 6 0 -3.029032 -1.048760 -0.167934 7 1 0 -1.565519 -2.626596 -0.023686 8 1 0 -2.343290 2.278345 0.043946 9 1 0 -4.254255 0.723185 -0.271394 10 1 0 -3.858963 -1.731132 -0.328916 11 8 0 1.285575 1.177874 -0.661588 12 6 0 0.722513 -1.178711 0.488668 13 1 0 1.034082 -1.011384 1.527230 14 1 0 0.850596 -2.240464 0.257843 15 6 0 0.325668 1.583413 0.347955 16 1 0 0.800782 1.530548 1.336880 17 1 0 0.100291 2.630762 0.133322 18 8 0 3.153776 -0.131990 0.634202 19 16 0 2.105793 -0.271042 -0.419606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397316 0.000000 3 C 2.423276 1.407229 0.000000 4 C 2.791955 2.425600 1.394912 0.000000 5 C 2.418549 2.799709 2.420044 1.396182 0.000000 6 C 1.395859 2.422314 2.795404 2.417253 1.395954 7 H 1.087458 2.153661 3.408565 3.879400 3.404303 8 H 3.879295 3.409929 2.151590 1.087585 2.157776 9 H 3.403712 3.886107 3.403079 2.154742 1.086401 10 H 2.153286 3.404662 3.881829 3.402807 2.156692 11 O 4.128547 2.840061 2.400224 3.536785 4.645297 12 C 2.536697 1.497545 2.491304 3.779152 4.295572 13 H 3.210810 2.167155 2.882460 4.171970 4.787802 14 H 2.691091 2.172775 3.420259 4.591121 4.855977 15 C 3.770982 2.479267 1.503955 2.550274 3.820998 16 H 4.212107 2.881209 2.179579 3.261457 4.475296 17 H 4.572241 3.404770 2.168423 2.690279 4.074522 18 O 5.133812 3.881799 4.147767 5.527858 6.467355 19 S 4.074452 2.875925 3.217450 4.555341 5.397870 6 7 8 9 10 6 C 0.000000 7 H 2.156906 0.000000 8 H 3.403640 4.966684 0.000000 9 H 2.156772 4.302521 2.483898 0.000000 10 H 1.086431 2.480908 4.302580 2.486611 0.000000 11 O 4.880310 4.796837 3.857134 5.572137 5.919396 12 C 3.810788 2.755716 4.642000 5.381740 4.686527 13 H 4.402713 3.431061 4.942580 5.848956 5.282538 14 H 4.080803 2.462918 5.537716 5.926450 4.773222 15 C 4.295171 4.630214 2.774652 4.700988 5.381032 16 H 4.856416 4.973165 3.480815 5.365798 5.926775 17 H 4.839659 5.517190 2.470481 4.771239 5.908932 18 O 6.301667 5.378441 6.031241 7.512014 7.256953 19 S 5.199482 4.379945 5.148650 6.438995 6.141531 11 12 13 14 15 11 O 0.000000 12 C 2.682092 0.000000 13 H 3.105965 1.097126 0.000000 14 H 3.566454 1.094077 1.776414 0.000000 15 C 1.450882 2.794032 2.936922 3.860791 0.000000 16 H 2.086450 2.840013 2.559703 3.922669 1.098408 17 H 2.036581 3.876276 4.010009 4.930244 1.092612 18 O 2.623926 2.651008 2.462506 3.145147 3.320051 19 S 1.682459 1.887402 2.342400 2.431682 2.682722 16 17 18 19 16 H 0.000000 17 H 1.774742 0.000000 18 O 2.965530 4.148187 0.000000 19 S 2.834435 3.570467 1.492687 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 -1.747555 -1.484277 -0.052406 2 6 0 -0.639956 -0.666116 0.184938 3 6 0 -0.810142 0.728984 0.255812 4 6 0 -2.082498 1.282581 0.112908 5 6 0 -3.190031 0.456685 -0.088568 6 6 0 -3.020602 -0.925981 -0.179208 7 1 0 -1.615425 -2.561381 -0.122775 8 1 0 -2.206688 2.362383 0.150905 9 1 0 -4.179719 0.892799 -0.191474 10 1 0 -3.878139 -1.570218 -0.352183 11 8 0 1.366285 1.157391 -0.661090 12 6 0 0.733496 -1.220719 0.405583 13 1 0 1.067873 -1.106563 1.444257 14 1 0 0.817750 -2.276440 0.131065 15 6 0 0.438759 1.557609 0.380342 16 1 0 0.927448 1.447827 1.357906 17 1 0 0.249558 2.620302 0.210963 18 8 0 3.204495 -0.271306 0.549199 19 16 0 2.135142 -0.329374 -0.490622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4775517 0.6706506 0.5620796 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.1058052139 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 -0.000115 0.000642 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249742945 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335820 0.000114339 0.000120795 2 6 0.000771262 0.000719649 0.000116675 3 6 -0.000139927 -0.000366975 -0.000296387 4 6 0.000010361 -0.000040349 -0.000049703 5 6 -0.000099008 0.000010671 -0.000082348 6 6 0.000013138 -0.000037429 0.000014425 7 1 -0.000014659 0.000013908 0.000029445 8 1 -0.000010865 -0.000036457 0.000058725 9 1 -0.000015965 -0.000003395 -0.000014724 10 1 -0.000033815 -0.000000505 -0.000014968 11 8 0.001094996 -0.000912901 -0.000723420 12 6 0.000172793 0.000406993 -0.000223135 13 1 -0.000256048 -0.000604167 0.000412856 14 1 0.000043639 -0.000102262 -0.000016587 15 6 -0.000739446 0.000291588 0.000925596 16 1 0.000126083 0.000001942 -0.000041882 17 1 -0.000111772 -0.000000290 0.000102838 18 8 -0.001430654 0.000258652 -0.001374415 19 16 0.000955707 0.000286989 0.001056215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430654 RMS 0.000470117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950570 RMS 0.000276796 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.91D-05 DEPred=-4.89D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.1760D+00 3.0322D-01 Trust test= 1.41D+00 RLast= 1.01D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00359 0.01172 0.01472 0.01666 0.01888 Eigenvalues --- 0.02079 0.02104 0.02109 0.02115 0.02126 Eigenvalues --- 0.02131 0.04127 0.06301 0.06800 0.07544 Eigenvalues --- 0.07708 0.10329 0.11339 0.11682 0.11947 Eigenvalues --- 0.13846 0.15998 0.15999 0.16006 0.16073 Eigenvalues --- 0.18792 0.21729 0.22003 0.22537 0.23250 Eigenvalues --- 0.24358 0.25006 0.31320 0.32392 0.32733 Eigenvalues --- 0.32904 0.33075 0.33174 0.34885 0.34900 Eigenvalues --- 0.34986 0.35033 0.36160 0.39411 0.40625 Eigenvalues --- 0.41577 0.45212 0.45597 0.45918 0.46949 Eigenvalues --- 0.86541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.47096279D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83787 -0.96594 0.12807 Iteration 1 RMS(Cart)= 0.01136142 RMS(Int)= 0.00011365 Iteration 2 RMS(Cart)= 0.00011810 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64055 0.00031 0.00063 0.00021 0.00084 2.64138 R2 2.63779 0.00000 -0.00025 0.00016 -0.00008 2.63771 R3 2.05500 -0.00002 0.00008 -0.00001 0.00007 2.05507 R4 2.65928 -0.00036 0.00086 -0.00089 -0.00002 2.65925 R5 2.82995 -0.00001 -0.00118 0.00040 -0.00079 2.82916 R6 2.63600 0.00010 -0.00037 0.00031 -0.00006 2.63594 R7 2.84206 -0.00008 0.00019 -0.00120 -0.00100 2.84106 R8 2.63840 0.00000 0.00013 -0.00011 0.00002 2.63842 R9 2.05524 -0.00003 0.00002 -0.00005 -0.00003 2.05521 R10 2.63797 -0.00011 -0.00015 -0.00006 -0.00021 2.63776 R11 2.05300 0.00002 0.00002 0.00004 0.00006 2.05306 R12 2.05306 0.00003 0.00010 0.00000 0.00010 2.05315 R13 2.74177 0.00109 0.00170 0.00271 0.00442 2.74619 R14 3.17939 -0.00068 -0.00224 -0.00179 -0.00403 3.17536 R15 2.07327 0.00023 0.00056 0.00031 0.00087 2.07413 R16 2.06751 0.00011 0.00052 0.00008 0.00060 2.06810 R17 3.56667 0.00009 0.00359 0.00130 0.00487 3.57155 R18 2.07569 0.00002 0.00000 -0.00014 -0.00015 2.07554 R19 2.06474 0.00000 0.00022 -0.00021 0.00001 2.06475 R20 2.82077 -0.00195 -0.00144 -0.00134 -0.00278 2.81799 A1 2.09921 0.00022 0.00086 0.00067 0.00153 2.10073 A2 2.08820 -0.00010 -0.00010 -0.00046 -0.00056 2.08765 A3 2.09566 -0.00012 -0.00078 -0.00019 -0.00096 2.09469 A4 2.08653 -0.00031 -0.00115 -0.00092 -0.00206 2.08446 A5 2.13550 -0.00005 -0.00132 -0.00109 -0.00240 2.13310 A6 2.06082 0.00035 0.00254 0.00198 0.00449 2.06531 A7 2.09278 0.00015 0.00025 0.00064 0.00089 2.09367 A8 2.03751 -0.00011 0.00014 -0.00084 -0.00071 2.03681 A9 2.14990 -0.00004 -0.00073 0.00020 -0.00051 2.14939 A10 2.09854 0.00011 0.00036 0.00027 0.00063 2.09916 A11 2.08818 -0.00005 -0.00008 -0.00020 -0.00027 2.08790 A12 2.09644 -0.00006 -0.00027 -0.00008 -0.00035 2.09609 A13 2.09324 -0.00013 -0.00019 -0.00060 -0.00079 2.09244 A14 2.09307 0.00008 0.00000 0.00028 0.00028 2.09334 A15 2.09674 0.00006 0.00018 0.00035 0.00053 2.09726 A16 2.09550 -0.00004 -0.00018 0.00005 -0.00013 2.09536 A17 2.09112 0.00004 -0.00004 -0.00001 -0.00005 2.09107 A18 2.09657 0.00000 0.00022 -0.00004 0.00018 2.09674 A19 2.05237 -0.00005 -0.00605 -0.00156 -0.00764 2.04473 A20 1.96111 -0.00021 0.00077 0.00019 0.00099 1.96209 A21 1.97253 0.00021 -0.00053 -0.00164 -0.00214 1.97039 A22 2.02221 -0.00035 -0.00131 0.00077 -0.00060 2.02160 A23 1.89070 -0.00023 -0.00277 -0.00040 -0.00318 1.88752 A24 1.74575 0.00063 0.00203 0.00372 0.00578 1.75153 A25 1.85394 -0.00001 0.00191 -0.00222 -0.00029 1.85365 A26 1.89595 -0.00028 -0.00375 -0.00149 -0.00520 1.89075 A27 1.96934 0.00022 0.00236 0.00073 0.00304 1.97239 A28 1.95977 -0.00009 0.00227 -0.00078 0.00150 1.96128 A29 1.90374 0.00000 -0.00299 0.00034 -0.00266 1.90108 A30 1.84182 0.00019 0.00151 0.00096 0.00245 1.84427 A31 1.88832 -0.00003 0.00041 0.00028 0.00069 1.88901 A32 1.69720 0.00017 0.00180 -0.00086 0.00086 1.69806 A33 1.94291 -0.00031 -0.00112 -0.00489 -0.00599 1.93692 A34 1.79222 0.00020 0.00378 -0.00342 0.00039 1.79261 D1 -0.03286 0.00005 -0.00113 0.00257 0.00145 -0.03141 D2 3.07986 0.00001 0.00186 0.00118 0.00304 3.08290 D3 3.12516 0.00004 -0.00011 0.00104 0.00093 3.12609 D4 -0.04530 0.00000 0.00288 -0.00036 0.00252 -0.04279 D5 0.01627 -0.00003 0.00066 -0.00097 -0.00032 0.01595 D6 -3.12922 -0.00002 0.00003 -0.00101 -0.00099 -3.13021 D7 3.14136 -0.00001 -0.00036 0.00057 0.00021 3.14157 D8 -0.00412 -0.00001 -0.00099 0.00053 -0.00046 -0.00459 D9 0.01982 -0.00003 0.00023 -0.00155 -0.00133 0.01849 D10 -3.04137 -0.00005 0.00453 -0.00151 0.00302 -3.03836 D11 -3.09413 0.00001 -0.00256 -0.00017 -0.00275 -3.09688 D12 0.12786 0.00000 0.00174 -0.00013 0.00160 0.12946 D13 -1.90967 0.00031 0.00761 0.01168 0.01927 -1.89040 D14 0.23662 0.00001 0.00414 0.01004 0.01418 0.25080 D15 2.38177 -0.00012 0.00528 0.00621 0.01147 2.39324 D16 1.20345 0.00026 0.01049 0.01026 0.02074 1.22420 D17 -2.93344 -0.00004 0.00703 0.00862 0.01565 -2.91779 D18 -0.78829 -0.00018 0.00816 0.00479 0.01294 -0.77535 D19 0.00983 -0.00002 0.00114 -0.00107 0.00007 0.00990 D20 -3.12286 -0.00003 -0.00077 0.00008 -0.00069 -3.12354 D21 3.06562 0.00000 -0.00342 -0.00116 -0.00457 3.06105 D22 -0.06706 -0.00001 -0.00534 -0.00001 -0.00533 -0.07239 D23 0.89299 0.00005 0.00088 -0.00026 0.00062 0.89361 D24 -1.22020 0.00010 0.00574 -0.00013 0.00562 -1.21458 D25 2.92329 0.00005 0.00170 -0.00047 0.00125 2.92454 D26 -2.16532 0.00002 0.00530 -0.00024 0.00505 -2.16028 D27 2.00467 0.00007 0.01016 -0.00011 0.01005 2.01472 D28 -0.13502 0.00002 0.00612 -0.00044 0.00567 -0.12935 D29 -0.02658 0.00004 -0.00164 0.00268 0.00104 -0.02554 D30 3.13327 0.00002 -0.00062 0.00095 0.00033 3.13360 D31 3.10606 0.00005 0.00028 0.00152 0.00180 3.10786 D32 -0.01728 0.00002 0.00131 -0.00021 0.00110 -0.01618 D33 0.01357 -0.00002 0.00074 -0.00165 -0.00092 0.01265 D34 -3.12412 -0.00002 0.00138 -0.00161 -0.00024 -3.12436 D35 3.13686 0.00001 -0.00029 0.00008 -0.00021 3.13665 D36 -0.00082 0.00001 0.00035 0.00012 0.00046 -0.00036 D37 -1.27231 -0.00012 -0.01261 -0.00699 -0.01957 -1.29188 D38 0.88075 -0.00003 -0.01400 -0.00683 -0.02078 0.85997 D39 2.90600 0.00003 -0.01417 -0.00583 -0.01998 2.88601 D40 0.56256 0.00002 0.01816 0.00946 0.02767 0.59023 D41 -1.29959 -0.00020 0.01348 0.01483 0.02835 -1.27124 D42 0.41660 -0.00007 -0.01682 -0.00948 -0.02630 0.39029 D43 2.40359 -0.00030 -0.01654 -0.01571 -0.03226 2.37134 D44 -1.69530 -0.00006 -0.01853 -0.01259 -0.03110 -1.72640 D45 0.29170 -0.00030 -0.01825 -0.01882 -0.03706 0.25464 D46 2.62294 -0.00006 -0.01688 -0.01291 -0.02980 2.59314 D47 -1.67325 -0.00029 -0.01660 -0.01913 -0.03575 -1.70900 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.060412 0.001800 NO RMS Displacement 0.011363 0.001200 NO Predicted change in Energy=-3.109871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738669 -1.552100 0.004418 2 6 0 -0.664441 -0.685533 0.225386 3 6 0 -0.887944 0.703769 0.237499 4 6 0 -2.176934 1.203560 0.052031 5 6 0 -3.250379 0.330401 -0.134152 6 6 0 -3.028925 -1.047411 -0.165363 7 1 0 -1.566848 -2.625660 -0.019990 8 1 0 -2.340961 2.278668 0.045525 9 1 0 -4.253223 0.725365 -0.270685 10 1 0 -3.858994 -1.729775 -0.326015 11 8 0 1.279229 1.170463 -0.674666 12 6 0 0.722887 -1.184326 0.485990 13 1 0 1.031389 -1.037734 1.529076 14 1 0 0.848052 -2.243138 0.239112 15 6 0 0.327297 1.582588 0.343089 16 1 0 0.812126 1.528375 1.327128 17 1 0 0.102587 2.630398 0.129973 18 8 0 3.137598 -0.100022 0.657107 19 16 0 2.110135 -0.266019 -0.410827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397759 0.000000 3 C 2.422189 1.407216 0.000000 4 C 2.790700 2.426182 1.394878 0.000000 5 C 2.418322 2.801511 2.420460 1.396193 0.000000 6 C 1.395814 2.423721 2.795125 2.416613 1.395845 7 H 1.087497 2.153750 3.407683 3.878185 3.403764 8 H 3.878045 3.410213 2.151377 1.087568 2.157561 9 H 3.403749 3.887939 3.403501 2.154947 1.086431 10 H 2.153261 3.405826 3.881600 3.402455 2.156745 11 O 4.120827 2.834196 2.397183 3.531890 4.638449 12 C 2.535040 1.497127 2.494278 3.781439 4.297187 13 H 3.203494 2.167832 2.895659 4.183108 4.792876 14 H 2.687701 2.171165 3.420225 4.589691 4.853820 15 C 3.769507 2.478260 1.503424 2.549421 3.820405 16 H 4.212534 2.880187 2.181171 3.265862 4.480449 17 H 4.571572 3.404824 2.169012 2.690382 4.074571 18 O 5.129572 3.871009 4.126395 5.505424 6.451171 19 S 4.079182 2.877331 3.217031 4.555531 5.400683 6 7 8 9 10 6 C 0.000000 7 H 2.156310 0.000000 8 H 3.403023 4.965479 0.000000 9 H 2.157019 4.302189 2.483845 0.000000 10 H 1.086483 2.479959 4.302334 2.487205 0.000000 11 O 4.872222 4.789499 3.853904 5.565010 5.910522 12 C 3.810393 2.752516 4.644729 5.383414 4.685136 13 H 4.399700 3.416423 4.957035 5.854467 5.275995 14 H 4.077292 2.458698 5.536606 5.924095 4.768562 15 C 4.294140 4.629143 2.773567 4.700288 5.380007 16 H 4.859616 4.972952 3.485313 5.371740 5.930243 17 H 4.839407 5.516851 2.470177 4.771034 5.908735 18 O 6.292853 5.382297 6.003900 7.494418 7.250856 19 S 5.203918 4.386441 5.147422 6.441646 6.146566 11 12 13 14 15 11 O 0.000000 12 C 2.683593 0.000000 13 H 3.129543 1.097584 0.000000 14 H 3.559997 1.094394 1.774999 0.000000 15 C 1.453220 2.798701 2.961149 3.862406 0.000000 16 H 2.086496 2.841518 2.583366 3.925479 1.098331 17 H 2.040426 3.881190 4.034272 4.931427 1.092619 18 O 2.615586 2.652513 2.464904 3.163809 3.290529 19 S 1.680326 1.889981 2.349992 2.433983 2.676612 16 17 18 19 16 H 0.000000 17 H 1.775128 0.000000 18 O 2.916921 4.116352 0.000000 19 S 2.815167 3.565381 1.491214 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 -1.751172 -1.480855 -0.052658 2 6 0 -0.639055 -0.667680 0.183292 3 6 0 -0.805911 0.727658 0.257106 4 6 0 -2.076672 1.285587 0.117217 5 6 0 -3.187665 0.464337 -0.084273 6 6 0 -3.022725 -0.918647 -0.176650 7 1 0 -1.623386 -2.558412 -0.124712 8 1 0 -2.197151 2.365680 0.158303 9 1 0 -4.175943 0.904194 -0.185100 10 1 0 -3.882411 -1.560157 -0.349417 11 8 0 1.362066 1.145914 -0.676394 12 6 0 0.731304 -1.231676 0.396395 13 1 0 1.063702 -1.141460 1.438539 14 1 0 0.809180 -2.283298 0.103607 15 6 0 0.445557 1.552321 0.375600 16 1 0 0.944951 1.437553 1.347076 17 1 0 0.259733 2.616263 0.210327 18 8 0 3.190538 -0.252247 0.565832 19 16 0 2.138658 -0.332249 -0.488145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4787366 0.6715444 0.5632140 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.4015824503 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000374 0.000053 0.000598 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249780624 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174016 0.000004317 0.000105882 2 6 -0.000307304 0.000434203 -0.000085967 3 6 0.000118719 -0.000291110 -0.000151254 4 6 -0.000190898 -0.000039621 0.000031640 5 6 0.000019644 0.000087185 0.000035029 6 6 0.000032016 -0.000071430 0.000000217 7 1 0.000005413 0.000018714 -0.000004687 8 1 0.000034025 -0.000017774 -0.000006998 9 1 0.000010941 -0.000013771 -0.000013616 10 1 -0.000003311 0.000009272 0.000010418 11 8 0.000489851 -0.000216709 -0.000409333 12 6 0.000613022 -0.000045384 -0.000133502 13 1 -0.000074195 -0.000061528 -0.000105192 14 1 -0.000064638 -0.000006462 -0.000122799 15 6 -0.000190628 0.000040750 0.000324987 16 1 -0.000007011 -0.000004009 -0.000064615 17 1 -0.000016692 -0.000097883 -0.000041107 18 8 0.000090235 -0.000024180 -0.000482462 19 16 -0.000385173 0.000295420 0.001113357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113357 RMS 0.000239754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514799 RMS 0.000120091 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.77D-05 DEPred=-3.11D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.1760D+00 3.1697D-01 Trust test= 1.21D+00 RLast= 1.06D-01 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.01201 0.01393 0.01661 0.01847 Eigenvalues --- 0.02080 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02127 0.04019 0.06311 0.06801 0.07684 Eigenvalues --- 0.07909 0.10111 0.11271 0.11751 0.12287 Eigenvalues --- 0.13566 0.15998 0.15999 0.16012 0.16083 Eigenvalues --- 0.18596 0.21898 0.22008 0.22745 0.23603 Eigenvalues --- 0.24313 0.24912 0.31300 0.32444 0.32778 Eigenvalues --- 0.32935 0.33043 0.33775 0.34886 0.34905 Eigenvalues --- 0.34991 0.35037 0.35775 0.38568 0.40511 Eigenvalues --- 0.41570 0.44841 0.45441 0.45950 0.46802 Eigenvalues --- 0.83765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.80689995D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89927 0.48607 -0.53410 0.14877 Iteration 1 RMS(Cart)= 0.00368535 RMS(Int)= 0.00004462 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64138 0.00011 0.00035 0.00005 0.00041 2.64179 R2 2.63771 -0.00005 -0.00032 0.00015 -0.00018 2.63753 R3 2.05507 -0.00002 0.00006 -0.00007 -0.00002 2.05505 R4 2.65925 -0.00030 -0.00009 -0.00054 -0.00065 2.65860 R5 2.82916 0.00037 0.00011 0.00108 0.00117 2.83033 R6 2.63594 0.00012 -0.00011 0.00040 0.00029 2.63623 R7 2.84106 0.00008 0.00039 -0.00043 -0.00005 2.84101 R8 2.63842 -0.00007 -0.00007 -0.00013 -0.00021 2.63821 R9 2.05521 -0.00002 -0.00001 -0.00005 -0.00006 2.05515 R10 2.63776 0.00001 0.00008 -0.00007 0.00000 2.63777 R11 2.05306 -0.00001 -0.00003 0.00000 -0.00003 2.05303 R12 2.05315 0.00000 0.00000 -0.00001 0.00000 2.05315 R13 2.74619 0.00030 0.00011 0.00103 0.00119 2.74737 R14 3.17536 -0.00028 -0.00038 -0.00097 -0.00132 3.17403 R15 2.07413 -0.00013 0.00022 -0.00038 -0.00016 2.07398 R16 2.06810 0.00003 0.00030 -0.00007 0.00023 2.06833 R17 3.57155 -0.00026 -0.00088 -0.00021 -0.00111 3.57044 R18 2.07554 -0.00006 0.00000 -0.00017 -0.00017 2.07538 R19 2.06475 -0.00008 -0.00001 -0.00019 -0.00021 2.06454 R20 2.81799 -0.00029 -0.00113 0.00010 -0.00103 2.81696 A1 2.10073 0.00003 0.00036 0.00018 0.00055 2.10129 A2 2.08765 -0.00003 -0.00006 -0.00023 -0.00030 2.08735 A3 2.09469 -0.00001 -0.00031 0.00006 -0.00025 2.09444 A4 2.08446 0.00000 -0.00042 -0.00012 -0.00054 2.08392 A5 2.13310 0.00006 -0.00045 -0.00046 -0.00094 2.13216 A6 2.06531 -0.00006 0.00089 0.00053 0.00145 2.06676 A7 2.09367 -0.00001 0.00013 0.00001 0.00014 2.09380 A8 2.03681 0.00001 0.00050 0.00008 0.00066 2.03747 A9 2.14939 0.00000 -0.00065 0.00007 -0.00062 2.14877 A10 2.09916 0.00004 0.00013 0.00020 0.00034 2.09951 A11 2.08790 -0.00005 -0.00012 -0.00024 -0.00036 2.08754 A12 2.09609 0.00001 0.00000 0.00003 0.00002 2.09611 A13 2.09244 -0.00003 -0.00009 -0.00022 -0.00031 2.09213 A14 2.09334 0.00003 -0.00001 0.00019 0.00019 2.09353 A15 2.09726 0.00000 0.00008 0.00004 0.00013 2.09739 A16 2.09536 -0.00004 -0.00014 -0.00001 -0.00015 2.09521 A17 2.09107 0.00003 -0.00003 0.00012 0.00008 2.09116 A18 2.09674 0.00001 0.00017 -0.00011 0.00006 2.09681 A19 2.04473 -0.00020 0.00020 -0.00158 -0.00113 2.04360 A20 1.96209 -0.00006 0.00011 -0.00019 -0.00005 1.96205 A21 1.97039 -0.00004 -0.00066 -0.00077 -0.00145 1.96895 A22 2.02160 0.00005 -0.00059 0.00109 0.00056 2.02217 A23 1.88752 0.00004 -0.00187 0.00146 -0.00042 1.88710 A24 1.75153 -0.00003 0.00309 -0.00096 0.00213 1.75366 A25 1.85365 0.00004 0.00012 -0.00058 -0.00048 1.85317 A26 1.89075 0.00007 0.00019 0.00038 0.00073 1.89148 A27 1.97239 0.00004 0.00047 -0.00022 0.00024 1.97262 A28 1.96128 -0.00009 0.00033 -0.00074 -0.00045 1.96083 A29 1.90108 -0.00006 -0.00119 0.00053 -0.00068 1.90040 A30 1.84427 0.00000 0.00013 -0.00026 -0.00021 1.84407 A31 1.88901 0.00004 -0.00002 0.00033 0.00033 1.88934 A32 1.69806 0.00013 0.00122 0.00040 0.00183 1.69989 A33 1.93692 0.00012 -0.00048 0.00095 0.00042 1.93734 A34 1.79261 0.00049 0.00338 0.00036 0.00376 1.79638 D1 -0.03141 0.00000 -0.00032 0.00117 0.00085 -0.03056 D2 3.08290 -0.00002 0.00052 -0.00075 -0.00024 3.08266 D3 3.12609 0.00001 0.00021 0.00039 0.00060 3.12669 D4 -0.04279 -0.00002 0.00105 -0.00153 -0.00049 -0.04328 D5 0.01595 0.00000 0.00025 -0.00050 -0.00026 0.01569 D6 -3.13021 0.00000 -0.00009 -0.00012 -0.00021 -3.13042 D7 3.14157 0.00000 -0.00028 0.00028 -0.00001 3.14157 D8 -0.00459 0.00000 -0.00062 0.00067 0.00004 -0.00454 D9 0.01849 -0.00001 -0.00012 -0.00057 -0.00068 0.01780 D10 -3.03836 -0.00002 -0.00031 -0.00252 -0.00282 -3.04118 D11 -3.09688 0.00001 -0.00090 0.00129 0.00040 -3.09648 D12 0.12946 0.00000 -0.00110 -0.00065 -0.00174 0.12772 D13 -1.89040 0.00008 0.00491 0.00571 0.01064 -1.87976 D14 0.25080 0.00006 0.00203 0.00692 0.00895 0.25975 D15 2.39324 0.00013 0.00118 0.00636 0.00752 2.40076 D16 1.22420 0.00006 0.00572 0.00380 0.00953 1.23372 D17 -2.91779 0.00004 0.00284 0.00501 0.00784 -2.90995 D18 -0.77535 0.00011 0.00199 0.00445 0.00641 -0.76894 D19 0.00990 0.00001 0.00063 -0.00071 -0.00009 0.00981 D20 -3.12354 0.00001 -0.00050 0.00018 -0.00033 -3.12387 D21 3.06105 0.00002 0.00087 0.00137 0.00226 3.06331 D22 -0.07239 0.00002 -0.00025 0.00225 0.00202 -0.07037 D23 0.89361 -0.00002 -0.00073 -0.00051 -0.00119 0.89242 D24 -1.21458 -0.00002 0.00032 -0.00130 -0.00098 -1.21556 D25 2.92454 -0.00003 -0.00028 -0.00101 -0.00125 2.92329 D26 -2.16028 -0.00003 -0.00096 -0.00252 -0.00345 -2.16372 D27 2.01472 -0.00003 0.00010 -0.00331 -0.00324 2.01149 D28 -0.12935 -0.00004 -0.00051 -0.00302 -0.00350 -0.13285 D29 -0.02554 0.00000 -0.00071 0.00138 0.00068 -0.02486 D30 3.13360 0.00000 -0.00005 0.00047 0.00043 3.13403 D31 3.10786 0.00000 0.00042 0.00050 0.00093 3.10879 D32 -0.01618 0.00000 0.00108 -0.00042 0.00067 -0.01551 D33 0.01265 0.00000 0.00027 -0.00078 -0.00051 0.01214 D34 -3.12436 -0.00001 0.00061 -0.00117 -0.00056 -3.12492 D35 3.13665 -0.00001 -0.00039 0.00013 -0.00025 3.13640 D36 -0.00036 -0.00001 -0.00005 -0.00025 -0.00030 -0.00066 D37 -1.29188 -0.00008 0.00272 -0.00250 0.00019 -1.29170 D38 0.85997 -0.00002 0.00269 -0.00219 0.00051 0.86048 D39 2.88601 -0.00001 0.00216 -0.00168 0.00045 2.88647 D40 0.59023 0.00011 -0.00148 0.00474 0.00339 0.59362 D41 -1.27124 -0.00051 -0.00563 0.00394 -0.00166 -1.27290 D42 0.39029 -0.00023 -0.00061 -0.00625 -0.00685 0.38344 D43 2.37134 0.00006 0.00007 -0.00505 -0.00495 2.36639 D44 -1.72640 -0.00016 -0.00261 -0.00593 -0.00853 -1.73492 D45 0.25464 0.00013 -0.00193 -0.00472 -0.00662 0.24802 D46 2.59314 -0.00021 -0.00179 -0.00696 -0.00875 2.58439 D47 -1.70900 0.00008 -0.00110 -0.00575 -0.00685 -1.71584 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.019520 0.001800 NO RMS Displacement 0.003685 0.001200 NO Predicted change in Energy=-7.081472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739082 -1.551662 0.005700 2 6 0 -0.663900 -0.685260 0.224029 3 6 0 -0.887447 0.703691 0.235297 4 6 0 -2.176766 1.203464 0.050902 5 6 0 -3.250664 0.330662 -0.133506 6 6 0 -3.029450 -1.047223 -0.163206 7 1 0 -1.567559 -2.625286 -0.017542 8 1 0 -2.340404 2.278598 0.044122 9 1 0 -4.253513 0.725735 -0.269575 10 1 0 -3.859773 -1.729724 -0.321947 11 8 0 1.282022 1.170993 -0.674024 12 6 0 0.723539 -1.186006 0.483845 13 1 0 1.029446 -1.048064 1.528786 14 1 0 0.847679 -2.243292 0.229493 15 6 0 0.327037 1.583422 0.341643 16 1 0 0.810507 1.530970 1.326346 17 1 0 0.101582 2.630544 0.126508 18 8 0 3.138252 -0.095660 0.663093 19 16 0 2.112475 -0.264030 -0.405328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397976 0.000000 3 C 2.421696 1.406870 0.000000 4 C 2.790040 2.426111 1.395034 0.000000 5 C 2.418139 2.802013 2.420736 1.396082 0.000000 6 C 1.395721 2.424211 2.795118 2.416299 1.395845 7 H 1.087488 2.153754 3.407134 3.877517 3.403515 8 H 3.877364 3.409910 2.151271 1.087537 2.157448 9 H 3.403626 3.888428 3.403789 2.154949 1.086418 10 H 2.153227 3.406259 3.881591 3.402222 2.156783 11 O 4.123342 2.835275 2.398297 3.534090 4.641504 12 C 2.535120 1.497744 2.495597 3.782694 4.298336 13 H 3.199711 2.168280 2.901075 4.187280 4.794104 14 H 2.686963 2.170799 3.419855 4.589041 4.853187 15 C 3.769676 2.478448 1.503399 2.549104 3.820356 16 H 4.212734 2.881085 2.181244 3.264632 4.479399 17 H 4.570938 3.404412 2.168588 2.689451 4.073649 18 O 5.132299 3.872566 4.126527 5.505626 6.452485 19 S 4.081841 2.877808 3.216584 4.556234 5.402851 6 7 8 9 10 6 C 0.000000 7 H 2.156067 0.000000 8 H 3.402772 4.964793 0.000000 9 H 2.157087 4.302000 2.483903 0.000000 10 H 1.086481 2.479705 4.302224 2.487379 0.000000 11 O 4.875471 4.791953 3.855450 5.568122 5.914066 12 C 3.810888 2.751735 4.645921 5.384556 4.685262 13 H 4.397440 3.409281 4.962539 5.855776 5.272033 14 H 4.076387 2.457707 5.535859 5.923373 4.767383 15 C 4.294319 4.629442 2.772550 4.700069 5.380211 16 H 4.859127 4.973499 3.483000 5.370257 5.929630 17 H 4.838726 5.516387 2.468592 4.769908 5.908077 18 O 6.295141 5.385808 6.002991 7.495515 7.253470 19 S 5.206861 4.389596 5.147339 6.443901 6.150036 11 12 13 14 15 11 O 0.000000 12 C 2.684773 0.000000 13 H 3.136938 1.097501 0.000000 14 H 3.558419 1.094514 1.774760 0.000000 15 C 1.453847 2.801279 2.971095 3.863598 0.000000 16 H 2.086477 2.845932 2.596215 3.930588 1.098242 17 H 2.040730 3.883371 4.044684 4.931688 1.092509 18 O 2.614934 2.655527 2.470539 3.169709 3.290224 19 S 1.679625 1.889394 2.351267 2.433143 2.675599 16 17 18 19 16 H 0.000000 17 H 1.775175 0.000000 18 O 2.916200 4.116002 0.000000 19 S 2.813510 3.564421 1.490669 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 -1.753130 -1.480108 -0.052818 2 6 0 -0.639517 -0.667846 0.180496 3 6 0 -0.805640 0.727201 0.254850 4 6 0 -2.076498 1.285898 0.117383 5 6 0 -3.188474 0.465737 -0.082342 6 6 0 -3.024563 -0.917378 -0.174595 7 1 0 -1.626256 -2.557769 -0.124784 8 1 0 -2.195977 2.366040 0.159267 9 1 0 -4.176570 0.906314 -0.181649 10 1 0 -3.884935 -1.558470 -0.345485 11 8 0 1.364326 1.145533 -0.676857 12 6 0 0.730690 -1.234704 0.391310 13 1 0 1.060903 -1.154243 1.434859 14 1 0 0.806706 -2.284212 0.090118 15 6 0 0.445649 1.551982 0.374097 16 1 0 0.944342 1.437828 1.345905 17 1 0 0.259486 2.615607 0.207898 18 8 0 3.190964 -0.251087 0.568423 19 16 0 2.139930 -0.331959 -0.485560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4799770 0.6711431 0.5628161 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3477120197 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000055 0.000142 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.249788693 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018362 -0.000056697 0.000065061 2 6 -0.000329624 0.000204030 -0.000064049 3 6 0.000153656 -0.000135965 -0.000069271 4 6 -0.000122303 -0.000001995 0.000023934 5 6 0.000045199 0.000078077 0.000047456 6 6 0.000040851 -0.000053998 0.000003388 7 1 0.000005175 0.000002592 -0.000015128 8 1 0.000023215 0.000004498 -0.000020114 9 1 0.000008258 -0.000004102 -0.000004687 10 1 0.000006126 0.000001343 0.000007377 11 8 0.000026682 -0.000118036 0.000010952 12 6 0.000399713 0.000030018 0.000045368 13 1 -0.000066896 0.000020078 -0.000026217 14 1 -0.000011797 0.000057715 -0.000108630 15 6 -0.000029849 0.000058011 0.000077275 16 1 -0.000020549 -0.000010697 -0.000018985 17 1 -0.000001835 -0.000024196 -0.000024957 18 8 0.000078898 -0.000008204 0.000172353 19 16 -0.000186557 -0.000042470 -0.000101125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399713 RMS 0.000096837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190127 RMS 0.000048351 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.07D-06 DEPred=-7.08D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 1.1760D+00 8.8666D-02 Trust test= 1.14D+00 RLast= 2.96D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00954 0.01363 0.01655 0.01858 Eigenvalues --- 0.02080 0.02105 0.02114 0.02116 0.02127 Eigenvalues --- 0.02138 0.04067 0.06466 0.06842 0.07672 Eigenvalues --- 0.08043 0.10069 0.11329 0.11773 0.12730 Eigenvalues --- 0.15996 0.15998 0.16005 0.16071 0.17468 Eigenvalues --- 0.18862 0.22001 0.22176 0.23251 0.23470 Eigenvalues --- 0.24526 0.25279 0.31576 0.32485 0.32773 Eigenvalues --- 0.32936 0.33132 0.33471 0.34886 0.34908 Eigenvalues --- 0.34990 0.35033 0.35860 0.37746 0.40261 Eigenvalues --- 0.41617 0.44419 0.45398 0.45917 0.46948 Eigenvalues --- 0.86395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.80674151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47348 -0.31397 -0.36090 0.26025 -0.05887 Iteration 1 RMS(Cart)= 0.00415502 RMS(Int)= 0.00002120 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64179 -0.00001 0.00013 0.00003 0.00016 2.64195 R2 2.63753 -0.00004 0.00003 -0.00021 -0.00017 2.63736 R3 2.05505 0.00000 -0.00002 0.00002 -0.00001 2.05505 R4 2.65860 -0.00015 -0.00037 -0.00004 -0.00040 2.65820 R5 2.83033 0.00019 0.00053 0.00044 0.00098 2.83131 R6 2.63623 0.00004 0.00020 -0.00002 0.00018 2.63641 R7 2.84101 -0.00002 -0.00029 0.00011 -0.00018 2.84084 R8 2.63821 -0.00005 -0.00009 -0.00011 -0.00020 2.63802 R9 2.05515 0.00000 -0.00003 0.00002 -0.00001 2.05514 R10 2.63777 0.00006 -0.00004 0.00016 0.00012 2.63789 R11 2.05303 -0.00001 0.00000 -0.00003 -0.00003 2.05300 R12 2.05315 -0.00001 0.00000 -0.00001 -0.00001 2.05314 R13 2.74737 0.00003 0.00093 -0.00024 0.00068 2.74805 R14 3.17403 -0.00006 -0.00081 -0.00020 -0.00102 3.17301 R15 2.07398 -0.00004 -0.00009 -0.00004 -0.00012 2.07385 R16 2.06833 -0.00003 0.00004 -0.00007 -0.00003 2.06830 R17 3.57044 -0.00018 0.00003 -0.00072 -0.00069 3.56975 R18 2.07538 -0.00003 -0.00010 -0.00005 -0.00014 2.07523 R19 2.06454 -0.00002 -0.00011 0.00004 -0.00007 2.06447 R20 2.81696 0.00018 -0.00035 0.00026 -0.00009 2.81686 A1 2.10129 -0.00005 0.00026 -0.00021 0.00004 2.10133 A2 2.08735 0.00002 -0.00018 0.00017 -0.00002 2.08733 A3 2.09444 0.00003 -0.00007 0.00004 -0.00003 2.09442 A4 2.08392 0.00008 -0.00028 0.00030 0.00003 2.08395 A5 2.13216 -0.00001 -0.00048 -0.00045 -0.00091 2.13125 A6 2.06676 -0.00007 0.00074 0.00013 0.00084 2.06760 A7 2.09380 -0.00002 0.00011 -0.00016 -0.00005 2.09376 A8 2.03747 0.00000 0.00005 0.00053 0.00055 2.03802 A9 2.14877 0.00001 -0.00009 -0.00032 -0.00039 2.14838 A10 2.09951 -0.00002 0.00017 -0.00010 0.00006 2.09957 A11 2.08754 -0.00001 -0.00016 -0.00007 -0.00023 2.08731 A12 2.09611 0.00003 -0.00001 0.00017 0.00017 2.09628 A13 2.09213 0.00001 -0.00020 0.00017 -0.00004 2.09210 A14 2.09353 0.00000 0.00013 -0.00009 0.00003 2.09356 A15 2.09739 -0.00001 0.00009 -0.00009 0.00000 2.09739 A16 2.09521 -0.00001 -0.00003 -0.00004 -0.00006 2.09515 A17 2.09116 0.00000 0.00005 -0.00005 0.00000 2.09116 A18 2.09681 0.00001 -0.00002 0.00008 0.00006 2.09687 A19 2.04360 0.00001 -0.00099 -0.00007 -0.00116 2.04244 A20 1.96205 -0.00007 -0.00001 -0.00058 -0.00060 1.96145 A21 1.96895 -0.00003 -0.00070 -0.00033 -0.00102 1.96793 A22 2.02217 0.00011 0.00050 0.00084 0.00130 2.02347 A23 1.88710 0.00006 0.00025 0.00024 0.00049 1.88759 A24 1.75366 0.00000 0.00059 0.00010 0.00069 1.75434 A25 1.85317 -0.00006 -0.00049 -0.00022 -0.00069 1.85247 A26 1.89148 0.00006 -0.00002 -0.00011 -0.00019 1.89129 A27 1.97262 -0.00003 0.00013 0.00009 0.00022 1.97284 A28 1.96083 -0.00002 -0.00035 0.00039 0.00006 1.96089 A29 1.90040 -0.00004 0.00000 -0.00063 -0.00062 1.89978 A30 1.84407 0.00000 0.00003 0.00005 0.00011 1.84417 A31 1.88934 0.00002 0.00021 0.00018 0.00039 1.88973 A32 1.69989 -0.00004 0.00042 -0.00004 0.00029 1.70017 A33 1.93734 0.00003 -0.00031 0.00022 -0.00007 1.93727 A34 1.79638 -0.00009 0.00041 -0.00029 0.00011 1.79649 D1 -0.03056 0.00000 0.00080 -0.00082 -0.00002 -0.03058 D2 3.08266 -0.00001 -0.00007 -0.00151 -0.00157 3.08109 D3 3.12669 0.00000 0.00035 -0.00023 0.00012 3.12681 D4 -0.04328 -0.00001 -0.00052 -0.00092 -0.00143 -0.04471 D5 0.01569 0.00001 -0.00030 0.00047 0.00017 0.01586 D6 -3.13042 0.00000 -0.00020 0.00043 0.00023 -3.13019 D7 3.14157 0.00001 0.00015 -0.00013 0.00002 3.14159 D8 -0.00454 0.00001 0.00025 -0.00017 0.00009 -0.00446 D9 0.01780 -0.00001 -0.00048 0.00013 -0.00035 0.01745 D10 -3.04118 -0.00003 -0.00129 -0.00056 -0.00185 -3.04303 D11 -3.09648 -0.00001 0.00037 0.00080 0.00117 -3.09531 D12 0.12772 -0.00003 -0.00044 0.00012 -0.00033 0.12739 D13 -1.87976 0.00004 0.00523 0.00341 0.00863 -1.87113 D14 0.25975 0.00004 0.00502 0.00303 0.00805 0.26780 D15 2.40076 0.00002 0.00415 0.00313 0.00729 2.40805 D16 1.23372 0.00003 0.00436 0.00272 0.00708 1.24081 D17 -2.90995 0.00004 0.00415 0.00235 0.00650 -2.90345 D18 -0.76894 0.00001 0.00328 0.00245 0.00574 -0.76320 D19 0.00981 0.00002 -0.00034 0.00092 0.00058 0.01040 D20 -3.12387 0.00001 -0.00001 0.00025 0.00024 -3.12363 D21 3.06331 0.00004 0.00054 0.00169 0.00223 3.06554 D22 -0.07037 0.00003 0.00087 0.00102 0.00188 -0.06849 D23 0.89242 -0.00004 -0.00034 -0.00146 -0.00182 0.89060 D24 -1.21556 -0.00002 -0.00040 -0.00064 -0.00104 -1.21660 D25 2.92329 -0.00001 -0.00051 -0.00125 -0.00177 2.92152 D26 -2.16372 -0.00006 -0.00120 -0.00218 -0.00339 -2.16711 D27 2.01149 -0.00003 -0.00126 -0.00136 -0.00261 2.00887 D28 -0.13285 -0.00003 -0.00137 -0.00197 -0.00334 -0.13619 D29 -0.02486 -0.00001 0.00084 -0.00127 -0.00044 -0.02530 D30 3.13403 0.00000 0.00032 -0.00036 -0.00004 3.13398 D31 3.10879 0.00000 0.00051 -0.00060 -0.00009 3.10869 D32 -0.01551 0.00000 -0.00001 0.00031 0.00030 -0.01521 D33 0.01214 0.00000 -0.00052 0.00057 0.00006 0.01220 D34 -3.12492 0.00000 -0.00062 0.00062 0.00000 -3.12492 D35 3.13640 -0.00001 0.00000 -0.00033 -0.00033 3.13607 D36 -0.00066 0.00000 -0.00010 -0.00029 -0.00039 -0.00105 D37 -1.29170 0.00001 -0.00205 -0.00078 -0.00281 -1.29450 D38 0.86048 -0.00001 -0.00191 -0.00113 -0.00304 0.85743 D39 2.88647 -0.00001 -0.00165 -0.00120 -0.00284 2.88363 D40 0.59362 -0.00002 0.00386 0.00300 0.00681 0.60043 D41 -1.27290 0.00009 0.00330 0.00328 0.00658 -1.26632 D42 0.38344 -0.00001 -0.00480 -0.00353 -0.00834 0.37511 D43 2.36639 -0.00001 -0.00490 -0.00339 -0.00829 2.35810 D44 -1.73492 0.00002 -0.00541 -0.00332 -0.00874 -1.74366 D45 0.24802 0.00002 -0.00551 -0.00317 -0.00869 0.23933 D46 2.58439 -0.00003 -0.00577 -0.00354 -0.00931 2.57508 D47 -1.71584 -0.00003 -0.00587 -0.00340 -0.00927 -1.72511 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.022067 0.001800 NO RMS Displacement 0.004155 0.001200 NO Predicted change in Energy=-1.683218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739214 -1.551540 0.005730 2 6 0 -0.663462 -0.685131 0.221740 3 6 0 -0.886763 0.703645 0.232949 4 6 0 -2.176404 1.203522 0.050379 5 6 0 -3.250749 0.330888 -0.131415 6 6 0 -3.029783 -1.047107 -0.160884 7 1 0 -1.567856 -2.625191 -0.017345 8 1 0 -2.339670 2.278708 0.043348 9 1 0 -4.253745 0.726048 -0.266014 10 1 0 -3.860480 -1.729615 -0.317602 11 8 0 1.283486 1.169756 -0.675243 12 6 0 0.724078 -1.187423 0.481030 13 1 0 1.027307 -1.056070 1.527530 14 1 0 0.847761 -2.243154 0.220152 15 6 0 0.327303 1.583813 0.339146 16 1 0 0.810370 1.532597 1.324027 17 1 0 0.101850 2.630524 0.122213 18 8 0 3.134239 -0.090058 0.674771 19 16 0 2.115713 -0.262339 -0.399878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398059 0.000000 3 C 2.421604 1.406658 0.000000 4 C 2.789892 2.425977 1.395128 0.000000 5 C 2.418074 2.801975 2.420772 1.395978 0.000000 6 C 1.395629 2.424232 2.795135 2.416241 1.395910 7 H 1.087485 2.153816 3.407006 3.877365 3.403461 8 H 3.877211 3.409668 2.151211 1.087534 2.157455 9 H 3.403545 3.888374 3.403826 2.154862 1.086402 10 H 2.153142 3.406282 3.881605 3.402177 2.156875 11 O 4.123820 2.834747 2.398343 3.535323 4.643138 12 C 2.535014 1.498265 2.496496 3.783500 4.298791 13 H 3.196092 2.168268 2.904514 4.189451 4.793487 14 H 2.686400 2.170538 3.419410 4.588461 4.852533 15 C 3.769894 2.478610 1.503306 2.548835 3.820171 16 H 4.213098 2.881933 2.181255 3.263632 4.478293 17 H 4.570858 3.404287 2.168520 2.689226 4.073398 18 O 5.131675 3.870643 4.122332 5.501467 6.449434 19 S 4.084976 2.879059 3.216902 4.557823 5.405821 6 7 8 9 10 6 C 0.000000 7 H 2.155965 0.000000 8 H 3.402795 4.964636 0.000000 9 H 2.157131 4.301934 2.483977 0.000000 10 H 1.086477 2.479583 4.302302 2.487488 0.000000 11 O 4.876817 4.792140 3.856605 5.570033 5.915627 12 C 3.810934 2.751093 4.646739 5.384994 4.685077 13 H 4.394406 3.403476 4.965891 5.855105 5.267697 14 H 4.075668 2.457145 5.535180 5.922658 4.766595 15 C 4.294392 4.629733 2.771844 4.699785 5.380302 16 H 4.858664 4.974178 3.481318 5.368800 5.929065 17 H 4.838620 5.516334 2.467998 4.769587 5.907987 18 O 6.293602 5.386615 5.997785 7.492223 7.252519 19 S 5.210481 4.392959 5.148185 6.447079 6.154230 11 12 13 14 15 11 O 0.000000 12 C 2.684436 0.000000 13 H 3.141996 1.097435 0.000000 14 H 3.555214 1.094497 1.775006 0.000000 15 C 1.454205 2.803089 2.978463 3.864028 0.000000 16 H 2.086282 2.848965 2.605700 3.933985 1.098165 17 H 2.041088 3.884924 4.052452 4.931401 1.092471 18 O 2.614374 2.655301 2.469725 3.173402 3.285327 19 S 1.679084 1.889029 2.351498 2.432236 2.674480 16 17 18 19 16 H 0.000000 17 H 1.775331 0.000000 18 O 2.907733 4.111236 0.000000 19 S 2.810261 3.563268 1.490619 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 -1.754652 -1.479463 -0.053878 2 6 0 -0.639850 -0.667937 0.176795 3 6 0 -0.804868 0.726967 0.252300 4 6 0 -2.075803 1.286537 0.118176 5 6 0 -3.188810 0.467243 -0.078618 6 6 0 -3.026021 -0.916005 -0.171850 7 1 0 -1.628623 -2.557168 -0.126617 8 1 0 -2.194254 2.366763 0.160740 9 1 0 -4.176850 0.908493 -0.175272 10 1 0 -3.887242 -1.556548 -0.340480 11 8 0 1.365300 1.143501 -0.679858 12 6 0 0.730234 -1.237272 0.385417 13 1 0 1.058457 -1.164346 1.430078 14 1 0 0.804876 -2.284732 0.076905 15 6 0 0.446594 1.551393 0.371007 16 1 0 0.945694 1.437442 1.342542 17 1 0 0.260855 2.614922 0.203975 18 8 0 3.187244 -0.248650 0.576084 19 16 0 2.142237 -0.332026 -0.483611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4806116 0.6710255 0.5627480 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3578152341 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000090 0.000150 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249791039 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041217 -0.000037591 0.000048361 2 6 -0.000157028 0.000043116 -0.000036028 3 6 0.000075746 -0.000045250 -0.000011436 4 6 -0.000058355 0.000006247 0.000046158 5 6 0.000024348 0.000033724 -0.000013388 6 6 0.000007174 -0.000009121 0.000004285 7 1 0.000008458 0.000001481 -0.000015181 8 1 0.000003228 0.000004745 -0.000012983 9 1 -0.000004144 -0.000000832 0.000003633 10 1 0.000000547 0.000004910 0.000003643 11 8 -0.000079576 0.000065976 0.000084586 12 6 0.000179920 0.000008369 -0.000004841 13 1 -0.000025829 0.000022142 -0.000012118 14 1 -0.000020916 0.000001297 -0.000027247 15 6 0.000096568 -0.000029266 -0.000100166 16 1 -0.000030341 0.000005030 0.000021603 17 1 0.000003219 -0.000008465 -0.000015310 18 8 0.000162621 0.000009207 0.000225542 19 16 -0.000226856 -0.000075718 -0.000189113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226856 RMS 0.000071878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274926 RMS 0.000036129 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 2 3 4 5 6 7 8 DE= -2.35D-06 DEPred=-1.68D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.1760D+00 9.3115D-02 Trust test= 1.39D+00 RLast= 3.10D-02 DXMaxT set to 6.99D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00809 0.01383 0.01654 0.01855 Eigenvalues --- 0.02077 0.02102 0.02109 0.02116 0.02125 Eigenvalues --- 0.02144 0.04075 0.06418 0.06790 0.07688 Eigenvalues --- 0.07950 0.10053 0.11309 0.11800 0.12782 Eigenvalues --- 0.15990 0.15998 0.16004 0.16093 0.17508 Eigenvalues --- 0.19246 0.21688 0.22013 0.22085 0.23535 Eigenvalues --- 0.24468 0.25051 0.31433 0.32491 0.32710 Eigenvalues --- 0.32925 0.33119 0.33257 0.34886 0.34903 Eigenvalues --- 0.34989 0.35039 0.36319 0.38956 0.39953 Eigenvalues --- 0.41600 0.44632 0.45389 0.45882 0.46894 Eigenvalues --- 0.87023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25559635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42708 -0.46091 -0.01827 0.01998 0.03212 Iteration 1 RMS(Cart)= 0.00153017 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 -0.00004 -0.00001 -0.00005 -0.00006 2.64189 R2 2.63736 0.00001 -0.00007 0.00005 -0.00002 2.63734 R3 2.05505 0.00000 -0.00001 0.00000 -0.00001 2.05504 R4 2.65820 -0.00003 -0.00021 0.00003 -0.00018 2.65802 R5 2.83131 0.00005 0.00050 -0.00003 0.00046 2.83177 R6 2.63641 0.00003 0.00009 0.00006 0.00015 2.63656 R7 2.84084 0.00000 -0.00002 0.00005 0.00003 2.84087 R8 2.63802 -0.00002 -0.00009 -0.00001 -0.00010 2.63791 R9 2.05514 0.00000 0.00000 0.00001 0.00001 2.05515 R10 2.63789 0.00003 0.00008 0.00001 0.00008 2.63797 R11 2.05300 0.00000 -0.00002 0.00003 0.00001 2.05301 R12 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R13 2.74805 -0.00011 -0.00006 -0.00026 -0.00031 2.74774 R14 3.17301 0.00003 -0.00008 0.00003 -0.00005 3.17296 R15 2.07385 -0.00002 -0.00011 0.00004 -0.00007 2.07378 R16 2.06830 0.00000 -0.00007 0.00008 0.00002 2.06831 R17 3.56975 -0.00009 -0.00076 -0.00016 -0.00092 3.56883 R18 2.07523 0.00001 -0.00005 0.00006 0.00001 2.07525 R19 2.06447 -0.00001 -0.00004 0.00001 -0.00003 2.06445 R20 2.81686 0.00027 0.00015 0.00021 0.00036 2.81722 A1 2.10133 -0.00003 -0.00011 -0.00003 -0.00014 2.10119 A2 2.08733 0.00001 0.00003 -0.00002 0.00002 2.08735 A3 2.09442 0.00002 0.00007 0.00005 0.00013 2.09454 A4 2.08395 0.00005 0.00018 0.00004 0.00022 2.08417 A5 2.13125 -0.00002 -0.00019 -0.00021 -0.00040 2.13085 A6 2.06760 -0.00003 -0.00001 0.00016 0.00015 2.06776 A7 2.09376 -0.00001 -0.00007 -0.00003 -0.00010 2.09365 A8 2.03802 0.00001 0.00026 0.00015 0.00042 2.03844 A9 2.14838 0.00001 -0.00011 -0.00011 -0.00023 2.14815 A10 2.09957 -0.00002 -0.00003 0.00001 -0.00002 2.09955 A11 2.08731 0.00001 -0.00008 0.00004 -0.00004 2.08727 A12 2.09628 0.00001 0.00010 -0.00005 0.00005 2.09633 A13 2.09210 0.00001 0.00004 -0.00001 0.00003 2.09213 A14 2.09356 0.00000 -0.00001 0.00003 0.00002 2.09359 A15 2.09739 -0.00001 -0.00004 -0.00001 -0.00005 2.09734 A16 2.09515 0.00001 -0.00001 0.00003 0.00002 2.09518 A17 2.09116 0.00000 0.00000 0.00003 0.00003 2.09119 A18 2.09687 -0.00001 0.00001 -0.00006 -0.00005 2.09681 A19 2.04244 0.00000 0.00029 -0.00013 0.00019 2.04263 A20 1.96145 -0.00002 -0.00034 -0.00021 -0.00055 1.96089 A21 1.96793 -0.00003 -0.00029 -0.00012 -0.00042 1.96752 A22 2.02347 0.00003 0.00062 -0.00001 0.00062 2.02409 A23 1.88759 0.00003 0.00044 -0.00014 0.00030 1.88789 A24 1.75434 -0.00001 -0.00001 0.00016 0.00015 1.75449 A25 1.85247 0.00001 -0.00038 0.00037 -0.00002 1.85246 A26 1.89129 0.00004 0.00038 0.00013 0.00052 1.89182 A27 1.97284 -0.00004 -0.00018 -0.00017 -0.00034 1.97250 A28 1.96089 0.00000 -0.00015 -0.00004 -0.00020 1.96069 A29 1.89978 0.00001 0.00001 0.00024 0.00025 1.90003 A30 1.84417 -0.00002 -0.00015 -0.00006 -0.00021 1.84396 A31 1.88973 0.00001 0.00010 -0.00009 0.00001 1.88973 A32 1.70017 0.00000 -0.00003 0.00027 0.00028 1.70046 A33 1.93727 0.00001 0.00028 -0.00014 0.00013 1.93740 A34 1.79649 -0.00007 -0.00015 -0.00012 -0.00028 1.79621 D1 -0.03058 0.00000 -0.00005 0.00026 0.00021 -0.03037 D2 3.08109 0.00000 -0.00089 0.00006 -0.00083 3.08026 D3 3.12681 -0.00001 0.00001 -0.00018 -0.00017 3.12664 D4 -0.04471 -0.00001 -0.00084 -0.00037 -0.00121 -0.04591 D5 0.01586 0.00000 0.00007 -0.00014 -0.00007 0.01579 D6 -3.13019 0.00000 0.00014 -0.00019 -0.00004 -3.13023 D7 3.14159 0.00001 0.00001 0.00030 0.00031 -3.14129 D8 -0.00446 0.00001 0.00009 0.00025 0.00034 -0.00412 D9 0.01745 0.00000 -0.00009 0.00005 -0.00003 0.01742 D10 -3.04303 -0.00001 -0.00114 -0.00011 -0.00125 -3.04428 D11 -3.09531 0.00000 0.00073 0.00025 0.00098 -3.09433 D12 0.12739 0.00000 -0.00033 0.00009 -0.00024 0.12716 D13 -1.87113 0.00001 0.00221 0.00090 0.00311 -1.86802 D14 0.26780 0.00001 0.00232 0.00046 0.00278 0.27058 D15 2.40805 0.00002 0.00205 0.00085 0.00290 2.41096 D16 1.24081 0.00001 0.00138 0.00070 0.00209 1.24289 D17 -2.90345 0.00001 0.00149 0.00026 0.00175 -2.90170 D18 -0.76320 0.00002 0.00122 0.00065 0.00187 -0.76132 D19 0.01040 0.00000 0.00021 -0.00049 -0.00028 0.01011 D20 -3.12363 0.00001 0.00017 0.00000 0.00016 -3.12347 D21 3.06554 0.00000 0.00135 -0.00031 0.00104 3.06658 D22 -0.06849 0.00001 0.00131 0.00018 0.00149 -0.06700 D23 0.89060 -0.00001 -0.00086 -0.00035 -0.00121 0.88939 D24 -1.21660 -0.00002 -0.00102 -0.00064 -0.00167 -1.21827 D25 2.92152 0.00000 -0.00090 -0.00036 -0.00126 2.92026 D26 -2.16711 -0.00001 -0.00195 -0.00053 -0.00247 -2.16958 D27 2.00887 -0.00003 -0.00211 -0.00081 -0.00293 2.00594 D28 -0.13619 -0.00001 -0.00199 -0.00054 -0.00252 -0.13872 D29 -0.02530 0.00001 -0.00019 0.00062 0.00042 -0.02487 D30 3.13398 0.00000 -0.00001 0.00014 0.00013 3.13411 D31 3.10869 0.00000 -0.00015 0.00013 -0.00002 3.10867 D32 -0.01521 -0.00001 0.00003 -0.00035 -0.00032 -0.01553 D33 0.01220 0.00000 0.00005 -0.00030 -0.00025 0.01195 D34 -3.12492 0.00000 -0.00002 -0.00025 -0.00028 -3.12520 D35 3.13607 0.00000 -0.00013 0.00017 0.00005 3.13611 D36 -0.00105 0.00000 -0.00020 0.00022 0.00002 -0.00104 D37 -1.29450 0.00003 0.00066 0.00018 0.00083 -1.29367 D38 0.85743 0.00000 0.00069 0.00021 0.00089 0.85832 D39 2.88363 0.00001 0.00072 0.00019 0.00091 2.88454 D40 0.60043 -0.00002 0.00027 0.00041 0.00069 0.60112 D41 -1.26632 0.00005 0.00038 0.00046 0.00084 -1.26548 D42 0.37511 0.00000 -0.00107 -0.00077 -0.00184 0.37327 D43 2.35810 0.00000 -0.00082 -0.00087 -0.00168 2.35641 D44 -1.74366 0.00002 -0.00096 -0.00062 -0.00158 -1.74524 D45 0.23933 0.00002 -0.00071 -0.00072 -0.00143 0.23790 D46 2.57508 0.00000 -0.00132 -0.00065 -0.00196 2.57312 D47 -1.72511 -0.00001 -0.00107 -0.00074 -0.00181 -1.72692 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007808 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-3.777191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739155 -1.551596 0.005702 2 6 0 -0.663301 -0.685047 0.220436 3 6 0 -0.886429 0.703660 0.231677 4 6 0 -2.176326 1.203542 0.050318 5 6 0 -3.250746 0.330903 -0.130585 6 6 0 -3.029837 -1.047148 -0.159893 7 1 0 -1.567692 -2.625223 -0.017516 8 1 0 -2.339534 2.278741 0.043137 9 1 0 -4.253880 0.726004 -0.264358 10 1 0 -3.860725 -1.729627 -0.315672 11 8 0 1.284926 1.169979 -0.674644 12 6 0 0.724348 -1.187798 0.479677 13 1 0 1.026336 -1.058240 1.526719 14 1 0 0.847779 -2.243114 0.216973 15 6 0 0.327362 1.584204 0.338134 16 1 0 0.809026 1.534134 1.323769 17 1 0 0.101681 2.630586 0.119917 18 8 0 3.133282 -0.090072 0.678902 19 16 0 2.116865 -0.262016 -0.398057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398027 0.000000 3 C 2.421649 1.406563 0.000000 4 C 2.789963 2.425892 1.395208 0.000000 5 C 2.418116 2.801828 2.420780 1.395923 0.000000 6 C 1.395618 2.424100 2.795148 2.416252 1.395953 7 H 1.087480 2.153794 3.407004 3.877432 3.403547 8 H 3.877285 3.409579 2.151265 1.087539 2.157443 9 H 3.403563 3.888232 3.403862 2.154831 1.086406 10 H 2.153146 3.406182 3.881612 3.402151 2.156877 11 O 4.124913 2.835116 2.398678 3.536518 4.644607 12 C 2.534925 1.498510 2.496741 3.783750 4.298865 13 H 3.194500 2.168068 2.905184 4.189565 4.792682 14 H 2.686086 2.170472 3.419235 4.588292 4.852244 15 C 3.770178 2.478864 1.503323 2.548763 3.820120 16 H 4.213343 2.882682 2.181037 3.262406 4.477126 17 H 4.570817 3.404221 2.168385 2.688980 4.073089 18 O 5.131266 3.870172 4.121662 5.500954 6.448899 19 S 4.085942 2.879377 3.216966 4.558551 5.406879 6 7 8 9 10 6 C 0.000000 7 H 2.156028 0.000000 8 H 3.402834 4.964703 0.000000 9 H 2.157143 4.302006 2.484003 0.000000 10 H 1.086471 2.479715 4.302299 2.487434 0.000000 11 O 4.878299 4.792996 3.857625 5.571699 5.917288 12 C 3.810870 2.750789 4.647023 5.385070 4.684981 13 H 4.392871 3.401334 4.966441 5.854243 5.265788 14 H 4.075324 2.456724 5.535012 5.922354 4.766276 15 C 4.294512 4.630010 2.771595 4.699711 5.380429 16 H 4.858101 4.974745 3.479639 5.367331 5.928447 17 H 4.838432 5.516268 2.467634 4.769278 5.907779 18 O 6.293140 5.386200 5.997265 7.491721 7.252134 19 S 5.211688 4.393804 5.148746 6.448291 6.155668 11 12 13 14 15 11 O 0.000000 12 C 2.684365 0.000000 13 H 3.142901 1.097396 0.000000 14 H 3.554615 1.094505 1.775174 0.000000 15 C 1.454039 2.803860 2.980572 3.864438 0.000000 16 H 2.086323 2.851065 2.609370 3.936255 1.098173 17 H 2.040776 3.885511 4.054813 4.931433 1.092458 18 O 2.614620 2.654742 2.468879 3.173719 3.285196 19 S 1.679057 1.888542 2.351167 2.431787 2.674477 16 17 18 19 16 H 0.000000 17 H 1.775332 0.000000 18 O 2.907931 4.111574 0.000000 19 S 2.810922 3.563202 1.490809 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 -1.754980 -1.479465 -0.054229 2 6 0 -0.639992 -0.667850 0.175031 3 6 0 -0.804752 0.726968 0.250899 4 6 0 -2.075929 1.286591 0.118464 5 6 0 -3.189089 0.467350 -0.077297 6 6 0 -3.026448 -0.915947 -0.170706 7 1 0 -1.628921 -2.557135 -0.127372 8 1 0 -2.194262 2.366830 0.161137 9 1 0 -4.177260 0.908578 -0.172758 10 1 0 -3.887919 -1.556419 -0.338286 11 8 0 1.366325 1.143675 -0.679924 12 6 0 0.730212 -1.237753 0.383079 13 1 0 1.057426 -1.166827 1.428153 14 1 0 0.804448 -2.284647 0.072527 15 6 0 0.446529 1.551686 0.369710 16 1 0 0.944557 1.438675 1.341914 17 1 0 0.260528 2.614996 0.201661 18 8 0 3.186218 -0.249120 0.578784 19 16 0 2.142985 -0.331873 -0.482973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805142 0.6709508 0.5626481 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3395314885 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000046 0.000026 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.249791543 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008849 -0.000003716 -0.000000725 2 6 -0.000002263 0.000005036 -0.000007039 3 6 -0.000012614 -0.000001127 0.000003959 4 6 0.000013349 0.000002205 -0.000006087 5 6 -0.000001960 -0.000006432 0.000008183 6 6 -0.000005241 0.000002293 -0.000001921 7 1 -0.000000558 0.000000281 -0.000000749 8 1 -0.000002011 0.000000891 0.000000053 9 1 -0.000001107 -0.000000784 0.000001737 10 1 -0.000001983 0.000000628 -0.000001866 11 8 -0.000074254 0.000044379 0.000054971 12 6 0.000015215 0.000007795 -0.000012077 13 1 0.000002686 -0.000001101 0.000005511 14 1 -0.000005203 -0.000003552 0.000003267 15 6 0.000074210 -0.000026921 -0.000066201 16 1 -0.000000309 0.000001387 0.000011308 17 1 -0.000003726 0.000007264 0.000001579 18 8 0.000063299 0.000012586 0.000082777 19 16 -0.000066379 -0.000041111 -0.000076681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082777 RMS 0.000028276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104559 RMS 0.000014115 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 2 3 4 5 6 7 8 9 DE= -5.03D-07 DEPred=-3.78D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.87D-03 DXMaxT set to 6.99D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00824 0.01370 0.01653 0.01855 Eigenvalues --- 0.02063 0.02098 0.02109 0.02115 0.02124 Eigenvalues --- 0.02169 0.03969 0.06373 0.06713 0.07692 Eigenvalues --- 0.08047 0.10038 0.11333 0.11697 0.12704 Eigenvalues --- 0.15985 0.15999 0.16005 0.16090 0.17290 Eigenvalues --- 0.18782 0.20826 0.22019 0.22105 0.23595 Eigenvalues --- 0.24600 0.24942 0.31421 0.32474 0.32601 Eigenvalues --- 0.32874 0.33106 0.33384 0.34887 0.34902 Eigenvalues --- 0.34992 0.35043 0.35938 0.38998 0.39962 Eigenvalues --- 0.41561 0.44678 0.45422 0.45923 0.46876 Eigenvalues --- 0.80161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.01897335D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11826 -0.09954 -0.04959 0.02656 0.00432 Iteration 1 RMS(Cart)= 0.00024374 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64189 0.00000 -0.00002 0.00001 -0.00001 2.64188 R2 2.63734 0.00000 0.00000 0.00001 0.00001 2.63735 R3 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R4 2.65802 0.00000 -0.00001 -0.00001 -0.00002 2.65800 R5 2.83177 0.00000 0.00004 0.00000 0.00004 2.83182 R6 2.63656 -0.00001 0.00001 -0.00001 0.00000 2.63656 R7 2.84087 0.00001 0.00001 0.00003 0.00004 2.84091 R8 2.63791 0.00001 -0.00001 0.00002 0.00001 2.63792 R9 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R10 2.63797 0.00000 0.00001 -0.00002 0.00000 2.63796 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R12 2.05313 0.00000 0.00000 0.00001 0.00000 2.05314 R13 2.74774 -0.00008 -0.00008 -0.00017 -0.00025 2.74749 R14 3.17296 0.00003 0.00003 0.00004 0.00007 3.17303 R15 2.07378 0.00001 -0.00001 0.00002 0.00001 2.07379 R16 2.06831 0.00000 -0.00001 0.00001 0.00000 2.06832 R17 3.56883 -0.00002 -0.00011 -0.00003 -0.00014 3.56869 R18 2.07525 0.00001 0.00000 0.00003 0.00003 2.07528 R19 2.06445 0.00001 0.00000 0.00002 0.00002 2.06447 R20 2.81722 0.00010 0.00008 0.00008 0.00017 2.81739 A1 2.10119 0.00000 -0.00004 0.00002 -0.00002 2.10117 A2 2.08735 0.00000 0.00001 -0.00001 0.00001 2.08736 A3 2.09454 0.00000 0.00003 -0.00002 0.00001 2.09455 A4 2.08417 0.00001 0.00005 -0.00002 0.00004 2.08421 A5 2.13085 -0.00001 -0.00002 -0.00002 -0.00005 2.13080 A6 2.06776 0.00000 -0.00003 0.00004 0.00001 2.06777 A7 2.09365 0.00000 -0.00002 0.00000 -0.00002 2.09363 A8 2.03844 0.00000 0.00004 -0.00002 0.00003 2.03846 A9 2.14815 0.00000 -0.00001 0.00001 0.00000 2.14815 A10 2.09955 0.00000 -0.00001 0.00001 0.00000 2.09955 A11 2.08727 0.00000 0.00000 0.00001 0.00001 2.08729 A12 2.09633 0.00000 0.00001 -0.00002 -0.00001 2.09633 A13 2.09213 0.00000 0.00002 0.00000 0.00002 2.09214 A14 2.09359 0.00000 0.00000 0.00001 0.00001 2.09359 A15 2.09734 0.00000 -0.00001 -0.00001 -0.00002 2.09732 A16 2.09518 0.00000 0.00001 -0.00002 -0.00001 2.09516 A17 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A18 2.09681 0.00000 -0.00001 0.00000 -0.00001 2.09680 A19 2.04263 0.00001 0.00007 -0.00009 -0.00002 2.04262 A20 1.96089 0.00000 -0.00008 0.00003 -0.00005 1.96085 A21 1.96752 0.00000 -0.00001 -0.00003 -0.00005 1.96747 A22 2.02409 -0.00001 0.00008 -0.00003 0.00006 2.02415 A23 1.88789 0.00000 0.00007 -0.00006 0.00001 1.88790 A24 1.75449 0.00000 -0.00006 0.00001 -0.00006 1.75443 A25 1.85246 0.00001 0.00000 0.00008 0.00008 1.85254 A26 1.89182 0.00000 0.00006 -0.00003 0.00003 1.89185 A27 1.97250 0.00000 -0.00006 0.00002 -0.00004 1.97246 A28 1.96069 0.00000 -0.00001 -0.00004 -0.00005 1.96063 A29 1.90003 0.00001 0.00005 0.00002 0.00007 1.90010 A30 1.84396 0.00000 -0.00003 0.00005 0.00002 1.84398 A31 1.88973 0.00000 0.00000 -0.00002 -0.00002 1.88971 A32 1.70046 0.00000 -0.00002 0.00002 0.00000 1.70045 A33 1.93740 0.00000 0.00003 -0.00004 -0.00002 1.93738 A34 1.79621 -0.00001 -0.00015 0.00005 -0.00010 1.79611 D1 -0.03037 0.00000 -0.00001 -0.00007 -0.00008 -0.03045 D2 3.08026 0.00000 -0.00013 -0.00013 -0.00027 3.07999 D3 3.12664 0.00000 -0.00004 0.00003 -0.00001 3.12663 D4 -0.04591 0.00000 -0.00017 -0.00003 -0.00020 -0.04611 D5 0.01579 0.00000 0.00000 0.00002 0.00002 0.01581 D6 -3.13023 0.00000 0.00001 0.00004 0.00005 -3.13018 D7 -3.14129 0.00000 0.00004 -0.00008 -0.00005 -3.14133 D8 -0.00412 0.00000 0.00004 -0.00006 -0.00002 -0.00414 D9 0.01742 0.00000 0.00002 -0.00001 0.00000 0.01742 D10 -3.04428 0.00000 -0.00011 0.00003 -0.00007 -3.04435 D11 -3.09433 0.00000 0.00014 0.00004 0.00018 -3.09415 D12 0.12716 0.00000 0.00001 0.00009 0.00011 0.12726 D13 -1.86802 0.00000 0.00012 0.00018 0.00030 -1.86772 D14 0.27058 0.00000 0.00014 0.00010 0.00024 0.27082 D15 2.41096 0.00001 0.00020 0.00016 0.00036 2.41132 D16 1.24289 0.00000 0.00000 0.00012 0.00011 1.24301 D17 -2.90170 0.00000 0.00002 0.00004 0.00006 -2.90164 D18 -0.76132 0.00000 0.00008 0.00011 0.00018 -0.76114 D19 0.01011 0.00000 -0.00002 0.00016 0.00014 0.01025 D20 -3.12347 0.00000 0.00004 -0.00002 0.00002 -3.12345 D21 3.06658 0.00000 0.00012 0.00010 0.00022 3.06680 D22 -0.06700 0.00000 0.00017 -0.00007 0.00010 -0.06690 D23 0.88939 0.00000 -0.00014 -0.00003 -0.00017 0.88922 D24 -1.21827 0.00000 -0.00021 -0.00005 -0.00026 -1.21853 D25 2.92026 0.00000 -0.00015 -0.00001 -0.00016 2.92010 D26 -2.16958 0.00000 -0.00027 0.00002 -0.00025 -2.16983 D27 2.00594 0.00000 -0.00034 0.00000 -0.00034 2.00561 D28 -0.13872 0.00000 -0.00028 0.00004 -0.00023 -0.13895 D29 -0.02487 0.00000 0.00002 -0.00021 -0.00019 -0.02507 D30 3.13411 0.00000 0.00000 -0.00012 -0.00012 3.13400 D31 3.10867 0.00000 -0.00004 -0.00004 -0.00008 3.10859 D32 -0.01553 0.00000 -0.00006 0.00006 0.00000 -0.01553 D33 0.01195 0.00000 -0.00001 0.00012 0.00011 0.01207 D34 -3.12520 0.00000 -0.00001 0.00010 0.00009 -3.12511 D35 3.13611 0.00000 0.00001 0.00003 0.00004 3.13615 D36 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D37 -1.29367 0.00000 0.00012 -0.00019 -0.00006 -1.29374 D38 0.85832 0.00000 0.00012 -0.00017 -0.00005 0.85828 D39 2.88454 0.00000 0.00013 -0.00015 -0.00003 2.88451 D40 0.60112 0.00000 -0.00002 0.00029 0.00028 0.60139 D41 -1.26548 0.00002 0.00015 0.00024 0.00039 -1.26509 D42 0.37327 0.00001 -0.00005 -0.00026 -0.00031 0.37296 D43 2.35641 0.00000 -0.00006 -0.00028 -0.00035 2.35606 D44 -1.74524 0.00001 0.00005 -0.00029 -0.00024 -1.74548 D45 0.23790 0.00000 0.00003 -0.00031 -0.00028 0.23762 D46 2.57312 0.00000 -0.00001 -0.00025 -0.00026 2.57286 D47 -1.72692 0.00000 -0.00002 -0.00028 -0.00030 -1.72722 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-2.856414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5033 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(11,15) 1.454 -DE/DX = -0.0001 ! ! R14 R(11,19) 1.6791 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(12,19) 1.8885 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4908 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.3893 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5963 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4142 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.089 -DE/DX = 0.0 ! ! A6 A(3,2,12) 118.4738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9575 -DE/DX = 0.0 ! ! A8 A(2,3,15) 116.7938 -DE/DX = 0.0 ! ! A9 A(4,3,15) 123.0799 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2953 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.592 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.111 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8701 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9537 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1687 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0447 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.8162 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1386 -DE/DX = 0.0 ! ! A19 A(15,11,19) 117.0343 -DE/DX = 0.0 ! ! A20 A(2,12,13) 112.351 -DE/DX = 0.0 ! ! A21 A(2,12,14) 112.7304 -DE/DX = 0.0 ! ! A22 A(2,12,19) 115.9719 -DE/DX = 0.0 ! ! A23 A(13,12,14) 108.1681 -DE/DX = 0.0 ! ! A24 A(13,12,19) 100.5247 -DE/DX = 0.0 ! ! A25 A(14,12,19) 106.1379 -DE/DX = 0.0 ! ! A26 A(3,15,11) 108.393 -DE/DX = 0.0 ! ! A27 A(3,15,16) 113.0157 -DE/DX = 0.0 ! ! A28 A(3,15,17) 112.3391 -DE/DX = 0.0 ! ! A29 A(11,15,16) 108.8635 -DE/DX = 0.0 ! ! A30 A(11,15,17) 105.651 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.2738 -DE/DX = 0.0 ! ! A32 A(11,19,12) 97.429 -DE/DX = 0.0 ! ! A33 A(11,19,18) 111.0048 -DE/DX = 0.0 ! ! A34 A(12,19,18) 102.9152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7401 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 176.4858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1434 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -2.6307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9046 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.3491 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9826 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2362 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9981 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.4243 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -177.2921 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 7.2856 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -107.0294 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 15.5029 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 138.1376 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 71.2125 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -166.2552 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -43.6205 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.5795 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.9616 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 175.7022 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -3.8389 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 50.9584 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -69.8016 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 167.3185 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -124.308 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 114.932 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -7.9479 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4251 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.5715 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 178.1136 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.8898 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6848 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.0607 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.686 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0595 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -74.1221 -DE/DX = 0.0 ! ! D38 D(19,11,15,16) 49.1783 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) 165.2717 -DE/DX = 0.0 ! ! D40 D(15,11,19,12) 34.4414 -DE/DX = 0.0 ! ! D41 D(15,11,19,18) -72.5069 -DE/DX = 0.0 ! ! D42 D(2,12,19,11) 21.3865 -DE/DX = 0.0 ! ! D43 D(2,12,19,18) 135.0124 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -99.9952 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 13.6307 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) 147.4289 -DE/DX = 0.0 ! ! D47 D(14,12,19,18) -98.9453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739155 -1.551596 0.005702 2 6 0 -0.663301 -0.685047 0.220436 3 6 0 -0.886429 0.703660 0.231677 4 6 0 -2.176326 1.203542 0.050318 5 6 0 -3.250746 0.330903 -0.130585 6 6 0 -3.029837 -1.047148 -0.159893 7 1 0 -1.567692 -2.625223 -0.017516 8 1 0 -2.339534 2.278741 0.043137 9 1 0 -4.253880 0.726004 -0.264358 10 1 0 -3.860725 -1.729627 -0.315672 11 8 0 1.284926 1.169979 -0.674644 12 6 0 0.724348 -1.187798 0.479677 13 1 0 1.026336 -1.058240 1.526719 14 1 0 0.847779 -2.243114 0.216973 15 6 0 0.327362 1.584204 0.338134 16 1 0 0.809026 1.534134 1.323769 17 1 0 0.101681 2.630586 0.119917 18 8 0 3.133282 -0.090072 0.678902 19 16 0 2.116865 -0.262016 -0.398057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398027 0.000000 3 C 2.421649 1.406563 0.000000 4 C 2.789963 2.425892 1.395208 0.000000 5 C 2.418116 2.801828 2.420780 1.395923 0.000000 6 C 1.395618 2.424100 2.795148 2.416252 1.395953 7 H 1.087480 2.153794 3.407004 3.877432 3.403547 8 H 3.877285 3.409579 2.151265 1.087539 2.157443 9 H 3.403563 3.888232 3.403862 2.154831 1.086406 10 H 2.153146 3.406182 3.881612 3.402151 2.156877 11 O 4.124913 2.835116 2.398678 3.536518 4.644607 12 C 2.534925 1.498510 2.496741 3.783750 4.298865 13 H 3.194500 2.168068 2.905184 4.189565 4.792682 14 H 2.686086 2.170472 3.419235 4.588292 4.852244 15 C 3.770178 2.478864 1.503323 2.548763 3.820120 16 H 4.213343 2.882682 2.181037 3.262406 4.477126 17 H 4.570817 3.404221 2.168385 2.688980 4.073089 18 O 5.131266 3.870172 4.121662 5.500954 6.448899 19 S 4.085942 2.879377 3.216966 4.558551 5.406879 6 7 8 9 10 6 C 0.000000 7 H 2.156028 0.000000 8 H 3.402834 4.964703 0.000000 9 H 2.157143 4.302006 2.484003 0.000000 10 H 1.086471 2.479715 4.302299 2.487434 0.000000 11 O 4.878299 4.792996 3.857625 5.571699 5.917288 12 C 3.810870 2.750789 4.647023 5.385070 4.684981 13 H 4.392871 3.401334 4.966441 5.854243 5.265788 14 H 4.075324 2.456724 5.535012 5.922354 4.766276 15 C 4.294512 4.630010 2.771595 4.699711 5.380429 16 H 4.858101 4.974745 3.479639 5.367331 5.928447 17 H 4.838432 5.516268 2.467634 4.769278 5.907779 18 O 6.293140 5.386200 5.997265 7.491721 7.252134 19 S 5.211688 4.393804 5.148746 6.448291 6.155668 11 12 13 14 15 11 O 0.000000 12 C 2.684365 0.000000 13 H 3.142901 1.097396 0.000000 14 H 3.554615 1.094505 1.775174 0.000000 15 C 1.454039 2.803860 2.980572 3.864438 0.000000 16 H 2.086323 2.851065 2.609370 3.936255 1.098173 17 H 2.040776 3.885511 4.054813 4.931433 1.092458 18 O 2.614620 2.654742 2.468879 3.173719 3.285196 19 S 1.679057 1.888542 2.351167 2.431787 2.674477 16 17 18 19 16 H 0.000000 17 H 1.775332 0.000000 18 O 2.907931 4.111574 0.000000 19 S 2.810922 3.563202 1.490809 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 -1.754980 -1.479465 -0.054229 2 6 0 -0.639992 -0.667850 0.175031 3 6 0 -0.804752 0.726968 0.250899 4 6 0 -2.075929 1.286591 0.118464 5 6 0 -3.189089 0.467350 -0.077297 6 6 0 -3.026448 -0.915947 -0.170706 7 1 0 -1.628921 -2.557135 -0.127372 8 1 0 -2.194262 2.366830 0.161137 9 1 0 -4.177260 0.908578 -0.172758 10 1 0 -3.887919 -1.556419 -0.338286 11 8 0 1.366325 1.143675 -0.679924 12 6 0 0.730212 -1.237753 0.383079 13 1 0 1.057426 -1.166827 1.428153 14 1 0 0.804448 -2.284647 0.072527 15 6 0 0.446529 1.551686 0.369710 16 1 0 0.944557 1.438675 1.341914 17 1 0 0.260528 2.614996 0.201661 18 8 0 3.186218 -0.249120 0.578784 19 16 0 2.142985 -0.331873 -0.482973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805142 0.6709508 0.5626481 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06570 -6.03130 -6.02835 -6.02280 Alpha occ. eigenvalues -- -1.07091 -1.00079 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50659 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44450 -0.43895 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30410 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24083 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00904 0.04349 0.08157 Alpha virt. eigenvalues -- 0.08575 0.10005 0.11153 0.12473 0.13870 Alpha virt. eigenvalues -- 0.15253 0.15994 0.17764 0.18790 0.21526 Alpha virt. eigenvalues -- 0.23013 0.24965 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34337 0.36294 0.40960 0.43019 Alpha virt. eigenvalues -- 0.46952 0.49607 0.50328 0.51159 0.51929 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56481 0.57406 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65932 0.69096 0.70479 0.71630 0.76132 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82578 Alpha virt. eigenvalues -- 0.83053 0.84831 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90115 0.93128 0.93763 0.95051 0.96005 Alpha virt. eigenvalues -- 0.97517 1.01576 1.04054 1.06987 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11541 1.14518 1.15491 1.16621 Alpha virt. eigenvalues -- 1.19094 1.21476 1.24633 1.28264 1.30550 Alpha virt. eigenvalues -- 1.38583 1.40373 1.42431 1.44182 1.46536 Alpha virt. eigenvalues -- 1.47767 1.48989 1.53134 1.63105 1.69610 Alpha virt. eigenvalues -- 1.72551 1.75233 1.77761 1.78905 1.80564 Alpha virt. eigenvalues -- 1.83289 1.85665 1.86422 1.88194 1.90348 Alpha virt. eigenvalues -- 1.90443 1.91735 1.93341 1.98981 2.02175 Alpha virt. eigenvalues -- 2.04421 2.05855 2.07906 2.09376 2.12398 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22798 2.23982 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29606 2.30609 2.32371 2.35961 Alpha virt. eigenvalues -- 2.43870 2.47705 2.51418 2.59484 2.63650 Alpha virt. eigenvalues -- 2.64643 2.71918 2.73516 2.75821 2.77953 Alpha virt. eigenvalues -- 2.78568 2.82963 2.93461 3.08615 3.39929 Alpha virt. eigenvalues -- 3.75617 3.95530 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28598 4.36731 4.43234 Alpha virt. eigenvalues -- 4.72143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995697 0.510974 -0.025361 -0.058514 -0.026278 0.519283 2 C 0.510974 4.793090 0.532371 -0.022020 -0.042338 -0.019425 3 C -0.025361 0.532371 4.818171 0.517623 -0.017831 -0.042897 4 C -0.058514 -0.022020 0.517623 4.991188 0.515112 -0.026826 5 C -0.026278 -0.042338 -0.017831 0.515112 4.866930 0.546630 6 C 0.519283 -0.019425 -0.042897 -0.026826 0.546630 4.864055 7 H 0.352242 -0.041279 0.005738 0.000588 0.004521 -0.043430 8 H 0.000739 0.005058 -0.038965 0.351971 -0.043186 0.004296 9 H 0.004369 0.000993 0.003552 -0.038644 0.358011 -0.041186 10 H -0.038886 0.003643 0.000980 0.004365 -0.041131 0.357942 11 O 0.000613 0.003771 -0.052015 0.000338 -0.000052 -0.000014 12 C -0.053922 0.251812 -0.081135 0.011268 -0.000214 0.006907 13 H -0.002707 -0.020629 -0.002523 -0.000106 0.000042 -0.000121 14 H -0.004332 -0.018830 0.003540 -0.000189 0.000017 0.000062 15 C 0.009273 -0.054928 0.317860 -0.059784 0.006651 -0.000058 16 H -0.000427 -0.011559 -0.027446 0.002708 -0.000220 0.000027 17 H -0.000064 0.004941 -0.040000 -0.004100 0.000147 -0.000011 18 O -0.000040 0.001495 0.000281 -0.000003 0.000000 0.000000 19 S -0.001994 -0.020729 -0.005490 0.000318 -0.000049 0.000001 7 8 9 10 11 12 1 C 0.352242 0.000739 0.004369 -0.038886 0.000613 -0.053922 2 C -0.041279 0.005058 0.000993 0.003643 0.003771 0.251812 3 C 0.005738 -0.038965 0.003552 0.000980 -0.052015 -0.081135 4 C 0.000588 0.351971 -0.038644 0.004365 0.000338 0.011268 5 C 0.004521 -0.043186 0.358011 -0.041131 -0.000052 -0.000214 6 C -0.043430 0.004296 -0.041186 0.357942 -0.000014 0.006907 7 H 0.598139 0.000019 -0.000181 -0.005265 0.000012 -0.009833 8 H 0.000019 0.593197 -0.005013 -0.000185 0.000054 -0.000187 9 H -0.000181 -0.005013 0.586156 -0.005254 0.000001 0.000010 10 H -0.005265 -0.000185 -0.005254 0.586694 0.000000 -0.000181 11 O 0.000012 0.000054 0.000001 0.000000 8.487430 -0.016291 12 C -0.009833 -0.000187 0.000010 -0.000181 -0.016291 5.805189 13 H 0.000142 -0.000001 0.000000 0.000002 -0.001952 0.328357 14 H 0.006294 0.000003 0.000000 -0.000009 0.001133 0.334831 15 C -0.000184 -0.008463 -0.000159 0.000009 0.185376 -0.032012 16 H 0.000002 0.000094 0.000003 0.000000 -0.040413 -0.001283 17 H 0.000003 0.006099 -0.000005 0.000000 -0.027342 0.000166 18 O 0.000001 0.000000 0.000000 0.000000 -0.033060 -0.049643 19 S 0.000093 -0.000006 0.000001 0.000000 0.028508 0.116177 13 14 15 16 17 18 1 C -0.002707 -0.004332 0.009273 -0.000427 -0.000064 -0.000040 2 C -0.020629 -0.018830 -0.054928 -0.011559 0.004941 0.001495 3 C -0.002523 0.003540 0.317860 -0.027446 -0.040000 0.000281 4 C -0.000106 -0.000189 -0.059784 0.002708 -0.004100 -0.000003 5 C 0.000042 0.000017 0.006651 -0.000220 0.000147 0.000000 6 C -0.000121 0.000062 -0.000058 0.000027 -0.000011 0.000000 7 H 0.000142 0.006294 -0.000184 0.000002 0.000003 0.000001 8 H -0.000001 0.000003 -0.008463 0.000094 0.006099 0.000000 9 H 0.000000 0.000000 -0.000159 0.000003 -0.000005 0.000000 10 H 0.000002 -0.000009 0.000009 0.000000 0.000000 0.000000 11 O -0.001952 0.001133 0.185376 -0.040413 -0.027342 -0.033060 12 C 0.328357 0.334831 -0.032012 -0.001283 0.000166 -0.049643 13 H 0.515937 -0.021320 0.001637 0.004099 -0.000096 0.009079 14 H -0.021320 0.523044 0.000375 0.000023 0.000005 0.001720 15 C 0.001637 0.000375 5.071407 0.345141 0.376377 -0.001546 16 H 0.004099 0.000023 0.345141 0.586956 -0.037992 0.008107 17 H -0.000096 0.000005 0.376377 -0.037992 0.546285 -0.000076 18 O 0.009079 0.001720 -0.001546 0.008107 -0.000076 8.327382 19 S -0.028597 -0.015721 0.003516 -0.001605 0.001551 0.320052 19 1 C -0.001994 2 C -0.020729 3 C -0.005490 4 C 0.000318 5 C -0.000049 6 C 0.000001 7 H 0.000093 8 H -0.000006 9 H 0.000001 10 H 0.000000 11 O 0.028508 12 C 0.116177 13 H -0.028597 14 H -0.015721 15 C 0.003516 16 H -0.001605 17 H 0.001551 18 O 0.320052 19 S 14.670287 Mulliken charges: 1 1 C -0.180664 2 C 0.143588 3 C 0.133547 4 C -0.185294 5 C -0.126764 6 C -0.125235 7 H 0.132376 8 H 0.134476 9 H 0.137346 10 H 0.137277 11 O -0.536096 12 C -0.610015 13 H 0.218756 14 H 0.189355 15 C -0.160490 16 H 0.173785 17 H 0.174113 18 O -0.583748 19 S 0.933687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048288 2 C 0.143588 3 C 0.133547 4 C -0.050818 5 C 0.010582 6 C 0.012043 11 O -0.536096 12 C -0.201904 15 C 0.187407 18 O -0.583748 19 S 0.933687 Electronic spatial extent (au): = 1953.4872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2886 YY= -61.8841 ZZ= -72.7907 XY= -1.6062 XZ= -1.5157 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3008 YY= 9.1037 ZZ= -1.8029 XY= -1.6062 XZ= -1.5157 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6590 YYY= 2.4530 ZZZ= 1.0677 XYY= 1.3625 XXY= 0.4838 XXZ= -16.7002 XZZ= 12.3921 YZZ= 0.5999 YYZ= 1.3434 XYZ= 1.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1198 YYYY= -498.1448 ZZZZ= -145.5507 XXXY= 9.6315 XXXZ= -27.4249 YYYX= -5.1367 YYYZ= 4.5201 ZZZX= 3.0899 ZZZY= -2.8254 XXYY= -377.1334 XXZZ= -356.0646 YYZZ= -121.3741 XXYZ= 7.5478 YYXZ= 5.1134 ZZXY= -0.2173 N-N= 6.993395314885D+02 E-N=-3.415292770006D+03 KE= 8.525936136196D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\17-Nov -2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-1.7391545419,-1.5515960178,0.00570 18444\C,-0.6633009693,-0.6850468342,0.22043608\C,-0.8864289476,0.70365 98366,0.2316765554\C,-2.1763257784,1.2035417825,0.0503182304\C,-3.2507 457197,0.3309031509,-0.1305846952\C,-3.0298367347,-1.047148361,-0.1598 932835\H,-1.5676919961,-2.6252228732,-0.0175161263\H,-2.3395335969,2.2 787409218,0.0431366883\H,-4.2538803776,0.7260037752,-0.2643581013\H,-3 .8607246687,-1.7296270883,-0.315672328\O,1.2849263298,1.1699794401,-0. 6746437764\C,0.7243477988,-1.1877977533,0.4796769496\H,1.0263355286,-1 .0582398582,1.5267188244\H,0.8477793151,-2.2431140625,0.216972947\C,0. 3273619482,1.5842044097,0.3381338711\H,0.8090263856,1.5341339526,1.323 7689251\H,0.1016812051,2.6305855542,0.1199168538\O,3.1332820848,-0.090 0717059,0.6789024651\S,2.1168647349,-0.2620162692,-0.3980569239\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-858.2497915\RMSD=8.581e-09\RMSF=2.82 8e-05\Dipole=-1.5925038,-0.3249922,0.0487332\Quadrupole=-5.2579679,6.7 833121,-1.5253441,-1.7779249,-1.2060937,1.3590516\PG=C01 [X(C8H8O2S1)] \\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 23 minutes 34.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 20:32:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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,-1.7391545419,-1.5515960178,0.0057018444 C,0,-0.6633009693,-0.6850468342,0.22043608 C,0,-0.8864289476,0.7036598366,0.2316765554 C,0,-2.1763257784,1.2035417825,0.0503182304 C,0,-3.2507457197,0.3309031509,-0.1305846952 C,0,-3.0298367347,-1.047148361,-0.1598932835 H,0,-1.5676919961,-2.6252228732,-0.0175161263 H,0,-2.3395335969,2.2787409218,0.0431366883 H,0,-4.2538803776,0.7260037752,-0.2643581013 H,0,-3.8607246687,-1.7296270883,-0.315672328 O,0,1.2849263298,1.1699794401,-0.6746437764 C,0,0.7243477988,-1.1877977533,0.4796769496 H,0,1.0263355286,-1.0582398582,1.5267188244 H,0,0.8477793151,-2.2431140625,0.216972947 C,0,0.3273619482,1.5842044097,0.3381338711 H,0,0.8090263856,1.5341339526,1.3237689251 H,0,0.1016812051,2.6305855542,0.1199168538 O,0,3.1332820848,-0.0900717059,0.6789024651 S,0,2.1168647349,-0.2620162692,-0.3980569239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3956 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4066 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4985 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3952 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5033 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.454 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.6791 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.8885 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0925 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4908 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3893 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5963 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4142 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 122.089 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 118.4738 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9575 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 116.7938 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 123.0799 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2953 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.592 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.111 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8701 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9537 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1687 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0447 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.8162 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1386 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 117.0343 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 112.351 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 112.7304 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 115.9719 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 108.1681 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 100.5247 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 106.1379 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 108.393 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 113.0157 calculate D2E/DX2 analytically ! ! A28 A(3,15,17) 112.3391 calculate D2E/DX2 analytically ! ! A29 A(11,15,16) 108.8635 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 105.651 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.2738 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 97.429 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 111.0048 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 102.9152 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.7401 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 176.4858 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1434 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -2.6307 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.9046 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.3491 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9826 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2362 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9981 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.4243 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -177.2921 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 7.2856 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -107.0294 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 15.5029 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 138.1376 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 71.2125 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -166.2552 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -43.6205 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.5795 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -178.9616 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 175.7022 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -3.8389 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 50.9584 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -69.8016 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 167.3185 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -124.308 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 114.932 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -7.9479 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.4251 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.5715 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 178.1136 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.8898 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6848 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.0607 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.686 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0595 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -74.1221 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,16) 49.1783 calculate D2E/DX2 analytically ! ! D39 D(19,11,15,17) 165.2717 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,12) 34.4414 calculate D2E/DX2 analytically ! ! D41 D(15,11,19,18) -72.5069 calculate D2E/DX2 analytically ! ! D42 D(2,12,19,11) 21.3865 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,18) 135.0124 calculate D2E/DX2 analytically ! ! D44 D(13,12,19,11) -99.9952 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,18) 13.6307 calculate D2E/DX2 analytically ! ! D46 D(14,12,19,11) 147.4289 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,18) -98.9453 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 -1.739155 -1.551596 0.005702 2 6 0 -0.663301 -0.685047 0.220436 3 6 0 -0.886429 0.703660 0.231677 4 6 0 -2.176326 1.203542 0.050318 5 6 0 -3.250746 0.330903 -0.130585 6 6 0 -3.029837 -1.047148 -0.159893 7 1 0 -1.567692 -2.625223 -0.017516 8 1 0 -2.339534 2.278741 0.043137 9 1 0 -4.253880 0.726004 -0.264358 10 1 0 -3.860725 -1.729627 -0.315672 11 8 0 1.284926 1.169979 -0.674644 12 6 0 0.724348 -1.187798 0.479677 13 1 0 1.026336 -1.058240 1.526719 14 1 0 0.847779 -2.243114 0.216973 15 6 0 0.327362 1.584204 0.338134 16 1 0 0.809026 1.534134 1.323769 17 1 0 0.101681 2.630586 0.119917 18 8 0 3.133282 -0.090072 0.678902 19 16 0 2.116865 -0.262016 -0.398057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398027 0.000000 3 C 2.421649 1.406563 0.000000 4 C 2.789963 2.425892 1.395208 0.000000 5 C 2.418116 2.801828 2.420780 1.395923 0.000000 6 C 1.395618 2.424100 2.795148 2.416252 1.395953 7 H 1.087480 2.153794 3.407004 3.877432 3.403547 8 H 3.877285 3.409579 2.151265 1.087539 2.157443 9 H 3.403563 3.888232 3.403862 2.154831 1.086406 10 H 2.153146 3.406182 3.881612 3.402151 2.156877 11 O 4.124913 2.835116 2.398678 3.536518 4.644607 12 C 2.534925 1.498510 2.496741 3.783750 4.298865 13 H 3.194500 2.168068 2.905184 4.189565 4.792682 14 H 2.686086 2.170472 3.419235 4.588292 4.852244 15 C 3.770178 2.478864 1.503323 2.548763 3.820120 16 H 4.213343 2.882682 2.181037 3.262406 4.477126 17 H 4.570817 3.404221 2.168385 2.688980 4.073089 18 O 5.131266 3.870172 4.121662 5.500954 6.448899 19 S 4.085942 2.879377 3.216966 4.558551 5.406879 6 7 8 9 10 6 C 0.000000 7 H 2.156028 0.000000 8 H 3.402834 4.964703 0.000000 9 H 2.157143 4.302006 2.484003 0.000000 10 H 1.086471 2.479715 4.302299 2.487434 0.000000 11 O 4.878299 4.792996 3.857625 5.571699 5.917288 12 C 3.810870 2.750789 4.647023 5.385070 4.684981 13 H 4.392871 3.401334 4.966441 5.854243 5.265788 14 H 4.075324 2.456724 5.535012 5.922354 4.766276 15 C 4.294512 4.630010 2.771595 4.699711 5.380429 16 H 4.858101 4.974745 3.479639 5.367331 5.928447 17 H 4.838432 5.516268 2.467634 4.769278 5.907779 18 O 6.293140 5.386200 5.997265 7.491721 7.252134 19 S 5.211688 4.393804 5.148746 6.448291 6.155668 11 12 13 14 15 11 O 0.000000 12 C 2.684365 0.000000 13 H 3.142901 1.097396 0.000000 14 H 3.554615 1.094505 1.775174 0.000000 15 C 1.454039 2.803860 2.980572 3.864438 0.000000 16 H 2.086323 2.851065 2.609370 3.936255 1.098173 17 H 2.040776 3.885511 4.054813 4.931433 1.092458 18 O 2.614620 2.654742 2.468879 3.173719 3.285196 19 S 1.679057 1.888542 2.351167 2.431787 2.674477 16 17 18 19 16 H 0.000000 17 H 1.775332 0.000000 18 O 2.907931 4.111574 0.000000 19 S 2.810922 3.563202 1.490809 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 -1.754980 -1.479465 -0.054229 2 6 0 -0.639992 -0.667850 0.175031 3 6 0 -0.804752 0.726968 0.250899 4 6 0 -2.075929 1.286591 0.118464 5 6 0 -3.189089 0.467350 -0.077297 6 6 0 -3.026448 -0.915947 -0.170706 7 1 0 -1.628921 -2.557135 -0.127372 8 1 0 -2.194262 2.366830 0.161137 9 1 0 -4.177260 0.908578 -0.172758 10 1 0 -3.887919 -1.556419 -0.338286 11 8 0 1.366325 1.143675 -0.679924 12 6 0 0.730212 -1.237753 0.383079 13 1 0 1.057426 -1.166827 1.428153 14 1 0 0.804448 -2.284647 0.072527 15 6 0 0.446529 1.551686 0.369710 16 1 0 0.944557 1.438675 1.341914 17 1 0 0.260528 2.614996 0.201661 18 8 0 3.186218 -0.249120 0.578784 19 16 0 2.142985 -0.331873 -0.482973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805142 0.6709508 0.5626481 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3395314885 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.249791543 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D+02 6.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.45D+01 9.28D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.71D-01 6.49D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.94D-03 4.86D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.97D-06 2.62D-04. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 4.49D-09 6.28D-06. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 3.44D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 2.29D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 345 with 60 vectors. Isotropic polarizability for W= 0.000000 100.80 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06570 -6.03130 -6.02835 -6.02280 Alpha occ. eigenvalues -- -1.07091 -1.00079 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50659 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44450 -0.43895 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30410 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24083 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00904 0.04349 0.08157 Alpha virt. eigenvalues -- 0.08575 0.10005 0.11153 0.12473 0.13870 Alpha virt. eigenvalues -- 0.15253 0.15994 0.17764 0.18790 0.21526 Alpha virt. eigenvalues -- 0.23013 0.24965 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34337 0.36294 0.40960 0.43019 Alpha virt. eigenvalues -- 0.46952 0.49607 0.50328 0.51159 0.51929 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56481 0.57406 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65932 0.69096 0.70479 0.71630 0.76132 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82578 Alpha virt. eigenvalues -- 0.83053 0.84831 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90115 0.93128 0.93763 0.95051 0.96005 Alpha virt. eigenvalues -- 0.97517 1.01576 1.04054 1.06987 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11541 1.14518 1.15491 1.16621 Alpha virt. eigenvalues -- 1.19094 1.21476 1.24633 1.28264 1.30550 Alpha virt. eigenvalues -- 1.38583 1.40373 1.42431 1.44182 1.46536 Alpha virt. eigenvalues -- 1.47767 1.48989 1.53134 1.63105 1.69610 Alpha virt. eigenvalues -- 1.72551 1.75233 1.77761 1.78905 1.80564 Alpha virt. eigenvalues -- 1.83289 1.85665 1.86422 1.88194 1.90348 Alpha virt. eigenvalues -- 1.90443 1.91735 1.93341 1.98981 2.02175 Alpha virt. eigenvalues -- 2.04421 2.05855 2.07906 2.09376 2.12398 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22798 2.23982 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29606 2.30609 2.32371 2.35961 Alpha virt. eigenvalues -- 2.43870 2.47705 2.51418 2.59484 2.63650 Alpha virt. eigenvalues -- 2.64643 2.71918 2.73516 2.75821 2.77953 Alpha virt. eigenvalues -- 2.78568 2.82963 2.93461 3.08615 3.39929 Alpha virt. eigenvalues -- 3.75617 3.95530 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28598 4.36731 4.43234 Alpha virt. eigenvalues -- 4.72143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995698 0.510974 -0.025361 -0.058514 -0.026278 0.519283 2 C 0.510974 4.793090 0.532371 -0.022020 -0.042338 -0.019425 3 C -0.025361 0.532371 4.818172 0.517623 -0.017831 -0.042897 4 C -0.058514 -0.022020 0.517623 4.991187 0.515112 -0.026826 5 C -0.026278 -0.042338 -0.017831 0.515112 4.866928 0.546630 6 C 0.519283 -0.019425 -0.042897 -0.026826 0.546630 4.864055 7 H 0.352242 -0.041279 0.005738 0.000588 0.004521 -0.043430 8 H 0.000739 0.005058 -0.038965 0.351971 -0.043186 0.004296 9 H 0.004369 0.000993 0.003552 -0.038644 0.358011 -0.041186 10 H -0.038886 0.003643 0.000980 0.004365 -0.041130 0.357942 11 O 0.000613 0.003771 -0.052015 0.000338 -0.000052 -0.000014 12 C -0.053922 0.251812 -0.081135 0.011268 -0.000214 0.006907 13 H -0.002707 -0.020629 -0.002523 -0.000106 0.000042 -0.000121 14 H -0.004332 -0.018830 0.003540 -0.000189 0.000017 0.000062 15 C 0.009273 -0.054928 0.317860 -0.059784 0.006651 -0.000058 16 H -0.000427 -0.011559 -0.027446 0.002708 -0.000220 0.000027 17 H -0.000064 0.004941 -0.040000 -0.004100 0.000147 -0.000011 18 O -0.000040 0.001495 0.000281 -0.000003 0.000000 0.000000 19 S -0.001994 -0.020729 -0.005490 0.000318 -0.000049 0.000001 7 8 9 10 11 12 1 C 0.352242 0.000739 0.004369 -0.038886 0.000613 -0.053922 2 C -0.041279 0.005058 0.000993 0.003643 0.003771 0.251812 3 C 0.005738 -0.038965 0.003552 0.000980 -0.052015 -0.081135 4 C 0.000588 0.351971 -0.038644 0.004365 0.000338 0.011268 5 C 0.004521 -0.043186 0.358011 -0.041130 -0.000052 -0.000214 6 C -0.043430 0.004296 -0.041186 0.357942 -0.000014 0.006907 7 H 0.598139 0.000019 -0.000181 -0.005265 0.000012 -0.009833 8 H 0.000019 0.593197 -0.005013 -0.000185 0.000054 -0.000187 9 H -0.000181 -0.005013 0.586156 -0.005254 0.000001 0.000010 10 H -0.005265 -0.000185 -0.005254 0.586694 0.000000 -0.000181 11 O 0.000012 0.000054 0.000001 0.000000 8.487430 -0.016291 12 C -0.009833 -0.000187 0.000010 -0.000181 -0.016291 5.805189 13 H 0.000142 -0.000001 0.000000 0.000002 -0.001952 0.328357 14 H 0.006294 0.000003 0.000000 -0.000009 0.001133 0.334831 15 C -0.000184 -0.008463 -0.000159 0.000009 0.185376 -0.032012 16 H 0.000002 0.000094 0.000003 0.000000 -0.040413 -0.001283 17 H 0.000003 0.006099 -0.000005 0.000000 -0.027342 0.000166 18 O 0.000001 0.000000 0.000000 0.000000 -0.033060 -0.049643 19 S 0.000093 -0.000006 0.000001 0.000000 0.028508 0.116177 13 14 15 16 17 18 1 C -0.002707 -0.004332 0.009273 -0.000427 -0.000064 -0.000040 2 C -0.020629 -0.018830 -0.054928 -0.011559 0.004941 0.001495 3 C -0.002523 0.003540 0.317860 -0.027446 -0.040000 0.000281 4 C -0.000106 -0.000189 -0.059784 0.002708 -0.004100 -0.000003 5 C 0.000042 0.000017 0.006651 -0.000220 0.000147 0.000000 6 C -0.000121 0.000062 -0.000058 0.000027 -0.000011 0.000000 7 H 0.000142 0.006294 -0.000184 0.000002 0.000003 0.000001 8 H -0.000001 0.000003 -0.008463 0.000094 0.006099 0.000000 9 H 0.000000 0.000000 -0.000159 0.000003 -0.000005 0.000000 10 H 0.000002 -0.000009 0.000009 0.000000 0.000000 0.000000 11 O -0.001952 0.001133 0.185376 -0.040413 -0.027342 -0.033060 12 C 0.328357 0.334831 -0.032012 -0.001283 0.000166 -0.049643 13 H 0.515936 -0.021320 0.001637 0.004099 -0.000096 0.009079 14 H -0.021320 0.523044 0.000375 0.000023 0.000005 0.001720 15 C 0.001637 0.000375 5.071407 0.345141 0.376377 -0.001546 16 H 0.004099 0.000023 0.345141 0.586956 -0.037992 0.008107 17 H -0.000096 0.000005 0.376377 -0.037992 0.546285 -0.000076 18 O 0.009079 0.001720 -0.001546 0.008107 -0.000076 8.327382 19 S -0.028597 -0.015721 0.003516 -0.001605 0.001551 0.320052 19 1 C -0.001994 2 C -0.020729 3 C -0.005490 4 C 0.000318 5 C -0.000049 6 C 0.000001 7 H 0.000093 8 H -0.000006 9 H 0.000001 10 H 0.000000 11 O 0.028508 12 C 0.116177 13 H -0.028597 14 H -0.015721 15 C 0.003516 16 H -0.001605 17 H 0.001551 18 O 0.320052 19 S 14.670286 Mulliken charges: 1 1 C -0.180665 2 C 0.143588 3 C 0.133546 4 C -0.185293 5 C -0.126762 6 C -0.125234 7 H 0.132376 8 H 0.134476 9 H 0.137346 10 H 0.137277 11 O -0.536096 12 C -0.610015 13 H 0.218756 14 H 0.189355 15 C -0.160491 16 H 0.173785 17 H 0.174113 18 O -0.583749 19 S 0.933687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048289 2 C 0.143588 3 C 0.133546 4 C -0.050818 5 C 0.010584 6 C 0.012043 11 O -0.536096 12 C -0.201904 15 C 0.187407 18 O -0.583749 19 S 0.933687 APT charges: 1 1 C -0.033399 2 C 0.008073 3 C -0.058258 4 C -0.016420 5 C -0.018576 6 C -0.009838 7 H 0.019237 8 H 0.019873 9 H 0.018511 10 H 0.016934 11 O -0.789693 12 C -0.051895 13 H -0.015461 14 H 0.005314 15 C 0.466546 16 H -0.029523 17 H -0.017969 18 O -0.697759 19 S 1.184301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014162 2 C 0.008073 3 C -0.058258 4 C 0.003453 5 C -0.000065 6 C 0.007096 11 O -0.789693 12 C -0.062041 15 C 0.419055 18 O -0.697759 19 S 1.184301 Electronic spatial extent (au): = 1953.4872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0756 Y= -0.6647 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2885 YY= -61.8841 ZZ= -72.7907 XY= -1.6062 XZ= -1.5157 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3008 YY= 9.1037 ZZ= -1.8029 XY= -1.6062 XZ= -1.5157 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6591 YYY= 2.4530 ZZZ= 1.0677 XYY= 1.3625 XXY= 0.4839 XXZ= -16.7002 XZZ= 12.3921 YZZ= 0.5999 YYZ= 1.3434 XYZ= 1.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1195 YYYY= -498.1447 ZZZZ= -145.5507 XXXY= 9.6315 XXXZ= -27.4249 YYYX= -5.1367 YYYZ= 4.5201 ZZZX= 3.0899 ZZZY= -2.8254 XXYY= -377.1334 XXZZ= -356.0645 YYZZ= -121.3740 XXYZ= 7.5478 YYXZ= 5.1134 ZZXY= -0.2173 N-N= 6.993395314885D+02 E-N=-3.415292781114D+03 KE= 8.525936172337D+02 Exact polarizability: 142.301 -1.842 106.028 7.087 2.693 54.058 Approx polarizability: 218.175 -3.503 183.346 18.178 2.041 90.927 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 --- -6.1793 -3.2612 -0.0022 -0.0021 0.0016 3.3012 Low frequencies --- 64.2602 131.6771 175.2223 Diagonal vibrational polarizability: 23.6983438 11.8538304 17.2884593 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 -- 64.2601 131.6770 175.2223 Red. masses -- 5.7653 6.4325 3.3512 Frc consts -- 0.0140 0.0657 0.0606 IR Inten -- 3.2518 2.4572 1.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 -0.03 -0.02 0.08 -0.06 -0.03 0.19 2 6 0.00 -0.03 -0.15 -0.02 0.04 -0.15 -0.01 -0.07 0.07 3 6 0.03 -0.03 -0.07 -0.05 0.04 -0.22 0.03 -0.06 0.03 4 6 0.02 0.00 0.10 -0.08 -0.01 -0.15 0.08 0.00 -0.15 5 6 -0.01 0.03 0.20 -0.08 -0.07 0.08 0.05 0.05 -0.16 6 6 -0.05 0.03 0.11 -0.06 -0.07 0.23 -0.03 0.03 0.10 7 1 -0.07 0.01 -0.13 0.00 -0.02 0.18 -0.13 -0.05 0.30 8 1 0.05 0.00 0.16 -0.11 -0.02 -0.22 0.15 0.02 -0.28 9 1 -0.02 0.05 0.34 -0.11 -0.10 0.17 0.09 0.10 -0.32 10 1 -0.08 0.05 0.18 -0.07 -0.12 0.45 -0.06 0.05 0.17 11 8 0.00 -0.07 -0.16 0.19 0.16 0.18 -0.02 0.04 0.03 12 6 -0.01 -0.11 -0.23 -0.01 0.06 -0.14 0.01 -0.11 -0.12 13 1 -0.07 -0.35 -0.20 -0.07 0.00 -0.12 0.10 -0.32 -0.14 14 1 -0.05 -0.05 -0.45 0.01 0.07 -0.18 -0.02 -0.04 -0.35 15 6 0.04 -0.03 -0.14 -0.09 0.09 -0.06 0.03 -0.09 0.13 16 1 0.08 0.00 -0.16 -0.32 0.15 0.07 0.06 -0.25 0.09 17 1 0.03 -0.03 -0.17 -0.11 0.07 -0.12 0.04 -0.06 0.30 18 8 -0.16 0.16 0.28 0.06 -0.28 0.03 -0.06 0.07 0.01 19 16 0.09 0.01 0.05 0.06 0.05 0.01 0.00 0.06 -0.04 4 5 6 A A A Frequencies -- 258.7325 302.7146 346.3987 Red. masses -- 5.1968 3.1322 4.0174 Frc consts -- 0.2050 0.1691 0.2840 IR Inten -- 4.0552 0.6265 3.5635 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.09 0.07 -0.03 -0.09 -0.09 -0.08 -0.03 2 6 0.07 0.08 0.13 0.03 0.01 -0.10 0.00 -0.18 0.03 3 6 0.05 0.08 0.13 0.05 0.01 -0.09 0.10 -0.16 -0.04 4 6 0.01 -0.01 0.07 0.07 0.01 -0.09 0.16 -0.07 0.03 5 6 0.08 -0.08 -0.07 0.07 -0.03 0.07 0.08 0.06 0.06 6 6 0.14 -0.07 -0.06 0.05 -0.03 0.08 -0.03 0.06 -0.05 7 1 0.24 0.03 0.09 0.09 -0.02 -0.09 -0.20 -0.09 -0.05 8 1 -0.07 -0.02 0.05 0.05 0.01 -0.10 0.28 -0.05 0.05 9 1 0.08 -0.12 -0.20 0.04 -0.05 0.19 0.12 0.16 0.11 10 1 0.19 -0.10 -0.18 0.02 -0.03 0.21 -0.09 0.15 -0.11 11 8 -0.04 0.06 -0.07 0.01 0.05 -0.02 0.13 0.15 0.05 12 6 0.03 -0.02 -0.10 0.00 0.10 0.09 0.00 -0.10 0.10 13 1 0.18 -0.23 -0.13 -0.03 0.44 0.07 0.00 0.01 0.09 14 1 -0.09 0.04 -0.31 0.09 0.02 0.40 0.16 -0.10 0.13 15 6 0.01 0.18 -0.07 0.09 -0.09 0.10 -0.05 0.08 -0.13 16 1 0.10 0.39 -0.09 0.10 -0.39 0.05 -0.10 0.44 -0.06 17 1 -0.07 0.14 -0.26 0.18 -0.03 0.39 -0.34 -0.01 -0.38 18 8 -0.22 -0.23 0.12 -0.18 -0.01 0.05 -0.05 0.04 -0.04 19 16 -0.09 0.01 -0.04 -0.09 0.00 -0.04 -0.10 0.04 0.01 7 8 9 A A A Frequencies -- 358.7412 403.3382 461.1727 Red. masses -- 4.1172 5.3149 4.0976 Frc consts -- 0.3122 0.5094 0.5135 IR Inten -- 6.9874 5.6626 4.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.10 -0.05 -0.01 0.18 -0.04 0.03 -0.15 2 6 -0.06 -0.08 0.04 -0.07 0.08 -0.01 -0.09 0.01 0.29 3 6 -0.03 -0.08 0.02 0.01 0.08 -0.08 -0.01 0.03 0.13 4 6 -0.02 -0.03 0.12 -0.10 -0.03 0.19 -0.03 -0.03 -0.18 5 6 -0.04 0.04 -0.05 -0.04 -0.09 -0.06 -0.09 -0.06 0.13 6 6 -0.08 0.03 -0.08 -0.03 -0.08 -0.13 -0.09 -0.05 -0.02 7 1 -0.19 -0.07 0.17 0.02 -0.02 0.40 0.05 0.07 -0.49 8 1 0.02 -0.03 0.22 -0.24 -0.05 0.41 -0.06 -0.02 -0.51 9 1 -0.01 0.09 -0.12 -0.04 -0.09 -0.13 -0.09 -0.05 0.22 10 1 -0.09 0.08 -0.19 0.01 -0.10 -0.28 -0.06 -0.07 -0.12 11 8 0.00 0.04 -0.13 0.30 0.08 0.06 0.14 0.07 -0.06 12 6 0.04 0.14 0.05 -0.10 0.03 -0.03 -0.07 -0.04 0.06 13 1 0.11 0.55 0.00 -0.08 0.00 -0.03 0.15 -0.19 0.00 14 1 0.21 0.05 0.41 -0.17 0.03 -0.05 -0.17 0.01 -0.11 15 6 0.00 -0.10 -0.04 0.15 -0.03 -0.02 0.10 -0.01 -0.01 16 1 0.07 -0.20 -0.09 0.04 -0.21 0.02 0.16 -0.06 -0.05 17 1 -0.02 -0.09 0.10 0.28 0.01 0.11 0.12 0.01 0.05 18 8 -0.03 -0.16 0.12 -0.07 0.17 -0.03 -0.02 0.00 0.02 19 16 0.13 0.10 -0.07 -0.02 -0.10 -0.04 0.05 0.02 -0.05 10 11 12 A A A Frequencies -- 484.7785 513.7241 602.8640 Red. masses -- 3.8410 3.9179 5.7481 Frc consts -- 0.5318 0.6092 1.2309 IR Inten -- 13.4912 0.3858 10.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.08 -0.03 -0.11 0.01 0.25 -0.03 2 6 0.04 -0.01 0.01 -0.07 0.01 -0.15 0.22 -0.01 -0.07 3 6 -0.05 -0.02 0.11 0.06 0.01 0.24 0.06 -0.02 -0.03 4 6 -0.03 0.01 -0.02 0.05 -0.07 0.06 -0.09 -0.20 0.02 5 6 -0.04 0.04 -0.03 0.06 -0.05 -0.17 -0.27 0.02 -0.11 6 6 0.00 0.04 0.06 -0.13 -0.10 0.17 -0.13 0.06 0.05 7 1 -0.01 0.04 -0.13 0.00 -0.02 -0.17 -0.11 0.23 0.07 8 1 0.02 0.02 -0.11 -0.02 -0.07 -0.01 -0.05 -0.20 0.18 9 1 -0.03 0.03 -0.11 0.13 0.05 -0.40 -0.22 0.14 -0.08 10 1 0.02 0.01 0.10 -0.19 -0.07 0.37 0.02 -0.19 0.21 11 8 0.05 -0.11 0.20 0.02 0.03 -0.05 -0.02 0.14 -0.08 12 6 0.08 0.02 -0.04 -0.10 0.07 -0.03 0.21 -0.19 0.13 13 1 0.20 0.43 -0.11 -0.26 0.22 0.01 0.19 -0.13 0.13 14 1 0.04 -0.10 0.37 0.00 0.03 0.13 0.23 -0.20 0.14 15 6 -0.10 0.04 0.03 0.12 0.10 0.02 0.05 0.09 0.05 16 1 -0.20 0.41 0.12 0.29 0.33 -0.04 0.11 -0.10 0.00 17 1 -0.16 -0.04 -0.38 -0.01 0.05 -0.15 0.07 0.12 0.25 18 8 -0.15 0.10 0.05 0.05 0.00 -0.01 -0.02 -0.01 0.02 19 16 0.08 -0.08 -0.14 0.00 -0.01 0.03 -0.01 -0.05 0.00 13 14 15 A A A Frequencies -- 616.5978 642.4445 676.8919 Red. masses -- 4.7612 5.6038 6.6150 Frc consts -- 1.0665 1.3627 1.7857 IR Inten -- 23.3099 28.0834 49.8674 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.10 0.05 -0.08 -0.04 -0.06 -0.05 0.12 2 6 0.02 -0.04 0.06 -0.05 0.00 -0.03 -0.02 0.00 -0.05 3 6 -0.16 -0.09 0.09 -0.05 0.05 -0.05 0.01 -0.03 0.11 4 6 -0.11 0.11 0.09 -0.02 0.13 0.05 0.07 -0.03 -0.12 5 6 -0.04 0.09 -0.12 0.11 0.01 -0.05 0.01 -0.01 0.16 6 6 0.13 0.08 0.17 0.11 -0.01 0.05 -0.03 0.01 -0.13 7 1 0.04 -0.04 -0.36 0.07 -0.08 0.09 -0.06 -0.04 0.05 8 1 0.03 0.13 -0.05 -0.06 0.12 0.19 0.13 -0.02 -0.36 9 1 -0.08 -0.06 -0.42 0.05 -0.12 -0.01 0.04 0.06 0.15 10 1 0.14 0.06 0.18 0.04 0.05 0.20 -0.03 0.08 -0.38 11 8 0.14 0.13 -0.08 -0.09 0.22 -0.06 -0.13 0.26 -0.07 12 6 0.09 0.09 -0.03 -0.24 -0.27 0.17 0.11 0.19 -0.19 13 1 0.06 -0.16 0.00 -0.14 -0.08 0.12 0.00 0.24 -0.15 14 1 0.12 0.15 -0.25 -0.43 -0.32 0.29 0.18 0.15 -0.04 15 6 -0.10 -0.19 -0.12 -0.12 0.07 0.04 -0.07 0.08 0.08 16 1 -0.09 -0.29 -0.13 -0.12 -0.05 0.03 -0.01 0.09 0.06 17 1 -0.16 -0.17 0.07 -0.19 0.09 0.22 -0.29 0.08 0.25 18 8 0.01 0.01 -0.01 0.01 0.01 0.05 0.05 0.05 0.03 19 16 -0.05 -0.06 0.05 0.14 -0.07 -0.08 0.03 -0.24 0.04 16 17 18 A A A Frequencies -- 756.8291 766.2338 779.6954 Red. masses -- 4.3885 1.5357 2.4536 Frc consts -- 1.4810 0.5312 0.8788 IR Inten -- 8.5884 31.5018 11.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.11 0.02 0.09 0.06 0.05 0.16 0.00 2 6 0.05 -0.05 -0.24 0.03 0.04 -0.05 0.02 0.07 0.01 3 6 -0.08 -0.03 0.26 0.02 -0.02 -0.01 0.02 -0.08 0.08 4 6 -0.10 0.08 -0.12 0.03 -0.07 0.04 0.07 -0.14 -0.04 5 6 -0.13 0.04 0.11 -0.01 -0.02 0.07 0.01 0.00 -0.04 6 6 0.13 0.07 -0.11 0.01 0.00 0.05 0.04 0.03 -0.06 7 1 -0.10 -0.11 0.40 0.11 0.13 -0.30 0.07 0.14 0.38 8 1 -0.03 0.10 -0.36 0.11 -0.05 -0.39 0.12 -0.15 0.21 9 1 -0.22 -0.15 0.11 0.10 0.08 -0.53 -0.01 0.06 0.44 10 1 0.16 0.01 -0.02 0.13 -0.01 -0.53 0.06 -0.13 0.45 11 8 0.09 -0.02 -0.04 0.00 0.00 0.01 0.02 0.01 -0.01 12 6 -0.05 -0.13 0.02 -0.09 -0.02 0.00 -0.14 0.08 -0.01 13 1 -0.25 0.13 0.06 -0.15 0.09 0.01 -0.14 -0.02 0.00 14 1 0.08 -0.18 0.21 -0.13 -0.06 0.11 -0.27 0.10 -0.09 15 6 0.08 -0.01 0.01 -0.04 -0.05 -0.03 -0.09 -0.12 -0.03 16 1 0.26 0.16 -0.07 -0.07 -0.09 -0.01 -0.06 -0.01 -0.03 17 1 0.03 -0.05 -0.12 -0.05 -0.04 0.03 -0.25 -0.16 -0.08 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.02 0.06 0.01 0.00 0.02 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 864.7983 892.8556 901.3605 Red. masses -- 2.2764 2.1607 1.6897 Frc consts -- 1.0030 1.0148 0.8088 IR Inten -- 3.1130 8.2810 1.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.05 -0.04 0.08 0.10 -0.01 -0.03 0.05 2 6 0.02 0.05 -0.08 0.02 0.04 -0.03 0.01 0.02 -0.09 3 6 -0.03 0.04 0.06 -0.03 0.04 0.08 -0.01 -0.03 0.02 4 6 0.02 0.08 0.06 0.01 0.09 -0.07 0.01 0.00 -0.08 5 6 0.11 -0.05 0.07 0.11 -0.05 -0.05 -0.01 0.01 0.00 6 6 -0.11 -0.08 -0.07 -0.08 -0.07 0.00 -0.01 0.00 0.05 7 1 -0.01 0.02 0.49 0.15 0.15 -0.50 0.02 -0.01 -0.25 8 1 -0.02 0.09 -0.49 -0.15 0.05 0.39 -0.04 -0.02 0.44 9 1 0.18 0.05 -0.24 0.06 -0.05 0.42 -0.01 0.02 0.05 10 1 -0.21 -0.02 0.19 -0.08 -0.03 -0.17 0.03 0.05 -0.39 11 8 0.01 0.01 0.02 0.03 0.02 -0.01 0.01 -0.01 -0.01 12 6 0.11 -0.01 0.11 0.06 -0.11 -0.04 0.01 0.08 0.14 13 1 0.11 -0.31 0.13 0.04 0.21 -0.06 -0.08 -0.46 0.20 14 1 0.07 0.09 -0.23 0.13 -0.19 0.26 -0.07 0.23 -0.40 15 6 -0.06 -0.07 -0.05 -0.06 -0.07 -0.06 0.00 -0.01 0.05 16 1 -0.12 -0.11 -0.03 -0.06 -0.13 -0.07 0.05 0.16 0.04 17 1 -0.04 -0.05 0.01 -0.05 -0.06 0.01 -0.11 -0.06 -0.11 18 8 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 19 16 0.01 0.00 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.04 22 23 24 A A A Frequencies -- 949.2105 955.0208 990.5059 Red. masses -- 2.0657 2.8780 1.2714 Frc consts -- 1.0966 1.5465 0.7349 IR Inten -- 59.7291 55.8259 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.10 0.02 0.02 -0.09 0.01 0.00 -0.05 2 6 0.01 -0.01 0.04 -0.02 0.02 0.03 0.00 0.00 -0.01 3 6 -0.01 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 4 6 0.01 0.01 -0.08 0.00 0.04 -0.09 0.00 0.00 0.05 5 6 0.03 -0.02 0.08 -0.03 -0.01 0.05 0.01 0.01 -0.09 6 6 -0.02 -0.01 0.06 0.00 -0.02 0.06 -0.01 -0.01 0.10 7 1 -0.08 -0.02 0.56 -0.04 -0.03 0.50 -0.05 -0.03 0.36 8 1 -0.09 -0.02 0.49 -0.08 0.01 0.50 0.05 0.02 -0.34 9 1 0.10 0.04 -0.41 -0.01 -0.02 -0.29 -0.08 -0.05 0.59 10 1 0.02 0.04 -0.32 0.08 -0.02 -0.34 0.08 0.05 -0.60 11 8 0.10 -0.05 -0.10 -0.14 0.10 0.13 0.00 0.00 0.00 12 6 0.00 -0.02 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 13 1 0.07 0.13 -0.08 0.08 0.09 -0.05 0.00 0.01 0.00 14 1 0.03 -0.06 0.10 0.00 -0.05 0.08 0.01 0.00 -0.01 15 6 -0.12 0.05 0.11 0.18 -0.13 -0.17 -0.01 0.01 0.00 16 1 -0.03 -0.02 0.04 0.11 0.09 -0.09 -0.01 -0.02 0.00 17 1 -0.09 0.04 0.08 0.04 -0.15 -0.21 0.01 0.01 0.03 18 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1020.9385 1069.2833 1126.4484 Red. masses -- 1.9286 2.2673 1.9731 Frc consts -- 1.1844 1.5273 1.4751 IR Inten -- 5.3559 0.5513 103.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.10 -0.11 0.00 0.01 -0.11 0.00 2 6 0.00 0.01 0.02 0.04 0.03 0.00 0.01 0.09 -0.04 3 6 0.03 -0.04 -0.10 0.03 0.00 0.02 0.00 0.05 0.00 4 6 -0.03 0.11 0.04 0.08 0.08 0.01 -0.03 -0.10 -0.01 5 6 -0.02 -0.01 -0.01 -0.15 0.13 -0.01 0.01 0.04 0.00 6 6 -0.02 -0.06 -0.01 -0.12 -0.14 -0.03 0.00 0.04 0.00 7 1 0.11 0.07 -0.01 0.54 -0.08 0.07 0.10 -0.10 -0.03 8 1 0.02 0.13 -0.18 0.52 0.13 0.11 -0.24 -0.13 -0.07 9 1 -0.07 -0.10 -0.01 -0.06 0.38 0.02 0.12 0.27 0.05 10 1 0.05 -0.17 0.03 -0.03 -0.29 -0.04 -0.21 0.31 -0.01 11 8 0.00 0.03 -0.06 0.01 -0.01 0.00 0.01 0.01 -0.01 12 6 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.02 -0.02 0.02 13 1 0.03 0.05 -0.03 0.04 0.02 -0.03 0.60 0.04 -0.17 14 1 0.02 -0.03 0.04 -0.15 -0.02 0.04 -0.41 -0.06 0.07 15 6 0.06 -0.11 0.15 -0.04 0.02 -0.02 0.00 -0.06 0.02 16 1 0.20 0.56 0.15 -0.06 -0.12 -0.03 0.03 0.07 0.01 17 1 -0.43 -0.29 -0.40 0.02 0.04 0.10 -0.07 -0.10 -0.13 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.11 0.01 0.10 19 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.03 28 29 30 A A A Frequencies -- 1149.5355 1173.0558 1196.3567 Red. masses -- 2.7793 1.5537 1.1003 Frc consts -- 2.1639 1.2597 0.9278 IR Inten -- 82.3833 25.7244 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.01 0.04 0.00 0.00 -0.02 -0.01 0.00 2 6 0.02 -0.08 -0.03 -0.08 0.01 0.03 0.00 -0.01 0.00 3 6 -0.02 -0.08 0.01 0.00 0.04 0.00 0.00 0.01 0.00 4 6 0.04 0.10 0.01 0.01 -0.04 0.00 -0.03 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 0.01 0.00 0.02 0.05 0.01 6 6 0.02 -0.04 0.00 0.00 0.02 0.00 0.03 -0.05 0.00 7 1 -0.35 0.07 -0.06 0.33 0.03 0.07 -0.32 -0.04 -0.05 8 1 0.38 0.14 0.07 -0.07 -0.05 0.00 -0.33 -0.03 -0.05 9 1 -0.16 -0.39 -0.05 0.05 0.15 0.02 0.24 0.56 0.08 10 1 0.26 -0.36 0.00 -0.02 0.05 0.01 0.37 -0.50 0.00 11 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.05 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 13 1 0.30 0.01 -0.09 -0.53 -0.01 0.16 -0.02 0.00 0.00 14 1 -0.12 0.09 -0.12 0.69 0.04 -0.11 0.03 0.01 -0.01 15 6 0.00 0.07 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 16 1 0.02 -0.12 -0.06 -0.06 0.01 0.04 0.00 0.00 0.00 17 1 0.18 0.12 0.10 0.05 -0.02 -0.08 -0.01 0.00 0.00 18 8 0.16 0.02 0.16 0.08 0.01 0.09 0.00 0.00 0.00 19 16 -0.08 -0.01 -0.08 -0.03 -0.01 -0.06 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1212.2211 1237.9506 1248.2472 Red. masses -- 2.1712 1.5471 1.2697 Frc consts -- 1.8798 1.3970 1.1656 IR Inten -- 3.3302 9.1587 2.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.03 0.06 0.01 0.02 0.01 0.01 2 6 0.15 -0.10 0.05 -0.05 -0.04 -0.04 0.03 -0.04 -0.01 3 6 -0.11 -0.13 -0.03 -0.12 -0.07 -0.01 0.07 -0.02 -0.01 4 6 -0.08 0.03 -0.01 -0.02 -0.02 0.00 -0.03 0.03 0.00 5 6 0.08 0.01 0.01 0.05 0.00 0.01 -0.01 0.01 0.00 6 6 -0.08 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 7 1 0.18 0.04 0.06 0.36 0.10 0.03 0.19 0.03 0.01 8 1 -0.26 0.01 -0.04 0.09 -0.02 0.00 -0.37 0.00 -0.05 9 1 0.19 0.26 0.04 0.13 0.19 0.03 -0.02 -0.02 -0.01 10 1 -0.28 0.24 -0.01 0.02 -0.01 0.00 -0.07 0.08 0.00 11 8 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.03 0.04 12 6 -0.01 0.05 -0.04 -0.08 -0.02 0.03 -0.08 0.01 0.02 13 1 -0.49 -0.06 0.11 0.58 0.13 -0.18 0.21 0.09 -0.08 14 1 -0.43 -0.02 0.11 0.37 0.09 -0.20 0.26 0.09 -0.16 15 6 0.05 0.05 0.01 0.04 0.03 0.02 -0.01 0.03 -0.04 16 1 0.15 0.03 -0.04 -0.11 0.06 0.11 0.40 -0.05 -0.27 17 1 0.24 0.08 -0.04 0.35 0.06 -0.16 -0.49 0.02 0.39 18 8 0.03 0.00 0.03 -0.02 0.00 -0.03 0.00 0.00 0.00 19 16 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1266.9849 1330.0600 1358.8815 Red. masses -- 2.0244 1.3791 3.6184 Frc consts -- 1.9147 1.4374 3.9366 IR Inten -- 0.3128 2.4490 2.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.05 0.02 -0.01 -0.15 -0.02 -0.02 2 6 0.16 -0.08 0.02 -0.08 -0.05 -0.02 0.11 0.21 0.04 3 6 0.12 0.08 0.04 0.08 -0.07 0.03 0.08 -0.17 0.02 4 6 0.03 0.05 0.00 0.02 0.02 0.00 -0.20 -0.02 -0.03 5 6 -0.05 -0.02 -0.01 -0.01 0.04 0.00 0.07 0.16 0.02 6 6 -0.06 0.01 -0.01 0.01 0.03 0.00 0.10 -0.17 0.00 7 1 -0.26 -0.07 -0.05 0.53 0.09 0.08 -0.07 -0.01 0.00 8 1 -0.38 0.02 -0.03 -0.49 -0.03 -0.06 0.28 0.03 0.03 9 1 -0.09 -0.09 -0.02 -0.11 -0.20 -0.03 -0.04 -0.09 0.00 10 1 -0.14 0.10 -0.01 0.16 -0.17 0.01 -0.22 0.25 0.00 11 8 -0.01 0.02 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 12 6 -0.13 0.03 0.00 0.06 0.02 0.00 -0.04 -0.03 0.00 13 1 0.07 0.13 -0.07 0.02 -0.12 0.02 -0.09 0.15 0.00 14 1 0.22 0.12 -0.19 -0.27 -0.05 0.12 0.32 0.03 -0.10 15 6 -0.03 -0.06 0.00 0.03 0.03 -0.01 0.08 0.04 -0.03 16 1 -0.55 -0.04 0.29 -0.41 -0.09 0.20 -0.51 -0.06 0.27 17 1 0.25 -0.06 -0.26 -0.01 0.03 0.04 -0.19 0.03 0.18 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1385.3360 1478.9990 1505.9722 Red. masses -- 1.5261 1.1331 2.2858 Frc consts -- 1.7256 1.4604 3.0544 IR Inten -- 5.5908 4.2660 9.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.01 2 6 -0.02 -0.04 -0.01 0.00 0.01 0.01 0.12 0.05 0.02 3 6 -0.09 0.03 0.01 -0.03 0.00 -0.01 -0.13 0.05 -0.01 4 6 0.02 0.01 0.00 0.02 -0.01 0.00 0.02 -0.09 0.00 5 6 -0.01 -0.07 -0.01 0.01 0.01 0.00 0.12 0.11 0.02 6 6 -0.03 0.03 0.00 -0.03 0.02 0.00 -0.14 0.10 -0.01 7 1 -0.18 -0.01 -0.02 0.03 -0.02 0.00 0.10 -0.10 0.01 8 1 0.15 0.02 0.04 -0.05 -0.02 0.00 -0.03 -0.11 -0.01 9 1 0.11 0.21 0.03 -0.04 -0.10 -0.01 -0.15 -0.55 -0.06 10 1 -0.05 0.06 0.00 0.07 -0.11 0.00 0.31 -0.52 -0.01 11 8 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.05 -0.06 0.04 -0.05 0.01 -0.02 13 1 0.00 -0.01 0.00 -0.18 0.68 0.04 0.01 -0.20 -0.02 14 1 -0.05 -0.01 0.02 -0.27 0.12 -0.59 0.20 -0.04 0.19 15 6 0.13 0.03 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 16 1 -0.50 0.03 0.29 -0.01 0.11 0.02 0.00 0.03 0.02 17 1 -0.62 -0.03 0.33 0.03 0.02 0.10 -0.16 -0.03 0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1527.5194 1536.7481 1639.2079 Red. masses -- 1.2036 2.0922 6.0297 Frc consts -- 1.6547 2.9111 9.5459 IR Inten -- 4.8714 9.9810 0.3754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.14 0.01 0.02 0.03 0.16 0.02 2 6 0.02 -0.04 0.00 -0.08 0.12 0.00 -0.06 -0.29 -0.03 3 6 0.02 0.04 0.00 -0.06 -0.14 -0.02 -0.10 0.27 0.00 4 6 -0.04 -0.01 -0.01 0.14 0.01 0.02 0.02 -0.16 -0.01 5 6 0.01 -0.02 0.00 -0.04 0.07 0.00 0.06 0.34 0.03 6 6 0.01 0.02 0.00 -0.03 -0.07 -0.01 0.10 -0.31 -0.01 7 1 0.14 0.02 0.02 -0.49 -0.05 -0.07 -0.14 0.15 0.00 8 1 0.13 0.01 0.02 -0.48 -0.06 -0.06 -0.03 -0.18 -0.01 9 1 0.04 0.05 0.01 -0.16 -0.18 -0.03 -0.26 -0.37 -0.06 10 1 0.05 -0.02 0.00 -0.18 0.11 -0.01 -0.34 0.26 -0.02 11 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.02 0.03 0.00 13 1 0.01 -0.09 0.00 0.05 -0.08 -0.01 0.01 0.01 0.01 14 1 -0.01 -0.01 0.07 0.15 -0.04 0.09 -0.20 0.02 -0.06 15 6 -0.03 -0.08 -0.04 -0.01 0.00 -0.01 0.02 -0.03 0.00 16 1 -0.05 0.70 0.08 0.00 0.33 0.03 0.02 0.03 0.01 17 1 0.28 0.09 0.58 0.26 0.10 0.28 -0.18 -0.06 -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 43 44 45 A A A Frequencies -- 1666.9141 3045.7986 3056.8100 Red. masses -- 6.0229 1.0677 1.0621 Frc consts -- 9.8601 5.8359 5.8470 IR Inten -- 0.8108 23.0529 5.1067 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.18 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.20 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.41 -0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.45 0.06 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.07 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.27 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.06 13 1 0.06 0.00 0.00 0.01 0.00 0.04 0.26 0.08 0.84 14 1 -0.10 0.00 -0.02 0.00 -0.02 -0.01 0.03 -0.44 -0.15 15 6 -0.04 0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 16 1 -0.04 -0.04 -0.01 0.44 -0.11 0.84 -0.02 0.01 -0.04 17 1 0.12 0.02 -0.03 -0.06 0.27 -0.06 0.00 -0.02 0.00 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 -- 3124.7249 3132.5309 3180.1335 Red. masses -- 1.1028 1.0987 1.0864 Frc consts -- 6.3441 6.3520 6.4733 IR Inten -- 5.3660 12.0853 8.4517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.07 0.60 0.04 8 1 0.00 0.00 0.00 0.00 0.04 0.00 -0.06 0.55 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.15 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.24 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.13 0.02 0.43 0.01 0.00 0.02 0.00 0.00 0.00 14 1 -0.06 0.85 0.25 0.00 0.05 0.02 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.08 -0.03 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.13 -0.02 0.23 0.00 0.00 0.00 17 1 -0.01 0.05 -0.01 0.16 -0.93 0.16 0.00 0.02 0.00 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 -- 3184.3469 3197.5446 3211.4000 Red. masses -- 1.0891 1.0921 1.0972 Frc consts -- 6.5066 6.5788 6.6672 IR Inten -- 1.3924 23.8408 23.3247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.01 0.04 0.00 0.00 -0.02 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 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 6 -0.02 0.01 0.00 -0.05 0.02 0.00 -0.06 0.03 -0.01 6 6 -0.01 -0.01 0.00 0.04 0.03 0.01 -0.05 -0.04 -0.01 7 1 0.07 -0.63 -0.04 0.05 -0.40 -0.03 -0.03 0.22 0.01 8 1 -0.08 0.69 0.03 0.04 -0.38 -0.01 0.02 -0.23 -0.01 9 1 0.22 -0.10 0.02 0.52 -0.23 0.05 0.62 -0.28 0.06 10 1 0.17 0.13 0.03 -0.48 -0.35 -0.09 0.51 0.38 0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 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 -- 727.567392689.826533207.58451 X 0.99998 0.00025 0.00661 Y -0.00033 0.99993 0.01163 Z -0.00660 -0.01164 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11905 0.03220 0.02700 Rotational constants (GHZ): 2.48051 0.67095 0.56265 Zero-point vibrational energy 383762.1 (Joules/Mol) 91.72135 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.46 189.45 252.11 372.26 435.54 (Kelvin) 498.39 516.15 580.31 663.52 697.49 739.13 867.39 887.15 924.33 973.90 1088.91 1102.44 1121.81 1244.25 1284.62 1296.86 1365.70 1374.06 1425.12 1468.90 1538.46 1620.71 1653.92 1687.76 1721.29 1744.11 1781.13 1795.95 1822.91 1913.66 1955.12 1993.19 2127.95 2166.76 2197.76 2211.03 2358.45 2398.31 4382.22 4398.06 4495.78 4507.01 4575.50 4581.56 4600.55 4620.48 Zero-point correction= 0.146167 (Hartree/Particle) Thermal correction to Energy= 0.155081 Thermal correction to Enthalpy= 0.156025 Thermal correction to Gibbs Free Energy= 0.111746 Sum of electronic and zero-point Energies= -858.103624 Sum of electronic and thermal Energies= -858.094711 Sum of electronic and thermal Enthalpies= -858.093767 Sum of electronic and thermal Free Energies= -858.138046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.315 35.407 93.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.219 Vibrational 95.537 29.445 21.710 Vibration 1 0.597 1.971 4.322 Vibration 2 0.612 1.922 2.921 Vibration 3 0.627 1.873 2.379 Vibration 4 0.668 1.748 1.670 Vibration 5 0.694 1.669 1.402 Vibration 6 0.724 1.583 1.183 Vibration 7 0.734 1.557 1.128 Vibration 8 0.769 1.463 0.950 Vibration 9 0.819 1.336 0.763 Vibration 10 0.841 1.284 0.697 Vibration 11 0.869 1.220 0.625 Vibration 12 0.961 1.026 0.445 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.398776D-51 -51.399271 -118.351195 Total V=0 0.680558D+16 15.832865 36.456519 Vib (Bot) 0.519375D-65 -65.284519 -150.323161 Vib (Bot) 1 0.321190D+01 0.506762 1.166862 Vib (Bot) 2 0.154757D+01 0.189650 0.436685 Vib (Bot) 3 0.114813D+01 0.059991 0.138134 Vib (Bot) 4 0.751172D+00 -0.124261 -0.286121 Vib (Bot) 5 0.627275D+00 -0.202542 -0.466371 Vib (Bot) 6 0.533862D+00 -0.272571 -0.627617 Vib (Bot) 7 0.511355D+00 -0.291278 -0.670691 Vib (Bot) 8 0.440821D+00 -0.355738 -0.819117 Vib (Bot) 9 0.368459D+00 -0.433611 -0.998427 Vib (Bot) 10 0.343579D+00 -0.463973 -1.068338 Vib (Bot) 11 0.316008D+00 -0.500302 -1.151989 Vib (Bot) 12 0.246954D+00 -0.607384 -1.398553 Vib (Bot) 13 0.238025D+00 -0.623378 -1.435381 Vib (V=0) 0.886374D+02 1.947617 4.484553 Vib (V=0) 1 0.375058D+01 0.574099 1.321911 Vib (V=0) 2 0.212634D+01 0.327632 0.754400 Vib (V=0) 3 0.175228D+01 0.243603 0.560917 Vib (V=0) 4 0.140236D+01 0.146860 0.338159 Vib (V=0) 5 0.130217D+01 0.114667 0.264031 Vib (V=0) 6 0.123144D+01 0.090414 0.208187 Vib (V=0) 7 0.121518D+01 0.084641 0.194893 Vib (V=0) 8 0.116658D+01 0.066913 0.154073 Vib (V=0) 9 0.112110D+01 0.049643 0.114308 Vib (V=0) 10 0.110667D+01 0.044018 0.101354 Vib (V=0) 11 0.109149D+01 0.038020 0.087544 Vib (V=0) 12 0.105766D+01 0.024347 0.056060 Vib (V=0) 13 0.105377D+01 0.022744 0.052370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.896880D+06 5.952734 13.706677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008749 -0.000003783 -0.000000745 2 6 -0.000002150 0.000005058 -0.000007024 3 6 -0.000012752 -0.000001028 0.000003938 4 6 0.000013175 0.000002039 -0.000006122 5 6 -0.000001793 -0.000006430 0.000008204 6 6 -0.000005350 0.000002547 -0.000001927 7 1 -0.000000536 0.000000234 -0.000000747 8 1 -0.000001972 0.000000856 0.000000059 9 1 -0.000001038 -0.000000818 0.000001749 10 1 -0.000001945 0.000000609 -0.000001858 11 8 -0.000074222 0.000044378 0.000054962 12 6 0.000015244 0.000007790 -0.000012078 13 1 0.000002694 -0.000001094 0.000005536 14 1 -0.000005201 -0.000003576 0.000003255 15 6 0.000074202 -0.000026886 -0.000066175 16 1 -0.000000292 0.000001378 0.000011318 17 1 -0.000003721 0.000007260 0.000001574 18 8 0.000063364 0.000012600 0.000082863 19 16 -0.000066453 -0.000041136 -0.000076781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082863 RMS 0.000028288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104667 RMS 0.000014121 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 --- 0.00219 0.00781 0.01146 0.01686 0.01718 Eigenvalues --- 0.01865 0.02015 0.02227 0.02528 0.02731 Eigenvalues --- 0.02794 0.03650 0.04803 0.05681 0.07034 Eigenvalues --- 0.07533 0.07924 0.09469 0.09776 0.11009 Eigenvalues --- 0.11148 0.11834 0.12490 0.12732 0.13448 Eigenvalues --- 0.16034 0.16900 0.19053 0.19111 0.19367 Eigenvalues --- 0.20742 0.20857 0.21675 0.26271 0.28592 Eigenvalues --- 0.29993 0.30751 0.33349 0.33586 0.34408 Eigenvalues --- 0.34999 0.35727 0.35940 0.36025 0.36271 Eigenvalues --- 0.39565 0.41969 0.46470 0.47275 0.51027 Eigenvalues --- 0.54381 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024904 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64189 0.00000 0.00000 -0.00001 -0.00001 2.64188 R2 2.63734 0.00000 0.00000 0.00002 0.00002 2.63735 R3 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R4 2.65802 0.00000 0.00000 -0.00001 -0.00001 2.65801 R5 2.83177 0.00000 0.00000 0.00004 0.00004 2.83181 R6 2.63656 -0.00001 0.00000 -0.00002 -0.00002 2.63654 R7 2.84087 0.00001 0.00000 0.00009 0.00009 2.84096 R8 2.63791 0.00001 0.00000 0.00002 0.00002 2.63794 R9 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R10 2.63797 0.00000 0.00000 -0.00001 -0.00001 2.63796 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R12 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R13 2.74774 -0.00008 0.00000 -0.00041 -0.00041 2.74733 R14 3.17296 0.00003 0.00000 0.00017 0.00017 3.17313 R15 2.07378 0.00001 0.00000 0.00002 0.00002 2.07380 R16 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R17 3.56883 -0.00002 0.00000 -0.00018 -0.00018 3.56865 R18 2.07525 0.00001 0.00000 0.00005 0.00005 2.07529 R19 2.06445 0.00001 0.00000 0.00004 0.00004 2.06448 R20 2.81722 0.00010 0.00000 0.00020 0.00020 2.81742 A1 2.10119 0.00000 0.00000 -0.00001 -0.00001 2.10118 A2 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A3 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A4 2.08417 0.00001 0.00000 0.00003 0.00003 2.08420 A5 2.13085 -0.00001 0.00000 -0.00007 -0.00007 2.13079 A6 2.06776 0.00000 0.00000 0.00004 0.00004 2.06779 A7 2.09365 0.00000 0.00000 -0.00002 -0.00002 2.09364 A8 2.03844 0.00000 0.00000 -0.00002 -0.00002 2.03842 A9 2.14815 0.00000 0.00000 0.00003 0.00003 2.14818 A10 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A11 2.08727 0.00000 0.00000 0.00002 0.00002 2.08730 A12 2.09633 0.00000 0.00000 -0.00002 -0.00002 2.09631 A13 2.09213 0.00000 0.00000 0.00002 0.00002 2.09214 A14 2.09359 0.00000 0.00000 0.00000 0.00000 2.09358 A15 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09732 A16 2.09518 0.00000 0.00000 -0.00002 -0.00002 2.09516 A17 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A18 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A19 2.04263 0.00001 0.00000 -0.00006 -0.00006 2.04258 A20 1.96089 0.00000 0.00000 -0.00004 -0.00004 1.96086 A21 1.96752 0.00000 0.00000 -0.00006 -0.00006 1.96746 A22 2.02409 -0.00001 0.00000 0.00004 0.00004 2.02413 A23 1.88789 0.00000 0.00000 -0.00003 -0.00003 1.88786 A24 1.75449 0.00000 0.00000 -0.00001 -0.00001 1.75448 A25 1.85246 0.00001 0.00000 0.00010 0.00010 1.85256 A26 1.89182 0.00000 0.00000 0.00004 0.00004 1.89186 A27 1.97250 0.00000 0.00000 -0.00009 -0.00009 1.97241 A28 1.96069 0.00000 0.00000 -0.00009 -0.00009 1.96060 A29 1.90003 0.00001 0.00000 0.00014 0.00014 1.90016 A30 1.84396 0.00000 0.00000 0.00010 0.00010 1.84406 A31 1.88973 0.00000 0.00000 -0.00008 -0.00008 1.88965 A32 1.70046 0.00000 0.00000 0.00000 0.00000 1.70045 A33 1.93740 0.00000 0.00000 -0.00006 -0.00006 1.93734 A34 1.79621 -0.00001 0.00000 -0.00008 -0.00008 1.79613 D1 -0.03037 0.00000 0.00000 -0.00006 -0.00006 -0.03043 D2 3.08026 0.00000 0.00000 -0.00025 -0.00025 3.08001 D3 3.12664 0.00000 0.00000 -0.00001 -0.00001 3.12663 D4 -0.04591 0.00000 0.00000 -0.00020 -0.00020 -0.04611 D5 0.01579 0.00000 0.00000 0.00001 0.00001 0.01580 D6 -3.13023 0.00000 0.00000 0.00002 0.00002 -3.13021 D7 -3.14129 0.00000 0.00000 -0.00004 -0.00004 -3.14133 D8 -0.00412 0.00000 0.00000 -0.00003 -0.00003 -0.00415 D9 0.01742 0.00000 0.00000 0.00001 0.00001 0.01743 D10 -3.04428 0.00000 0.00000 0.00000 0.00000 -3.04428 D11 -3.09433 0.00000 0.00000 0.00019 0.00019 -3.09414 D12 0.12716 0.00000 0.00000 0.00018 0.00018 0.12734 D13 -1.86802 0.00000 0.00000 0.00034 0.00034 -1.86767 D14 0.27058 0.00000 0.00000 0.00023 0.00023 0.27080 D15 2.41096 0.00001 0.00000 0.00035 0.00035 2.41131 D16 1.24289 0.00000 0.00000 0.00016 0.00016 1.24305 D17 -2.90170 0.00000 0.00000 0.00004 0.00004 -2.90166 D18 -0.76132 0.00000 0.00000 0.00017 0.00017 -0.76116 D19 0.01011 0.00000 0.00000 0.00009 0.00009 0.01021 D20 -3.12347 0.00000 0.00000 0.00001 0.00001 -3.12346 D21 3.06658 0.00000 0.00000 0.00010 0.00010 3.06668 D22 -0.06700 0.00000 0.00000 0.00002 0.00002 -0.06698 D23 0.88939 0.00000 0.00000 -0.00018 -0.00018 0.88922 D24 -1.21827 0.00000 0.00000 -0.00032 -0.00032 -1.21859 D25 2.92026 0.00000 0.00000 -0.00008 -0.00008 2.92018 D26 -2.16958 0.00000 0.00000 -0.00018 -0.00018 -2.16977 D27 2.00594 0.00000 0.00000 -0.00033 -0.00033 2.00561 D28 -0.13872 0.00000 0.00000 -0.00009 -0.00009 -0.13881 D29 -0.02487 0.00000 0.00000 -0.00015 -0.00015 -0.02502 D30 3.13411 0.00000 0.00000 -0.00009 -0.00009 3.13402 D31 3.10867 0.00000 0.00000 -0.00006 -0.00006 3.10861 D32 -0.01553 0.00000 0.00000 -0.00001 -0.00001 -0.01554 D33 0.01195 0.00000 0.00000 0.00010 0.00010 0.01205 D34 -3.12520 0.00000 0.00000 0.00008 0.00008 -3.12511 D35 3.13611 0.00000 0.00000 0.00004 0.00004 3.13616 D36 -0.00104 0.00000 0.00000 0.00003 0.00003 -0.00101 D37 -1.29367 0.00000 0.00000 -0.00013 -0.00013 -1.29381 D38 0.85832 0.00000 0.00000 -0.00013 -0.00013 0.85820 D39 2.88454 0.00000 0.00000 -0.00011 -0.00011 2.88443 D40 0.60112 0.00000 0.00000 0.00036 0.00036 0.60148 D41 -1.26548 0.00002 0.00000 0.00046 0.00046 -1.26502 D42 0.37327 0.00001 0.00000 -0.00035 -0.00035 0.37291 D43 2.35641 0.00000 0.00000 -0.00044 -0.00044 2.35597 D44 -1.74524 0.00001 0.00000 -0.00032 -0.00032 -1.74557 D45 0.23790 0.00000 0.00000 -0.00041 -0.00041 0.23749 D46 2.57312 0.00000 0.00000 -0.00032 -0.00032 2.57280 D47 -1.72692 0.00000 0.00000 -0.00041 -0.00041 -1.72733 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-4.141511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4066 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5033 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(11,15) 1.454 -DE/DX = -0.0001 ! ! R14 R(11,19) 1.6791 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(12,19) 1.8885 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4908 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.3893 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5963 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4142 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.089 -DE/DX = 0.0 ! ! A6 A(3,2,12) 118.4738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9575 -DE/DX = 0.0 ! ! A8 A(2,3,15) 116.7938 -DE/DX = 0.0 ! ! A9 A(4,3,15) 123.0799 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2953 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.592 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.111 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8701 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9537 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1687 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0447 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.8162 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1386 -DE/DX = 0.0 ! ! A19 A(15,11,19) 117.0343 -DE/DX = 0.0 ! ! A20 A(2,12,13) 112.351 -DE/DX = 0.0 ! ! A21 A(2,12,14) 112.7304 -DE/DX = 0.0 ! ! A22 A(2,12,19) 115.9719 -DE/DX = 0.0 ! ! A23 A(13,12,14) 108.1681 -DE/DX = 0.0 ! ! A24 A(13,12,19) 100.5247 -DE/DX = 0.0 ! ! A25 A(14,12,19) 106.1379 -DE/DX = 0.0 ! ! A26 A(3,15,11) 108.393 -DE/DX = 0.0 ! ! A27 A(3,15,16) 113.0157 -DE/DX = 0.0 ! ! A28 A(3,15,17) 112.3391 -DE/DX = 0.0 ! ! A29 A(11,15,16) 108.8635 -DE/DX = 0.0 ! ! A30 A(11,15,17) 105.651 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.2738 -DE/DX = 0.0 ! ! A32 A(11,19,12) 97.429 -DE/DX = 0.0 ! ! A33 A(11,19,18) 111.0048 -DE/DX = 0.0 ! ! A34 A(12,19,18) 102.9152 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7401 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 176.4858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1434 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -2.6307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9046 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.3491 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9826 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2362 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9981 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.4243 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -177.2921 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 7.2856 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -107.0294 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 15.5029 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 138.1376 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 71.2125 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -166.2552 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -43.6205 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.5795 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.9616 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 175.7022 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -3.8389 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 50.9584 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -69.8016 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 167.3185 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -124.308 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 114.932 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -7.9479 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.4251 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.5715 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 178.1136 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.8898 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6848 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.0607 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.686 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0595 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -74.1221 -DE/DX = 0.0 ! ! D38 D(19,11,15,16) 49.1783 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) 165.2717 -DE/DX = 0.0 ! ! D40 D(15,11,19,12) 34.4414 -DE/DX = 0.0 ! ! D41 D(15,11,19,18) -72.5069 -DE/DX = 0.0 ! ! D42 D(2,12,19,11) 21.3865 -DE/DX = 0.0 ! ! D43 D(2,12,19,18) 135.0124 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -99.9952 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 13.6307 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) 147.4289 -DE/DX = 0.0 ! ! 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 24 minutes 45.6 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 20:35:14 2017.