Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # 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 -5.51084 2.27554 0. C -6.75003 1.69212 -0.25587 C -7.90991 2.48318 -0.37285 C -7.80642 3.87679 -0.22898 C -6.55139 4.45549 0.03112 C -5.40963 3.66439 0.14348 H -9.23924 0.80267 -0.17581 H -4.62267 1.65225 0.09021 H -6.82262 0.61109 -0.36386 C -9.19659 1.79281 -0.67164 C -8.98171 4.81455 -0.29999 H -6.46944 5.53589 0.14859 H -4.44377 4.1238 0.3444 H -8.79994 5.65208 -1.00714 O -10.17655 4.23385 -0.82135 O -10.69424 2.81776 1.27406 S -10.67082 2.74976 -0.1882 H -9.21357 5.22578 0.70677 H -9.2703 1.59662 -1.76127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,11) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3936 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,17) 1.8229 estimate D2E/DX2 ! ! R15 R(10,19) 1.1096 estimate D2E/DX2 ! ! R16 R(11,14) 1.1111 estimate D2E/DX2 ! ! R17 R(11,15) 1.4271 estimate D2E/DX2 ! ! R18 R(11,18) 1.1119 estimate D2E/DX2 ! ! R19 R(15,17) 1.6875 estimate D2E/DX2 ! ! R20 R(16,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9025 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0659 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0316 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8194 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5523 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.628 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2009 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8583 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9308 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5317 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7568 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6909 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8296 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6688 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5014 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7156 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1255 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1587 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9407 estimate D2E/DX2 ! ! A20 A(3,10,17) 113.6934 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.6399 estimate D2E/DX2 ! ! A22 A(7,10,17) 108.6185 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.1912 estimate D2E/DX2 ! ! A24 A(17,10,19) 107.429 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.8321 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.6733 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.5176 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.1911 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3648 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.8594 estimate D2E/DX2 ! ! A31 A(11,15,17) 117.7757 estimate D2E/DX2 ! ! A32 A(10,17,15) 97.1979 estimate D2E/DX2 ! ! A33 A(10,17,16) 107.59 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7907 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0141 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8409 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8659 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.039 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0908 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9368 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7892 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0568 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0333 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.916 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.86 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.2573 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.128 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.4193 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.9512 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.7576 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2664 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 158.0347 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -81.7066 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -145.8956 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -23.1273 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 97.1314 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2076 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6639 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.6175 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.2539 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -129.219 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -13.4729 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 108.6862 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 52.445 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 168.1911 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -69.6498 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1885 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9654 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.6831 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1629 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 45.6251 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -67.8314 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 169.6599 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 56.2034 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -75.8733 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 170.6702 estimate D2E/DX2 ! ! D43 D(4,11,15,17) 48.6254 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 169.8196 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -74.9652 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -61.0427 estimate D2E/DX2 ! ! D47 D(11,15,17,16) 50.6216 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 -5.510836 2.275542 0.000000 2 6 0 -6.750034 1.692116 -0.255871 3 6 0 -7.909909 2.483185 -0.372848 4 6 0 -7.806421 3.876795 -0.228980 5 6 0 -6.551395 4.455493 0.031115 6 6 0 -5.409634 3.664395 0.143480 7 1 0 -9.239243 0.802669 -0.175811 8 1 0 -4.622668 1.652250 0.090212 9 1 0 -6.822620 0.611087 -0.363864 10 6 0 -9.196586 1.792807 -0.671636 11 6 0 -8.981715 4.814553 -0.299985 12 1 0 -6.469439 5.535889 0.148587 13 1 0 -4.443769 4.123800 0.344395 14 1 0 -8.799945 5.652082 -1.007142 15 8 0 -10.176547 4.233846 -0.821354 16 8 0 -10.694238 2.817759 1.274063 17 16 0 -10.670824 2.749762 -0.188199 18 1 0 -9.213567 5.225776 0.706769 19 1 0 -9.270300 1.596623 -1.761265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436736 1.408824 0.000000 4 C 2.808230 2.426829 1.404833 0.000000 5 C 2.415764 2.785331 2.428733 1.406283 0.000000 6 C 1.399908 2.417858 2.813046 2.434836 1.393585 7 H 4.012640 2.644558 2.151764 3.392058 4.539875 8 H 1.088795 2.155701 3.422109 3.897020 3.403183 9 H 2.150252 1.088832 2.164955 3.413342 3.874149 10 C 3.777417 2.483670 1.490448 2.543916 3.818480 11 C 4.310866 3.838223 2.566974 1.505240 2.478912 12 H 3.401597 3.875166 3.415531 2.163948 1.089850 13 H 2.161781 3.404741 3.901305 3.420117 2.156444 14 H 4.820124 4.521933 3.352074 2.178135 2.750596 15 O 5.126250 4.303621 2.898900 2.468986 3.730624 16 O 5.365155 4.377729 3.252191 3.423475 4.624958 17 S 5.185150 4.061501 2.779894 3.078420 4.464002 18 H 4.786817 4.413890 3.222872 2.162276 2.852543 19 H 4.206727 2.937188 2.136436 3.112880 4.333383 6 7 8 9 10 6 C 0.000000 7 H 4.791381 0.000000 8 H 2.161222 4.701630 0.000000 9 H 3.402443 2.431488 2.475883 0.000000 10 C 4.302123 1.108168 4.639062 2.669626 0.000000 11 C 3.778794 4.022058 5.399417 4.725981 3.052088 12 H 2.150745 5.493671 4.300770 4.963972 4.703271 13 H 1.088262 5.856372 2.491019 4.301130 5.390280 14 H 4.095002 4.939727 5.886636 5.453004 3.894084 15 O 4.896799 3.615002 6.192024 4.958075 2.634656 16 O 5.470105 2.877452 6.294750 4.747803 2.660683 17 S 5.350391 2.416764 6.153230 4.406071 1.822869 18 H 4.150315 4.510375 5.850349 5.306434 3.699401 19 H 4.775822 1.773412 5.003153 2.985825 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635226 2.477029 0.000000 14 H 1.111110 2.603933 4.810256 0.000000 15 O 1.427119 4.047067 5.851139 1.985181 0.000000 16 O 3.065542 5.148189 6.452781 4.101906 2.581488 17 S 2.670009 5.052481 6.399051 3.548847 1.687513 18 H 1.111941 2.817441 4.908833 1.813921 2.060683 19 H 3.545940 5.197131 5.840876 4.151708 2.942730 16 17 18 19 16 O 0.000000 17 S 1.464029 0.000000 18 H 2.883185 3.009188 0.000000 19 H 3.568191 2.401194 4.389210 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 2.958257 -0.860123 0.128818 2 6 0 1.719059 -1.443549 -0.127053 3 6 0 0.559184 -0.652480 -0.244030 4 6 0 0.662672 0.741130 -0.100162 5 6 0 1.917698 1.319828 0.159933 6 6 0 3.059459 0.528730 0.272298 7 1 0 -0.770150 -2.332996 -0.046993 8 1 0 3.846425 -1.483415 0.219030 9 1 0 1.646473 -2.524578 -0.235046 10 6 0 -0.727493 -1.342858 -0.542818 11 6 0 -0.512622 1.678888 -0.171167 12 1 0 1.999654 2.400224 0.277405 13 1 0 4.025324 0.988135 0.473213 14 1 0 -0.330852 2.516417 -0.878324 15 8 0 -1.707454 1.098181 -0.692536 16 8 0 -2.225145 -0.317906 1.402881 17 16 0 -2.201731 -0.385903 -0.059381 18 1 0 -0.744474 2.090111 0.835587 19 1 0 -0.801207 -1.539042 -1.632447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488896 0.7369285 0.6156288 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 706.3616740427 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=151355679. 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) = -858.244756245 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0066 ********************************************************************** 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 -- -89.02320 -19.18071 -19.12710 -10.25445 -10.22473 Alpha occ. eigenvalues -- -10.21610 -10.21078 -10.20165 -10.20118 -10.19999 Alpha occ. eigenvalues -- -10.19939 -8.06535 -6.03101 -6.02819 -6.02205 Alpha occ. eigenvalues -- -1.07835 -1.00982 -0.87070 -0.80328 -0.77938 Alpha occ. eigenvalues -- -0.74153 -0.68088 -0.64590 -0.61535 -0.55708 Alpha occ. eigenvalues -- -0.52976 -0.50432 -0.48599 -0.47371 -0.46647 Alpha occ. eigenvalues -- -0.44721 -0.43372 -0.42732 -0.42109 -0.39363 Alpha occ. eigenvalues -- -0.38099 -0.36214 -0.35651 -0.34753 -0.30303 Alpha occ. eigenvalues -- -0.29448 -0.25664 -0.24973 -0.24241 Alpha virt. eigenvalues -- -0.01665 -0.01377 0.00915 0.05857 0.08677 Alpha virt. eigenvalues -- 0.09295 0.10476 0.11357 0.11503 0.14351 Alpha virt. eigenvalues -- 0.14522 0.15720 0.17270 0.19457 0.20444 Alpha virt. eigenvalues -- 0.24043 0.24926 0.29310 0.30772 0.30871 Alpha virt. eigenvalues -- 0.32079 0.35641 0.37673 0.42372 0.43256 Alpha virt. eigenvalues -- 0.47374 0.48777 0.50872 0.51425 0.52476 Alpha virt. eigenvalues -- 0.54550 0.55682 0.57042 0.59260 0.59779 Alpha virt. eigenvalues -- 0.60332 0.60548 0.61789 0.64022 0.65203 Alpha virt. eigenvalues -- 0.67641 0.69577 0.70878 0.71672 0.75794 Alpha virt. eigenvalues -- 0.78079 0.80596 0.81221 0.82502 0.83049 Alpha virt. eigenvalues -- 0.83430 0.84176 0.87019 0.87546 0.89253 Alpha virt. eigenvalues -- 0.90236 0.91654 0.93484 0.94378 0.95766 Alpha virt. eigenvalues -- 0.98307 1.03766 1.04892 1.06226 1.08242 Alpha virt. eigenvalues -- 1.09306 1.12652 1.14758 1.17096 1.17592 Alpha virt. eigenvalues -- 1.18675 1.21889 1.24322 1.25285 1.33205 Alpha virt. eigenvalues -- 1.38223 1.42687 1.43349 1.44095 1.47256 Alpha virt. eigenvalues -- 1.48400 1.49566 1.54688 1.61819 1.67882 Alpha virt. eigenvalues -- 1.70030 1.74601 1.76794 1.77600 1.80496 Alpha virt. eigenvalues -- 1.84706 1.85421 1.87204 1.88667 1.91012 Alpha virt. eigenvalues -- 1.91840 1.92042 1.94183 1.98845 2.02755 Alpha virt. eigenvalues -- 2.06259 2.07820 2.07873 2.13361 2.16082 Alpha virt. eigenvalues -- 2.16255 2.17661 2.21330 2.22143 2.24336 Alpha virt. eigenvalues -- 2.26562 2.27270 2.31312 2.33009 2.35466 Alpha virt. eigenvalues -- 2.40456 2.46262 2.54309 2.60352 2.63050 Alpha virt. eigenvalues -- 2.64616 2.72034 2.72677 2.77147 2.80051 Alpha virt. eigenvalues -- 2.81173 2.88814 2.93871 3.10950 3.39327 Alpha virt. eigenvalues -- 3.77961 3.95108 4.02817 4.08036 4.11002 Alpha virt. eigenvalues -- 4.13427 4.24043 4.26930 4.38508 4.41108 Alpha virt. eigenvalues -- 4.71914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854999 0.535053 -0.021665 -0.042880 -0.025603 0.540194 2 C 0.535053 4.976548 0.516207 -0.011918 -0.060988 -0.026323 3 C -0.021665 0.516207 4.762578 0.555095 -0.017506 -0.039960 4 C -0.042880 -0.011918 0.555095 4.850319 0.457769 -0.013226 5 C -0.025603 -0.060988 -0.017506 0.457769 5.024858 0.525217 6 C 0.540194 -0.026323 -0.039960 -0.013226 0.525217 4.858615 7 H 0.000166 -0.005293 -0.031059 0.003338 -0.000032 -0.000002 8 H 0.356405 -0.039418 0.003840 0.001042 0.004318 -0.041288 9 H -0.041522 0.355421 -0.045795 0.004788 0.000727 0.004471 10 C 0.007432 -0.074678 0.249611 -0.045748 0.013330 -0.000318 11 C 0.000029 0.008753 -0.034874 0.307901 -0.067769 0.005164 12 H 0.004620 0.000682 0.004156 -0.052308 0.360959 -0.041863 13 H -0.041298 0.004416 0.000953 0.003580 -0.039348 0.357616 14 H 0.000016 -0.000082 0.001327 -0.037045 -0.002472 -0.000026 15 O 0.000006 0.000048 -0.024544 -0.007390 0.003176 -0.000078 16 O -0.000003 0.000023 0.005485 -0.006342 -0.000253 0.000004 17 S -0.000271 0.002862 0.007301 -0.022226 -0.001002 0.000048 18 H 0.000055 -0.000231 -0.002690 -0.038375 -0.000291 -0.000235 19 H -0.000172 -0.004648 -0.026014 -0.002307 -0.000240 0.000057 7 8 9 10 11 12 1 C 0.000166 0.356405 -0.041522 0.007432 0.000029 0.004620 2 C -0.005293 -0.039418 0.355421 -0.074678 0.008753 0.000682 3 C -0.031059 0.003840 -0.045795 0.249611 -0.034874 0.004156 4 C 0.003338 0.001042 0.004788 -0.045748 0.307901 -0.052308 5 C -0.000032 0.004318 0.000727 0.013330 -0.067769 0.360959 6 C -0.000002 -0.041288 0.004471 -0.000318 0.005164 -0.041863 7 H 0.529122 -0.000011 0.005027 0.349258 -0.000077 0.000003 8 H -0.000011 0.591363 -0.005294 -0.000234 0.000008 -0.000189 9 H 0.005027 -0.005294 0.600286 -0.008903 -0.000151 0.000019 10 C 0.349258 -0.000234 -0.008903 5.843638 -0.044826 -0.000145 11 C -0.000077 0.000008 -0.000151 -0.044826 5.017074 -0.005872 12 H 0.000003 -0.000189 0.000019 -0.000145 -0.005872 0.598972 13 H 0.000000 -0.005181 -0.000187 0.000010 -0.000158 -0.005258 14 H 0.000000 0.000000 0.000003 -0.000182 0.372842 0.002994 15 O 0.001974 0.000000 0.000001 0.016081 0.164519 0.000077 16 O 0.000043 0.000000 -0.000004 -0.053509 0.009254 -0.000003 17 S -0.020818 0.000002 0.000211 0.019397 0.020323 0.000005 18 H 0.000083 0.000000 0.000002 0.000725 0.358236 0.001533 19 H -0.028990 0.000000 0.000672 0.315761 0.000803 0.000002 13 14 15 16 17 18 1 C -0.041298 0.000016 0.000006 -0.000003 -0.000271 0.000055 2 C 0.004416 -0.000082 0.000048 0.000023 0.002862 -0.000231 3 C 0.000953 0.001327 -0.024544 0.005485 0.007301 -0.002690 4 C 0.003580 -0.037045 -0.007390 -0.006342 -0.022226 -0.038375 5 C -0.039348 -0.002472 0.003176 -0.000253 -0.001002 -0.000291 6 C 0.357616 -0.000026 -0.000078 0.000004 0.000048 -0.000235 7 H 0.000000 0.000000 0.001974 0.000043 -0.020818 0.000083 8 H -0.005181 0.000000 0.000000 0.000000 0.000002 0.000000 9 H -0.000187 0.000003 0.000001 -0.000004 0.000211 0.000002 10 C 0.000010 -0.000182 0.016081 -0.053509 0.019397 0.000725 11 C -0.000158 0.372842 0.164519 0.009254 0.020323 0.358236 12 H -0.005258 0.002994 0.000077 -0.000003 0.000005 0.001533 13 H 0.589297 -0.000002 0.000000 0.000000 0.000000 0.000002 14 H -0.000002 0.558472 -0.035242 -0.000010 0.004326 -0.039144 15 O 0.000000 -0.035242 8.503810 -0.039139 0.014769 -0.037825 16 O 0.000000 -0.000010 -0.039139 8.298115 0.352842 0.006109 17 S 0.000000 0.004326 0.014769 0.352842 14.704733 -0.006394 18 H 0.000002 -0.039144 -0.037825 0.006109 -0.006394 0.577950 19 H 0.000000 0.000118 -0.000061 0.001849 -0.001839 -0.000067 19 1 C -0.000172 2 C -0.004648 3 C -0.026014 4 C -0.002307 5 C -0.000240 6 C 0.000057 7 H -0.028990 8 H 0.000000 9 H 0.000672 10 C 0.315761 11 C 0.000803 12 H 0.000002 13 H 0.000000 14 H 0.000118 15 O -0.000061 16 O 0.001849 17 S -0.001839 18 H -0.000067 19 H 0.550826 Mulliken charges: 1 1 C -0.125562 2 C -0.176434 3 C 0.137555 4 C 0.095932 5 C -0.174849 6 C -0.128067 7 H 0.197269 8 H 0.134637 9 H 0.130228 10 C -0.586703 11 C -0.111181 12 H 0.131616 13 H 0.135556 14 H 0.174109 15 O -0.560181 16 O -0.574462 17 S 0.925732 18 H 0.180556 19 H 0.194248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009075 2 C -0.046206 3 C 0.137555 4 C 0.095932 5 C -0.043233 6 C 0.007489 10 C -0.195186 11 C 0.243485 15 O -0.560181 16 O -0.574462 17 S 0.925732 Electronic spatial extent (au): = 1849.2359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8536 Y= -0.5885 Z= -1.8669 Tot= 3.4605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5466 YY= -60.8991 ZZ= -75.8104 XY= 2.0521 XZ= 4.7905 YZ= 2.7446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1279 YY= 8.5196 ZZ= -6.3917 XY= 2.0521 XZ= 4.7905 YZ= 2.7446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3755 YYY= 1.5927 ZZZ= -5.4484 XYY= -1.8276 XXY= -3.5170 XXZ= -2.2261 XZZ= -3.4068 YZZ= 1.5220 YYZ= 0.4871 XYZ= -3.2719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1577.0938 YYYY= -533.4559 ZZZZ= -193.5698 XXXY= -0.9403 XXXZ= 30.7134 YYYX= 2.7391 YYYZ= -4.1667 ZZZX= 5.3717 ZZZY= 0.9371 XXYY= -353.6870 XXZZ= -345.0211 YYZZ= -128.6142 XXYZ= 9.4988 YYXZ= -2.5802 ZZXY= -0.2756 N-N= 7.063616740427D+02 E-N=-3.429448786804D+03 KE= 8.526259972329D+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 0.000381525 0.000003748 -0.000529479 2 6 0.001638088 0.006477013 0.001543091 3 6 0.015150332 0.002061112 0.005140426 4 6 0.009459850 0.002158096 -0.000101395 5 6 0.001470932 -0.005460630 0.000037742 6 6 -0.001015291 -0.000180287 0.000170263 7 1 -0.003780090 0.008807667 -0.001001286 8 1 -0.001381162 0.000640115 -0.000202013 9 1 -0.001050981 0.001029931 0.000199492 10 6 0.003408583 -0.009947081 -0.011826113 11 6 -0.005896671 0.009379196 0.003259046 12 1 -0.001063495 -0.001228853 -0.000399638 13 1 -0.001164085 -0.000321101 -0.000297012 14 1 0.002212003 -0.005791065 0.009851667 15 8 -0.004198816 -0.011044426 -0.008490001 16 8 0.003300025 0.000081589 0.030610252 17 16 -0.017303031 0.001478882 -0.026293143 18 1 0.004542734 -0.000922745 -0.007679830 19 1 -0.004710447 0.002778839 0.006007930 ------------------------------------------------------------------- Cartesian Forces: Max 0.030610252 RMS 0.007671868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030522990 RMS 0.004702964 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 --- 0.00754 0.01177 0.01419 0.01630 0.01972 Eigenvalues --- 0.02057 0.02068 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.04224 0.05518 0.06547 0.07136 Eigenvalues --- 0.07737 0.10138 0.10927 0.12027 0.12286 Eigenvalues --- 0.14883 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19882 0.21462 0.22000 0.22659 0.23918 Eigenvalues --- 0.24354 0.24707 0.31212 0.32395 0.32483 Eigenvalues --- 0.32614 0.32642 0.32795 0.34830 0.34948 Eigenvalues --- 0.34952 0.35014 0.35829 0.39858 0.40819 Eigenvalues --- 0.41182 0.44253 0.45131 0.45821 0.46516 Eigenvalues --- 0.89938 RFO step: Lambda=-7.65139235D-03 EMin= 7.54207435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03244473 RMS(Int)= 0.00106326 Iteration 2 RMS(Cart)= 0.00103600 RMS(Int)= 0.00039775 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00039775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00249 0.00000 -0.00471 -0.00470 2.62838 R2 2.64544 -0.00315 0.00000 -0.00578 -0.00574 2.63970 R3 2.05752 -0.00151 0.00000 -0.00423 -0.00423 2.05330 R4 2.66229 -0.00346 0.00000 -0.00816 -0.00818 2.65411 R5 2.05759 -0.00097 0.00000 -0.00272 -0.00272 2.05487 R6 2.65475 -0.00545 0.00000 -0.01243 -0.01238 2.64237 R7 2.81654 0.01442 0.00000 0.04365 0.04367 2.86021 R8 2.65749 -0.00292 0.00000 -0.00698 -0.00699 2.65050 R9 2.84449 0.00393 0.00000 0.01137 0.01145 2.85594 R10 2.63349 -0.00291 0.00000 -0.00567 -0.00565 2.62785 R11 2.05952 -0.00134 0.00000 -0.00377 -0.00377 2.05575 R12 2.05652 -0.00122 0.00000 -0.00342 -0.00342 2.05310 R13 2.09413 -0.00817 0.00000 -0.02435 -0.02435 2.06978 R14 3.44472 0.00631 0.00000 0.02642 0.02627 3.47099 R15 2.09684 -0.00608 0.00000 -0.01819 -0.01819 2.07865 R16 2.09969 -0.01027 0.00000 -0.03090 -0.03090 2.06880 R17 2.69686 0.01185 0.00000 0.02709 0.02702 2.72389 R18 2.10126 -0.00824 0.00000 -0.02485 -0.02485 2.07641 R19 3.18894 -0.00180 0.00000 -0.00589 -0.00584 3.18310 R20 2.76661 0.03052 0.00000 0.03365 0.03365 2.80027 A1 2.09269 -0.00147 0.00000 -0.00510 -0.00510 2.08760 A2 2.09554 0.00045 0.00000 0.00083 0.00082 2.09636 A3 2.09495 0.00102 0.00000 0.00426 0.00425 2.09920 A4 2.10870 0.00234 0.00000 0.00860 0.00855 2.11725 A5 2.08658 -0.00005 0.00000 0.00238 0.00241 2.08899 A6 2.08790 -0.00229 0.00000 -0.01098 -0.01096 2.07695 A7 2.08045 -0.00113 0.00000 -0.00489 -0.00486 2.07559 A8 2.05702 0.00439 0.00000 0.02304 0.02325 2.08026 A9 2.14555 -0.00325 0.00000 -0.01811 -0.01836 2.12719 A10 2.08622 -0.00029 0.00000 -0.00024 -0.00024 2.08599 A11 2.15996 -0.00410 0.00000 -0.02460 -0.02477 2.13519 A12 2.03664 0.00440 0.00000 0.02478 0.02494 2.06158 A13 2.10887 0.00174 0.00000 0.00563 0.00559 2.11446 A14 2.08862 -0.00189 0.00000 -0.00892 -0.00890 2.07971 A15 2.08569 0.00015 0.00000 0.00329 0.00331 2.08901 A16 2.08943 -0.00118 0.00000 -0.00401 -0.00399 2.08544 A17 2.09659 0.00081 0.00000 0.00328 0.00327 2.09985 A18 2.09717 0.00038 0.00000 0.00073 0.00072 2.09789 A19 1.93628 -0.00065 0.00000 0.00183 0.00204 1.93833 A20 1.98432 0.00777 0.00000 0.02376 0.02322 2.00754 A21 1.91358 0.00251 0.00000 0.04141 0.04146 1.95504 A22 1.89575 -0.00682 0.00000 -0.05352 -0.05362 1.84213 A23 1.85339 0.00212 0.00000 0.01534 0.01399 1.86738 A24 1.87499 -0.00546 0.00000 -0.03057 -0.03112 1.84387 A25 1.95184 -0.00527 0.00000 -0.02896 -0.02950 1.92234 A26 2.00143 0.00454 0.00000 0.01205 0.01153 2.01296 A27 1.92890 -0.00094 0.00000 -0.00927 -0.00937 1.91952 A28 1.78357 0.00290 0.00000 0.03467 0.03509 1.81866 A29 1.90878 -0.00134 0.00000 -0.02825 -0.02915 1.87963 A30 1.88250 0.00030 0.00000 0.02192 0.02188 1.90438 A31 2.05557 0.00195 0.00000 -0.00752 -0.00817 2.04741 A32 1.69642 -0.00812 0.00000 -0.05913 -0.05997 1.63646 A33 1.87780 -0.00417 0.00000 -0.03142 -0.03232 1.84548 A34 1.91621 0.00296 0.00000 0.00109 -0.00080 1.91541 D1 -0.00025 0.00018 0.00000 0.00859 0.00858 0.00834 D2 -3.13882 0.00016 0.00000 0.00771 0.00767 -3.13115 D3 3.13925 0.00007 0.00000 0.00309 0.00312 -3.14082 D4 0.00068 0.00005 0.00000 0.00220 0.00220 0.00288 D5 0.00158 -0.00014 0.00000 -0.00500 -0.00496 -0.00338 D6 3.14049 -0.00002 0.00000 -0.00243 -0.00238 3.13811 D7 -3.13791 -0.00003 0.00000 0.00051 0.00052 -3.13740 D8 0.00099 0.00009 0.00000 0.00308 0.00309 0.00409 D9 0.00058 -0.00010 0.00000 -0.00542 -0.00544 -0.00486 D10 3.12267 -0.00024 0.00000 -0.00361 -0.00368 3.11899 D11 3.13915 -0.00007 0.00000 -0.00451 -0.00451 3.13464 D12 -0.02194 -0.00021 0.00000 -0.00270 -0.00275 -0.02469 D13 -0.00223 -0.00001 0.00000 -0.00127 -0.00123 -0.00346 D14 -3.11400 -0.00036 0.00000 0.00101 0.00090 -3.11311 D15 -3.12329 0.00004 0.00000 -0.00367 -0.00353 -3.12682 D16 0.04813 -0.00031 0.00000 -0.00139 -0.00140 0.04673 D17 0.61551 0.00194 0.00000 0.01185 0.01205 0.62756 D18 2.75823 -0.00182 0.00000 -0.03975 -0.04010 2.71813 D19 -1.42605 -0.00181 0.00000 -0.03334 -0.03327 -1.45931 D20 -2.54636 0.00183 0.00000 0.01391 0.01404 -2.53232 D21 -0.40365 -0.00193 0.00000 -0.03769 -0.03811 -0.44175 D22 1.69526 -0.00192 0.00000 -0.03128 -0.03127 1.66399 D23 0.00362 0.00006 0.00000 0.00484 0.00479 0.00841 D24 -3.13573 -0.00008 0.00000 0.00001 0.00000 -3.13572 D25 3.11746 0.00024 0.00000 0.00192 0.00193 3.11940 D26 -0.02189 0.00010 0.00000 -0.00291 -0.00285 -0.02474 D27 -2.25530 -0.00263 0.00000 -0.03578 -0.03509 -2.29039 D28 -0.23515 0.00042 0.00000 -0.00351 -0.00334 -0.23848 D29 1.89693 0.00340 0.00000 0.02704 0.02688 1.92381 D30 0.91534 -0.00290 0.00000 -0.03319 -0.03261 0.88273 D31 2.93549 0.00015 0.00000 -0.00093 -0.00086 2.93463 D32 -1.21562 0.00313 0.00000 0.02963 0.02936 -1.18626 D33 -0.00329 0.00002 0.00000 -0.00171 -0.00167 -0.00496 D34 3.14099 -0.00010 0.00000 -0.00428 -0.00425 3.13674 D35 3.13606 0.00016 0.00000 0.00310 0.00312 3.13919 D36 -0.00284 0.00004 0.00000 0.00052 0.00054 -0.00230 D37 0.79631 0.00163 0.00000 0.05762 0.05797 0.85428 D38 -1.18388 0.00282 0.00000 0.08875 0.08805 -1.09583 D39 2.96112 0.00108 0.00000 0.03618 0.03612 2.99724 D40 0.98093 0.00227 0.00000 0.06731 0.06620 1.04713 D41 -1.32424 -0.00264 0.00000 0.01174 0.01291 -1.31133 D42 2.97876 -0.00145 0.00000 0.04288 0.04300 3.02175 D43 0.84867 0.00401 0.00000 0.06100 0.06154 0.91021 D44 2.96391 0.00192 0.00000 0.05517 0.05555 3.01946 D45 -1.30839 0.00186 0.00000 0.04793 0.04837 -1.26002 D46 -1.06540 0.00157 0.00000 -0.05629 -0.05544 -1.12084 D47 0.88351 -0.00574 0.00000 -0.11637 -0.11582 0.76769 Item Value Threshold Converged? Maximum Force 0.030523 0.000450 NO RMS Force 0.004703 0.000300 NO Maximum Displacement 0.138673 0.001800 NO RMS Displacement 0.032497 0.001200 NO Predicted change in Energy=-4.096730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.496809 2.282003 0.007406 2 6 0 -6.734775 1.703994 -0.253160 3 6 0 -7.893825 2.487095 -0.379472 4 6 0 -7.792204 3.873971 -0.233039 5 6 0 -6.542927 4.450390 0.039513 6 6 0 -5.399741 3.667423 0.157193 7 1 0 -9.280802 0.836367 -0.197252 8 1 0 -4.612454 1.657639 0.100654 9 1 0 -6.813454 0.624759 -0.360307 10 6 0 -9.211164 1.810754 -0.692589 11 6 0 -8.994278 4.786039 -0.317692 12 1 0 -6.471524 5.529436 0.157784 13 1 0 -4.439014 4.130621 0.364147 14 1 0 -8.786098 5.622418 -0.992696 15 8 0 -10.187952 4.184725 -0.857375 16 8 0 -10.620856 2.832248 1.311266 17 16 0 -10.705780 2.739035 -0.165196 18 1 0 -9.218625 5.204466 0.673229 19 1 0 -9.337408 1.633040 -1.770747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390880 0.000000 3 C 2.436684 1.404493 0.000000 4 C 2.803750 2.413992 1.398283 0.000000 5 C 2.407758 2.768601 2.419711 1.402582 0.000000 6 C 1.396871 2.409513 2.810986 2.432863 1.390597 7 H 4.055904 2.690383 2.163749 3.382934 4.540174 8 H 1.086558 2.152110 3.418467 3.890281 3.395574 9 H 2.148308 1.087392 2.153106 3.395810 3.855969 10 C 3.809003 2.517340 1.513559 2.545878 3.824021 11 C 4.313720 3.822110 2.549502 1.511297 2.499876 12 H 3.393893 3.856447 3.401093 2.153487 1.087855 13 H 2.159534 3.397073 3.897419 3.415609 2.152693 14 H 4.793538 4.484293 3.316994 2.149878 2.733299 15 O 5.135662 4.294593 2.893675 2.495189 3.763136 16 O 5.315889 4.338434 3.227138 3.386936 4.567848 17 S 5.231831 4.104624 2.831339 3.127556 4.505551 18 H 4.778706 4.391015 3.201153 2.150864 2.851243 19 H 4.281726 3.013603 2.179216 3.126335 4.361607 6 7 8 9 10 6 C 0.000000 7 H 4.816964 0.000000 8 H 2.159224 4.749391 0.000000 9 H 3.394731 2.481768 2.474617 0.000000 10 C 4.323921 1.095280 4.669135 2.695554 0.000000 11 C 3.794406 3.961882 5.400212 4.698305 3.006644 12 H 2.148445 5.481149 4.295372 4.943804 4.696527 13 H 1.086452 5.883043 2.493021 4.295797 5.410351 14 H 4.075741 4.876858 5.859539 5.409976 3.847015 15 O 4.921779 3.531314 6.195979 4.930281 2.572353 16 O 5.411972 2.838117 6.240687 4.707810 2.654452 17 S 5.396285 2.377338 6.194249 4.433784 1.836770 18 H 4.148816 4.454424 5.841630 5.275108 3.658250 19 H 4.833310 1.764589 5.082119 3.062077 1.099974 11 12 13 14 15 11 C 0.000000 12 H 2.672641 0.000000 13 H 4.652409 2.475957 0.000000 14 H 1.094760 2.586408 4.792037 0.000000 15 O 1.441420 4.080519 5.877527 2.012578 0.000000 16 O 3.019364 5.081565 6.387329 4.057047 2.592219 17 S 2.672586 5.081298 6.441201 3.561437 1.684421 18 H 1.098789 2.813868 4.908498 1.771177 2.078994 19 H 3.488625 5.207151 5.898300 4.101761 2.840557 16 17 18 19 16 O 0.000000 17 S 1.481837 0.000000 18 H 2.828562 2.998823 0.000000 19 H 3.547413 2.381903 4.329227 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 2.966833 -0.863370 0.123496 2 6 0 1.725446 -1.435330 -0.134122 3 6 0 0.569673 -0.646721 -0.256127 4 6 0 0.678149 0.739496 -0.108369 5 6 0 1.930875 1.309800 0.161200 6 6 0 3.070758 0.521408 0.274619 7 1 0 -0.824402 -2.291221 -0.071781 8 1 0 3.848553 -1.491933 0.213426 9 1 0 1.641453 -2.514062 -0.242301 10 6 0 -0.751695 -1.316581 -0.566179 11 6 0 -0.519927 1.657221 -0.188439 12 1 0 2.007624 2.388363 0.280524 13 1 0 4.034222 0.979907 0.479303 14 1 0 -0.309845 2.493425 -0.863070 15 8 0 -1.717946 1.062081 -0.725329 16 8 0 -2.150779 -0.290941 1.442985 17 16 0 -2.240446 -0.382013 -0.033330 18 1 0 -0.739437 2.075510 0.803623 19 1 0 -0.881909 -1.492433 -1.644170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1645992 0.7290923 0.6158190 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 705.4079729596 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: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002383 -0.003160 0.001124 Ang= 0.47 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=151355679. 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) = -858.248387570 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000251977 0.000104985 0.000158334 2 6 -0.001932854 -0.000684125 0.000032825 3 6 0.000235081 -0.001769934 0.000822279 4 6 0.001125255 0.001394966 -0.000668643 5 6 -0.001050093 -0.000177633 -0.000225117 6 6 -0.000091497 -0.000263696 -0.000017489 7 1 0.000355612 -0.000278676 0.000483707 8 1 -0.000268567 -0.000190703 -0.000116720 9 1 -0.000110743 -0.000279259 -0.000001703 10 6 0.001755417 -0.005730376 -0.004525143 11 6 -0.002020536 0.000238754 0.002556864 12 1 -0.000089172 0.000373906 0.000036556 13 1 -0.000120819 0.000221611 -0.000039212 14 1 -0.001366482 -0.000058633 -0.000162454 15 8 -0.000191258 0.002815839 -0.005350480 16 8 -0.002438951 0.000055170 0.010527298 17 16 0.006419954 0.003689779 -0.003879039 18 1 -0.000576013 -0.000993893 -0.000345105 19 1 0.000113689 0.001531920 0.000713243 ------------------------------------------------------------------- Cartesian Forces: Max 0.010527298 RMS 0.002333880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010352334 RMS 0.001693690 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= -3.63D-03 DEPred=-4.10D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4296D-01 Trust test= 8.86D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.01167 0.01425 0.01624 0.02013 Eigenvalues --- 0.02058 0.02069 0.02085 0.02127 0.02129 Eigenvalues --- 0.02148 0.04294 0.05435 0.06405 0.07414 Eigenvalues --- 0.07708 0.10158 0.11695 0.12153 0.12405 Eigenvalues --- 0.14794 0.15980 0.16000 0.16000 0.16010 Eigenvalues --- 0.19363 0.21997 0.22290 0.23446 0.24193 Eigenvalues --- 0.24550 0.25367 0.30883 0.32177 0.32450 Eigenvalues --- 0.32582 0.32750 0.33340 0.34849 0.34947 Eigenvalues --- 0.34962 0.35014 0.35724 0.40471 0.41050 Eigenvalues --- 0.41886 0.44434 0.45593 0.45831 0.46584 Eigenvalues --- 0.82603 RFO step: Lambda=-1.25763393D-03 EMin= 7.85534771D-03 Quartic linear search produced a step of -0.05033. Iteration 1 RMS(Cart)= 0.01647401 RMS(Int)= 0.00031474 Iteration 2 RMS(Cart)= 0.00037733 RMS(Int)= 0.00011861 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62838 0.00003 0.00024 -0.00088 -0.00063 2.62775 R2 2.63970 0.00069 0.00029 0.00034 0.00066 2.64036 R3 2.05330 -0.00012 0.00021 -0.00116 -0.00095 2.05235 R4 2.65411 -0.00171 0.00041 -0.00535 -0.00495 2.64916 R5 2.05487 0.00029 0.00014 0.00023 0.00037 2.05524 R6 2.64237 0.00276 0.00062 0.00470 0.00534 2.64772 R7 2.86021 -0.00224 -0.00220 0.00284 0.00073 2.86094 R8 2.65050 -0.00126 0.00035 -0.00404 -0.00371 2.64679 R9 2.85594 0.00204 -0.00058 0.00993 0.00932 2.86526 R10 2.62785 0.00045 0.00028 -0.00015 0.00015 2.62800 R11 2.05575 0.00037 0.00019 0.00025 0.00044 2.05619 R12 2.05310 -0.00002 0.00017 -0.00073 -0.00056 2.05254 R13 2.06978 0.00044 0.00123 -0.00357 -0.00234 2.06744 R14 3.47099 0.00194 -0.00132 0.01110 0.00981 3.48081 R15 2.07865 -0.00096 0.00092 -0.00639 -0.00548 2.07317 R16 2.06880 -0.00020 0.00155 -0.00674 -0.00518 2.06361 R17 2.72389 -0.00306 -0.00136 -0.00189 -0.00333 2.72056 R18 2.07641 -0.00057 0.00125 -0.00661 -0.00536 2.07105 R19 3.18310 0.00061 0.00029 -0.00121 -0.00097 3.18213 R20 2.80027 0.01035 -0.00169 0.01757 0.01587 2.81614 A1 2.08760 0.00007 0.00026 -0.00069 -0.00042 2.08717 A2 2.09636 -0.00037 -0.00004 -0.00196 -0.00200 2.09436 A3 2.09920 0.00030 -0.00021 0.00265 0.00243 2.10163 A4 2.11725 -0.00083 -0.00043 -0.00213 -0.00259 2.11466 A5 2.08899 0.00050 -0.00012 0.00292 0.00281 2.09180 A6 2.07695 0.00033 0.00055 -0.00078 -0.00022 2.07673 A7 2.07559 0.00134 0.00024 0.00457 0.00481 2.08040 A8 2.08026 -0.00150 -0.00117 -0.00003 -0.00112 2.07914 A9 2.12719 0.00017 0.00092 -0.00448 -0.00363 2.12356 A10 2.08599 -0.00089 0.00001 -0.00363 -0.00358 2.08241 A11 2.13519 0.00135 0.00125 0.00019 0.00120 2.13640 A12 2.06158 -0.00047 -0.00126 0.00314 0.00203 2.06361 A13 2.11446 -0.00025 -0.00028 0.00008 -0.00024 2.11422 A14 2.07971 0.00001 0.00045 -0.00194 -0.00147 2.07824 A15 2.08901 0.00024 -0.00017 0.00186 0.00171 2.09072 A16 2.08544 0.00056 0.00020 0.00178 0.00198 2.08743 A17 2.09985 -0.00002 -0.00016 0.00088 0.00071 2.10056 A18 2.09789 -0.00054 -0.00004 -0.00266 -0.00270 2.09519 A19 1.93833 0.00029 -0.00010 0.00598 0.00579 1.94412 A20 2.00754 -0.00439 -0.00117 -0.02073 -0.02208 1.98547 A21 1.95504 0.00149 -0.00209 0.00857 0.00638 1.96142 A22 1.84213 0.00175 0.00270 -0.00182 0.00103 1.84316 A23 1.86738 0.00019 -0.00070 0.01526 0.01455 1.88192 A24 1.84387 0.00096 0.00157 -0.00592 -0.00441 1.83946 A25 1.92234 0.00107 0.00148 0.00458 0.00631 1.92865 A26 2.01296 -0.00011 -0.00058 -0.00282 -0.00372 2.00924 A27 1.91952 0.00036 0.00047 0.00070 0.00112 1.92065 A28 1.81866 -0.00144 -0.00177 -0.00050 -0.00222 1.81644 A29 1.87963 0.00016 0.00147 -0.00098 0.00050 1.88013 A30 1.90438 -0.00010 -0.00110 -0.00097 -0.00192 1.90247 A31 2.04741 -0.00469 0.00041 -0.03608 -0.03595 2.01145 A32 1.63646 0.00377 0.00302 -0.00203 0.00026 1.63672 A33 1.84548 0.00395 0.00163 0.02192 0.02355 1.86904 A34 1.91541 0.00170 0.00004 0.02214 0.02224 1.93765 D1 0.00834 0.00009 -0.00043 0.00320 0.00278 0.01112 D2 -3.13115 0.00016 -0.00039 0.00259 0.00221 -3.12894 D3 -3.14082 0.00004 -0.00016 0.00265 0.00251 -3.13831 D4 0.00288 0.00011 -0.00011 0.00204 0.00193 0.00481 D5 -0.00338 -0.00002 0.00025 0.00007 0.00032 -0.00306 D6 3.13811 -0.00004 0.00012 -0.00066 -0.00056 3.13755 D7 -3.13740 0.00004 -0.00003 0.00063 0.00062 -3.13678 D8 0.00409 0.00001 -0.00016 -0.00010 -0.00026 0.00383 D9 -0.00486 -0.00005 0.00027 -0.00348 -0.00324 -0.00810 D10 3.11899 0.00038 0.00019 0.00032 0.00052 3.11951 D11 3.13464 -0.00012 0.00023 -0.00287 -0.00267 3.13197 D12 -0.02469 0.00032 0.00014 0.00093 0.00110 -0.02360 D13 -0.00346 -0.00006 0.00006 0.00050 0.00059 -0.00287 D14 -3.11311 0.00017 -0.00005 0.01169 0.01174 -3.10137 D15 -3.12682 -0.00049 0.00018 -0.00346 -0.00330 -3.13012 D16 0.04673 -0.00026 0.00007 0.00772 0.00784 0.05457 D17 0.62756 0.00042 -0.00061 -0.01003 -0.01054 0.61703 D18 2.71813 -0.00019 0.00202 -0.02262 -0.02042 2.69770 D19 -1.45931 -0.00102 0.00167 -0.03928 -0.03763 -1.49694 D20 -2.53232 0.00088 -0.00071 -0.00601 -0.00659 -2.53890 D21 -0.44175 0.00028 0.00192 -0.01860 -0.01647 -0.45823 D22 1.66399 -0.00055 0.00157 -0.03526 -0.03367 1.63031 D23 0.00841 0.00014 -0.00024 0.00274 0.00250 0.01091 D24 -3.13572 0.00008 0.00000 0.00256 0.00257 -3.13315 D25 3.11940 -0.00005 -0.00010 -0.00802 -0.00819 3.11121 D26 -0.02474 -0.00011 0.00014 -0.00820 -0.00812 -0.03285 D27 -2.29039 0.00010 0.00177 -0.02166 -0.01999 -2.31039 D28 -0.23848 -0.00105 0.00017 -0.02084 -0.02075 -0.25924 D29 1.92381 -0.00097 -0.00135 -0.02370 -0.02521 1.89860 D30 0.88273 0.00033 0.00164 -0.01051 -0.00886 0.87386 D31 2.93463 -0.00081 0.00004 -0.00969 -0.00962 2.92501 D32 -1.18626 -0.00074 -0.00148 -0.01255 -0.01408 -1.20034 D33 -0.00496 -0.00010 0.00008 -0.00306 -0.00300 -0.00796 D34 3.13674 -0.00008 0.00021 -0.00233 -0.00212 3.13462 D35 3.13919 -0.00004 -0.00016 -0.00287 -0.00306 3.13612 D36 -0.00230 -0.00002 -0.00003 -0.00214 -0.00219 -0.00449 D37 0.85428 0.00291 -0.00292 0.04453 0.04167 0.89595 D38 -1.09583 -0.00086 -0.00443 0.01783 0.01343 -1.08240 D39 2.99724 0.00178 -0.00182 0.03771 0.03600 3.03324 D40 1.04713 -0.00198 -0.00333 0.01101 0.00776 1.05489 D41 -1.31133 0.00314 -0.00065 0.05155 0.05088 -1.26045 D42 3.02175 -0.00062 -0.00216 0.02485 0.02264 3.04439 D43 0.91021 0.00055 -0.00310 0.03962 0.03616 0.94637 D44 3.01946 0.00081 -0.00280 0.04336 0.04032 3.05978 D45 -1.26002 0.00022 -0.00243 0.04157 0.03896 -1.22107 D46 -1.12084 -0.00339 0.00279 -0.05127 -0.04853 -1.16937 D47 0.76769 0.00270 0.00583 -0.02429 -0.01846 0.74923 Item Value Threshold Converged? Maximum Force 0.010352 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.058244 0.001800 NO RMS Displacement 0.016666 0.001200 NO Predicted change in Energy=-6.508057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.497503 2.279221 0.012943 2 6 0 -6.733241 1.699007 -0.251491 3 6 0 -7.888160 2.481994 -0.386932 4 6 0 -7.792093 3.872367 -0.242894 5 6 0 -6.546314 4.448373 0.036368 6 6 0 -5.403584 3.665508 0.159929 7 1 0 -9.278577 0.828403 -0.215258 8 1 0 -4.614337 1.654819 0.111209 9 1 0 -6.813314 0.619322 -0.354989 10 6 0 -9.204666 1.804723 -0.703378 11 6 0 -9.001550 4.783186 -0.323937 12 1 0 -6.477575 5.527753 0.155318 13 1 0 -4.445289 4.131470 0.370369 14 1 0 -8.798864 5.630475 -0.982359 15 8 0 -10.183922 4.180867 -0.882352 16 8 0 -10.592672 2.861272 1.342087 17 16 0 -10.680727 2.752588 -0.141570 18 1 0 -9.238963 5.181618 0.669039 19 1 0 -9.348338 1.653459 -1.780436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390547 0.000000 3 C 2.432335 1.401873 0.000000 4 C 2.805122 2.417588 1.401111 0.000000 5 C 2.409517 2.770707 2.417929 1.400620 0.000000 6 C 1.397217 2.409228 2.805865 2.431056 1.390675 7 H 4.056287 2.690353 2.167278 3.387641 4.542330 8 H 1.086056 2.150177 3.413251 3.891149 3.397364 9 H 2.149883 1.087586 2.150781 3.398952 3.858248 10 C 3.805433 2.514621 1.513943 2.546086 3.821380 11 C 4.319916 3.829182 2.557165 1.516228 2.504018 12 H 3.396140 3.858776 3.400063 2.151008 1.088087 13 H 2.160030 3.396808 3.891995 3.412377 2.150881 14 H 4.808379 4.500822 3.331193 2.156696 2.740283 15 O 5.136178 4.297070 2.898643 2.494980 3.761356 16 O 5.297750 4.334232 3.232298 3.373088 4.538371 17 S 5.207087 4.087146 2.816355 3.099738 4.472217 18 H 4.780470 4.388006 3.198080 2.153879 2.861517 19 H 4.293799 3.029600 2.181844 3.116004 4.354728 6 7 8 9 10 6 C 0.000000 7 H 4.817209 0.000000 8 H 2.160591 4.748124 0.000000 9 H 3.395839 2.478057 2.474893 0.000000 10 C 4.319264 1.094040 4.664455 2.691675 0.000000 11 C 3.798512 3.965963 5.405893 4.703946 3.009397 12 H 2.149752 5.483323 4.298048 4.946294 4.694181 13 H 1.086155 5.883356 2.495904 4.297541 5.405399 14 H 4.085810 4.886559 5.874691 5.426569 3.857315 15 O 4.919713 3.536053 6.195834 4.931907 2.576244 16 O 5.382465 2.878320 6.221824 4.710622 2.688268 17 S 5.364006 2.382003 6.170096 4.421906 1.841964 18 H 4.155468 4.442300 5.842658 5.267538 3.645288 19 H 4.834712 1.770697 5.097949 3.086695 1.097077 11 12 13 14 15 11 C 0.000000 12 H 2.674793 0.000000 13 H 4.654708 2.475083 0.000000 14 H 1.092017 2.587130 4.799010 0.000000 15 O 1.439659 4.077729 5.873981 2.007424 0.000000 16 O 3.000176 5.045054 6.352004 4.035998 2.618499 17 S 2.641254 5.045411 6.406565 3.539854 1.683910 18 H 1.095954 2.830015 4.916434 1.766996 2.073949 19 H 3.469415 5.196015 5.899693 4.093349 2.809367 16 17 18 19 16 O 0.000000 17 S 1.490237 0.000000 18 H 2.769392 2.938701 0.000000 19 H 3.571741 2.381014 4.296487 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 2.964877 -0.849299 0.130041 2 6 0 1.730004 -1.431362 -0.134368 3 6 0 0.573328 -0.650394 -0.266427 4 6 0 0.666736 0.739803 -0.118983 5 6 0 1.911677 1.317642 0.160230 6 6 0 3.056149 0.536800 0.280426 7 1 0 -0.813507 -2.307249 -0.097262 8 1 0 3.849433 -1.472143 0.225656 9 1 0 1.652006 -2.510943 -0.240505 10 6 0 -0.742179 -1.329548 -0.582995 11 6 0 -0.544673 1.648353 -0.196254 12 1 0 1.978360 2.396855 0.281832 13 1 0 4.013747 1.004183 0.490886 14 1 0 -0.344514 2.497718 -0.852772 15 8 0 -1.726492 1.045037 -0.754763 16 8 0 -2.129850 -0.281016 1.466818 17 16 0 -2.219485 -0.386123 -0.017003 18 1 0 -0.781691 2.043786 0.798014 19 1 0 -0.886850 -1.478378 -1.660259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1484555 0.7330710 0.6207220 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 705.7738580947 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= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002105 -0.000593 -0.002630 Ang= 0.39 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=151355679. 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) = -858.249034265 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000683050 0.000788545 0.000355192 2 6 -0.001091533 -0.000678324 -0.000091297 3 6 -0.001404460 -0.001154712 -0.000091407 4 6 -0.000742143 0.000618420 -0.000585975 5 6 -0.000971169 0.000618198 -0.000299870 6 6 0.000490061 -0.000825769 0.000005424 7 1 0.000614724 -0.001009600 0.000175959 8 1 0.000227528 -0.000076913 0.000036223 9 1 0.000087071 -0.000093634 -0.000033330 10 6 0.001770093 -0.000065110 0.001105244 11 6 0.000843719 -0.000233977 0.000612664 12 1 0.000217986 0.000195677 0.000037799 13 1 0.000175052 0.000109013 0.000013174 14 1 0.000001750 0.001179867 -0.001030659 15 8 0.001785201 0.001444442 -0.000622663 16 8 0.001514129 0.001285136 0.000605258 17 16 -0.003413868 -0.002533849 -0.001145312 18 1 -0.000427976 -0.000436901 0.001315183 19 1 -0.000359216 0.000869492 -0.000361607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413868 RMS 0.000953941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889575 RMS 0.000541155 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= -6.47D-04 DEPred=-6.51D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5577D-01 Trust test= 9.94D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01014 0.01424 0.01601 0.01853 Eigenvalues --- 0.02058 0.02069 0.02086 0.02126 0.02129 Eigenvalues --- 0.02149 0.04415 0.05527 0.06417 0.07392 Eigenvalues --- 0.08290 0.10193 0.12039 0.12242 0.12849 Eigenvalues --- 0.15948 0.15994 0.16000 0.16008 0.16645 Eigenvalues --- 0.19265 0.21996 0.22307 0.23282 0.24176 Eigenvalues --- 0.24357 0.25569 0.31247 0.32398 0.32503 Eigenvalues --- 0.32599 0.32764 0.33985 0.34853 0.34951 Eigenvalues --- 0.34968 0.35025 0.36074 0.40519 0.41058 Eigenvalues --- 0.41870 0.44154 0.45462 0.45828 0.46904 Eigenvalues --- 0.80898 RFO step: Lambda=-2.95199082D-04 EMin= 7.60238602D-03 Quartic linear search produced a step of 0.00829. Iteration 1 RMS(Cart)= 0.01438648 RMS(Int)= 0.00019248 Iteration 2 RMS(Cart)= 0.00018434 RMS(Int)= 0.00003899 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62775 0.00108 -0.00001 0.00211 0.00211 2.62986 R2 2.64036 -0.00023 0.00001 -0.00041 -0.00039 2.63997 R3 2.05235 0.00023 -0.00001 0.00035 0.00034 2.05269 R4 2.64916 0.00011 -0.00004 -0.00110 -0.00115 2.64801 R5 2.05524 0.00009 0.00000 0.00027 0.00028 2.05552 R6 2.64772 0.00107 0.00004 0.00327 0.00332 2.65103 R7 2.86094 -0.00139 0.00001 -0.00271 -0.00268 2.85826 R8 2.64679 0.00002 -0.00003 -0.00104 -0.00108 2.64571 R9 2.86526 -0.00070 0.00008 0.00008 0.00014 2.86540 R10 2.62800 0.00083 0.00000 0.00168 0.00169 2.62968 R11 2.05619 0.00021 0.00000 0.00062 0.00062 2.05681 R12 2.05254 0.00020 0.00000 0.00037 0.00037 2.05290 R13 2.06744 0.00094 -0.00002 0.00174 0.00172 2.06915 R14 3.48081 0.00064 0.00008 0.00551 0.00560 3.48641 R15 2.07317 0.00028 -0.00005 -0.00082 -0.00086 2.07231 R16 2.06361 0.00154 -0.00004 0.00280 0.00276 2.06637 R17 2.72056 -0.00009 -0.00003 -0.00055 -0.00060 2.71996 R18 2.07105 0.00113 -0.00004 0.00165 0.00161 2.07266 R19 3.18213 0.00189 -0.00001 0.00471 0.00468 3.18681 R20 2.81614 0.00079 0.00013 0.00528 0.00541 2.82155 A1 2.08717 0.00007 0.00000 0.00018 0.00018 2.08735 A2 2.09436 0.00004 -0.00002 -0.00018 -0.00020 2.09416 A3 2.10163 -0.00011 0.00002 0.00001 0.00003 2.10166 A4 2.11466 -0.00012 -0.00002 -0.00111 -0.00115 2.11351 A5 2.09180 -0.00003 0.00002 0.00050 0.00052 2.09232 A6 2.07673 0.00015 0.00000 0.00062 0.00062 2.07735 A7 2.08040 -0.00003 0.00004 0.00110 0.00114 2.08154 A8 2.07914 -0.00041 -0.00001 -0.00043 -0.00040 2.07874 A9 2.12356 0.00044 -0.00003 -0.00067 -0.00074 2.12281 A10 2.08241 0.00002 -0.00003 -0.00042 -0.00044 2.08196 A11 2.13640 0.00050 0.00001 0.00013 0.00005 2.13644 A12 2.06361 -0.00053 0.00002 -0.00002 0.00004 2.06365 A13 2.11422 -0.00006 0.00000 -0.00056 -0.00057 2.11365 A14 2.07824 0.00024 -0.00001 0.00108 0.00108 2.07932 A15 2.09072 -0.00018 0.00001 -0.00052 -0.00050 2.09021 A16 2.08743 0.00011 0.00002 0.00083 0.00085 2.08828 A17 2.10056 -0.00003 0.00001 0.00013 0.00014 2.10070 A18 2.09519 -0.00008 -0.00002 -0.00097 -0.00099 2.09420 A19 1.94412 -0.00046 0.00005 0.00176 0.00184 1.94596 A20 1.98547 -0.00025 -0.00018 -0.00673 -0.00698 1.97849 A21 1.96142 0.00025 0.00005 -0.00066 -0.00070 1.96073 A22 1.84316 0.00088 0.00001 0.00848 0.00852 1.85168 A23 1.88192 0.00022 0.00012 0.00739 0.00753 1.88945 A24 1.83946 -0.00059 -0.00004 -0.00957 -0.00965 1.82981 A25 1.92865 0.00047 0.00005 0.00557 0.00568 1.93433 A26 2.00924 -0.00055 -0.00003 -0.00703 -0.00721 2.00202 A27 1.92065 -0.00017 0.00001 -0.00161 -0.00162 1.91903 A28 1.81644 -0.00020 -0.00002 0.00093 0.00097 1.81742 A29 1.88013 0.00033 0.00000 0.00534 0.00533 1.88545 A30 1.90247 0.00019 -0.00002 -0.00227 -0.00228 1.90019 A31 2.01145 0.00004 -0.00030 -0.01296 -0.01345 1.99800 A32 1.63672 0.00021 0.00000 -0.00676 -0.00694 1.62978 A33 1.86904 -0.00091 0.00020 -0.00433 -0.00419 1.86484 A34 1.93765 -0.00154 0.00018 -0.01427 -0.01412 1.92353 D1 0.01112 -0.00003 0.00002 -0.00193 -0.00190 0.00922 D2 -3.12894 0.00000 0.00002 -0.00206 -0.00204 -3.13099 D3 -3.13831 -0.00002 0.00002 0.00024 0.00027 -3.13804 D4 0.00481 0.00002 0.00002 0.00011 0.00013 0.00494 D5 -0.00306 0.00003 0.00000 0.00240 0.00240 -0.00065 D6 3.13755 0.00002 0.00000 0.00160 0.00160 3.13915 D7 -3.13678 0.00001 0.00001 0.00022 0.00023 -3.13655 D8 0.00383 0.00000 0.00000 -0.00057 -0.00058 0.00325 D9 -0.00810 0.00003 -0.00003 -0.00009 -0.00012 -0.00823 D10 3.11951 0.00014 0.00000 -0.00058 -0.00059 3.11893 D11 3.13197 -0.00001 -0.00002 0.00004 0.00002 3.13199 D12 -0.02360 0.00010 0.00001 -0.00045 -0.00045 -0.02404 D13 -0.00287 -0.00002 0.00000 0.00160 0.00161 -0.00126 D14 -3.10137 0.00012 0.00010 0.01036 0.01046 -3.09090 D15 -3.13012 -0.00012 -0.00003 0.00210 0.00208 -3.12803 D16 0.05457 0.00002 0.00007 0.01086 0.01094 0.06551 D17 0.61703 -0.00031 -0.00009 -0.01636 -0.01644 0.60059 D18 2.69770 0.00032 -0.00017 -0.00878 -0.00894 2.68877 D19 -1.49694 -0.00044 -0.00031 -0.02670 -0.02701 -1.52395 D20 -2.53890 -0.00020 -0.00005 -0.01685 -0.01690 -2.55580 D21 -0.45823 0.00043 -0.00014 -0.00927 -0.00940 -0.46762 D22 1.63031 -0.00033 -0.00028 -0.02719 -0.02747 1.60284 D23 0.01091 0.00001 0.00002 -0.00112 -0.00110 0.00981 D24 -3.13315 0.00002 0.00002 0.00071 0.00073 -3.13242 D25 3.11121 -0.00010 -0.00007 -0.00951 -0.00959 3.10162 D26 -0.03285 -0.00009 -0.00007 -0.00768 -0.00775 -0.04061 D27 -2.31039 -0.00007 -0.00017 -0.02093 -0.02108 -2.33146 D28 -0.25924 -0.00037 -0.00017 -0.02038 -0.02055 -0.27978 D29 1.89860 -0.00066 -0.00021 -0.02998 -0.03021 1.86839 D30 0.87386 0.00005 -0.00007 -0.01225 -0.01231 0.86156 D31 2.92501 -0.00024 -0.00008 -0.01170 -0.01177 2.91324 D32 -1.20034 -0.00054 -0.00012 -0.02131 -0.02144 -1.22177 D33 -0.00796 -0.00002 -0.00002 -0.00090 -0.00092 -0.00888 D34 3.13462 -0.00001 -0.00002 -0.00011 -0.00012 3.13450 D35 3.13612 -0.00002 -0.00003 -0.00274 -0.00277 3.13335 D36 -0.00449 -0.00002 -0.00002 -0.00195 -0.00197 -0.00645 D37 0.89595 -0.00073 0.00035 0.01546 0.01581 0.91175 D38 -1.08240 0.00103 0.00011 0.03401 0.03413 -1.04827 D39 3.03324 -0.00084 0.00030 0.01948 0.01977 3.05301 D40 1.05489 0.00091 0.00006 0.03803 0.03810 1.09299 D41 -1.26045 -0.00047 0.00042 0.02728 0.02766 -1.23279 D42 3.04439 0.00129 0.00019 0.04583 0.04598 3.09037 D43 0.94637 -0.00003 0.00030 0.02803 0.02828 0.97465 D44 3.05978 0.00009 0.00033 0.03158 0.03188 3.09165 D45 -1.22107 0.00045 0.00032 0.03716 0.03746 -1.18361 D46 -1.16937 0.00013 -0.00040 -0.02592 -0.02634 -1.19571 D47 0.74923 -0.00110 -0.00015 -0.03656 -0.03666 0.71257 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.079095 0.001800 NO RMS Displacement 0.014436 0.001200 NO Predicted change in Energy=-1.490991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.500048 2.277953 0.019425 2 6 0 -6.735628 1.695714 -0.247159 3 6 0 -7.889143 2.478610 -0.388673 4 6 0 -7.794149 3.871252 -0.248823 5 6 0 -6.549477 4.448225 0.030527 6 6 0 -5.406682 3.664767 0.159665 7 1 0 -9.274112 0.818120 -0.230658 8 1 0 -4.616810 1.654100 0.122405 9 1 0 -6.815362 0.615550 -0.347415 10 6 0 -9.203419 1.801269 -0.707451 11 6 0 -9.005620 4.780049 -0.323656 12 1 0 -6.480153 5.528159 0.147077 13 1 0 -4.448852 4.132139 0.370089 14 1 0 -8.807030 5.640403 -0.968671 15 8 0 -10.178018 4.173704 -0.897703 16 8 0 -10.550817 2.894369 1.346694 17 16 0 -10.675475 2.754506 -0.134605 18 1 0 -9.254023 5.155722 0.676418 19 1 0 -9.354871 1.671811 -1.785821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391664 0.000000 3 C 2.431991 1.401267 0.000000 4 C 2.805968 2.419387 1.402866 0.000000 5 C 2.410706 2.772738 2.418639 1.400051 0.000000 6 C 1.397009 2.410139 2.805397 2.430945 1.391569 7 H 4.054284 2.685954 2.168026 3.392969 4.546374 8 H 1.086235 2.151209 3.413090 3.892179 3.398644 9 H 2.151327 1.087733 2.150743 3.401078 3.860431 10 C 3.804016 2.512570 1.512525 2.545822 3.820261 11 C 4.320559 3.830384 2.558784 1.516304 2.503636 12 H 3.397167 3.861130 3.401769 2.151433 1.088415 13 H 2.160089 3.398015 3.891720 3.412056 2.151242 14 H 4.818562 4.513520 3.343031 2.161945 2.741575 15 O 5.130146 4.291118 2.893338 2.489047 3.755433 16 O 5.258506 4.304975 3.204508 3.331546 4.489709 17 S 5.199603 4.081189 2.811462 3.092282 4.463161 18 H 4.775512 4.378009 3.188142 2.153408 2.869197 19 H 4.299533 3.037843 2.179749 3.104151 4.344862 6 7 8 9 10 6 C 0.000000 7 H 4.817963 0.000000 8 H 2.160571 4.744890 0.000000 9 H 3.396944 2.469841 2.476480 0.000000 10 C 4.317375 1.094949 4.663401 2.690422 0.000000 11 C 3.798659 3.972106 5.406680 4.705406 3.009909 12 H 2.150519 5.489386 4.298953 4.948799 4.694263 13 H 1.086349 5.884451 2.496043 4.299021 5.403699 14 H 4.091290 4.900740 5.885491 5.440758 3.868373 15 O 4.913521 3.538636 6.189997 4.926533 2.571864 16 O 5.335230 2.903245 6.184626 4.692190 2.688841 17 S 5.354937 2.392203 6.163146 4.418245 1.844929 18 H 4.158366 4.431477 5.837125 5.254375 3.629051 19 H 4.831665 1.775906 5.107922 3.103837 1.096621 11 12 13 14 15 11 C 0.000000 12 H 2.675676 0.000000 13 H 4.654590 2.474832 0.000000 14 H 1.093477 2.582992 4.802173 0.000000 15 O 1.439340 4.074348 5.867910 2.008943 0.000000 16 O 2.955248 4.994621 6.302366 3.992795 2.610172 17 S 2.631916 5.037184 6.397142 3.537677 1.686389 18 H 1.096805 2.848379 4.922522 1.772297 2.072675 19 H 3.452687 5.183775 5.896625 4.088715 2.779532 16 17 18 19 16 O 0.000000 17 S 1.493100 0.000000 18 H 2.691591 2.905878 0.000000 19 H 3.568976 2.375445 4.267368 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 2.961678 -0.841798 0.133821 2 6 0 1.728540 -1.430577 -0.129688 3 6 0 0.570428 -0.653859 -0.267656 4 6 0 0.658275 0.739207 -0.127356 5 6 0 1.900568 1.322762 0.148892 6 6 0 3.047930 0.545430 0.274512 7 1 0 -0.805110 -2.321891 -0.106709 8 1 0 3.848553 -1.460918 0.234073 9 1 0 1.654371 -2.511106 -0.230277 10 6 0 -0.741034 -1.338137 -0.583192 11 6 0 -0.558291 1.641478 -0.198420 12 1 0 1.964372 2.402998 0.265802 13 1 0 4.003791 1.017869 0.482560 14 1 0 -0.366116 2.503213 -0.843536 15 8 0 -1.728957 1.029088 -0.769574 16 8 0 -2.088705 -0.253354 1.475179 17 16 0 -2.216651 -0.393156 -0.005846 18 1 0 -0.805988 2.015308 0.802519 19 1 0 -0.894729 -1.467879 -1.661210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1465224 0.7371765 0.6245615 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 706.4660221632 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: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003375 -0.001361 -0.001224 Ang= 0.44 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=151355679. 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) = -858.249212458 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000331928 0.000590925 0.000055822 2 6 -0.000340667 -0.000130082 0.000094286 3 6 -0.001227480 -0.000151971 0.000028040 4 6 -0.000218762 0.000499355 -0.000288782 5 6 -0.000428616 0.000233846 -0.000233093 6 6 0.000371733 -0.000603758 0.000060349 7 1 0.000395876 -0.000385670 -0.000323371 8 1 0.000128218 -0.000001203 0.000049824 9 1 0.000108174 0.000037085 0.000012472 10 6 0.000101745 0.000341212 0.000982939 11 6 0.000651472 -0.000523789 0.000293088 12 1 0.000143243 -0.000047602 -0.000042328 13 1 0.000103716 -0.000009395 0.000004720 14 1 -0.000013793 0.000341373 -0.000237328 15 8 0.000438749 0.001302708 -0.001106140 16 8 -0.000207620 0.000125009 -0.001748820 17 16 -0.000303308 -0.001335449 0.002356713 18 1 0.000031324 -0.000181436 0.000584855 19 1 -0.000065930 -0.000101158 -0.000543245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356713 RMS 0.000595131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001740713 RMS 0.000313175 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= -1.78D-04 DEPred=-1.49D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9715D-01 Trust test= 1.20D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00701 0.00858 0.01421 0.01600 0.02028 Eigenvalues --- 0.02063 0.02071 0.02090 0.02127 0.02130 Eigenvalues --- 0.02149 0.04515 0.05572 0.06598 0.07356 Eigenvalues --- 0.08224 0.10121 0.11878 0.12304 0.12439 Eigenvalues --- 0.15984 0.15999 0.16001 0.16017 0.16582 Eigenvalues --- 0.19187 0.22000 0.22299 0.23247 0.24240 Eigenvalues --- 0.24630 0.25568 0.31332 0.32394 0.32494 Eigenvalues --- 0.32664 0.32758 0.33058 0.34826 0.34945 Eigenvalues --- 0.34955 0.35015 0.35255 0.40194 0.41053 Eigenvalues --- 0.41894 0.44355 0.45580 0.45827 0.46454 Eigenvalues --- 0.86526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.90810902D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24585 -0.24585 Iteration 1 RMS(Cart)= 0.00910766 RMS(Int)= 0.00005900 Iteration 2 RMS(Cart)= 0.00006524 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62986 0.00048 0.00052 0.00095 0.00147 2.63133 R2 2.63997 -0.00054 -0.00010 -0.00138 -0.00147 2.63850 R3 2.05269 0.00011 0.00008 0.00023 0.00031 2.05300 R4 2.64801 0.00027 -0.00028 0.00043 0.00014 2.64815 R5 2.05552 -0.00005 0.00007 -0.00019 -0.00013 2.05539 R6 2.65103 0.00022 0.00082 0.00023 0.00104 2.65207 R7 2.85826 -0.00045 -0.00066 -0.00065 -0.00129 2.85697 R8 2.64571 0.00014 -0.00026 0.00015 -0.00012 2.64559 R9 2.86540 -0.00066 0.00004 -0.00218 -0.00217 2.86323 R10 2.62968 0.00040 0.00042 0.00080 0.00122 2.63090 R11 2.05681 -0.00004 0.00015 -0.00022 -0.00007 2.05673 R12 2.05290 0.00009 0.00009 0.00019 0.00028 2.05318 R13 2.06915 0.00018 0.00042 0.00004 0.00046 2.06962 R14 3.48641 0.00001 0.00138 0.00073 0.00212 3.48853 R15 2.07231 0.00056 -0.00021 0.00155 0.00134 2.07365 R16 2.06637 0.00041 0.00068 0.00051 0.00119 2.06756 R17 2.71996 0.00033 -0.00015 0.00095 0.00078 2.72074 R18 2.07266 0.00046 0.00040 0.00091 0.00130 2.07397 R19 3.18681 0.00156 0.00115 0.00475 0.00590 3.19272 R20 2.82155 -0.00174 0.00133 -0.00145 -0.00012 2.82143 A1 2.08735 0.00004 0.00004 0.00002 0.00007 2.08742 A2 2.09416 0.00006 -0.00005 0.00044 0.00039 2.09455 A3 2.10166 -0.00010 0.00001 -0.00046 -0.00046 2.10120 A4 2.11351 0.00021 -0.00028 0.00110 0.00081 2.11432 A5 2.09232 -0.00021 0.00013 -0.00117 -0.00104 2.09128 A6 2.07735 0.00000 0.00015 0.00007 0.00023 2.07758 A7 2.08154 -0.00035 0.00028 -0.00154 -0.00126 2.08028 A8 2.07874 -0.00018 -0.00010 -0.00041 -0.00048 2.07826 A9 2.12281 0.00053 -0.00018 0.00189 0.00167 2.12448 A10 2.08196 0.00008 -0.00011 0.00049 0.00039 2.08236 A11 2.13644 -0.00004 0.00001 -0.00148 -0.00155 2.13489 A12 2.06365 -0.00004 0.00001 0.00073 0.00078 2.06443 A13 2.11365 0.00012 -0.00014 0.00055 0.00040 2.11405 A14 2.07932 0.00008 0.00026 0.00052 0.00079 2.08011 A15 2.09021 -0.00020 -0.00012 -0.00107 -0.00119 2.08902 A16 2.08828 -0.00009 0.00021 -0.00063 -0.00042 2.08786 A17 2.10070 -0.00001 0.00003 -0.00003 0.00001 2.10071 A18 2.09420 0.00010 -0.00024 0.00066 0.00041 2.09461 A19 1.94596 -0.00014 0.00045 -0.00017 0.00028 1.94624 A20 1.97849 -0.00018 -0.00172 0.00033 -0.00142 1.97707 A21 1.96073 -0.00002 -0.00017 -0.00154 -0.00174 1.95898 A22 1.85168 0.00047 0.00210 0.00547 0.00758 1.85926 A23 1.88945 -0.00015 0.00185 -0.00238 -0.00052 1.88893 A24 1.82981 0.00006 -0.00237 -0.00154 -0.00394 1.82588 A25 1.93433 0.00010 0.00140 0.00091 0.00235 1.93668 A26 2.00202 -0.00008 -0.00177 -0.00095 -0.00284 1.99918 A27 1.91903 -0.00025 -0.00040 -0.00233 -0.00272 1.91631 A28 1.81742 -0.00017 0.00024 -0.00026 0.00002 1.81744 A29 1.88545 0.00014 0.00131 0.00125 0.00255 1.88801 A30 1.90019 0.00028 -0.00056 0.00167 0.00112 1.90131 A31 1.99800 -0.00020 -0.00331 -0.00281 -0.00622 1.99178 A32 1.62978 -0.00008 -0.00171 0.00000 -0.00176 1.62802 A33 1.86484 0.00028 -0.00103 0.00347 0.00242 1.86726 A34 1.92353 -0.00030 -0.00347 -0.00024 -0.00372 1.91982 D1 0.00922 0.00000 -0.00047 0.00038 -0.00009 0.00913 D2 -3.13099 -0.00001 -0.00050 -0.00204 -0.00254 -3.13353 D3 -3.13804 -0.00001 0.00007 0.00054 0.00061 -3.13743 D4 0.00494 -0.00001 0.00003 -0.00187 -0.00184 0.00310 D5 -0.00065 0.00000 0.00059 0.00085 0.00145 0.00079 D6 3.13915 0.00001 0.00039 0.00057 0.00096 3.14011 D7 -3.13655 0.00001 0.00006 0.00068 0.00074 -3.13581 D8 0.00325 0.00002 -0.00014 0.00040 0.00025 0.00350 D9 -0.00823 0.00000 -0.00003 -0.00241 -0.00244 -0.01067 D10 3.11893 -0.00001 -0.00014 -0.00666 -0.00681 3.11212 D11 3.13199 0.00001 0.00000 -0.00001 -0.00001 3.13198 D12 -0.02404 -0.00001 -0.00011 -0.00427 -0.00438 -0.02842 D13 -0.00126 0.00000 0.00040 0.00319 0.00359 0.00233 D14 -3.09090 0.00003 0.00257 0.00903 0.01161 -3.07930 D15 -3.12803 0.00003 0.00051 0.00757 0.00810 -3.11994 D16 0.06551 0.00005 0.00269 0.01342 0.01612 0.08162 D17 0.60059 -0.00034 -0.00404 -0.00508 -0.00911 0.59148 D18 2.68877 0.00004 -0.00220 0.00211 -0.00008 2.68869 D19 -1.52395 -0.00003 -0.00664 -0.00076 -0.00740 -1.53135 D20 -2.55580 -0.00036 -0.00415 -0.00947 -0.01362 -2.56942 D21 -0.46762 0.00002 -0.00231 -0.00228 -0.00458 -0.47221 D22 1.60284 -0.00005 -0.00675 -0.00515 -0.01191 1.59094 D23 0.00981 -0.00001 -0.00027 -0.00202 -0.00229 0.00752 D24 -3.13242 -0.00003 0.00018 -0.00121 -0.00103 -3.13345 D25 3.10162 -0.00003 -0.00236 -0.00768 -0.01005 3.09157 D26 -0.04061 -0.00005 -0.00191 -0.00688 -0.00880 -0.04940 D27 -2.33146 -0.00010 -0.00518 -0.01856 -0.02373 -2.35519 D28 -0.27978 -0.00030 -0.00505 -0.01888 -0.02392 -0.30371 D29 1.86839 -0.00019 -0.00743 -0.01920 -0.02664 1.84175 D30 0.86156 -0.00008 -0.00303 -0.01277 -0.01578 0.84578 D31 2.91324 -0.00028 -0.00289 -0.01309 -0.01597 2.89726 D32 -1.22177 -0.00016 -0.00527 -0.01341 -0.01869 -1.24046 D33 -0.00888 0.00001 -0.00023 -0.00002 -0.00025 -0.00913 D34 3.13450 0.00000 -0.00003 0.00026 0.00023 3.13473 D35 3.13335 0.00002 -0.00068 -0.00083 -0.00151 3.13184 D36 -0.00645 0.00001 -0.00048 -0.00054 -0.00103 -0.00748 D37 0.91175 -0.00023 0.00389 -0.00382 0.00007 0.91182 D38 -1.04827 0.00007 0.00839 -0.00421 0.00418 -1.04409 D39 3.05301 -0.00019 0.00486 -0.00001 0.00485 3.05787 D40 1.09299 0.00011 0.00937 -0.00041 0.00897 1.10196 D41 -1.23279 -0.00014 0.00680 -0.00104 0.00574 -1.22706 D42 3.09037 0.00016 0.01130 -0.00144 0.00985 3.10022 D43 0.97465 0.00010 0.00695 0.01156 0.01849 0.99313 D44 3.09165 0.00007 0.00784 0.01197 0.01978 3.11144 D45 -1.18361 0.00026 0.00921 0.01400 0.02321 -1.16040 D46 -1.19571 0.00001 -0.00648 -0.00061 -0.00707 -1.20279 D47 0.71257 0.00022 -0.00901 0.00310 -0.00588 0.70669 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.040012 0.001800 NO RMS Displacement 0.009115 0.001200 NO Predicted change in Energy=-3.506321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.500342 2.278395 0.022707 2 6 0 -6.737509 1.695695 -0.239540 3 6 0 -7.890766 2.478245 -0.385744 4 6 0 -7.793781 3.871900 -0.251971 5 6 0 -6.547979 4.449106 0.021471 6 6 0 -5.405051 3.665203 0.153649 7 1 0 -9.271005 0.813174 -0.237816 8 1 0 -4.617383 1.654383 0.128814 9 1 0 -6.817175 0.615138 -0.334754 10 6 0 -9.202916 1.799955 -0.708006 11 6 0 -9.006160 4.778298 -0.317388 12 1 0 -6.476529 5.529457 0.132383 13 1 0 -4.446188 4.132778 0.359635 14 1 0 -8.809515 5.650122 -0.948519 15 8 0 -10.173272 4.174495 -0.905738 16 8 0 -10.556145 2.903696 1.340896 17 16 0 -10.676854 2.755255 -0.139831 18 1 0 -9.258676 5.134549 0.689497 19 1 0 -9.352440 1.676581 -1.788079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392441 0.000000 3 C 2.433289 1.401342 0.000000 4 C 2.806166 2.419035 1.403416 0.000000 5 C 2.410297 2.772241 2.419337 1.399986 0.000000 6 C 1.396232 2.410187 2.806883 2.431724 1.392214 7 H 4.053720 2.682807 2.167811 3.396792 4.549956 8 H 1.086401 2.152284 3.414462 3.892542 3.398412 9 H 2.151337 1.087666 2.150899 3.401046 3.859880 10 C 3.804195 2.511686 1.511843 2.546877 3.820841 11 C 4.319252 3.828221 2.557151 1.515156 2.503167 12 H 3.396230 3.860591 3.402707 2.151831 1.088377 13 H 2.159514 3.398313 3.893351 3.412989 2.152195 14 H 4.823116 4.520326 3.349868 2.163092 2.738223 15 O 5.127717 4.288675 2.890933 2.486152 3.752050 16 O 5.262106 4.305697 3.204144 3.332461 4.493837 17 S 5.200970 4.080569 2.810604 3.093797 4.465731 18 H 4.767316 4.364070 3.175417 2.150945 2.874712 19 H 4.298812 3.039112 2.178463 3.099753 4.338936 6 7 8 9 10 6 C 0.000000 7 H 4.820053 0.000000 8 H 2.159730 4.743232 0.000000 9 H 3.396399 2.463716 2.476694 0.000000 10 C 4.318029 1.095195 4.663537 2.689771 0.000000 11 C 3.798531 3.974755 5.405488 4.703600 3.010286 12 H 2.150340 5.494495 4.297981 4.948211 4.695596 13 H 1.086496 5.886899 2.495001 4.298552 5.404478 14 H 4.092072 4.910614 5.890717 5.449513 3.877679 15 O 4.910969 3.543823 6.187824 4.925285 2.572767 16 O 5.340713 2.917910 6.188604 4.693101 2.692113 17 S 5.357802 2.399518 6.164518 4.417603 1.846053 18 H 4.158911 4.419767 5.828167 5.237852 3.616025 19 H 4.827712 1.776349 5.108399 3.109081 1.097331 11 12 13 14 15 11 C 0.000000 12 H 2.676858 0.000000 13 H 4.654932 2.474800 0.000000 14 H 1.094108 2.574050 4.801272 0.000000 15 O 1.439752 4.071797 5.865356 2.009760 0.000000 16 O 2.943891 4.999839 6.309127 3.979320 2.609385 17 S 2.629724 5.041134 6.400643 3.538528 1.689512 18 H 1.097496 2.864729 4.926702 1.775009 2.074359 19 H 3.450143 5.177229 5.892104 4.097396 2.773421 16 17 18 19 16 O 0.000000 17 S 1.493037 0.000000 18 H 2.661663 2.891375 0.000000 19 H 3.570042 2.373674 4.254964 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 2.961975 -0.841655 0.136650 2 6 0 1.727258 -1.430975 -0.122323 3 6 0 0.569132 -0.654751 -0.263678 4 6 0 0.658696 0.739249 -0.128336 5 6 0 1.902116 1.323110 0.141795 6 6 0 3.049876 0.545493 0.269157 7 1 0 -0.801203 -2.327781 -0.113475 8 1 0 3.848784 -1.460815 0.239010 9 1 0 1.653372 -2.511837 -0.218738 10 6 0 -0.740227 -1.340004 -0.582548 11 6 0 -0.558983 1.638877 -0.188543 12 1 0 1.967839 2.403698 0.253936 13 1 0 4.006759 1.018196 0.472626 14 1 0 -0.369336 2.512639 -0.819134 15 8 0 -1.724603 1.029285 -0.773875 16 8 0 -2.092907 -0.246656 1.472281 17 16 0 -2.217650 -0.393797 -0.008242 18 1 0 -0.810189 1.992351 0.819648 19 1 0 -0.892607 -1.462776 -1.662290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489494 0.7369871 0.6243144 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 706.4308138473 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 0.000200 0.000130 Ang= 0.05 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=151355679. 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) = -858.249258243 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000022273 0.000008100 -0.000020911 2 6 0.000036339 0.000039682 -0.000056612 3 6 -0.000215463 -0.000086817 0.000040727 4 6 0.000207789 0.000263146 0.000005356 5 6 -0.000081697 -0.000016587 -0.000105319 6 6 0.000082392 -0.000060430 0.000044154 7 1 0.000017201 -0.000027839 -0.000158508 8 1 -0.000024044 -0.000026480 0.000030630 9 1 0.000055857 -0.000019693 0.000020250 10 6 -0.000171645 0.000616189 0.000504331 11 6 0.000216529 -0.000133690 -0.000151617 12 1 0.000003042 -0.000026030 -0.000054129 13 1 -0.000011374 0.000002240 -0.000030394 14 1 -0.000053114 0.000048603 0.000176200 15 8 0.000286864 0.000570337 -0.000436926 16 8 -0.000196845 -0.000203963 -0.001655536 17 16 -0.000086661 -0.000715445 0.001955229 18 1 -0.000072933 -0.000075412 0.000030141 19 1 0.000030036 -0.000155910 -0.000137066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955229 RMS 0.000393988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678567 RMS 0.000202766 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 1 2 3 4 5 DE= -4.58D-05 DEPred=-3.51D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 8.4853D-01 2.2804D-01 Trust test= 1.31D+00 RLast= 7.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00514 0.00867 0.01428 0.01602 0.02020 Eigenvalues --- 0.02060 0.02077 0.02089 0.02127 0.02131 Eigenvalues --- 0.02149 0.04433 0.05625 0.06546 0.07360 Eigenvalues --- 0.08346 0.10060 0.11784 0.12362 0.12867 Eigenvalues --- 0.15973 0.15995 0.16000 0.16036 0.17036 Eigenvalues --- 0.19084 0.21997 0.22547 0.23416 0.24319 Eigenvalues --- 0.24867 0.26307 0.31216 0.31775 0.32412 Eigenvalues --- 0.32554 0.32726 0.33231 0.34684 0.34904 Eigenvalues --- 0.34962 0.34997 0.35276 0.40265 0.41073 Eigenvalues --- 0.42098 0.44323 0.45818 0.45918 0.46849 Eigenvalues --- 0.84647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.75097629D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53028 -0.61455 0.08427 Iteration 1 RMS(Cart)= 0.00782872 RMS(Int)= 0.00003802 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 -0.00005 0.00060 -0.00035 0.00026 2.63159 R2 2.63850 -0.00003 -0.00075 0.00046 -0.00028 2.63821 R3 2.05300 0.00000 0.00014 -0.00008 0.00006 2.05306 R4 2.64815 0.00006 0.00017 -0.00015 0.00002 2.64817 R5 2.05539 0.00001 -0.00009 0.00017 0.00008 2.05547 R6 2.65207 0.00002 0.00027 0.00019 0.00045 2.65252 R7 2.85697 -0.00007 -0.00046 -0.00021 -0.00066 2.85631 R8 2.64559 -0.00007 0.00003 -0.00045 -0.00043 2.64516 R9 2.86323 -0.00008 -0.00116 0.00025 -0.00092 2.86231 R10 2.63090 0.00007 0.00050 0.00006 0.00056 2.63147 R11 2.05673 -0.00003 -0.00009 0.00003 -0.00006 2.05667 R12 2.05318 -0.00001 0.00012 -0.00011 0.00001 2.05319 R13 2.06962 -0.00004 0.00010 -0.00006 0.00004 2.06966 R14 3.48853 -0.00029 0.00065 -0.00113 -0.00046 3.48807 R15 2.07365 0.00015 0.00078 -0.00007 0.00071 2.07437 R16 2.06756 -0.00007 0.00040 -0.00033 0.00007 2.06763 R17 2.72074 0.00013 0.00046 -0.00028 0.00018 2.72091 R18 2.07397 0.00002 0.00056 -0.00018 0.00038 2.07435 R19 3.19272 0.00077 0.00274 0.00184 0.00459 3.19730 R20 2.82143 -0.00168 -0.00052 -0.00149 -0.00201 2.81942 A1 2.08742 0.00001 0.00002 0.00008 0.00011 2.08753 A2 2.09455 -0.00003 0.00022 -0.00055 -0.00032 2.09423 A3 2.10120 0.00003 -0.00025 0.00047 0.00022 2.10142 A4 2.11432 0.00003 0.00053 -0.00038 0.00014 2.11446 A5 2.09128 -0.00008 -0.00059 -0.00012 -0.00071 2.09057 A6 2.07758 0.00004 0.00007 0.00050 0.00057 2.07815 A7 2.08028 -0.00005 -0.00076 0.00037 -0.00039 2.07989 A8 2.07826 -0.00004 -0.00022 -0.00020 -0.00041 2.07786 A9 2.12448 0.00010 0.00095 -0.00021 0.00072 2.12520 A10 2.08236 0.00002 0.00025 0.00007 0.00033 2.08269 A11 2.13489 -0.00020 -0.00083 -0.00117 -0.00205 2.13284 A12 2.06443 0.00018 0.00041 0.00109 0.00153 2.06596 A13 2.11405 0.00001 0.00026 -0.00032 -0.00007 2.11399 A14 2.08011 -0.00001 0.00033 -0.00014 0.00019 2.08030 A15 2.08902 0.00000 -0.00059 0.00046 -0.00012 2.08890 A16 2.08786 -0.00002 -0.00029 0.00018 -0.00011 2.08775 A17 2.10071 0.00002 -0.00001 0.00019 0.00018 2.10089 A18 2.09461 0.00000 0.00030 -0.00037 -0.00007 2.09455 A19 1.94624 -0.00002 -0.00001 0.00027 0.00025 1.94649 A20 1.97707 0.00033 -0.00016 0.00279 0.00262 1.97969 A21 1.95898 -0.00016 -0.00086 -0.00104 -0.00190 1.95709 A22 1.85926 -0.00011 0.00330 -0.00065 0.00265 1.86191 A23 1.88893 -0.00006 -0.00091 -0.00098 -0.00189 1.88704 A24 1.82588 0.00002 -0.00127 -0.00054 -0.00181 1.82407 A25 1.93668 0.00004 0.00077 0.00165 0.00243 1.93911 A26 1.99918 0.00005 -0.00090 -0.00044 -0.00139 1.99779 A27 1.91631 0.00002 -0.00130 0.00052 -0.00077 1.91554 A28 1.81744 -0.00004 -0.00007 0.00085 0.00080 1.81823 A29 1.88801 -0.00004 0.00091 -0.00057 0.00033 1.88834 A30 1.90131 -0.00004 0.00079 -0.00207 -0.00127 1.90003 A31 1.99178 0.00010 -0.00216 -0.00006 -0.00224 1.98954 A32 1.62802 -0.00031 -0.00035 -0.00121 -0.00155 1.62647 A33 1.86726 0.00004 0.00163 -0.00065 0.00097 1.86823 A34 1.91982 0.00006 -0.00078 0.00022 -0.00055 1.91927 D1 0.00913 -0.00003 0.00011 -0.00193 -0.00182 0.00731 D2 -3.13353 0.00000 -0.00117 -0.00078 -0.00195 -3.13548 D3 -3.13743 -0.00003 0.00030 -0.00129 -0.00099 -3.13842 D4 0.00310 0.00000 -0.00099 -0.00013 -0.00112 0.00198 D5 0.00079 0.00001 0.00056 0.00133 0.00190 0.00269 D6 3.14011 0.00003 0.00038 0.00186 0.00224 -3.14084 D7 -3.13581 0.00001 0.00037 0.00069 0.00107 -3.13475 D8 0.00350 0.00003 0.00018 0.00122 0.00140 0.00491 D9 -0.01067 0.00003 -0.00128 0.00089 -0.00040 -0.01106 D10 3.11212 0.00000 -0.00356 -0.00115 -0.00471 3.10741 D11 3.13198 0.00000 -0.00001 -0.00025 -0.00026 3.13172 D12 -0.02842 -0.00003 -0.00228 -0.00229 -0.00458 -0.03300 D13 0.00233 -0.00001 0.00177 0.00072 0.00249 0.00482 D14 -3.07930 -0.00004 0.00527 0.00079 0.00606 -3.07323 D15 -3.11994 0.00002 0.00412 0.00282 0.00694 -3.11300 D16 0.08162 -0.00001 0.00762 0.00289 0.01051 0.09213 D17 0.59148 -0.00014 -0.00345 0.00210 -0.00134 0.59014 D18 2.68869 -0.00006 0.00071 0.00342 0.00415 2.69284 D19 -1.53135 0.00007 -0.00165 0.00393 0.00228 -1.52907 D20 -2.56942 -0.00017 -0.00580 0.00002 -0.00578 -2.57520 D21 -0.47221 -0.00009 -0.00164 0.00134 -0.00030 -0.47250 D22 1.59094 0.00004 -0.00400 0.00184 -0.00216 1.58877 D23 0.00752 -0.00001 -0.00112 -0.00131 -0.00243 0.00509 D24 -3.13345 -0.00003 -0.00061 -0.00165 -0.00225 -3.13571 D25 3.09157 0.00001 -0.00452 -0.00146 -0.00599 3.08558 D26 -0.04940 -0.00001 -0.00401 -0.00179 -0.00581 -0.05522 D27 -2.35519 -0.00009 -0.01081 -0.00869 -0.01949 -2.37469 D28 -0.30371 -0.00008 -0.01095 -0.00672 -0.01767 -0.32137 D29 1.84175 -0.00008 -0.01158 -0.00936 -0.02094 1.82081 D30 0.84578 -0.00012 -0.00733 -0.00859 -0.01592 0.82986 D31 2.89726 -0.00011 -0.00748 -0.00662 -0.01409 2.88318 D32 -1.24046 -0.00010 -0.00810 -0.00926 -0.01736 -1.25782 D33 -0.00913 0.00001 -0.00005 0.00028 0.00022 -0.00890 D34 3.13473 -0.00001 0.00013 -0.00025 -0.00011 3.13462 D35 3.13184 0.00003 -0.00057 0.00062 0.00004 3.13189 D36 -0.00748 0.00001 -0.00038 0.00009 -0.00029 -0.00778 D37 0.91182 -0.00011 -0.00130 -0.00305 -0.00435 0.90747 D38 -1.04409 -0.00007 -0.00066 -0.00273 -0.00340 -1.04748 D39 3.05787 0.00000 0.00091 -0.00140 -0.00049 3.05738 D40 1.10196 0.00004 0.00155 -0.00109 0.00046 1.10242 D41 -1.22706 -0.00012 0.00071 -0.00302 -0.00231 -1.22936 D42 3.10022 -0.00008 0.00135 -0.00271 -0.00136 3.09887 D43 0.99313 0.00009 0.00742 0.00544 0.01286 1.00599 D44 3.11144 0.00014 0.00780 0.00782 0.01562 3.12706 D45 -1.16040 0.00006 0.00915 0.00668 0.01583 -1.14457 D46 -1.20279 0.00013 -0.00153 0.00021 -0.00130 -1.20408 D47 0.70669 0.00006 -0.00003 -0.00095 -0.00098 0.70571 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.034258 0.001800 NO RMS Displacement 0.007830 0.001200 NO Predicted change in Energy=-1.203683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.499914 2.278399 0.023954 2 6 0 -6.738099 1.695937 -0.234711 3 6 0 -7.890933 2.478926 -0.382001 4 6 0 -7.792187 3.873094 -0.252446 5 6 0 -6.545275 4.450244 0.014829 6 6 0 -5.402638 3.665552 0.147989 7 1 0 -9.270603 0.813208 -0.237777 8 1 0 -4.617725 1.653540 0.131811 9 1 0 -6.818128 0.615043 -0.326214 10 6 0 -9.202290 1.800821 -0.706237 11 6 0 -9.005923 4.777269 -0.311867 12 1 0 -6.472230 5.530995 0.120336 13 1 0 -4.442731 4.133145 0.349039 14 1 0 -8.810802 5.658467 -0.930390 15 8 0 -10.168659 4.175948 -0.911544 16 8 0 -10.569835 2.905180 1.332726 17 16 0 -10.679970 2.755508 -0.147628 18 1 0 -9.264213 5.118435 0.698989 19 1 0 -9.347532 1.676713 -1.787192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392578 0.000000 3 C 2.433513 1.401353 0.000000 4 C 2.806058 2.418972 1.403653 0.000000 5 C 2.410347 2.772302 2.419579 1.399759 0.000000 6 C 1.396081 2.410250 2.807238 2.431741 1.392513 7 H 4.053811 2.681939 2.167696 3.398357 4.551840 8 H 1.086434 2.152237 3.414550 3.892464 3.398630 9 H 2.151060 1.087708 2.151298 3.401342 3.859990 10 C 3.803794 2.511090 1.511493 2.547279 3.820877 11 C 4.318476 3.826694 2.555485 1.514669 2.503690 12 H 3.396184 3.860624 3.402967 2.151717 1.088343 13 H 2.159490 3.398450 3.893708 3.412955 2.152427 14 H 4.826760 4.525673 3.355052 2.164427 2.736029 15 O 5.125723 4.286875 2.889349 2.484704 3.749976 16 O 5.273503 4.312925 3.209127 3.341400 4.507899 17 S 5.204811 4.082722 2.812500 3.098270 4.471490 18 H 4.763552 4.355059 3.165667 2.150108 2.882217 19 H 4.294932 3.036397 2.177105 3.098166 4.335019 6 7 8 9 10 6 C 0.000000 7 H 4.821394 0.000000 8 H 2.159755 4.742576 0.000000 9 H 3.396187 2.462058 2.475891 0.000000 10 C 4.317902 1.095217 4.662859 2.689743 0.000000 11 C 3.798822 3.973578 5.404703 4.702211 3.008875 12 H 2.150504 5.496967 4.298136 4.948296 4.695811 13 H 1.086501 5.888521 2.495246 4.298316 5.404326 14 H 4.092700 4.916062 5.894879 5.456364 3.883934 15 O 4.908979 3.545206 6.185790 4.924299 2.572401 16 O 5.355529 2.920758 6.199710 4.698097 2.692054 17 S 5.363376 2.401452 6.167919 4.418972 1.845808 18 H 4.162479 4.405968 5.823833 5.226367 3.603478 19 H 4.823132 1.775456 5.104330 3.107972 1.097707 11 12 13 14 15 11 C 0.000000 12 H 2.678526 0.000000 13 H 4.655579 2.474905 0.000000 14 H 1.094145 2.566942 4.800374 0.000000 15 O 1.439846 4.069953 5.863204 2.010472 0.000000 16 O 2.941976 5.015492 6.325894 3.974479 2.610084 17 S 2.630005 5.047792 6.406849 3.540294 1.691938 18 H 1.097696 2.881009 4.933553 1.775414 2.073674 19 H 3.450613 5.173153 5.886817 4.108108 2.772577 16 17 18 19 16 O 0.000000 17 S 1.491971 0.000000 18 H 2.646652 2.881762 0.000000 19 H 3.568899 2.372205 4.246585 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 2.962934 -0.843630 0.137861 2 6 0 1.726843 -1.431844 -0.117786 3 6 0 0.569428 -0.654477 -0.258793 4 6 0 0.661417 0.739844 -0.125946 5 6 0 1.906293 1.322769 0.138265 6 6 0 3.053469 0.543683 0.265175 7 1 0 -0.801041 -2.327713 -0.113878 8 1 0 3.848744 -1.464173 0.240843 9 1 0 1.652087 -2.512898 -0.211829 10 6 0 -0.739578 -1.338542 -0.579994 11 6 0 -0.557205 1.637850 -0.178543 12 1 0 1.974118 2.403607 0.246338 13 1 0 4.011670 1.015734 0.463929 14 1 0 -0.368936 2.521657 -0.795466 15 8 0 -1.719005 1.032056 -0.775526 16 8 0 -2.105317 -0.246617 1.466860 17 16 0 -2.220124 -0.393006 -0.013467 18 1 0 -0.813537 1.975036 0.834144 19 1 0 -0.888153 -1.460589 -1.660730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1526274 0.7358702 0.6231957 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 706.2935179018 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 0.000501 0.000371 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=151355679. 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) = -858.249274831 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000041223 -0.000030652 -0.000051600 2 6 0.000041964 0.000033168 -0.000035876 3 6 0.000166012 0.000011750 0.000026612 4 6 0.000143952 0.000104312 0.000035620 5 6 0.000123803 -0.000099062 -0.000032862 6 6 -0.000030650 0.000061837 0.000023169 7 1 -0.000114103 0.000065558 0.000021209 8 1 -0.000024274 0.000005032 0.000006789 9 1 -0.000004230 0.000008439 0.000003426 10 6 -0.000280775 0.000313892 0.000048265 11 6 -0.000196138 -0.000093118 -0.000077513 12 1 -0.000025547 -0.000018610 -0.000018778 13 1 -0.000016269 -0.000006893 -0.000008788 14 1 0.000019967 -0.000044825 0.000186630 15 8 0.000037822 0.000053056 -0.000171619 16 8 -0.000118862 -0.000141160 -0.000588543 17 16 0.000223465 -0.000152468 0.000662712 18 1 0.000028337 0.000040482 -0.000056207 19 1 0.000066749 -0.000110739 0.000027356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662712 RMS 0.000153450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607776 RMS 0.000086854 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 1 2 3 4 5 6 DE= -1.66D-05 DEPred=-1.20D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 8.4853D-01 1.6634D-01 Trust test= 1.38D+00 RLast= 5.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00385 0.00882 0.01431 0.01606 0.02009 Eigenvalues --- 0.02061 0.02070 0.02086 0.02126 0.02133 Eigenvalues --- 0.02148 0.04429 0.05638 0.06423 0.07485 Eigenvalues --- 0.08337 0.10165 0.11907 0.12422 0.13072 Eigenvalues --- 0.15985 0.15996 0.16003 0.16048 0.17421 Eigenvalues --- 0.19059 0.21989 0.22505 0.23160 0.23793 Eigenvalues --- 0.24646 0.25652 0.31458 0.32300 0.32458 Eigenvalues --- 0.32653 0.32878 0.33781 0.34664 0.34880 Eigenvalues --- 0.34972 0.34993 0.35400 0.40397 0.41071 Eigenvalues --- 0.41910 0.44293 0.45739 0.45931 0.47340 Eigenvalues --- 0.77822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.58974457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54127 -0.62932 0.02755 0.06050 Iteration 1 RMS(Cart)= 0.00561707 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63159 -0.00006 -0.00012 0.00013 0.00001 2.63161 R2 2.63821 0.00001 0.00000 -0.00007 -0.00007 2.63814 R3 2.05306 -0.00002 -0.00001 -0.00002 -0.00004 2.05303 R4 2.64817 -0.00004 0.00007 -0.00017 -0.00010 2.64808 R5 2.05547 -0.00001 0.00004 -0.00004 -0.00001 2.05546 R6 2.65252 -0.00005 -0.00005 0.00010 0.00005 2.65257 R7 2.85631 0.00012 -0.00008 0.00040 0.00032 2.85662 R8 2.64516 0.00000 -0.00016 0.00006 -0.00009 2.64507 R9 2.86231 0.00009 -0.00032 0.00014 -0.00017 2.86213 R10 2.63147 -0.00007 0.00010 -0.00009 0.00000 2.63147 R11 2.05667 -0.00002 -0.00007 -0.00001 -0.00007 2.05660 R12 2.05319 -0.00002 -0.00004 0.00000 -0.00004 2.05315 R13 2.06966 -0.00004 -0.00012 0.00011 -0.00001 2.06965 R14 3.48807 -0.00028 -0.00078 -0.00060 -0.00138 3.48670 R15 2.07437 -0.00002 0.00032 -0.00019 0.00013 2.07450 R16 2.06763 -0.00014 -0.00023 -0.00009 -0.00033 2.06731 R17 2.72091 0.00004 0.00006 -0.00011 -0.00005 2.72087 R18 2.07435 -0.00005 -0.00001 0.00010 0.00009 2.07444 R19 3.19730 0.00011 0.00168 0.00007 0.00175 3.19905 R20 2.81942 -0.00061 -0.00141 0.00003 -0.00137 2.81804 A1 2.08753 0.00000 0.00004 0.00006 0.00010 2.08763 A2 2.09423 -0.00001 -0.00020 0.00004 -0.00015 2.09408 A3 2.10142 0.00001 0.00016 -0.00011 0.00005 2.10147 A4 2.11446 0.00000 0.00007 -0.00006 0.00002 2.11448 A5 2.09057 0.00001 -0.00033 0.00019 -0.00014 2.09043 A6 2.07815 0.00000 0.00025 -0.00013 0.00012 2.07828 A7 2.07989 0.00002 -0.00017 0.00006 -0.00011 2.07978 A8 2.07786 0.00002 -0.00015 -0.00011 -0.00026 2.07759 A9 2.12520 -0.00004 0.00028 0.00004 0.00032 2.12552 A10 2.08269 -0.00003 0.00017 -0.00010 0.00008 2.08276 A11 2.13284 -0.00013 -0.00097 -0.00046 -0.00143 2.13141 A12 2.06596 0.00016 0.00076 0.00054 0.00130 2.06726 A13 2.11399 0.00002 -0.00004 0.00008 0.00004 2.11403 A14 2.08030 -0.00004 -0.00003 -0.00011 -0.00015 2.08015 A15 2.08890 0.00002 0.00007 0.00004 0.00011 2.08901 A16 2.08775 -0.00001 -0.00007 -0.00005 -0.00012 2.08762 A17 2.10089 0.00001 0.00009 0.00001 0.00009 2.10098 A18 2.09455 0.00001 -0.00001 0.00004 0.00003 2.09458 A19 1.94649 0.00004 0.00000 0.00015 0.00014 1.94663 A20 1.97969 0.00020 0.00197 0.00089 0.00286 1.98255 A21 1.95709 -0.00009 -0.00083 -0.00024 -0.00106 1.95603 A22 1.86191 -0.00018 0.00025 -0.00113 -0.00088 1.86103 A23 1.88704 -0.00001 -0.00143 0.00023 -0.00121 1.88583 A24 1.82407 0.00003 -0.00005 0.00004 0.00000 1.82406 A25 1.93911 -0.00006 0.00076 -0.00051 0.00025 1.93936 A26 1.99779 0.00006 -0.00007 -0.00057 -0.00063 1.99716 A27 1.91554 0.00002 -0.00008 0.00013 0.00005 1.91560 A28 1.81823 0.00002 0.00037 0.00051 0.00088 1.81911 A29 1.88834 -0.00006 -0.00037 -0.00051 -0.00088 1.88746 A30 1.90003 0.00002 -0.00065 0.00097 0.00032 1.90035 A31 1.98954 0.00002 0.00015 -0.00134 -0.00118 1.98836 A32 1.62647 -0.00012 -0.00026 0.00022 -0.00004 1.62644 A33 1.86823 0.00004 0.00057 -0.00007 0.00051 1.86874 A34 1.91927 0.00010 0.00088 -0.00031 0.00057 1.91984 D1 0.00731 0.00001 -0.00086 0.00068 -0.00018 0.00713 D2 -3.13548 0.00001 -0.00071 0.00014 -0.00057 -3.13604 D3 -3.13842 0.00000 -0.00060 0.00021 -0.00039 -3.13881 D4 0.00198 0.00000 -0.00045 -0.00032 -0.00078 0.00120 D5 0.00269 -0.00001 0.00075 -0.00067 0.00008 0.00278 D6 -3.14084 0.00000 0.00103 -0.00045 0.00058 -3.14026 D7 -3.13475 0.00000 0.00050 -0.00020 0.00030 -3.13445 D8 0.00491 0.00001 0.00077 0.00002 0.00079 0.00570 D9 -0.01106 0.00000 0.00001 -0.00024 -0.00023 -0.01129 D10 3.10741 -0.00001 -0.00191 -0.00054 -0.00245 3.10496 D11 3.13172 0.00000 -0.00014 0.00029 0.00015 3.13187 D12 -0.03300 -0.00001 -0.00206 -0.00001 -0.00207 -0.03507 D13 0.00482 -0.00001 0.00094 -0.00020 0.00073 0.00555 D14 -3.07323 -0.00002 0.00163 0.00003 0.00165 -3.07158 D15 -3.11300 0.00000 0.00292 0.00011 0.00303 -3.10997 D16 0.09213 -0.00001 0.00361 0.00034 0.00395 0.09608 D17 0.59014 0.00004 0.00107 0.00421 0.00529 0.59543 D18 2.69284 -0.00003 0.00279 0.00348 0.00628 2.69912 D19 -1.52907 0.00008 0.00352 0.00398 0.00750 -1.52157 D20 -2.57520 0.00003 -0.00091 0.00390 0.00300 -2.57220 D21 -0.47250 -0.00003 0.00081 0.00317 0.00399 -0.46851 D22 1.58877 0.00008 0.00154 0.00367 0.00521 1.59399 D23 0.00509 0.00000 -0.00105 0.00021 -0.00084 0.00424 D24 -3.13571 0.00000 -0.00117 0.00029 -0.00088 -3.13659 D25 3.08558 0.00001 -0.00178 -0.00005 -0.00183 3.08375 D26 -0.05522 0.00000 -0.00190 0.00003 -0.00187 -0.05708 D27 -2.37469 -0.00008 -0.00719 -0.00460 -0.01179 -2.38647 D28 -0.32137 -0.00005 -0.00621 -0.00469 -0.01090 -0.33227 D29 1.82081 0.00003 -0.00716 -0.00373 -0.01089 1.80993 D30 0.82986 -0.00009 -0.00648 -0.00435 -0.01083 0.81903 D31 2.88318 -0.00006 -0.00551 -0.00444 -0.00994 2.87324 D32 -1.25782 0.00002 -0.00646 -0.00347 -0.00993 -1.26775 D33 -0.00890 0.00000 0.00020 0.00023 0.00043 -0.00847 D34 3.13462 0.00000 -0.00007 0.00002 -0.00006 3.13456 D35 3.13189 0.00001 0.00032 0.00015 0.00047 3.13236 D36 -0.00778 0.00000 0.00005 -0.00007 -0.00002 -0.00780 D37 0.90747 0.00000 -0.00332 -0.00244 -0.00576 0.90171 D38 -1.04748 -0.00007 -0.00427 -0.00218 -0.00645 -1.05393 D39 3.05738 0.00006 -0.00189 -0.00249 -0.00438 3.05300 D40 1.10242 -0.00002 -0.00284 -0.00222 -0.00507 1.09736 D41 -1.22936 -0.00002 -0.00343 -0.00269 -0.00611 -1.23547 D42 3.09887 -0.00009 -0.00438 -0.00242 -0.00680 3.09206 D43 1.00599 0.00008 0.00362 0.00466 0.00828 1.01428 D44 3.12706 0.00005 0.00478 0.00405 0.00884 3.13590 D45 -1.14457 0.00000 0.00426 0.00415 0.00841 -1.13616 D46 -1.20408 0.00003 0.00151 -0.00102 0.00050 -1.20358 D47 0.70571 0.00004 0.00221 -0.00106 0.00114 0.70685 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.025887 0.001800 NO RMS Displacement 0.005616 0.001200 NO Predicted change in Energy=-3.662428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.498895 2.278678 0.022575 2 6 0 -6.737761 1.696354 -0.233166 3 6 0 -7.890526 2.479546 -0.379415 4 6 0 -7.790945 3.873834 -0.251506 5 6 0 -6.543274 4.450858 0.012217 6 6 0 -5.400700 3.665917 0.144477 7 1 0 -9.272415 0.815668 -0.231575 8 1 0 -4.616925 1.653471 0.130007 9 1 0 -6.818148 0.615392 -0.323485 10 6 0 -9.202047 1.801397 -0.703674 11 6 0 -9.005804 4.776529 -0.308076 12 1 0 -6.469669 5.531738 0.115588 13 1 0 -4.440187 4.133422 0.342702 14 1 0 -8.809984 5.663111 -0.918323 15 8 0 -10.165119 4.177276 -0.916327 16 8 0 -10.583534 2.905544 1.325093 17 16 0 -10.682504 2.756346 -0.155365 18 1 0 -9.268035 5.109629 0.704507 19 1 0 -9.343215 1.671714 -1.784586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392585 0.000000 3 C 2.433484 1.401301 0.000000 4 C 2.805911 2.418874 1.403679 0.000000 5 C 2.410229 2.772243 2.419614 1.399710 0.000000 6 C 1.396043 2.410295 2.807342 2.431728 1.392516 7 H 4.055176 2.683297 2.167941 3.398167 4.552171 8 H 1.086414 2.152134 3.414436 3.892296 3.398540 9 H 2.150978 1.087704 2.151324 3.401318 3.859930 10 C 3.803758 2.510999 1.511661 2.547678 3.821154 11 C 4.318218 3.825847 2.554420 1.514576 2.504536 12 H 3.396095 3.860528 3.402901 2.151551 1.088304 13 H 2.159495 3.398495 3.893789 3.412923 2.152431 14 H 4.827317 4.527549 3.357217 2.164393 2.733759 15 O 5.124438 4.285845 2.888656 2.484103 3.748973 16 O 5.286120 4.322068 3.215449 3.349896 4.520546 17 S 5.208611 4.085416 2.814597 3.101473 4.475788 18 H 4.762954 4.351087 3.160657 2.150104 2.887484 19 H 4.291041 3.032474 2.176557 3.099872 4.334952 6 7 8 9 10 6 C 0.000000 7 H 4.822397 0.000000 8 H 2.159735 4.744075 0.000000 9 H 3.396153 2.464140 2.475610 0.000000 10 C 4.318105 1.095213 4.662644 2.689633 0.000000 11 C 3.799347 3.970561 5.404412 4.701185 3.007726 12 H 2.150539 5.497020 4.298119 4.948201 4.696012 13 H 1.086480 5.889628 2.495323 4.298261 5.404494 14 H 4.091643 4.917639 5.895588 5.459003 3.887495 15 O 4.907798 3.544886 6.184405 4.923484 2.572456 16 O 5.369710 2.917161 6.212595 4.705394 2.691383 17 S 5.367930 2.400081 6.171630 4.420994 1.845080 18 H 4.165839 4.394812 5.823049 5.220812 3.596071 19 H 4.820949 1.774731 5.099393 3.102675 1.097777 11 12 13 14 15 11 C 0.000000 12 H 2.679890 0.000000 13 H 4.656388 2.475008 0.000000 14 H 1.093972 2.561895 4.798464 0.000000 15 O 1.439821 4.068878 5.861904 2.010994 0.000000 16 O 2.942288 5.028288 6.341410 3.972728 2.610812 17 S 2.629787 5.052147 6.411780 3.540863 1.692865 18 H 1.097745 2.890649 4.938825 1.774747 2.073920 19 H 3.454533 5.173752 5.884304 4.118979 2.776192 16 17 18 19 16 O 0.000000 17 S 1.491245 0.000000 18 H 2.640768 2.877159 0.000000 19 H 3.568028 2.371598 4.245055 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 2.964556 -0.844776 0.137336 2 6 0 1.727509 -1.432417 -0.115028 3 6 0 0.570369 -0.654448 -0.254443 4 6 0 0.663690 0.739949 -0.123052 5 6 0 1.909599 1.322312 0.137243 6 6 0 3.056500 0.542583 0.262705 7 1 0 -0.802808 -2.325441 -0.105667 8 1 0 3.849981 -1.465974 0.239467 9 1 0 1.652012 -2.513505 -0.208033 10 6 0 -0.739142 -1.338078 -0.575298 11 6 0 -0.555761 1.636868 -0.172206 12 1 0 1.978367 2.403248 0.243328 13 1 0 4.015524 1.014211 0.458356 14 1 0 -0.366724 2.526079 -0.780765 15 8 0 -1.714602 1.033661 -0.777443 16 8 0 -2.117756 -0.246291 1.462094 17 16 0 -2.221991 -0.391873 -0.018363 18 1 0 -0.815507 1.965884 0.842351 19 1 0 -0.884051 -1.465456 -1.655988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1561525 0.7347004 0.6220972 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 706.1686688587 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000484 0.000281 Ang= -0.07 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=151355679. 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) = -858.249280578 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000031998 -0.000040756 0.000006865 2 6 0.000029879 -0.000009242 -0.000075529 3 6 0.000155995 0.000053679 0.000020147 4 6 0.000015133 -0.000012227 0.000051843 5 6 0.000069601 -0.000045229 -0.000011016 6 6 -0.000038860 0.000050752 -0.000011178 7 1 -0.000078039 0.000047321 0.000074475 8 1 -0.000004385 0.000003967 -0.000005995 9 1 -0.000008791 0.000000426 -0.000001176 10 6 -0.000160142 0.000057598 -0.000037755 11 6 -0.000148785 0.000002815 -0.000036259 12 1 -0.000018170 0.000003032 -0.000000209 13 1 -0.000005651 -0.000005188 0.000000195 14 1 0.000019709 -0.000000301 0.000056763 15 8 0.000004712 -0.000092263 0.000052252 16 8 0.000004681 -0.000013586 0.000133424 17 16 0.000145655 0.000057756 -0.000202979 18 1 -0.000014911 -0.000007640 -0.000043367 19 1 0.000064368 -0.000050911 0.000029498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202979 RMS 0.000063245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130317 RMS 0.000035320 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 1 2 3 4 5 6 7 DE= -5.75D-06 DEPred=-3.66D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1084D-01 Trust test= 1.57D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.00763 0.01430 0.01601 0.02051 Eigenvalues --- 0.02065 0.02083 0.02119 0.02134 0.02145 Eigenvalues --- 0.02163 0.04507 0.05657 0.06477 0.07362 Eigenvalues --- 0.08419 0.10154 0.11928 0.12366 0.12715 Eigenvalues --- 0.15993 0.15999 0.16014 0.16061 0.16919 Eigenvalues --- 0.19086 0.21983 0.22414 0.22658 0.23931 Eigenvalues --- 0.24632 0.25880 0.31449 0.32433 0.32604 Eigenvalues --- 0.32705 0.32833 0.33274 0.34780 0.34924 Eigenvalues --- 0.34961 0.35024 0.35121 0.40191 0.41071 Eigenvalues --- 0.42280 0.44459 0.45851 0.45927 0.47111 Eigenvalues --- 0.85361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.07070298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93505 -1.14760 0.16479 0.08565 -0.03789 Iteration 1 RMS(Cart)= 0.00524705 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 -0.00004 -0.00003 -0.00002 -0.00005 2.63156 R2 2.63814 0.00003 0.00005 -0.00005 0.00000 2.63814 R3 2.05303 -0.00001 -0.00005 0.00003 -0.00002 2.05301 R4 2.64808 -0.00002 -0.00015 0.00008 -0.00006 2.64801 R5 2.05546 0.00000 -0.00001 0.00000 0.00000 2.05546 R6 2.65257 -0.00003 0.00003 -0.00002 0.00001 2.65258 R7 2.85662 0.00006 0.00040 0.00016 0.00056 2.85718 R8 2.64507 0.00000 -0.00003 -0.00003 -0.00006 2.64501 R9 2.86213 0.00008 0.00014 -0.00011 0.00003 2.86216 R10 2.63147 -0.00004 -0.00011 0.00006 -0.00005 2.63142 R11 2.05660 0.00000 -0.00003 0.00001 -0.00002 2.05657 R12 2.05315 -0.00001 -0.00004 0.00001 -0.00003 2.05312 R13 2.06965 -0.00001 0.00003 -0.00002 0.00000 2.06966 R14 3.48670 -0.00013 -0.00108 -0.00006 -0.00114 3.48556 R15 2.07450 -0.00003 -0.00012 0.00014 0.00002 2.07451 R16 2.06731 -0.00003 -0.00027 0.00012 -0.00015 2.06716 R17 2.72087 -0.00006 -0.00014 -0.00021 -0.00036 2.72051 R18 2.07444 -0.00004 0.00000 -0.00006 -0.00006 2.07438 R19 3.19905 -0.00013 0.00056 -0.00012 0.00043 3.19949 R20 2.81804 0.00013 -0.00064 0.00028 -0.00037 2.81768 A1 2.08763 -0.00001 0.00008 -0.00006 0.00002 2.08766 A2 2.09408 0.00000 -0.00010 0.00007 -0.00003 2.09405 A3 2.10147 0.00000 0.00002 -0.00001 0.00001 2.10148 A4 2.11448 -0.00003 -0.00010 0.00002 -0.00008 2.11440 A5 2.09043 0.00002 0.00009 -0.00007 0.00002 2.09046 A6 2.07828 0.00001 0.00001 0.00005 0.00005 2.07833 A7 2.07978 0.00006 0.00009 0.00002 0.00011 2.07990 A8 2.07759 -0.00001 -0.00015 -0.00031 -0.00045 2.07714 A9 2.12552 -0.00005 0.00004 0.00028 0.00031 2.12583 A10 2.08276 -0.00003 -0.00003 -0.00005 -0.00008 2.08269 A11 2.13141 -0.00002 -0.00083 0.00005 -0.00079 2.13063 A12 2.06726 0.00005 0.00086 0.00004 0.00090 2.06816 A13 2.11403 0.00000 0.00001 0.00001 0.00002 2.11405 A14 2.08015 -0.00002 -0.00017 -0.00001 -0.00018 2.07997 A15 2.08901 0.00002 0.00016 0.00000 0.00016 2.08917 A16 2.08762 0.00001 -0.00004 0.00005 0.00001 2.08763 A17 2.10098 -0.00001 0.00005 -0.00009 -0.00004 2.10094 A18 2.09458 0.00000 -0.00001 0.00005 0.00003 2.09461 A19 1.94663 0.00003 0.00014 -0.00019 -0.00005 1.94658 A20 1.98255 0.00003 0.00192 0.00033 0.00223 1.98478 A21 1.95603 -0.00004 -0.00053 -0.00028 -0.00082 1.95521 A22 1.86103 -0.00008 -0.00143 -0.00022 -0.00164 1.85938 A23 1.88583 0.00001 -0.00042 -0.00010 -0.00052 1.88531 A24 1.82406 0.00004 0.00021 0.00050 0.00070 1.82476 A25 1.93936 -0.00002 -0.00018 0.00025 0.00008 1.93944 A26 1.99716 0.00001 -0.00043 -0.00043 -0.00087 1.99629 A27 1.91560 0.00002 0.00028 0.00004 0.00032 1.91592 A28 1.81911 0.00002 0.00069 0.00028 0.00098 1.82009 A29 1.88746 -0.00002 -0.00081 0.00038 -0.00043 1.88702 A30 1.90035 -0.00002 0.00043 -0.00049 -0.00005 1.90030 A31 1.98836 -0.00001 -0.00084 -0.00045 -0.00131 1.98705 A32 1.62644 0.00003 0.00012 0.00063 0.00073 1.62717 A33 1.86874 -0.00001 -0.00001 -0.00004 -0.00005 1.86869 A34 1.91984 0.00002 0.00030 -0.00022 0.00007 1.91991 D1 0.00713 0.00000 0.00015 -0.00085 -0.00070 0.00643 D2 -3.13604 0.00000 -0.00007 -0.00026 -0.00034 -3.13638 D3 -3.13881 0.00000 -0.00018 -0.00022 -0.00040 -3.13921 D4 0.00120 0.00000 -0.00040 0.00036 -0.00003 0.00117 D5 0.00278 0.00000 -0.00030 0.00036 0.00006 0.00283 D6 -3.14026 0.00000 0.00008 0.00036 0.00044 -3.13982 D7 -3.13445 0.00000 0.00002 -0.00027 -0.00025 -3.13470 D8 0.00570 0.00000 0.00041 -0.00027 0.00013 0.00583 D9 -0.01129 0.00001 -0.00002 0.00086 0.00084 -0.01045 D10 3.10496 0.00001 -0.00099 0.00045 -0.00054 3.10442 D11 3.13187 0.00000 0.00020 0.00028 0.00048 3.13235 D12 -0.03507 0.00001 -0.00077 -0.00013 -0.00090 -0.03597 D13 0.00555 -0.00001 0.00004 -0.00038 -0.00034 0.00522 D14 -3.07158 -0.00001 0.00010 -0.00107 -0.00096 -3.07254 D15 -3.10997 -0.00001 0.00105 0.00005 0.00109 -3.10888 D16 0.09608 -0.00001 0.00110 -0.00064 0.00047 0.09655 D17 0.59543 0.00007 0.00504 0.00359 0.00863 0.60406 D18 2.69912 0.00002 0.00465 0.00339 0.00805 2.70716 D19 -1.52157 0.00006 0.00586 0.00406 0.00992 -1.51165 D20 -2.57220 0.00008 0.00404 0.00317 0.00721 -2.56499 D21 -0.46851 0.00002 0.00366 0.00297 0.00663 -0.46188 D22 1.59399 0.00006 0.00486 0.00364 0.00850 1.60249 D23 0.00424 0.00000 -0.00020 -0.00009 -0.00029 0.00395 D24 -3.13659 0.00000 -0.00027 -0.00016 -0.00043 -3.13702 D25 3.08375 0.00000 -0.00032 0.00057 0.00025 3.08400 D26 -0.05708 0.00000 -0.00039 0.00050 0.00011 -0.05697 D27 -2.38647 -0.00003 -0.00654 -0.00232 -0.00886 -2.39534 D28 -0.33227 -0.00001 -0.00607 -0.00206 -0.00813 -0.34040 D29 1.80993 -0.00001 -0.00560 -0.00298 -0.00858 1.80135 D30 0.81903 -0.00003 -0.00646 -0.00300 -0.00945 0.80958 D31 2.87324 -0.00001 -0.00598 -0.00274 -0.00872 2.86452 D32 -1.26775 -0.00001 -0.00551 -0.00365 -0.00917 -1.27692 D33 -0.00847 0.00000 0.00033 0.00010 0.00044 -0.00803 D34 3.13456 0.00000 -0.00005 0.00011 0.00006 3.13462 D35 3.13236 0.00000 0.00040 0.00017 0.00057 3.13293 D36 -0.00780 0.00000 0.00002 0.00018 0.00020 -0.00760 D37 0.90171 0.00001 -0.00386 -0.00239 -0.00626 0.89546 D38 -1.05393 -0.00002 -0.00421 -0.00237 -0.00658 -1.06051 D39 3.05300 0.00002 -0.00347 -0.00258 -0.00606 3.04694 D40 1.09736 -0.00001 -0.00382 -0.00256 -0.00639 1.09097 D41 -1.23547 0.00001 -0.00445 -0.00257 -0.00703 -1.24250 D42 3.09206 -0.00002 -0.00480 -0.00255 -0.00735 3.08471 D43 1.01428 0.00002 0.00520 0.00204 0.00724 1.02151 D44 3.13590 0.00001 0.00521 0.00230 0.00751 -3.13978 D45 -1.13616 -0.00001 0.00481 0.00266 0.00747 -1.12869 D46 -1.20358 -0.00001 0.00008 -0.00005 0.00004 -1.20354 D47 0.70685 -0.00001 0.00017 0.00012 0.00029 0.70715 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.021766 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-1.629628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.497784 2.278931 0.020290 2 6 0 -6.737021 1.696680 -0.233673 3 6 0 -7.890010 2.479943 -0.377424 4 6 0 -7.790183 3.874247 -0.249832 5 6 0 -6.542005 4.451176 0.011515 6 6 0 -5.399315 3.666164 0.142059 7 1 0 -9.274725 0.818783 -0.222273 8 1 0 -4.615669 1.653679 0.126172 9 1 0 -6.817562 0.615748 -0.324194 10 6 0 -9.201895 1.801326 -0.700608 11 6 0 -9.005769 4.776065 -0.305186 12 1 0 -6.468249 5.532097 0.114226 13 1 0 -4.438413 4.133585 0.338503 14 1 0 -8.808478 5.666995 -0.908444 15 8 0 -10.161425 4.178516 -0.921575 16 8 0 -10.595051 2.908063 1.317804 17 16 0 -10.684364 2.758072 -0.162993 18 1 0 -9.272599 5.102319 0.708389 19 1 0 -9.339170 1.664035 -1.781089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392559 0.000000 3 C 2.433378 1.401267 0.000000 4 C 2.805904 2.418927 1.403683 0.000000 5 C 2.410212 2.772255 2.419535 1.399679 0.000000 6 C 1.396044 2.410290 2.807230 2.431693 1.392489 7 H 4.056619 2.685289 2.168170 3.397128 4.551560 8 H 1.086405 2.152085 3.414327 3.892279 3.398515 9 H 2.150968 1.087702 2.151326 3.401373 3.859941 10 C 3.803714 2.510893 1.511957 2.548162 3.821497 11 C 4.318284 3.825565 2.553882 1.514592 2.505192 12 H 3.396132 3.860530 3.402758 2.151399 1.088292 13 H 2.159459 3.398453 3.893662 3.412881 2.152413 14 H 4.827237 4.528758 3.358998 2.164403 2.731564 15 O 5.122995 4.284771 2.888005 2.483265 3.747693 16 O 5.297309 4.331158 3.220921 3.355336 4.529324 17 S 5.211888 4.088161 2.816336 3.103170 4.478414 18 H 4.763846 4.349140 3.157119 2.150327 2.892364 19 H 4.287110 3.027663 2.176246 3.103086 4.336556 6 7 8 9 10 6 C 0.000000 7 H 4.822771 0.000000 8 H 2.159733 4.746079 0.000000 9 H 3.396153 2.467643 2.475573 0.000000 10 C 4.318255 1.095216 4.662492 2.689299 0.000000 11 C 3.799792 3.967278 5.404474 4.700729 3.007308 12 H 2.150604 5.495895 4.298176 4.948204 4.696321 13 H 1.086464 5.890016 2.495283 4.298220 5.404622 14 H 4.090143 4.918677 5.895488 5.460787 3.891192 15 O 4.906273 3.544441 6.182878 4.922560 2.573044 16 O 5.380778 2.912077 6.224667 4.713841 2.690676 17 S 5.371166 2.398215 6.175140 4.423538 1.844479 18 H 4.169604 4.383471 5.824010 5.217543 3.589823 19 H 4.819697 1.774404 5.094037 3.095150 1.097786 11 12 13 14 15 11 C 0.000000 12 H 2.680764 0.000000 13 H 4.657022 2.475150 0.000000 14 H 1.093892 2.557483 4.796216 0.000000 15 O 1.439633 4.067507 5.860263 2.011520 0.000000 16 O 2.940977 5.036333 6.353355 3.969852 2.610919 17 S 2.628725 5.054472 6.415250 3.540689 1.693095 18 H 1.097713 2.898641 4.944150 1.774377 2.073694 19 H 3.460373 5.176515 5.882921 4.131203 2.781633 16 17 18 19 16 O 0.000000 17 S 1.491051 0.000000 18 H 2.633444 2.871913 0.000000 19 H 3.567630 2.371644 4.245437 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 2.966417 -0.844785 0.136390 2 6 0 1.728954 -1.432665 -0.113218 3 6 0 0.571458 -0.654849 -0.250164 4 6 0 0.664938 0.739667 -0.120123 5 6 0 1.911402 1.322256 0.136817 6 6 0 3.058548 0.542667 0.260599 7 1 0 -0.804286 -2.323188 -0.092253 8 1 0 3.852090 -1.465861 0.237011 9 1 0 1.653371 -2.513797 -0.205624 10 6 0 -0.738485 -1.339314 -0.568865 11 6 0 -0.555344 1.635544 -0.168145 12 1 0 1.980255 2.403316 0.241444 13 1 0 4.017993 1.014453 0.453699 14 1 0 -0.365192 2.528683 -0.770428 15 8 0 -1.710782 1.033526 -0.780581 16 8 0 -2.128020 -0.243669 1.458075 17 16 0 -2.223249 -0.391057 -0.022615 18 1 0 -0.819227 1.958383 0.847294 19 1 0 -0.879937 -1.475063 -1.649003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1593837 0.7337924 0.6212478 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 706.0907288003 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000334 0.000416 0.000120 Ang= 0.06 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=151355679. 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) = -858.249283566 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000009424 -0.000023464 -0.000002087 2 6 -0.000001096 -0.000028300 -0.000032586 3 6 0.000041999 0.000071638 -0.000005244 4 6 -0.000049326 -0.000056487 0.000010768 5 6 0.000029626 0.000006161 -0.000001398 6 6 -0.000018263 0.000032707 -0.000003098 7 1 -0.000026617 0.000010247 0.000062847 8 1 0.000003793 0.000002678 -0.000008051 9 1 -0.000005052 -0.000005081 -0.000002943 10 6 -0.000024356 -0.000067354 -0.000037408 11 6 0.000001796 0.000052700 0.000046200 12 1 -0.000000225 0.000007153 0.000003439 13 1 0.000002158 0.000001584 0.000006645 14 1 0.000003430 -0.000003173 -0.000020918 15 8 -0.000058363 -0.000151700 0.000080220 16 8 0.000045488 0.000033885 0.000363251 17 16 0.000044116 0.000141957 -0.000472980 18 1 -0.000018510 -0.000009929 0.000001383 19 1 0.000038824 -0.000015223 0.000011959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472980 RMS 0.000088910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365673 RMS 0.000043855 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 1 2 3 4 5 6 7 8 DE= -2.99D-06 DEPred=-1.63D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 8.4853D-01 1.0922D-01 Trust test= 1.83D+00 RLast= 3.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00656 0.01415 0.01598 0.02045 Eigenvalues --- 0.02063 0.02081 0.02102 0.02132 0.02138 Eigenvalues --- 0.02149 0.04423 0.05667 0.06512 0.07289 Eigenvalues --- 0.08445 0.10119 0.11672 0.12455 0.12657 Eigenvalues --- 0.15978 0.15994 0.16000 0.16067 0.17383 Eigenvalues --- 0.19033 0.21999 0.22563 0.23041 0.24260 Eigenvalues --- 0.24548 0.26221 0.31108 0.31867 0.32450 Eigenvalues --- 0.32603 0.32720 0.33185 0.34813 0.34930 Eigenvalues --- 0.34965 0.35013 0.36039 0.40173 0.41076 Eigenvalues --- 0.42242 0.44425 0.45868 0.46301 0.46882 Eigenvalues --- 0.90565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.13298943D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12284 -1.48910 0.20978 0.21401 -0.05753 Iteration 1 RMS(Cart)= 0.00404776 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 0.00000 -0.00002 -0.00002 -0.00003 2.63152 R2 2.63814 0.00003 -0.00001 0.00010 0.00009 2.63824 R3 2.05301 0.00000 0.00000 -0.00001 0.00000 2.05301 R4 2.64801 0.00000 -0.00003 0.00003 0.00000 2.64801 R5 2.05546 0.00001 -0.00002 0.00004 0.00002 2.05548 R6 2.65258 -0.00002 -0.00002 -0.00004 -0.00006 2.65252 R7 2.85718 0.00001 0.00054 -0.00007 0.00047 2.85766 R8 2.64501 0.00002 0.00003 0.00005 0.00007 2.64508 R9 2.86216 0.00002 0.00012 -0.00017 -0.00005 2.86212 R10 2.63142 -0.00001 -0.00008 -0.00001 -0.00008 2.63134 R11 2.05657 0.00001 0.00001 0.00001 0.00001 2.05659 R12 2.05312 0.00000 -0.00001 0.00001 0.00001 2.05313 R13 2.06966 0.00002 0.00003 0.00005 0.00008 2.06973 R14 3.48556 0.00000 -0.00058 0.00018 -0.00040 3.48516 R15 2.07451 -0.00001 -0.00006 0.00003 -0.00003 2.07448 R16 2.06716 0.00001 0.00001 -0.00006 -0.00005 2.06711 R17 2.72051 0.00000 -0.00037 0.00022 -0.00014 2.72037 R18 2.07438 0.00000 -0.00009 0.00008 -0.00001 2.07437 R19 3.19949 -0.00018 -0.00053 -0.00021 -0.00074 3.19874 R20 2.81768 0.00037 0.00040 0.00014 0.00054 2.81822 A1 2.08766 0.00000 -0.00003 0.00005 0.00002 2.08768 A2 2.09405 0.00000 0.00010 -0.00007 0.00002 2.09407 A3 2.10148 0.00000 -0.00007 0.00003 -0.00004 2.10143 A4 2.11440 -0.00002 -0.00007 -0.00002 -0.00009 2.11430 A5 2.09046 0.00002 0.00013 -0.00004 0.00009 2.09055 A6 2.07833 0.00001 -0.00006 0.00006 0.00000 2.07834 A7 2.07990 0.00003 0.00015 -0.00003 0.00012 2.08002 A8 2.07714 -0.00003 -0.00038 -0.00027 -0.00064 2.07650 A9 2.12583 0.00000 0.00021 0.00030 0.00051 2.12634 A10 2.08269 -0.00001 -0.00014 0.00009 -0.00005 2.08263 A11 2.13063 0.00002 -0.00013 -0.00004 -0.00017 2.13045 A12 2.06816 -0.00001 0.00034 -0.00006 0.00028 2.06844 A13 2.11405 -0.00001 0.00004 -0.00006 -0.00001 2.11404 A14 2.07997 0.00000 -0.00014 0.00009 -0.00005 2.07992 A15 2.08917 0.00000 0.00009 -0.00003 0.00006 2.08923 A16 2.08763 0.00001 0.00005 -0.00003 0.00002 2.08765 A17 2.10094 0.00000 -0.00011 0.00007 -0.00004 2.10090 A18 2.09461 0.00000 0.00006 -0.00004 0.00002 2.09463 A19 1.94658 0.00002 -0.00013 -0.00009 -0.00022 1.94636 A20 1.98478 -0.00005 0.00097 0.00023 0.00119 1.98598 A21 1.95521 -0.00001 -0.00033 -0.00017 -0.00051 1.95470 A22 1.85938 0.00000 -0.00150 0.00002 -0.00148 1.85790 A23 1.88531 0.00001 0.00012 -0.00010 0.00003 1.88534 A24 1.82476 0.00003 0.00084 0.00012 0.00097 1.82573 A25 1.93944 0.00000 -0.00025 0.00006 -0.00018 1.93925 A26 1.99629 -0.00002 -0.00069 -0.00023 -0.00092 1.99537 A27 1.91592 0.00001 0.00030 0.00030 0.00060 1.91652 A28 1.82009 0.00000 0.00065 -0.00037 0.00029 1.82038 A29 1.88702 0.00001 -0.00007 0.00024 0.00017 1.88719 A30 1.90030 -0.00001 0.00009 -0.00001 0.00008 1.90038 A31 1.98705 -0.00001 -0.00104 0.00031 -0.00073 1.98632 A32 1.62717 0.00006 0.00097 0.00021 0.00118 1.62834 A33 1.86869 -0.00003 -0.00026 -0.00031 -0.00057 1.86812 A34 1.91991 -0.00002 -0.00026 0.00002 -0.00024 1.91967 D1 0.00643 0.00000 -0.00044 0.00042 -0.00002 0.00641 D2 -3.13638 0.00000 -0.00001 0.00017 0.00016 -3.13622 D3 -3.13921 0.00000 -0.00011 0.00010 -0.00001 -3.13922 D4 0.00117 0.00000 0.00032 -0.00015 0.00017 0.00134 D5 0.00283 0.00000 -0.00018 -0.00046 -0.00064 0.00219 D6 -3.13982 -0.00001 -0.00001 -0.00028 -0.00030 -3.14012 D7 -3.13470 0.00000 -0.00051 -0.00014 -0.00065 -3.13535 D8 0.00583 -0.00001 -0.00034 0.00004 -0.00031 0.00552 D9 -0.01045 0.00000 0.00095 -0.00017 0.00077 -0.00968 D10 3.10442 0.00000 0.00064 -0.00021 0.00042 3.10484 D11 3.13235 0.00000 0.00052 0.00007 0.00059 3.13294 D12 -0.03597 0.00001 0.00021 0.00003 0.00024 -0.03573 D13 0.00522 0.00000 -0.00083 -0.00002 -0.00085 0.00436 D14 -3.07254 0.00001 -0.00197 0.00013 -0.00184 -3.07438 D15 -3.10888 0.00000 -0.00050 0.00003 -0.00047 -3.10935 D16 0.09655 0.00000 -0.00164 0.00018 -0.00146 0.09509 D17 0.60406 0.00005 0.00744 0.00095 0.00839 0.61244 D18 2.70716 0.00003 0.00608 0.00106 0.00714 2.71431 D19 -1.51165 0.00003 0.00761 0.00126 0.00887 -1.50279 D20 -2.56499 0.00006 0.00712 0.00090 0.00802 -2.55697 D21 -0.46188 0.00004 0.00577 0.00101 0.00678 -0.45511 D22 1.60249 0.00003 0.00729 0.00121 0.00850 1.61099 D23 0.00395 0.00000 0.00023 -0.00003 0.00020 0.00415 D24 -3.13702 0.00001 0.00013 -0.00004 0.00009 -3.13692 D25 3.08400 -0.00001 0.00131 -0.00017 0.00114 3.08513 D26 -0.05697 0.00000 0.00122 -0.00019 0.00103 -0.05594 D27 -2.39534 0.00001 -0.00395 -0.00029 -0.00424 -2.39958 D28 -0.34040 0.00000 -0.00375 -0.00087 -0.00462 -0.34503 D29 1.80135 -0.00002 -0.00390 -0.00082 -0.00472 1.79662 D30 0.80958 0.00001 -0.00506 -0.00014 -0.00521 0.80437 D31 2.86452 0.00001 -0.00486 -0.00073 -0.00559 2.85892 D32 -1.27692 -0.00001 -0.00502 -0.00068 -0.00569 -1.28261 D33 -0.00803 0.00000 0.00028 0.00027 0.00056 -0.00748 D34 3.13462 0.00000 0.00012 0.00009 0.00021 3.13483 D35 3.13293 0.00000 0.00038 0.00029 0.00066 3.13359 D36 -0.00760 0.00000 0.00021 0.00011 0.00032 -0.00728 D37 0.89546 -0.00001 -0.00423 -0.00132 -0.00555 0.88990 D38 -1.06051 0.00000 -0.00425 -0.00136 -0.00561 -1.06613 D39 3.04694 -0.00001 -0.00485 -0.00128 -0.00613 3.04081 D40 1.09097 -0.00001 -0.00487 -0.00132 -0.00619 1.08478 D41 -1.24250 0.00001 -0.00496 -0.00133 -0.00630 -1.24880 D42 3.08471 0.00002 -0.00498 -0.00137 -0.00635 3.07836 D43 1.02151 0.00000 0.00414 0.00056 0.00470 1.02622 D44 -3.13978 -0.00001 0.00389 0.00025 0.00414 -3.13564 D45 -1.12869 0.00000 0.00417 0.00035 0.00451 -1.12417 D46 -1.20354 -0.00002 -0.00034 0.00046 0.00012 -1.20342 D47 0.70715 -0.00003 -0.00027 0.00021 -0.00006 0.70709 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017013 0.001800 NO RMS Displacement 0.004048 0.001200 NO Predicted change in Energy=-6.005834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.496956 2.279170 0.017757 2 6 0 -6.736395 1.696927 -0.235145 3 6 0 -7.889694 2.480191 -0.376371 4 6 0 -7.789894 3.874416 -0.248259 5 6 0 -6.541457 4.451312 0.012134 6 6 0 -5.398603 3.666335 0.140964 7 1 0 -9.276520 0.821430 -0.213270 8 1 0 -4.614539 1.654024 0.121707 9 1 0 -6.816935 0.616065 -0.326643 10 6 0 -9.201809 1.800729 -0.698015 11 6 0 -9.005627 4.776011 -0.303317 12 1 0 -6.467730 5.532194 0.115343 13 1 0 -4.437551 4.133675 0.336881 14 1 0 -8.806928 5.669182 -0.902738 15 8 0 -10.158604 4.179481 -0.925509 16 8 0 -10.602819 2.910799 1.312420 17 16 0 -10.685526 2.759897 -0.168955 18 1 0 -9.275948 5.098309 0.710595 19 1 0 -9.336151 1.656277 -1.777916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392543 0.000000 3 C 2.433299 1.401266 0.000000 4 C 2.805912 2.418985 1.403651 0.000000 5 C 2.410231 2.772324 2.419503 1.399717 0.000000 6 C 1.396094 2.410334 2.807153 2.431680 1.392445 7 H 4.057522 2.686859 2.168266 3.395880 4.550540 8 H 1.086404 2.152082 3.414276 3.892287 3.398506 9 H 2.151017 1.087714 2.151338 3.401418 3.860023 10 C 3.803573 2.510635 1.512206 2.548717 3.821959 11 C 4.318342 3.825548 2.553709 1.514566 2.505409 12 H 3.396187 3.860608 3.402718 2.151407 1.088298 13 H 2.159484 3.398476 3.893589 3.412889 2.152389 14 H 4.826532 4.528973 3.359768 2.164229 2.729937 15 O 5.121708 4.283829 2.887402 2.482442 3.746574 16 O 5.305181 4.337935 3.224668 3.358098 4.534157 17 S 5.214137 4.090223 2.817434 3.103728 4.479619 18 H 4.765327 4.348925 3.155588 2.150737 2.895495 19 H 4.283907 3.023331 2.176098 3.106590 4.338988 6 7 8 9 10 6 C 0.000000 7 H 4.822572 0.000000 8 H 2.159751 4.747577 0.000000 9 H 3.396243 2.470746 2.475666 0.000000 10 C 4.318419 1.095256 4.662243 2.688675 0.000000 11 C 3.799920 3.964871 5.404545 4.700646 3.007753 12 H 2.150609 5.494414 4.298204 4.948295 4.696868 13 H 1.086468 5.889759 2.495255 4.298292 5.404795 14 H 4.088691 4.919002 5.894668 5.461314 3.893941 15 O 4.904925 3.544272 6.181525 4.921720 2.574038 16 O 5.387672 2.907278 6.233521 4.720726 2.690155 17 S 5.373010 2.396856 6.177728 4.425707 1.844268 18 H 4.172389 4.375525 5.825686 5.216620 3.586602 19 H 4.819411 1.774441 5.089420 3.087829 1.097770 11 12 13 14 15 11 C 0.000000 12 H 2.681047 0.000000 13 H 4.657228 2.475189 0.000000 14 H 1.093866 2.554820 4.794361 0.000000 15 O 1.439557 4.066418 5.858854 2.011655 0.000000 16 O 2.939497 5.040205 6.360632 3.967471 2.610595 17 S 2.627704 5.055320 6.417191 3.539987 1.692702 18 H 1.097710 2.903217 4.947754 1.774463 2.073683 19 H 3.466472 5.180252 5.882700 4.141186 2.787398 16 17 18 19 16 O 0.000000 17 S 1.491336 0.000000 18 H 2.628303 2.868569 0.000000 19 H 3.567695 2.372245 4.247811 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 2.967901 -0.844270 0.135217 2 6 0 1.730295 -1.432731 -0.112205 3 6 0 0.572248 -0.655364 -0.247017 4 6 0 0.665399 0.739239 -0.118008 5 6 0 1.912068 1.322393 0.136856 6 6 0 3.059618 0.543269 0.259321 7 1 0 -0.805091 -2.321500 -0.078792 8 1 0 3.854065 -1.464901 0.234234 9 1 0 1.654948 -2.513911 -0.204382 10 6 0 -0.737861 -1.341356 -0.562923 11 6 0 -0.555275 1.634526 -0.166231 12 1 0 1.980660 2.403545 0.240778 13 1 0 4.019166 1.015432 0.451005 14 1 0 -0.364172 2.529303 -0.765727 15 8 0 -1.708153 1.032588 -0.783375 16 8 0 -2.134795 -0.240563 1.455435 17 16 0 -2.223957 -0.390461 -0.025667 18 1 0 -0.822312 1.954426 0.849310 19 1 0 -0.876728 -1.485462 -1.642297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1615664 0.7332400 0.6207160 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 706.0443279956 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000489 0.000284 0.000028 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.249284999 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000001200 -0.000000768 0.000010899 2 6 0.000010287 -0.000010578 -0.000012474 3 6 -0.000051634 0.000042550 -0.000001152 4 6 -0.000027452 -0.000030202 0.000001313 5 6 0.000000174 0.000010510 0.000003039 6 6 0.000006660 -0.000000016 -0.000010094 7 1 0.000002607 0.000001835 0.000010299 8 1 0.000003622 0.000000054 -0.000000330 9 1 0.000003430 0.000000750 0.000000542 10 6 0.000037037 -0.000049376 0.000000511 11 6 0.000101188 0.000052100 0.000041372 12 1 0.000002467 -0.000000530 -0.000001188 13 1 0.000001480 0.000000686 -0.000000607 14 1 -0.000007452 0.000002884 -0.000017789 15 8 -0.000083853 -0.000107550 0.000027327 16 8 0.000017646 0.000016144 0.000133376 17 16 -0.000007643 0.000088634 -0.000177682 18 1 -0.000014943 -0.000015718 -0.000001627 19 1 0.000007579 -0.000001409 -0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177682 RMS 0.000042647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133832 RMS 0.000019271 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 1 2 3 4 5 6 7 8 9 DE= -1.43D-06 DEPred=-6.01D-07 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6716D-02 Trust test= 2.39D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00590 0.01408 0.01595 0.01949 Eigenvalues --- 0.02059 0.02072 0.02086 0.02125 0.02142 Eigenvalues --- 0.02148 0.04325 0.05698 0.06413 0.07405 Eigenvalues --- 0.08238 0.10173 0.11723 0.12504 0.12750 Eigenvalues --- 0.15976 0.15995 0.16000 0.16076 0.17594 Eigenvalues --- 0.19012 0.21996 0.22587 0.23297 0.23943 Eigenvalues --- 0.24561 0.25729 0.30973 0.31543 0.32446 Eigenvalues --- 0.32638 0.32761 0.33227 0.34726 0.34897 Eigenvalues --- 0.34972 0.35004 0.35404 0.40176 0.41078 Eigenvalues --- 0.42274 0.44399 0.45865 0.46167 0.47220 Eigenvalues --- 0.77734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.94588302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33014 -0.42256 0.00613 0.12290 -0.03660 Iteration 1 RMS(Cart)= 0.00070105 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R2 2.63824 0.00000 0.00003 -0.00002 0.00000 2.63824 R3 2.05301 0.00000 0.00001 0.00000 0.00001 2.05301 R4 2.64801 0.00002 0.00001 0.00005 0.00006 2.64807 R5 2.05548 0.00000 0.00001 -0.00001 0.00000 2.05548 R6 2.65252 -0.00002 -0.00001 -0.00005 -0.00006 2.65246 R7 2.85766 -0.00002 0.00005 -0.00003 0.00002 2.85768 R8 2.64508 0.00001 0.00002 0.00003 0.00005 2.64513 R9 2.86212 -0.00002 -0.00004 -0.00004 -0.00008 2.86203 R10 2.63134 0.00000 0.00000 0.00000 -0.00001 2.63133 R11 2.05659 0.00000 0.00001 -0.00001 0.00000 2.05658 R12 2.05313 0.00000 0.00001 0.00000 0.00000 2.05313 R13 2.06973 0.00000 0.00003 -0.00002 0.00000 2.06974 R14 3.48516 0.00003 0.00008 0.00007 0.00014 3.48530 R15 2.07448 0.00001 0.00000 0.00001 0.00002 2.07450 R16 2.06711 0.00001 0.00003 -0.00001 0.00002 2.06713 R17 2.72037 0.00007 0.00000 0.00021 0.00020 2.72057 R18 2.07437 0.00000 0.00001 -0.00003 -0.00002 2.07435 R19 3.19874 -0.00009 -0.00027 -0.00018 -0.00045 3.19830 R20 2.81822 0.00013 0.00026 0.00002 0.00027 2.81849 A1 2.08768 0.00000 0.00000 0.00000 0.00000 2.08767 A2 2.09407 0.00000 0.00001 0.00001 0.00002 2.09409 A3 2.10143 0.00000 -0.00001 0.00000 -0.00001 2.10142 A4 2.11430 0.00000 -0.00002 0.00005 0.00003 2.11433 A5 2.09055 0.00000 0.00001 -0.00004 -0.00003 2.09052 A6 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A7 2.08002 -0.00001 0.00003 -0.00006 -0.00003 2.07999 A8 2.07650 -0.00002 -0.00016 -0.00003 -0.00019 2.07630 A9 2.12634 0.00002 0.00014 0.00008 0.00022 2.12657 A10 2.08263 0.00000 0.00000 0.00002 0.00001 2.08265 A11 2.13045 0.00000 0.00006 -0.00004 0.00002 2.13048 A12 2.06844 -0.00001 -0.00005 0.00003 -0.00002 2.06842 A13 2.11404 0.00000 -0.00001 0.00003 0.00002 2.11405 A14 2.07992 0.00000 0.00002 -0.00001 0.00001 2.07992 A15 2.08923 0.00000 -0.00001 -0.00001 -0.00002 2.08921 A16 2.08765 0.00000 0.00001 -0.00003 -0.00002 2.08763 A17 2.10090 0.00000 -0.00001 0.00001 0.00000 2.10090 A18 2.09463 0.00000 0.00000 0.00002 0.00002 2.09465 A19 1.94636 0.00000 -0.00007 0.00002 -0.00006 1.94631 A20 1.98598 -0.00003 0.00004 0.00000 0.00004 1.98602 A21 1.95470 0.00000 -0.00007 -0.00002 -0.00009 1.95461 A22 1.85790 0.00002 -0.00016 -0.00003 -0.00020 1.85770 A23 1.88534 0.00000 0.00009 -0.00001 0.00008 1.88542 A24 1.82573 0.00001 0.00019 0.00005 0.00024 1.82597 A25 1.93925 0.00001 0.00000 0.00008 0.00008 1.93934 A26 1.99537 -0.00001 -0.00022 -0.00001 -0.00023 1.99514 A27 1.91652 0.00001 0.00014 0.00001 0.00015 1.91666 A28 1.82038 0.00000 -0.00004 0.00001 -0.00003 1.82034 A29 1.88719 0.00001 0.00018 0.00002 0.00021 1.88740 A30 1.90038 -0.00001 -0.00004 -0.00012 -0.00016 1.90022 A31 1.98632 0.00000 -0.00010 0.00007 -0.00003 1.98629 A32 1.62834 0.00002 0.00027 0.00002 0.00029 1.62863 A33 1.86812 -0.00001 -0.00019 0.00000 -0.00019 1.86793 A34 1.91967 -0.00001 -0.00016 0.00006 -0.00010 1.91957 D1 0.00641 0.00000 0.00001 -0.00021 -0.00021 0.00620 D2 -3.13622 0.00000 0.00006 -0.00013 -0.00007 -3.13629 D3 -3.13922 0.00000 0.00003 -0.00009 -0.00006 -3.13928 D4 0.00134 0.00000 0.00008 -0.00001 0.00008 0.00141 D5 0.00219 0.00000 -0.00016 0.00023 0.00007 0.00226 D6 -3.14012 0.00000 -0.00011 0.00013 0.00002 -3.14010 D7 -3.13535 0.00000 -0.00018 0.00010 -0.00008 -3.13543 D8 0.00552 0.00000 -0.00013 0.00000 -0.00013 0.00540 D9 -0.00968 0.00000 0.00018 0.00008 0.00027 -0.00941 D10 3.10484 0.00000 0.00023 -0.00002 0.00021 3.10505 D11 3.13294 0.00000 0.00013 0.00001 0.00014 3.13307 D12 -0.03573 0.00000 0.00017 -0.00010 0.00008 -0.03565 D13 0.00436 0.00000 -0.00022 0.00003 -0.00019 0.00417 D14 -3.07438 0.00000 -0.00044 -0.00006 -0.00050 -3.07488 D15 -3.10935 0.00000 -0.00026 0.00014 -0.00012 -3.10948 D16 0.09509 0.00001 -0.00048 0.00005 -0.00043 0.09465 D17 0.61244 0.00001 0.00147 0.00019 0.00165 0.61410 D18 2.71431 0.00001 0.00122 0.00016 0.00138 2.71569 D19 -1.50279 0.00001 0.00145 0.00021 0.00165 -1.50113 D20 -2.55697 0.00001 0.00151 0.00007 0.00159 -2.55538 D21 -0.45511 0.00001 0.00127 0.00005 0.00132 -0.45379 D22 1.61099 0.00000 0.00149 0.00010 0.00159 1.61257 D23 0.00415 0.00000 0.00008 -0.00001 0.00007 0.00422 D24 -3.13692 0.00000 0.00006 -0.00008 -0.00001 -3.13693 D25 3.08513 0.00000 0.00029 0.00007 0.00036 3.08550 D26 -0.05594 0.00000 0.00028 0.00001 0.00029 -0.05565 D27 -2.39958 0.00001 -0.00028 -0.00008 -0.00036 -2.39993 D28 -0.34503 0.00001 -0.00048 -0.00001 -0.00049 -0.34552 D29 1.79662 -0.00001 -0.00059 -0.00017 -0.00076 1.79586 D30 0.80437 0.00001 -0.00049 -0.00017 -0.00066 0.80371 D31 2.85892 0.00001 -0.00070 -0.00010 -0.00080 2.85812 D32 -1.28261 -0.00001 -0.00081 -0.00026 -0.00107 -1.28368 D33 -0.00748 0.00000 0.00011 -0.00012 0.00000 -0.00748 D34 3.13483 0.00000 0.00007 -0.00002 0.00005 3.13488 D35 3.13359 0.00000 0.00013 -0.00005 0.00007 3.13367 D36 -0.00728 0.00000 0.00008 0.00005 0.00012 -0.00716 D37 0.88990 0.00000 -0.00092 -0.00010 -0.00102 0.88889 D38 -1.06613 0.00000 -0.00081 -0.00017 -0.00098 -1.06710 D39 3.04081 -0.00001 -0.00110 -0.00010 -0.00120 3.03960 D40 1.08478 0.00000 -0.00100 -0.00017 -0.00116 1.08361 D41 -1.24880 0.00001 -0.00099 -0.00010 -0.00109 -1.24989 D42 3.07836 0.00001 -0.00088 -0.00017 -0.00105 3.07731 D43 1.02622 -0.00001 0.00064 -0.00001 0.00062 1.02684 D44 -3.13564 0.00000 0.00048 0.00009 0.00057 -3.13507 D45 -1.12417 0.00000 0.00065 0.00007 0.00072 -1.12345 D46 -1.20342 0.00000 -0.00005 0.00010 0.00004 -1.20338 D47 0.70709 -0.00001 -0.00018 0.00012 -0.00007 0.70702 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003139 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-7.551803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.496845 2.279208 0.017337 2 6 0 -6.736309 1.697005 -0.235525 3 6 0 -7.889722 2.480258 -0.376217 4 6 0 -7.789898 3.874433 -0.247915 5 6 0 -6.541399 4.451313 0.012361 6 6 0 -5.398494 3.666351 0.140808 7 1 0 -9.276758 0.821858 -0.211609 8 1 0 -4.614371 1.654072 0.120917 9 1 0 -6.816808 0.616164 -0.327292 10 6 0 -9.201781 1.800530 -0.697581 11 6 0 -9.005538 4.776078 -0.303016 12 1 0 -6.467655 5.532178 0.115709 13 1 0 -4.437416 4.133665 0.336679 14 1 0 -8.806675 5.669528 -0.901985 15 8 0 -10.158184 4.179597 -0.926117 16 8 0 -10.603970 2.911401 1.311571 17 16 0 -10.685721 2.760301 -0.169981 18 1 0 -9.276565 5.097710 0.710907 19 1 0 -9.335578 1.654773 -1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.433345 1.401299 0.000000 4 C 2.805921 2.418966 1.403621 0.000000 5 C 2.410219 2.772300 2.419509 1.399744 0.000000 6 C 1.396096 2.410332 2.807196 2.431711 1.392442 7 H 4.057589 2.687068 2.168238 3.395628 4.550307 8 H 1.086409 2.152096 3.414330 3.892301 3.398496 9 H 2.150997 1.087713 2.151369 3.401401 3.859998 10 C 3.803524 2.510531 1.512218 2.548860 3.822080 11 C 4.318323 3.825525 2.553662 1.514523 2.505378 12 H 3.396169 3.860581 3.402717 2.151433 1.088296 13 H 2.159486 3.398476 3.893635 3.412929 2.152400 14 H 4.826427 4.528964 3.359863 2.164257 2.729753 15 O 5.121491 4.283620 2.887224 2.482310 3.746425 16 O 5.306358 4.339016 3.225160 3.358337 4.534728 17 S 5.214497 4.090568 2.817547 3.103733 4.479752 18 H 4.765635 4.348957 3.155349 2.150796 2.896020 19 H 4.283318 3.022467 2.176050 3.107297 4.339500 6 7 8 9 10 6 C 0.000000 7 H 4.822476 0.000000 8 H 2.159748 4.747737 0.000000 9 H 3.396230 2.471244 2.475656 0.000000 10 C 4.318470 1.095258 4.662158 2.688482 0.000000 11 C 3.799900 3.964564 5.404534 4.700640 3.008002 12 H 2.150592 5.494116 4.298185 4.948268 4.697029 13 H 1.086470 5.889645 2.495245 4.298276 5.404848 14 H 4.088500 4.919096 5.894542 5.461349 3.894488 15 O 4.904732 3.544270 6.181296 4.921529 2.574276 16 O 5.388656 2.906503 6.234888 4.721926 2.690141 17 S 5.373294 2.396764 6.178160 4.426123 1.844343 18 H 4.172917 4.374237 5.826044 5.216563 3.586200 19 H 4.819392 1.774502 5.088550 3.086370 1.097779 11 12 13 14 15 11 C 0.000000 12 H 2.681020 0.000000 13 H 4.657214 2.475184 0.000000 14 H 1.093876 2.554522 4.794120 0.000000 15 O 1.439665 4.066310 5.858664 2.011728 0.000000 16 O 2.939199 5.040601 6.361661 3.967034 2.610420 17 S 2.627559 5.055393 6.417488 3.539808 1.692465 18 H 1.097699 2.903962 4.948413 1.774596 2.073651 19 H 3.467741 5.181028 5.882700 4.142985 2.788562 16 17 18 19 16 O 0.000000 17 S 1.491480 0.000000 18 H 2.627308 2.867955 0.000000 19 H 3.567853 2.372514 4.248399 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 2.968145 -0.844126 0.135058 2 6 0 1.730535 -1.432695 -0.112084 3 6 0 0.572315 -0.655452 -0.246475 4 6 0 0.665406 0.739140 -0.117640 5 6 0 1.912116 1.322427 0.136867 6 6 0 3.059776 0.543429 0.259065 7 1 0 -0.805104 -2.321281 -0.076216 8 1 0 3.854413 -1.464661 0.233799 9 1 0 1.655294 -2.513881 -0.204249 10 6 0 -0.737713 -1.341879 -0.561831 11 6 0 -0.555240 1.634382 -0.166045 12 1 0 1.980659 2.403593 0.240647 13 1 0 4.019332 1.015678 0.450512 14 1 0 -0.364076 2.529299 -0.765333 15 8 0 -1.707796 1.032260 -0.783863 16 8 0 -2.135763 -0.239870 1.455071 17 16 0 -2.224067 -0.390344 -0.026169 18 1 0 -0.822927 1.953855 0.849446 19 1 0 -0.876095 -1.487573 -1.641063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619157 0.7331603 0.6206401 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 706.0369394230 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000042 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.249285131 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 -0.000002171 -0.000002983 -0.000006105 2 6 0.000007193 0.000000798 0.000006005 3 6 -0.000019485 0.000005215 -0.000000921 4 6 -0.000002361 -0.000000616 -0.000006029 5 6 0.000001157 0.000001724 -0.000003008 6 6 -0.000000347 0.000002712 0.000003620 7 1 0.000001702 0.000000651 -0.000000675 8 1 -0.000000348 -0.000000278 0.000000277 9 1 0.000000938 -0.000000227 0.000001685 10 6 0.000016184 -0.000013388 0.000003478 11 6 0.000054008 0.000021690 0.000025313 12 1 -0.000000559 0.000000116 -0.000002967 13 1 -0.000000717 0.000001469 -0.000002397 14 1 -0.000007594 -0.000005729 -0.000001850 15 8 -0.000044542 -0.000048754 0.000000912 16 8 0.000001772 -0.000000704 0.000005067 17 16 0.000002175 0.000040634 -0.000019778 18 1 -0.000005148 -0.000002376 -0.000003635 19 1 -0.000001855 0.000000045 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054008 RMS 0.000014334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039423 RMS 0.000006032 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.32D-07 DEPred=-7.55D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00625 0.01422 0.01595 0.01970 Eigenvalues --- 0.02061 0.02072 0.02086 0.02125 0.02148 Eigenvalues --- 0.02173 0.04336 0.05720 0.06320 0.07251 Eigenvalues --- 0.07947 0.10161 0.11809 0.12344 0.12569 Eigenvalues --- 0.15910 0.15994 0.16001 0.16002 0.16331 Eigenvalues --- 0.19016 0.21401 0.22025 0.22615 0.23746 Eigenvalues --- 0.24596 0.25267 0.29195 0.31516 0.32462 Eigenvalues --- 0.32470 0.32667 0.32797 0.33548 0.34858 Eigenvalues --- 0.34965 0.34979 0.35035 0.40014 0.41012 Eigenvalues --- 0.41511 0.44218 0.45819 0.45944 0.47205 Eigenvalues --- 0.75478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.47198771D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39918 -0.39288 -0.12582 0.19550 -0.07598 Iteration 1 RMS(Cart)= 0.00007176 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 0.00000 0.00001 -0.00002 -0.00001 2.63151 R2 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R4 2.64807 0.00001 0.00003 0.00000 0.00002 2.64810 R5 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R6 2.65246 0.00000 -0.00002 0.00001 -0.00001 2.65245 R7 2.85768 -0.00001 -0.00003 0.00001 -0.00002 2.85765 R8 2.64513 0.00000 0.00002 -0.00002 0.00000 2.64514 R9 2.86203 -0.00001 -0.00005 0.00000 -0.00005 2.86198 R10 2.63133 0.00000 0.00000 -0.00001 0.00000 2.63133 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R12 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R13 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R14 3.48530 0.00001 0.00009 0.00000 0.00009 3.48539 R15 2.07450 0.00000 0.00001 -0.00001 0.00000 2.07451 R16 2.06713 -0.00001 0.00000 -0.00002 -0.00002 2.06711 R17 2.72057 0.00004 0.00012 0.00004 0.00016 2.72073 R18 2.07435 0.00000 0.00001 -0.00002 -0.00001 2.07434 R19 3.19830 -0.00004 -0.00010 -0.00009 -0.00019 3.19811 R20 2.81849 0.00000 0.00005 -0.00001 0.00004 2.81852 A1 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A2 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A3 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A4 2.11433 0.00000 0.00002 0.00000 0.00002 2.11435 A5 2.09052 0.00000 -0.00002 0.00001 -0.00002 2.09050 A6 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A7 2.07999 0.00000 -0.00003 0.00000 -0.00003 2.07996 A8 2.07630 0.00000 -0.00005 0.00001 -0.00003 2.07627 A9 2.12657 0.00001 0.00008 -0.00002 0.00006 2.12663 A10 2.08265 0.00000 0.00002 0.00000 0.00002 2.08267 A11 2.13048 0.00000 -0.00001 0.00000 -0.00001 2.13047 A12 2.06842 0.00000 -0.00002 0.00000 -0.00002 2.06840 A13 2.11405 0.00000 0.00001 -0.00001 0.00000 2.11405 A14 2.07992 0.00000 0.00001 -0.00002 0.00000 2.07992 A15 2.08921 0.00000 -0.00002 0.00002 0.00000 2.08921 A16 2.08763 0.00000 -0.00002 0.00001 -0.00001 2.08763 A17 2.10090 0.00000 0.00001 0.00000 0.00001 2.10091 A18 2.09465 0.00000 0.00001 -0.00001 0.00000 2.09465 A19 1.94631 0.00000 -0.00001 0.00002 0.00001 1.94632 A20 1.98602 0.00000 -0.00003 0.00000 -0.00003 1.98599 A21 1.95461 0.00000 -0.00002 0.00001 -0.00001 1.95460 A22 1.85770 0.00000 0.00004 -0.00001 0.00003 1.85773 A23 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A24 1.82597 0.00000 0.00002 -0.00003 -0.00001 1.82596 A25 1.93934 0.00001 0.00004 0.00003 0.00008 1.93941 A26 1.99514 0.00000 -0.00004 -0.00001 -0.00005 1.99509 A27 1.91666 0.00001 0.00003 0.00004 0.00007 1.91673 A28 1.82034 0.00000 -0.00006 -0.00002 -0.00008 1.82027 A29 1.88740 0.00000 0.00007 -0.00001 0.00006 1.88746 A30 1.90022 0.00000 -0.00003 -0.00005 -0.00008 1.90014 A31 1.98629 0.00000 0.00005 -0.00002 0.00003 1.98632 A32 1.62863 0.00000 0.00003 0.00001 0.00004 1.62867 A33 1.86793 0.00000 -0.00003 -0.00001 -0.00004 1.86788 A34 1.91957 0.00000 -0.00001 0.00001 0.00000 1.91958 D1 0.00620 0.00000 -0.00001 0.00006 0.00004 0.00625 D2 -3.13629 0.00000 -0.00003 0.00005 0.00002 -3.13627 D3 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D4 0.00141 0.00000 -0.00002 -0.00001 -0.00003 0.00138 D5 0.00226 0.00000 0.00002 -0.00008 -0.00005 0.00221 D6 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D7 -3.13543 0.00000 0.00002 -0.00002 -0.00001 -3.13543 D8 0.00540 0.00000 -0.00001 0.00005 0.00004 0.00543 D9 -0.00941 0.00000 -0.00001 -0.00002 -0.00003 -0.00944 D10 3.10505 0.00000 -0.00004 -0.00002 -0.00006 3.10498 D11 3.13307 0.00000 0.00001 -0.00001 0.00000 3.13307 D12 -0.03565 0.00000 -0.00002 -0.00002 -0.00004 -0.03569 D13 0.00417 0.00000 0.00001 0.00001 0.00002 0.00419 D14 -3.07488 0.00000 0.00003 0.00006 0.00009 -3.07480 D15 -3.10948 0.00000 0.00005 0.00001 0.00006 -3.10942 D16 0.09465 0.00000 0.00006 0.00006 0.00012 0.09478 D17 0.61410 0.00000 0.00008 -0.00002 0.00007 0.61416 D18 2.71569 0.00000 0.00011 -0.00002 0.00009 2.71578 D19 -1.50113 0.00000 0.00010 -0.00005 0.00005 -1.50108 D20 -2.55538 0.00000 0.00005 -0.00002 0.00003 -2.55536 D21 -0.45379 0.00000 0.00008 -0.00003 0.00005 -0.45374 D22 1.61257 0.00000 0.00007 -0.00005 0.00001 1.61259 D23 0.00422 0.00000 0.00000 -0.00003 -0.00003 0.00418 D24 -3.13693 0.00000 -0.00002 0.00001 -0.00001 -3.13695 D25 3.08550 0.00000 -0.00002 -0.00008 -0.00009 3.08540 D26 -0.05565 0.00000 -0.00003 -0.00004 -0.00008 -0.05573 D27 -2.39993 0.00000 -0.00001 -0.00005 -0.00006 -2.39999 D28 -0.34552 0.00000 -0.00008 -0.00006 -0.00014 -0.34566 D29 1.79586 0.00000 -0.00014 -0.00009 -0.00023 1.79563 D30 0.80371 0.00001 0.00001 0.00000 0.00001 0.80372 D31 2.85812 0.00000 -0.00007 -0.00001 -0.00007 2.85805 D32 -1.28368 0.00000 -0.00012 -0.00004 -0.00016 -1.28384 D33 -0.00748 0.00000 -0.00002 0.00007 0.00005 -0.00743 D34 3.13488 0.00000 0.00001 0.00000 0.00001 3.13488 D35 3.13367 0.00000 0.00000 0.00003 0.00003 3.13369 D36 -0.00716 0.00000 0.00003 -0.00004 -0.00001 -0.00717 D37 0.88889 0.00000 -0.00013 0.00003 -0.00010 0.88878 D38 -1.06710 0.00000 -0.00013 0.00001 -0.00012 -1.06722 D39 3.03960 0.00000 -0.00013 0.00004 -0.00009 3.03952 D40 1.08361 0.00000 -0.00013 0.00002 -0.00010 1.08351 D41 -1.24989 0.00000 -0.00010 0.00003 -0.00007 -1.24996 D42 3.07731 0.00000 -0.00010 0.00002 -0.00008 3.07723 D43 1.02684 0.00000 0.00004 0.00004 0.00008 1.02692 D44 -3.13507 0.00000 0.00003 0.00006 0.00009 -3.13498 D45 -1.12345 0.00000 0.00006 0.00002 0.00009 -1.12336 D46 -1.20338 0.00000 0.00005 -0.00001 0.00004 -1.20334 D47 0.70702 0.00000 0.00002 -0.00002 0.00001 0.70703 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-8.059970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4013 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5122 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5145 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3924 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0865 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8443 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0978 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0939 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4397 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0977 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6925 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9823 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1422 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7777 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.08 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1745 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.9634 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.8432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3268 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.0674 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.5116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1262 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.1708 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7029 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6127 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.3728 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0146 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5151 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.7905 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.991 -DE/DX = 0.0 ! ! A22 A(7,10,17) 106.4385 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.0264 -DE/DX = 0.0 ! ! A24 A(17,10,19) 104.6202 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.1158 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.3131 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.8166 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.2981 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.1401 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.8744 -DE/DX = 0.0 ! ! A31 A(11,15,17) 113.8058 -DE/DX = 0.0 ! ! A32 A(10,17,15) 93.3137 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.0244 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.9835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3554 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6963 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8673 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.081 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1296 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9145 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6467 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3092 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5394 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.906 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5119 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.0427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2389 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.1778 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.16 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 5.4233 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.1851 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 155.5975 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -86.0086 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -146.4127 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -26.0003 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 92.3936 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2415 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.7331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 176.786 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -3.1886 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -137.506 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -19.7969 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 102.8953 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 46.0492 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 163.7583 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -73.5494 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.4287 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6153 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5458 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.4102 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 50.9294 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -61.1406 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 174.1565 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 62.0865 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -71.6133 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 176.3167 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 58.8336 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) -179.6263 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -64.369 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -68.9484 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) 40.5093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.496845 2.279208 0.017337 2 6 0 -6.736309 1.697005 -0.235525 3 6 0 -7.889722 2.480258 -0.376217 4 6 0 -7.789898 3.874433 -0.247915 5 6 0 -6.541399 4.451313 0.012361 6 6 0 -5.398494 3.666351 0.140808 7 1 0 -9.276758 0.821858 -0.211609 8 1 0 -4.614371 1.654072 0.120917 9 1 0 -6.816808 0.616164 -0.327292 10 6 0 -9.201781 1.800530 -0.697581 11 6 0 -9.005538 4.776078 -0.303016 12 1 0 -6.467655 5.532178 0.115709 13 1 0 -4.437416 4.133665 0.336679 14 1 0 -8.806675 5.669528 -0.901985 15 8 0 -10.158184 4.179597 -0.926117 16 8 0 -10.603970 2.911401 1.311571 17 16 0 -10.685721 2.760301 -0.169981 18 1 0 -9.276565 5.097710 0.710907 19 1 0 -9.335578 1.654773 -1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.433345 1.401299 0.000000 4 C 2.805921 2.418966 1.403621 0.000000 5 C 2.410219 2.772300 2.419509 1.399744 0.000000 6 C 1.396096 2.410332 2.807196 2.431711 1.392442 7 H 4.057589 2.687068 2.168238 3.395628 4.550307 8 H 1.086409 2.152096 3.414330 3.892301 3.398496 9 H 2.150997 1.087713 2.151369 3.401401 3.859998 10 C 3.803524 2.510531 1.512218 2.548860 3.822080 11 C 4.318323 3.825525 2.553662 1.514523 2.505378 12 H 3.396169 3.860581 3.402717 2.151433 1.088296 13 H 2.159486 3.398476 3.893635 3.412929 2.152400 14 H 4.826427 4.528964 3.359863 2.164257 2.729753 15 O 5.121491 4.283620 2.887224 2.482310 3.746425 16 O 5.306358 4.339016 3.225160 3.358337 4.534728 17 S 5.214497 4.090568 2.817547 3.103733 4.479752 18 H 4.765635 4.348957 3.155349 2.150796 2.896020 19 H 4.283318 3.022467 2.176050 3.107297 4.339500 6 7 8 9 10 6 C 0.000000 7 H 4.822476 0.000000 8 H 2.159748 4.747737 0.000000 9 H 3.396230 2.471244 2.475656 0.000000 10 C 4.318470 1.095258 4.662158 2.688482 0.000000 11 C 3.799900 3.964564 5.404534 4.700640 3.008002 12 H 2.150592 5.494116 4.298185 4.948268 4.697029 13 H 1.086470 5.889645 2.495245 4.298276 5.404848 14 H 4.088500 4.919096 5.894542 5.461349 3.894488 15 O 4.904732 3.544270 6.181296 4.921529 2.574276 16 O 5.388656 2.906503 6.234888 4.721926 2.690141 17 S 5.373294 2.396764 6.178160 4.426123 1.844343 18 H 4.172917 4.374237 5.826044 5.216563 3.586200 19 H 4.819392 1.774502 5.088550 3.086370 1.097779 11 12 13 14 15 11 C 0.000000 12 H 2.681020 0.000000 13 H 4.657214 2.475184 0.000000 14 H 1.093876 2.554522 4.794120 0.000000 15 O 1.439665 4.066310 5.858664 2.011728 0.000000 16 O 2.939199 5.040601 6.361661 3.967034 2.610420 17 S 2.627559 5.055393 6.417488 3.539808 1.692465 18 H 1.097699 2.903962 4.948413 1.774596 2.073651 19 H 3.467741 5.181028 5.882700 4.142985 2.788562 16 17 18 19 16 O 0.000000 17 S 1.491480 0.000000 18 H 2.627308 2.867955 0.000000 19 H 3.567853 2.372514 4.248399 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 2.968145 -0.844126 0.135058 2 6 0 1.730535 -1.432695 -0.112084 3 6 0 0.572315 -0.655452 -0.246475 4 6 0 0.665406 0.739140 -0.117640 5 6 0 1.912116 1.322427 0.136867 6 6 0 3.059776 0.543429 0.259065 7 1 0 -0.805104 -2.321281 -0.076216 8 1 0 3.854413 -1.464661 0.233799 9 1 0 1.655294 -2.513881 -0.204249 10 6 0 -0.737713 -1.341879 -0.561831 11 6 0 -0.555240 1.634382 -0.166045 12 1 0 1.980659 2.403593 0.240647 13 1 0 4.019332 1.015678 0.450512 14 1 0 -0.364076 2.529299 -0.765333 15 8 0 -1.707796 1.032260 -0.783863 16 8 0 -2.135763 -0.239870 1.455071 17 16 0 -2.224067 -0.390344 -0.026169 18 1 0 -0.822927 1.953855 0.849446 19 1 0 -0.876095 -1.487573 -1.641063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619157 0.7331603 0.6206401 ********************************************************************** 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 -- -89.02504 -19.18238 -19.13058 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19795 -8.06701 -6.03259 -6.02974 -6.02397 Alpha occ. eigenvalues -- -1.07316 -1.00105 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74145 -0.68004 -0.64432 -0.61389 -0.56302 Alpha occ. eigenvalues -- -0.52622 -0.50105 -0.48726 -0.47412 -0.46406 Alpha occ. eigenvalues -- -0.44476 -0.43362 -0.42624 -0.41933 -0.39064 Alpha occ. eigenvalues -- -0.37952 -0.36275 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00509 0.04801 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11702 0.12073 0.14441 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19232 0.20500 Alpha virt. eigenvalues -- 0.23710 0.24698 0.29741 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32016 0.35185 0.37279 0.41520 0.45057 Alpha virt. eigenvalues -- 0.47333 0.48827 0.51006 0.51232 0.52566 Alpha virt. eigenvalues -- 0.54627 0.55414 0.56697 0.58937 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60803 0.61512 0.64172 0.65000 Alpha virt. eigenvalues -- 0.67541 0.68830 0.70555 0.71297 0.75956 Alpha virt. eigenvalues -- 0.78299 0.81105 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84398 0.84932 0.86856 0.87023 0.89871 Alpha virt. eigenvalues -- 0.90840 0.91907 0.93600 0.94657 0.95601 Alpha virt. eigenvalues -- 0.98537 1.03990 1.05249 1.06982 1.07799 Alpha virt. eigenvalues -- 1.08752 1.12782 1.14461 1.15376 1.17636 Alpha virt. eigenvalues -- 1.19486 1.22244 1.24027 1.24457 1.32830 Alpha virt. eigenvalues -- 1.37259 1.42974 1.43847 1.44880 1.47253 Alpha virt. eigenvalues -- 1.47904 1.49748 1.56770 1.59380 1.66633 Alpha virt. eigenvalues -- 1.69400 1.75284 1.77206 1.78382 1.81455 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88907 1.91288 Alpha virt. eigenvalues -- 1.91574 1.92063 1.93758 1.99081 2.02263 Alpha virt. eigenvalues -- 2.05602 2.06054 2.07406 2.13123 2.15561 Alpha virt. eigenvalues -- 2.16223 2.17570 2.22321 2.23580 2.25697 Alpha virt. eigenvalues -- 2.26855 2.27720 2.31079 2.34181 2.36418 Alpha virt. eigenvalues -- 2.41277 2.44973 2.52737 2.60325 2.63377 Alpha virt. eigenvalues -- 2.65134 2.72847 2.72934 2.76935 2.77839 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93888 3.09883 3.40035 Alpha virt. eigenvalues -- 3.75890 3.94934 4.03379 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27630 4.38542 4.41252 Alpha virt. eigenvalues -- 4.71656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859052 0.531002 -0.021253 -0.044155 -0.024829 0.541808 2 C 0.531002 4.974049 0.523093 -0.015080 -0.064161 -0.024966 3 C -0.021253 0.523093 4.755029 0.545415 -0.020936 -0.040886 4 C -0.044155 -0.015080 0.545415 4.853420 0.466764 -0.012908 5 C -0.024829 -0.064161 -0.020936 0.466764 5.024865 0.523191 6 C 0.541808 -0.024966 -0.040886 -0.012908 0.523191 4.857762 7 H 0.000110 -0.004698 -0.029352 0.003534 -0.000044 -0.000003 8 H 0.356959 -0.039349 0.003854 0.001062 0.004313 -0.041421 9 H -0.042759 0.354343 -0.044843 0.005208 0.000741 0.004552 10 C 0.007347 -0.071283 0.255573 -0.038620 0.013113 -0.000317 11 C -0.000013 0.009442 -0.028815 0.296717 -0.066099 0.005276 12 H 0.004678 0.000696 0.004411 -0.051620 0.359746 -0.042318 13 H -0.041498 0.004424 0.000970 0.003563 -0.039363 0.358007 14 H 0.000009 -0.000092 0.002296 -0.038549 -0.002086 -0.000019 15 O 0.000005 0.000009 -0.025914 -0.010074 0.002887 -0.000068 16 O -0.000005 0.000129 0.007199 -0.008234 -0.000345 0.000006 17 S -0.000241 0.003054 0.004224 -0.023364 -0.001097 0.000055 18 H 0.000060 -0.000262 -0.004226 -0.038312 0.000229 -0.000238 19 H -0.000145 -0.003340 -0.023290 -0.002561 -0.000217 0.000051 7 8 9 10 11 12 1 C 0.000110 0.356959 -0.042759 0.007347 -0.000013 0.004678 2 C -0.004698 -0.039349 0.354343 -0.071283 0.009442 0.000696 3 C -0.029352 0.003854 -0.044843 0.255573 -0.028815 0.004411 4 C 0.003534 0.001062 0.005208 -0.038620 0.296717 -0.051620 5 C -0.000044 0.004313 0.000741 0.013113 -0.066099 0.359746 6 C -0.000003 -0.041421 0.004552 -0.000317 0.005276 -0.042318 7 H 0.537362 -0.000009 0.004988 0.344466 -0.000047 0.000003 8 H -0.000009 0.590722 -0.005393 -0.000219 0.000008 -0.000192 9 H 0.004988 -0.005393 0.602913 -0.009331 -0.000162 0.000020 10 C 0.344466 -0.000219 -0.009331 5.793050 -0.047244 -0.000154 11 C -0.000047 0.000008 -0.000162 -0.047244 5.036155 -0.006417 12 H 0.000003 -0.000192 0.000020 -0.000154 -0.006417 0.602313 13 H 0.000000 -0.005139 -0.000189 0.000010 -0.000149 -0.005374 14 H 0.000004 0.000000 0.000003 -0.000198 0.370447 0.003780 15 O 0.002598 0.000000 0.000002 0.007827 0.172926 0.000060 16 O 0.000533 0.000000 -0.000004 -0.052710 0.009022 -0.000003 17 S -0.023219 0.000002 0.000174 0.055451 0.019511 0.000000 18 H 0.000103 0.000000 0.000002 0.000430 0.358189 0.001079 19 H -0.027019 0.000000 0.000521 0.317297 0.000908 0.000002 13 14 15 16 17 18 1 C -0.041498 0.000009 0.000005 -0.000005 -0.000241 0.000060 2 C 0.004424 -0.000092 0.000009 0.000129 0.003054 -0.000262 3 C 0.000970 0.002296 -0.025914 0.007199 0.004224 -0.004226 4 C 0.003563 -0.038549 -0.010074 -0.008234 -0.023364 -0.038312 5 C -0.039363 -0.002086 0.002887 -0.000345 -0.001097 0.000229 6 C 0.358007 -0.000019 -0.000068 0.000006 0.000055 -0.000238 7 H 0.000000 0.000004 0.002598 0.000533 -0.023219 0.000103 8 H -0.005139 0.000000 0.000000 0.000000 0.000002 0.000000 9 H -0.000189 0.000003 0.000002 -0.000004 0.000174 0.000002 10 C 0.000010 -0.000198 0.007827 -0.052710 0.055451 0.000430 11 C -0.000149 0.370447 0.172926 0.009022 0.019511 0.358189 12 H -0.005374 0.003780 0.000060 -0.000003 0.000000 0.001079 13 H 0.589268 -0.000002 0.000000 0.000000 0.000000 0.000003 14 H -0.000002 0.555061 -0.031439 0.000149 0.005153 -0.038789 15 O 0.000000 -0.031439 8.495135 -0.035050 0.016911 -0.036038 16 O 0.000000 0.000149 -0.035050 8.321013 0.333021 0.011654 17 S 0.000000 0.005153 0.016911 0.333021 14.689729 -0.009337 18 H 0.000003 -0.038789 -0.036038 0.011654 -0.009337 0.565307 19 H 0.000000 0.000090 0.000428 0.001913 -0.005003 -0.000079 19 1 C -0.000145 2 C -0.003340 3 C -0.023290 4 C -0.002561 5 C -0.000217 6 C 0.000051 7 H -0.027019 8 H 0.000000 9 H 0.000521 10 C 0.317297 11 C 0.000908 12 H 0.000002 13 H 0.000000 14 H 0.000090 15 O 0.000428 16 O 0.001913 17 S -0.005003 18 H -0.000079 19 H 0.544512 Mulliken charges: 1 1 C -0.126132 2 C -0.177011 3 C 0.137453 4 C 0.107793 5 C -0.176672 6 C -0.127564 7 H 0.190687 8 H 0.134802 9 H 0.129211 10 C -0.574487 11 C -0.129654 12 H 0.129290 13 H 0.135468 14 H 0.174182 15 O -0.560207 16 O -0.588288 17 S 0.934975 18 H 0.190225 19 H 0.195932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008670 2 C -0.047800 3 C 0.137453 4 C 0.107793 5 C -0.047382 6 C 0.007904 10 C -0.187869 11 C 0.234752 15 O -0.560207 16 O -0.588288 17 S 0.934975 Electronic spatial extent (au): = 1843.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4915 Y= -0.6182 Z= -1.7938 Tot= 3.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1780 YY= -60.9769 ZZ= -76.3038 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= 8.1760 ZZ= -7.1509 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8515 YYY= 2.7004 ZZZ= -5.7115 XYY= -2.4220 XXY= -4.1922 XXZ= -1.7567 XZZ= -3.0917 YZZ= 0.7814 YYZ= 0.9448 XYZ= -3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2300 YYYY= -519.9112 ZZZZ= -203.2470 XXXY= 0.8621 XXXZ= 28.9377 YYYX= 2.0623 YYYZ= -4.8044 ZZZX= 7.0879 ZZZY= 1.4957 XXYY= -349.9349 XXZZ= -345.9289 YYZZ= -128.4596 XXYZ= 8.2718 YYXZ= -2.6544 ZZXY= 1.0341 N-N= 7.060369394230D+02 E-N=-3.428843630153D+03 KE= 8.525900364432D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|24 -Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-5.4968448564,2.2792082587,0.01 73369104|C,-6.7363093659,1.6970054548,-0.2355254781|C,-7.8897218321,2. 4802581402,-0.3762172829|C,-7.7898978808,3.8744333979,-0.2479146859|C, -6.5413989935,4.451312563,0.0123607248|C,-5.3984937719,3.6663514277,0. 1408081068|H,-9.2767578001,0.8218575518,-0.2116091029|H,-4.614370974,1 .6540724412,0.1209170864|H,-6.8168076606,0.6161636405,-0.3272923473|C, -9.2017811165,1.8005301311,-0.6975813274|C,-9.0055381283,4.7760775225, -0.303015983|H,-6.467655057,5.5321779989,0.1157091847|H,-4.4374161582, 4.1336649673,0.3366789725|H,-8.8066753225,5.6695280512,-0.901985028|O, -10.158183911,4.1795973814,-0.9261168257|O,-10.6039698941,2.9114012235 ,1.3115709647|S,-10.6857214455,2.760301375,-0.1699811591|H,-9.27656511 65,5.0977103765,0.7109066557|H,-9.335578245,1.6547725369,-1.7773833857 ||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2492851|RMSD=7.267e-009|R MSF=1.433e-005|Dipole=0.9824181,-0.2489087,-0.7006716|Quadrupole=-0.77 83733,6.06312,-5.2847467,1.7453446,3.4992603,1.909751|PG=C01 [X(C8H8O2 S1)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 28 minutes 17.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:44:32 2018. 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: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.4968448564,2.2792082587,0.0173369104 C,0,-6.7363093659,1.6970054548,-0.2355254781 C,0,-7.8897218321,2.4802581402,-0.3762172829 C,0,-7.7898978808,3.8744333979,-0.2479146859 C,0,-6.5413989935,4.451312563,0.0123607248 C,0,-5.3984937719,3.6663514277,0.1408081068 H,0,-9.2767578001,0.8218575518,-0.2116091029 H,0,-4.614370974,1.6540724412,0.1209170864 H,0,-6.8168076606,0.6161636405,-0.3272923473 C,0,-9.2017811165,1.8005301311,-0.6975813274 C,0,-9.0055381283,4.7760775225,-0.303015983 H,0,-6.467655057,5.5321779989,0.1157091847 H,0,-4.4374161582,4.1336649673,0.3366789725 H,0,-8.8066753225,5.6695280512,-0.901985028 O,0,-10.158183911,4.1795973814,-0.9261168257 O,0,-10.6039698941,2.9114012235,1.3115709647 S,0,-10.6857214455,2.760301375,-0.1699811591 H,0,-9.2765651165,5.0977103765,0.7109066557 H,0,-9.335578245,1.6547725369,-1.7773833857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4013 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4036 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3997 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3924 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8443 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4397 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6925 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9823 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4024 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1422 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7777 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.08 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1745 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.9634 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8432 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3268 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0674 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.5116 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1262 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.1708 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7029 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6127 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.3728 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0146 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5151 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.7905 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 111.991 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 106.4385 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.0264 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 104.6202 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.1158 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.3131 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.8166 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 104.2981 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.1401 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 108.8744 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 113.8058 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 93.3137 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 107.0244 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.9835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3554 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6963 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8673 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.081 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1296 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9145 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6467 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3092 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5394 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.906 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5119 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.0427 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.2389 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.1778 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.16 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 5.4233 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.1851 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 155.5975 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -86.0086 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -146.4127 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -26.0003 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 92.3936 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2415 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7331 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 176.786 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -3.1886 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -137.506 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -19.7969 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 102.8953 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 46.0492 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 163.7583 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -73.5494 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.4287 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6153 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5458 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.4102 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 50.9294 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -61.1406 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 174.1565 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 62.0865 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -71.6133 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 176.3167 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) 58.8336 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) -179.6263 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -64.369 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -68.9484 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) 40.5093 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 -5.496845 2.279208 0.017337 2 6 0 -6.736309 1.697005 -0.235525 3 6 0 -7.889722 2.480258 -0.376217 4 6 0 -7.789898 3.874433 -0.247915 5 6 0 -6.541399 4.451313 0.012361 6 6 0 -5.398494 3.666351 0.140808 7 1 0 -9.276758 0.821858 -0.211609 8 1 0 -4.614371 1.654072 0.120917 9 1 0 -6.816808 0.616164 -0.327292 10 6 0 -9.201781 1.800530 -0.697581 11 6 0 -9.005538 4.776078 -0.303016 12 1 0 -6.467655 5.532178 0.115709 13 1 0 -4.437416 4.133665 0.336679 14 1 0 -8.806675 5.669528 -0.901985 15 8 0 -10.158184 4.179597 -0.926117 16 8 0 -10.603970 2.911401 1.311571 17 16 0 -10.685721 2.760301 -0.169981 18 1 0 -9.276565 5.097710 0.710907 19 1 0 -9.335578 1.654773 -1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.433345 1.401299 0.000000 4 C 2.805921 2.418966 1.403621 0.000000 5 C 2.410219 2.772300 2.419509 1.399744 0.000000 6 C 1.396096 2.410332 2.807196 2.431711 1.392442 7 H 4.057589 2.687068 2.168238 3.395628 4.550307 8 H 1.086409 2.152096 3.414330 3.892301 3.398496 9 H 2.150997 1.087713 2.151369 3.401401 3.859998 10 C 3.803524 2.510531 1.512218 2.548860 3.822080 11 C 4.318323 3.825525 2.553662 1.514523 2.505378 12 H 3.396169 3.860581 3.402717 2.151433 1.088296 13 H 2.159486 3.398476 3.893635 3.412929 2.152400 14 H 4.826427 4.528964 3.359863 2.164257 2.729753 15 O 5.121491 4.283620 2.887224 2.482310 3.746425 16 O 5.306358 4.339016 3.225160 3.358337 4.534728 17 S 5.214497 4.090568 2.817547 3.103733 4.479752 18 H 4.765635 4.348957 3.155349 2.150796 2.896020 19 H 4.283318 3.022467 2.176050 3.107297 4.339500 6 7 8 9 10 6 C 0.000000 7 H 4.822476 0.000000 8 H 2.159748 4.747737 0.000000 9 H 3.396230 2.471244 2.475656 0.000000 10 C 4.318470 1.095258 4.662158 2.688482 0.000000 11 C 3.799900 3.964564 5.404534 4.700640 3.008002 12 H 2.150592 5.494116 4.298185 4.948268 4.697029 13 H 1.086470 5.889645 2.495245 4.298276 5.404848 14 H 4.088500 4.919096 5.894542 5.461349 3.894488 15 O 4.904732 3.544270 6.181296 4.921529 2.574276 16 O 5.388656 2.906503 6.234888 4.721926 2.690141 17 S 5.373294 2.396764 6.178160 4.426123 1.844343 18 H 4.172917 4.374237 5.826044 5.216563 3.586200 19 H 4.819392 1.774502 5.088550 3.086370 1.097779 11 12 13 14 15 11 C 0.000000 12 H 2.681020 0.000000 13 H 4.657214 2.475184 0.000000 14 H 1.093876 2.554522 4.794120 0.000000 15 O 1.439665 4.066310 5.858664 2.011728 0.000000 16 O 2.939199 5.040601 6.361661 3.967034 2.610420 17 S 2.627559 5.055393 6.417488 3.539808 1.692465 18 H 1.097699 2.903962 4.948413 1.774596 2.073651 19 H 3.467741 5.181028 5.882700 4.142985 2.788562 16 17 18 19 16 O 0.000000 17 S 1.491480 0.000000 18 H 2.627308 2.867955 0.000000 19 H 3.567853 2.372514 4.248399 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 2.968145 -0.844126 0.135058 2 6 0 1.730535 -1.432695 -0.112084 3 6 0 0.572315 -0.655452 -0.246475 4 6 0 0.665406 0.739140 -0.117640 5 6 0 1.912116 1.322427 0.136867 6 6 0 3.059776 0.543429 0.259065 7 1 0 -0.805104 -2.321281 -0.076216 8 1 0 3.854413 -1.464661 0.233799 9 1 0 1.655294 -2.513881 -0.204249 10 6 0 -0.737713 -1.341879 -0.561831 11 6 0 -0.555240 1.634382 -0.166045 12 1 0 1.980659 2.403593 0.240647 13 1 0 4.019332 1.015678 0.450512 14 1 0 -0.364076 2.529299 -0.765333 15 8 0 -1.707796 1.032260 -0.783863 16 8 0 -2.135763 -0.239870 1.455071 17 16 0 -2.224067 -0.390344 -0.026169 18 1 0 -0.822927 1.953855 0.849446 19 1 0 -0.876095 -1.487573 -1.641063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619157 0.7331603 0.6206401 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 706.0369394230 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo Product B3LYP.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=151355679. 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) = -858.249285131 A.U. after 1 cycles NFock= 1 Conv=0.57D-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=151239617. 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= 1.28D+02 5.74D+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= 2.07D+01 1.24D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.86D-01 8.11D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.59D-03 8.59D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.78D-06 2.94D-04. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.80D-09 8.81D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.95D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.60D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 97.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -89.02504 -19.18238 -19.13058 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19795 -8.06701 -6.03259 -6.02974 -6.02397 Alpha occ. eigenvalues -- -1.07316 -1.00105 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74145 -0.68004 -0.64432 -0.61389 -0.56302 Alpha occ. eigenvalues -- -0.52622 -0.50105 -0.48726 -0.47412 -0.46406 Alpha occ. eigenvalues -- -0.44476 -0.43362 -0.42624 -0.41933 -0.39064 Alpha occ. eigenvalues -- -0.37952 -0.36275 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00509 0.04801 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11702 0.12073 0.14441 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19232 0.20500 Alpha virt. eigenvalues -- 0.23710 0.24698 0.29741 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32016 0.35185 0.37279 0.41520 0.45057 Alpha virt. eigenvalues -- 0.47333 0.48827 0.51006 0.51232 0.52566 Alpha virt. eigenvalues -- 0.54627 0.55414 0.56697 0.58937 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60803 0.61512 0.64172 0.65000 Alpha virt. eigenvalues -- 0.67541 0.68830 0.70555 0.71297 0.75956 Alpha virt. eigenvalues -- 0.78299 0.81105 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84398 0.84932 0.86856 0.87023 0.89871 Alpha virt. eigenvalues -- 0.90840 0.91907 0.93600 0.94657 0.95601 Alpha virt. eigenvalues -- 0.98537 1.03990 1.05249 1.06982 1.07799 Alpha virt. eigenvalues -- 1.08752 1.12782 1.14461 1.15376 1.17636 Alpha virt. eigenvalues -- 1.19486 1.22244 1.24027 1.24457 1.32830 Alpha virt. eigenvalues -- 1.37259 1.42974 1.43847 1.44880 1.47253 Alpha virt. eigenvalues -- 1.47904 1.49748 1.56770 1.59380 1.66633 Alpha virt. eigenvalues -- 1.69400 1.75284 1.77206 1.78382 1.81455 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88907 1.91288 Alpha virt. eigenvalues -- 1.91574 1.92063 1.93758 1.99081 2.02263 Alpha virt. eigenvalues -- 2.05602 2.06054 2.07406 2.13123 2.15561 Alpha virt. eigenvalues -- 2.16223 2.17570 2.22321 2.23580 2.25697 Alpha virt. eigenvalues -- 2.26855 2.27720 2.31079 2.34181 2.36418 Alpha virt. eigenvalues -- 2.41277 2.44973 2.52737 2.60325 2.63377 Alpha virt. eigenvalues -- 2.65134 2.72847 2.72934 2.76935 2.77839 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93888 3.09883 3.40035 Alpha virt. eigenvalues -- 3.75890 3.94934 4.03379 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27630 4.38542 4.41252 Alpha virt. eigenvalues -- 4.71656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859052 0.531002 -0.021253 -0.044155 -0.024829 0.541808 2 C 0.531002 4.974049 0.523093 -0.015079 -0.064161 -0.024966 3 C -0.021253 0.523093 4.755028 0.545415 -0.020936 -0.040886 4 C -0.044155 -0.015079 0.545415 4.853419 0.466764 -0.012908 5 C -0.024829 -0.064161 -0.020936 0.466764 5.024867 0.523191 6 C 0.541808 -0.024966 -0.040886 -0.012908 0.523191 4.857762 7 H 0.000110 -0.004698 -0.029352 0.003534 -0.000044 -0.000003 8 H 0.356959 -0.039349 0.003854 0.001062 0.004313 -0.041421 9 H -0.042759 0.354343 -0.044843 0.005208 0.000741 0.004552 10 C 0.007347 -0.071283 0.255573 -0.038620 0.013113 -0.000317 11 C -0.000013 0.009442 -0.028815 0.296717 -0.066099 0.005276 12 H 0.004678 0.000696 0.004411 -0.051620 0.359746 -0.042318 13 H -0.041498 0.004424 0.000970 0.003563 -0.039363 0.358007 14 H 0.000009 -0.000092 0.002296 -0.038549 -0.002086 -0.000019 15 O 0.000005 0.000009 -0.025914 -0.010074 0.002887 -0.000068 16 O -0.000005 0.000129 0.007199 -0.008234 -0.000345 0.000006 17 S -0.000241 0.003054 0.004224 -0.023364 -0.001097 0.000055 18 H 0.000060 -0.000262 -0.004226 -0.038312 0.000229 -0.000238 19 H -0.000145 -0.003340 -0.023290 -0.002561 -0.000217 0.000051 7 8 9 10 11 12 1 C 0.000110 0.356959 -0.042759 0.007347 -0.000013 0.004678 2 C -0.004698 -0.039349 0.354343 -0.071283 0.009442 0.000696 3 C -0.029352 0.003854 -0.044843 0.255573 -0.028815 0.004411 4 C 0.003534 0.001062 0.005208 -0.038620 0.296717 -0.051620 5 C -0.000044 0.004313 0.000741 0.013113 -0.066099 0.359746 6 C -0.000003 -0.041421 0.004552 -0.000317 0.005276 -0.042318 7 H 0.537362 -0.000009 0.004988 0.344466 -0.000047 0.000003 8 H -0.000009 0.590722 -0.005393 -0.000219 0.000008 -0.000192 9 H 0.004988 -0.005393 0.602913 -0.009331 -0.000162 0.000020 10 C 0.344466 -0.000219 -0.009331 5.793052 -0.047244 -0.000154 11 C -0.000047 0.000008 -0.000162 -0.047244 5.036156 -0.006417 12 H 0.000003 -0.000192 0.000020 -0.000154 -0.006417 0.602313 13 H 0.000000 -0.005139 -0.000189 0.000010 -0.000149 -0.005374 14 H 0.000004 0.000000 0.000003 -0.000198 0.370447 0.003780 15 O 0.002598 0.000000 0.000002 0.007827 0.172926 0.000060 16 O 0.000533 0.000000 -0.000004 -0.052710 0.009022 -0.000003 17 S -0.023219 0.000002 0.000174 0.055451 0.019511 0.000000 18 H 0.000103 0.000000 0.000002 0.000430 0.358189 0.001079 19 H -0.027019 0.000000 0.000521 0.317297 0.000908 0.000002 13 14 15 16 17 18 1 C -0.041498 0.000009 0.000005 -0.000005 -0.000241 0.000060 2 C 0.004424 -0.000092 0.000009 0.000129 0.003054 -0.000262 3 C 0.000970 0.002296 -0.025914 0.007199 0.004224 -0.004226 4 C 0.003563 -0.038549 -0.010074 -0.008234 -0.023364 -0.038312 5 C -0.039363 -0.002086 0.002887 -0.000345 -0.001097 0.000229 6 C 0.358007 -0.000019 -0.000068 0.000006 0.000055 -0.000238 7 H 0.000000 0.000004 0.002598 0.000533 -0.023219 0.000103 8 H -0.005139 0.000000 0.000000 0.000000 0.000002 0.000000 9 H -0.000189 0.000003 0.000002 -0.000004 0.000174 0.000002 10 C 0.000010 -0.000198 0.007827 -0.052710 0.055451 0.000430 11 C -0.000149 0.370447 0.172926 0.009022 0.019511 0.358189 12 H -0.005374 0.003780 0.000060 -0.000003 0.000000 0.001079 13 H 0.589268 -0.000002 0.000000 0.000000 0.000000 0.000003 14 H -0.000002 0.555061 -0.031439 0.000149 0.005153 -0.038789 15 O 0.000000 -0.031439 8.495134 -0.035050 0.016911 -0.036038 16 O 0.000000 0.000149 -0.035050 8.321012 0.333021 0.011654 17 S 0.000000 0.005153 0.016911 0.333021 14.689730 -0.009337 18 H 0.000003 -0.038789 -0.036038 0.011654 -0.009337 0.565307 19 H 0.000000 0.000090 0.000428 0.001913 -0.005003 -0.000079 19 1 C -0.000145 2 C -0.003340 3 C -0.023290 4 C -0.002561 5 C -0.000217 6 C 0.000051 7 H -0.027019 8 H 0.000000 9 H 0.000521 10 C 0.317297 11 C 0.000908 12 H 0.000002 13 H 0.000000 14 H 0.000090 15 O 0.000428 16 O 0.001913 17 S -0.005003 18 H -0.000079 19 H 0.544512 Mulliken charges: 1 1 C -0.126132 2 C -0.177011 3 C 0.137454 4 C 0.107793 5 C -0.176673 6 C -0.127564 7 H 0.190687 8 H 0.134802 9 H 0.129211 10 C -0.574488 11 C -0.129655 12 H 0.129290 13 H 0.135468 14 H 0.174182 15 O -0.560206 16 O -0.588288 17 S 0.934975 18 H 0.190225 19 H 0.195932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008670 2 C -0.047800 3 C 0.137454 4 C 0.107793 5 C -0.047383 6 C 0.007904 10 C -0.187869 11 C 0.234752 15 O -0.560206 16 O -0.588288 17 S 0.934975 APT charges: 1 1 C -0.027745 2 C -0.022468 3 C -0.001104 4 C -0.033545 5 C -0.022529 6 C -0.010138 7 H -0.004564 8 H 0.015628 9 H 0.017743 10 C -0.029730 11 C 0.452631 12 H 0.016996 13 H 0.017136 14 H -0.021295 15 O -0.761237 16 O -0.635619 17 S 1.114480 18 H -0.031852 19 H -0.032787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012118 2 C -0.004724 3 C -0.001104 4 C -0.033545 5 C -0.005533 6 C 0.006998 10 C -0.067081 11 C 0.399484 15 O -0.761237 16 O -0.635619 17 S 1.114480 Electronic spatial extent (au): = 1843.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4915 Y= -0.6182 Z= -1.7938 Tot= 3.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1780 YY= -60.9770 ZZ= -76.3038 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= 8.1760 ZZ= -7.1509 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8515 YYY= 2.7004 ZZZ= -5.7115 XYY= -2.4220 XXY= -4.1922 XXZ= -1.7567 XZZ= -3.0917 YZZ= 0.7814 YYZ= 0.9448 XYZ= -3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2300 YYYY= -519.9113 ZZZZ= -203.2470 XXXY= 0.8621 XXXZ= 28.9377 YYYX= 2.0623 YYYZ= -4.8044 ZZZX= 7.0879 ZZZY= 1.4957 XXYY= -349.9349 XXZZ= -345.9288 YYZZ= -128.4596 XXYZ= 8.2718 YYXZ= -2.6544 ZZXY= 1.0341 N-N= 7.060369394230D+02 E-N=-3.428843621811D+03 KE= 8.525900324714D+02 Exact polarizability: 125.518 0.421 107.809 4.181 3.389 59.998 Approx polarizability: 183.343 -1.333 184.636 7.926 4.126 109.502 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 --- -0.0028 -0.0016 -0.0015 1.3197 4.3682 8.0183 Low frequencies --- 55.5116 126.9617 194.8587 Diagonal vibrational polarizability: 25.8696164 11.6856715 16.0450053 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.5066 126.9617 194.8585 Red. masses -- 4.9116 4.6854 3.8292 Frc consts -- 0.0089 0.0445 0.0857 IR Inten -- 2.2221 2.1493 8.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.14 -0.03 -0.03 0.17 -0.05 0.01 0.02 2 6 -0.06 -0.01 0.00 -0.05 -0.01 0.23 -0.05 -0.02 0.10 3 6 -0.03 0.01 -0.12 0.00 0.03 0.04 -0.05 -0.03 0.08 4 6 -0.03 0.01 -0.10 0.04 0.04 -0.09 -0.06 -0.02 0.08 5 6 -0.06 -0.01 0.05 0.08 0.03 -0.24 -0.06 0.00 -0.05 6 6 -0.08 -0.03 0.16 0.05 0.00 -0.13 -0.04 0.01 -0.10 7 1 0.01 -0.05 -0.38 -0.02 0.01 -0.23 -0.06 -0.05 -0.12 8 1 -0.10 -0.04 0.24 -0.06 -0.05 0.32 -0.04 0.02 0.02 9 1 -0.07 -0.01 0.00 -0.10 -0.02 0.40 -0.05 -0.02 0.15 10 6 -0.03 0.04 -0.20 0.01 0.07 -0.09 -0.02 -0.02 -0.06 11 6 -0.01 0.04 -0.19 0.04 0.04 0.04 -0.10 -0.07 0.22 12 1 -0.05 -0.01 0.08 0.13 0.04 -0.41 -0.06 0.01 -0.10 13 1 -0.10 -0.04 0.28 0.07 -0.01 -0.25 -0.02 0.03 -0.22 14 1 -0.01 -0.08 -0.37 -0.02 0.08 0.08 -0.11 0.14 0.54 15 8 -0.09 0.00 0.00 -0.04 0.10 0.14 0.04 -0.01 -0.09 16 8 0.31 -0.03 0.07 -0.05 -0.24 -0.01 0.25 0.12 -0.07 17 16 0.04 -0.01 0.08 -0.01 0.00 -0.03 0.03 0.01 -0.05 18 1 0.09 0.24 -0.23 0.15 -0.01 0.09 -0.24 -0.43 0.30 19 1 -0.10 0.25 -0.22 0.07 0.22 -0.12 0.06 0.05 -0.08 4 5 6 A A A Frequencies -- 243.4818 287.4777 306.5156 Red. masses -- 3.3314 2.5083 5.1459 Frc consts -- 0.1164 0.1221 0.2849 IR Inten -- 5.6316 0.4540 2.4463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.15 -0.04 0.00 0.01 -0.12 -0.11 0.00 2 6 -0.06 0.00 0.12 -0.03 0.01 -0.05 -0.19 0.09 -0.05 3 6 -0.05 0.01 0.20 -0.04 0.01 -0.02 -0.06 0.24 -0.02 4 6 -0.04 0.01 0.19 -0.03 0.01 -0.05 0.05 0.23 0.00 5 6 -0.02 -0.01 0.14 -0.03 0.00 -0.03 0.15 0.07 0.00 6 6 0.01 -0.01 -0.13 -0.05 0.00 0.05 0.04 -0.12 0.02 7 1 -0.06 -0.01 -0.07 -0.07 0.13 0.64 0.21 0.09 0.10 8 1 0.02 -0.01 -0.36 -0.05 0.00 0.05 -0.21 -0.23 0.02 9 1 -0.09 0.00 0.12 -0.03 0.01 -0.06 -0.36 0.10 -0.08 10 6 0.00 0.02 0.01 -0.03 -0.10 0.18 0.01 0.08 0.06 11 6 0.02 0.08 -0.13 0.02 0.05 0.01 -0.07 0.08 0.02 12 1 0.01 -0.01 0.15 -0.03 0.00 -0.04 0.32 0.05 0.02 13 1 0.05 -0.01 -0.32 -0.06 -0.01 0.13 0.10 -0.26 0.06 14 1 0.14 -0.14 -0.42 0.03 0.06 0.02 -0.23 0.19 0.14 15 8 0.00 0.01 -0.03 0.00 0.08 0.02 0.13 -0.16 -0.14 16 8 0.07 -0.11 -0.03 0.12 -0.14 -0.04 -0.01 -0.06 0.04 17 16 0.01 0.00 -0.03 0.03 0.05 -0.06 0.02 -0.10 0.03 18 1 -0.02 0.45 -0.25 0.04 0.03 0.02 -0.23 -0.10 0.04 19 1 0.14 0.10 -0.02 0.03 -0.60 0.24 -0.01 0.02 0.07 7 8 9 A A A Frequencies -- 382.2361 432.6790 440.2214 Red. masses -- 8.3267 7.0723 2.8726 Frc consts -- 0.7168 0.7801 0.3280 IR Inten -- 10.9632 9.7929 3.1736 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.02 0.20 -0.03 -0.06 0.00 0.02 -0.08 2 6 0.00 -0.02 0.01 0.13 0.02 0.06 -0.05 0.00 0.20 3 6 0.09 0.10 0.02 0.08 0.03 0.10 0.01 0.02 -0.19 4 6 -0.03 0.11 -0.01 0.10 0.03 -0.09 0.04 0.02 -0.17 5 6 0.06 -0.04 0.02 0.16 -0.03 0.05 -0.03 -0.01 0.20 6 6 0.02 -0.16 -0.01 0.19 -0.04 0.10 0.02 0.02 -0.09 7 1 0.24 0.09 0.22 -0.11 0.15 0.11 0.07 0.04 0.16 8 1 0.02 -0.19 -0.02 0.19 -0.07 -0.18 -0.01 0.01 -0.09 9 1 -0.16 -0.01 0.01 0.11 0.02 0.08 -0.10 -0.03 0.55 10 6 0.20 0.01 0.06 -0.05 0.13 0.06 0.00 -0.04 -0.02 11 6 -0.17 0.08 0.01 -0.12 -0.12 -0.05 0.02 -0.01 0.00 12 1 0.22 -0.06 0.08 0.21 -0.04 0.11 -0.10 -0.04 0.55 13 1 0.03 -0.17 0.01 0.17 -0.03 0.19 0.02 0.01 -0.12 14 1 -0.26 0.00 -0.15 -0.22 0.07 0.21 -0.08 0.10 0.13 15 8 -0.37 0.10 0.23 -0.22 0.02 -0.17 0.02 0.01 0.01 16 8 0.01 0.26 -0.14 0.16 -0.11 0.00 -0.02 0.00 0.01 17 16 0.09 -0.14 -0.09 -0.24 0.06 0.00 0.01 0.00 0.01 18 1 -0.01 0.21 0.00 -0.18 -0.43 0.03 0.09 -0.19 0.07 19 1 0.25 -0.19 0.08 0.08 0.06 0.06 -0.12 -0.22 0.02 10 11 12 A A A Frequencies -- 484.3773 506.5350 599.8803 Red. masses -- 5.8850 4.2747 5.8312 Frc consts -- 0.8135 0.6462 1.2363 IR Inten -- 7.8422 2.0611 7.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.11 0.06 -0.07 0.22 -0.19 0.00 0.05 2 6 -0.04 0.12 -0.04 0.09 0.00 -0.07 -0.04 -0.20 -0.08 3 6 -0.09 0.03 -0.12 0.08 0.02 -0.20 0.14 0.02 -0.01 4 6 0.08 0.00 0.14 -0.09 -0.01 0.20 0.14 -0.04 0.05 5 6 0.14 0.03 0.04 -0.02 -0.06 0.07 0.00 0.22 0.08 6 6 0.18 0.08 -0.07 0.05 -0.03 -0.21 -0.14 0.04 -0.10 7 1 -0.01 -0.05 0.13 0.07 0.11 0.21 0.01 0.33 0.20 8 1 -0.12 -0.04 0.22 0.03 -0.08 0.49 -0.11 0.14 0.18 9 1 0.04 0.12 -0.04 0.05 0.00 -0.06 -0.06 -0.19 -0.08 10 6 -0.14 -0.13 -0.07 0.04 0.01 -0.02 0.04 0.28 0.11 11 6 0.12 -0.02 0.03 -0.12 0.05 0.01 0.07 -0.27 -0.04 12 1 0.09 0.04 0.00 0.04 -0.07 0.06 -0.04 0.21 0.11 13 1 0.23 0.03 -0.19 0.06 0.05 -0.47 -0.03 -0.14 -0.19 14 1 0.07 -0.24 -0.32 0.03 -0.02 -0.05 0.05 -0.32 -0.10 15 8 0.04 -0.12 0.20 -0.05 0.04 -0.13 -0.07 -0.12 0.07 16 8 0.12 0.11 -0.10 -0.03 -0.06 0.06 0.04 -0.02 -0.04 17 16 -0.18 -0.06 -0.05 0.01 0.05 0.03 0.01 0.05 -0.04 18 1 0.18 0.34 -0.07 -0.28 0.17 -0.07 0.11 -0.19 -0.06 19 1 -0.13 -0.35 -0.04 -0.11 -0.22 0.03 0.07 0.12 0.13 13 14 15 A A A Frequencies -- 650.5563 663.7152 699.7625 Red. masses -- 8.6625 6.4415 4.5230 Frc consts -- 2.1600 1.6719 1.3049 IR Inten -- 66.2784 34.0956 13.5334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.08 0.05 0.04 -0.10 -0.04 0.14 -0.04 0.06 2 6 -0.07 -0.07 -0.07 0.09 -0.17 0.02 0.09 0.06 -0.06 3 6 -0.02 -0.05 0.02 0.18 0.04 -0.01 0.00 0.03 0.03 4 6 0.12 -0.07 0.03 -0.02 0.11 0.00 -0.08 -0.01 -0.12 5 6 0.07 0.10 0.08 -0.10 0.13 -0.04 -0.13 -0.16 0.01 6 6 0.05 0.09 -0.04 -0.26 -0.07 -0.02 -0.05 -0.02 -0.10 7 1 -0.01 -0.03 0.01 0.42 -0.10 -0.01 -0.19 0.17 -0.04 8 1 -0.16 0.08 0.04 0.19 0.13 0.03 0.11 -0.03 0.33 9 1 0.06 -0.08 -0.15 -0.05 -0.17 0.07 0.01 0.05 0.10 10 6 -0.04 0.00 0.05 0.24 -0.11 -0.05 -0.14 0.27 0.17 11 6 0.17 -0.01 -0.03 0.04 0.15 0.04 0.04 0.07 0.02 12 1 -0.04 0.11 0.01 0.04 0.11 0.02 -0.18 -0.18 0.30 13 1 0.15 -0.07 -0.17 -0.27 -0.08 0.06 -0.19 0.18 0.10 14 1 0.48 0.12 0.25 0.06 0.09 -0.05 0.04 0.03 -0.04 15 8 -0.05 0.44 -0.22 0.17 0.04 0.01 0.13 0.00 0.04 16 8 0.00 0.05 0.03 0.08 0.02 0.00 0.06 0.02 -0.07 17 16 -0.04 -0.27 0.06 -0.23 -0.03 0.03 -0.03 -0.11 -0.03 18 1 0.22 -0.17 0.04 0.08 0.28 0.02 0.15 0.14 0.03 19 1 -0.11 0.02 0.06 0.35 -0.15 -0.06 -0.16 0.43 0.15 16 17 18 A A A Frequencies -- 722.1512 757.8310 767.8249 Red. masses -- 3.5401 2.0033 1.7853 Frc consts -- 1.0877 0.6779 0.6201 IR Inten -- 3.4746 14.7603 23.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.16 0.01 -0.01 0.04 0.03 -0.02 0.07 2 6 0.00 0.05 -0.14 -0.04 0.13 0.05 0.04 -0.11 0.04 3 6 -0.05 -0.01 0.22 -0.01 0.08 -0.04 0.02 -0.04 -0.03 4 6 0.02 0.04 -0.21 -0.04 -0.04 0.00 0.02 0.05 -0.04 5 6 -0.02 -0.01 0.15 -0.06 -0.11 0.01 0.01 0.07 0.06 6 6 0.02 0.00 -0.15 -0.04 -0.03 0.05 -0.02 0.00 0.05 7 1 0.05 -0.24 -0.21 0.21 0.14 0.15 -0.20 0.03 0.03 8 1 -0.05 -0.04 0.09 0.04 -0.05 -0.48 0.19 0.11 -0.49 9 1 0.04 0.07 -0.48 -0.06 0.16 -0.31 0.15 -0.08 -0.33 10 6 0.08 -0.14 0.00 0.10 0.07 -0.02 -0.13 0.01 0.00 11 6 0.02 0.01 -0.06 0.07 -0.11 -0.02 -0.04 0.09 0.00 12 1 -0.02 -0.03 0.30 -0.03 -0.07 -0.39 0.12 0.10 -0.29 13 1 0.05 0.00 -0.29 -0.01 0.11 -0.45 0.08 0.01 -0.50 14 1 -0.17 0.17 0.13 0.13 -0.08 0.04 -0.15 0.14 0.03 15 8 -0.01 -0.02 0.03 0.01 0.02 0.01 0.02 -0.02 0.02 16 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 17 16 -0.01 0.05 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 18 1 0.10 -0.26 0.05 0.13 -0.15 0.00 -0.03 0.02 0.02 19 1 0.27 0.13 -0.06 0.11 -0.13 0.01 -0.23 -0.02 0.02 19 20 21 A A A Frequencies -- 872.8638 876.2093 912.6559 Red. masses -- 2.8973 1.5135 1.8877 Frc consts -- 1.3006 0.6846 0.9264 IR Inten -- 7.5110 0.9320 1.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.10 0.02 0.06 -0.04 -0.05 0.02 -0.04 0.05 2 6 0.04 0.09 0.06 0.03 0.05 -0.08 -0.01 0.07 0.03 3 6 -0.03 0.06 0.07 -0.01 0.02 0.01 0.01 0.02 -0.10 4 6 0.02 0.06 0.04 0.01 0.03 0.01 0.01 0.01 0.04 5 6 -0.01 0.13 -0.04 -0.02 0.04 0.09 0.01 0.06 -0.06 6 6 -0.12 -0.06 -0.09 -0.06 -0.03 0.04 -0.05 -0.04 0.00 7 1 -0.22 0.15 0.22 -0.05 -0.13 -0.12 0.10 -0.38 -0.40 8 1 0.19 -0.03 0.05 0.01 -0.05 0.36 0.08 -0.02 -0.36 9 1 -0.04 0.12 -0.35 -0.14 0.01 0.54 -0.05 0.08 -0.07 10 6 -0.13 -0.03 -0.14 -0.04 -0.06 0.02 -0.01 -0.10 0.16 11 6 0.06 -0.12 -0.04 0.03 -0.04 -0.03 0.03 -0.05 0.02 12 1 0.09 0.09 0.33 0.15 0.09 -0.55 0.01 0.02 0.36 13 1 -0.22 -0.03 0.34 -0.02 0.01 -0.31 -0.04 -0.04 -0.04 14 1 0.09 -0.07 0.04 0.00 0.03 0.07 0.11 -0.12 -0.05 15 8 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.02 16 8 -0.03 0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.03 17 16 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 18 1 0.09 -0.17 -0.02 0.06 -0.14 0.01 0.00 0.05 -0.02 19 1 -0.14 -0.40 -0.09 -0.06 0.11 0.00 -0.18 0.51 0.09 22 23 24 A A A Frequencies -- 949.7778 987.7961 1010.6976 Red. masses -- 1.3960 1.2689 5.2740 Frc consts -- 0.7419 0.7295 3.1742 IR Inten -- 0.8199 0.1391 76.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 0.02 0.01 -0.09 -0.01 0.04 0.01 2 6 0.02 0.01 -0.11 -0.01 0.00 0.05 0.02 0.02 0.00 3 6 -0.01 0.00 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.07 -0.02 0.09 5 6 0.01 0.01 -0.08 0.01 0.01 -0.05 -0.01 -0.08 -0.04 6 6 -0.01 0.00 0.07 -0.02 -0.01 0.09 -0.12 -0.03 -0.02 7 1 -0.07 0.09 0.10 0.00 0.00 0.00 0.06 0.06 0.05 8 1 0.06 0.02 -0.33 -0.10 -0.04 0.58 0.09 0.19 -0.04 9 1 -0.10 -0.04 0.59 0.06 0.03 -0.36 0.08 0.01 0.10 10 6 -0.01 0.02 -0.05 0.00 0.00 0.01 0.00 0.03 -0.02 11 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.36 0.27 0.05 12 1 -0.08 -0.03 0.49 -0.06 -0.03 0.35 0.02 -0.10 0.12 13 1 0.07 0.03 -0.42 0.09 0.04 -0.59 -0.17 0.06 -0.01 14 1 0.03 -0.06 -0.05 0.01 -0.01 -0.01 0.05 0.50 0.33 15 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.24 -0.19 -0.09 16 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 0.07 -0.01 0.00 0.02 0.00 0.15 -0.32 0.16 19 1 0.09 -0.15 -0.04 -0.01 0.01 0.00 0.01 -0.06 -0.01 25 26 27 A A A Frequencies -- 1029.3994 1075.5421 1136.4193 Red. masses -- 2.2520 2.3620 2.0818 Frc consts -- 1.4060 1.6099 1.5840 IR Inten -- 26.3620 1.5775 8.1009 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.13 0.15 -0.01 -0.01 -0.06 -0.01 2 6 0.00 0.04 0.01 0.09 0.10 0.02 0.04 0.15 0.02 3 6 -0.02 -0.01 0.03 0.05 -0.02 0.01 -0.02 -0.12 -0.03 4 6 0.04 -0.01 -0.15 0.03 0.02 0.00 0.01 -0.11 0.00 5 6 0.00 0.03 0.06 0.08 -0.10 0.01 -0.04 0.15 0.01 6 6 -0.02 -0.01 -0.01 -0.14 -0.13 -0.03 0.01 -0.06 -0.01 7 1 -0.06 0.03 0.03 -0.15 0.01 0.01 -0.15 0.09 0.05 8 1 0.00 -0.03 0.03 -0.03 0.33 0.02 -0.28 -0.46 -0.08 9 1 0.00 0.04 -0.05 0.52 0.08 0.10 0.30 0.13 0.05 10 6 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.05 0.05 0.01 11 6 0.03 -0.01 0.24 -0.06 -0.03 -0.01 -0.02 0.07 -0.02 12 1 0.05 0.05 -0.22 0.52 -0.14 0.06 -0.34 0.18 -0.04 13 1 -0.01 -0.04 0.00 -0.03 -0.38 -0.04 0.21 -0.46 0.01 14 1 0.28 -0.46 -0.36 -0.06 -0.05 -0.04 -0.08 0.13 0.05 15 8 -0.06 -0.03 -0.10 0.03 0.02 0.01 0.01 -0.01 0.01 16 8 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.03 0.63 0.01 -0.05 0.04 -0.03 -0.01 -0.03 0.02 19 1 0.08 -0.04 -0.02 -0.03 -0.01 -0.01 0.15 0.00 0.00 28 29 30 A A A Frequencies -- 1147.0500 1191.4569 1197.3720 Red. masses -- 4.4873 1.3949 1.1039 Frc consts -- 3.4785 1.1666 0.9325 IR Inten -- 99.8245 25.3689 0.2660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.04 0.04 0.01 2 6 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.03 0.01 0.00 3 6 0.05 0.01 -0.07 -0.09 -0.01 0.04 0.01 0.01 0.00 4 6 -0.01 0.02 0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.00 5 6 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.05 0.00 7 1 -0.59 -0.06 -0.11 0.76 -0.01 0.01 -0.06 0.00 0.00 8 1 -0.04 -0.05 -0.03 0.07 0.07 0.02 0.35 0.50 0.10 9 1 -0.05 0.02 -0.06 0.22 -0.03 0.06 -0.36 0.04 -0.06 10 6 -0.02 -0.02 0.05 0.00 0.03 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.00 -0.01 -0.05 0.03 0.00 -0.34 0.02 -0.06 13 1 0.00 0.02 0.01 0.07 -0.15 0.00 0.26 -0.53 0.00 14 1 -0.13 0.03 -0.03 -0.05 -0.01 -0.03 0.00 0.00 0.00 15 8 0.02 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 16 8 0.02 0.05 0.38 0.01 0.01 0.09 0.00 0.00 0.00 17 16 -0.02 -0.03 -0.19 0.00 0.00 -0.06 0.00 0.00 0.00 18 1 -0.02 -0.10 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 19 1 0.61 0.14 -0.05 -0.54 -0.04 0.07 0.04 0.01 -0.01 31 32 33 A A A Frequencies -- 1211.4867 1229.3727 1271.1352 Red. masses -- 2.2478 2.0530 1.5393 Frc consts -- 1.9438 1.8281 1.4654 IR Inten -- 9.3350 1.5256 3.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.02 -0.01 0.01 0.00 0.02 0.02 0.00 2 6 0.07 -0.02 0.01 -0.05 0.08 -0.01 -0.03 0.02 -0.01 3 6 0.19 0.10 0.07 0.12 -0.04 0.05 -0.02 -0.09 0.01 4 6 -0.09 0.11 -0.01 0.21 -0.07 0.02 -0.10 -0.01 -0.02 5 6 -0.09 -0.04 -0.02 0.00 -0.05 -0.01 0.01 0.05 0.01 6 6 0.08 0.00 0.01 -0.06 -0.01 -0.01 0.02 0.01 0.00 7 1 -0.19 -0.02 0.01 -0.09 0.02 0.04 -0.40 0.11 0.11 8 1 -0.31 -0.30 -0.07 -0.08 -0.09 -0.01 0.04 0.05 0.01 9 1 0.11 -0.01 0.04 -0.45 0.12 -0.05 -0.32 0.04 -0.04 10 6 -0.03 -0.06 -0.04 0.02 -0.02 -0.02 0.14 0.02 -0.01 11 6 0.06 -0.03 0.01 -0.07 0.04 0.00 0.01 0.01 -0.01 12 1 -0.36 -0.01 -0.05 -0.26 -0.04 -0.05 0.54 0.01 0.09 13 1 0.22 -0.29 0.01 -0.23 0.32 -0.01 0.04 -0.01 0.01 14 1 0.21 -0.05 0.03 -0.37 0.03 -0.11 0.24 0.02 0.08 15 8 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.02 0.01 16 8 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.01 17 16 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 18 1 0.10 -0.03 0.02 -0.08 0.07 -0.01 0.01 -0.03 0.00 19 1 -0.57 -0.02 0.02 -0.52 0.00 0.04 -0.53 0.10 0.07 34 35 36 A A A Frequencies -- 1287.4130 1324.3807 1353.6889 Red. masses -- 1.1438 1.7406 3.3609 Frc consts -- 1.1170 1.7988 3.6286 IR Inten -- 2.5323 1.7559 0.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.01 0.01 -0.10 -0.16 -0.03 2 6 0.00 0.01 0.00 -0.08 -0.03 -0.02 0.14 -0.01 0.02 3 6 0.03 0.01 0.01 -0.10 -0.02 -0.02 -0.11 0.21 0.00 4 6 0.04 -0.03 -0.04 0.08 0.13 0.01 -0.02 -0.15 -0.02 5 6 0.01 0.00 0.01 -0.04 -0.01 -0.01 0.20 -0.03 0.03 6 6 -0.01 0.00 0.00 0.02 -0.07 0.00 -0.09 0.12 0.00 7 1 0.12 -0.02 -0.02 -0.36 0.07 0.08 -0.50 0.04 0.08 8 1 -0.02 -0.02 0.00 0.11 0.10 0.03 0.20 0.28 0.05 9 1 -0.09 0.02 -0.02 0.59 -0.09 0.10 0.15 0.00 0.03 10 6 -0.04 0.00 0.00 0.11 -0.01 0.00 0.09 -0.04 0.00 11 6 -0.02 0.03 -0.03 0.04 -0.04 0.00 -0.07 0.04 -0.01 12 1 -0.02 0.00 -0.01 -0.39 0.01 -0.07 -0.47 0.02 -0.07 13 1 -0.02 0.03 -0.01 -0.10 0.18 0.00 -0.04 0.01 0.00 14 1 0.66 0.06 0.22 0.00 -0.04 -0.01 0.17 0.04 0.06 15 8 0.00 -0.01 0.05 0.00 0.01 0.01 0.00 -0.02 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.65 -0.04 -0.18 -0.37 0.01 -0.13 0.16 -0.01 0.07 19 1 0.07 -0.03 -0.01 -0.20 0.11 0.03 -0.25 0.18 0.01 37 38 39 A A A Frequencies -- 1405.7644 1473.7804 1497.5448 Red. masses -- 1.3911 1.1269 2.1958 Frc consts -- 1.6197 1.4421 2.9014 IR Inten -- 14.8339 0.9198 9.7842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.03 0.02 0.01 0.12 0.09 0.03 2 6 0.07 -0.01 0.01 0.00 -0.02 0.00 0.03 -0.09 0.00 3 6 -0.02 0.02 0.00 0.00 0.02 0.00 -0.12 0.05 -0.02 4 6 -0.05 -0.02 -0.02 0.02 -0.01 0.00 0.13 0.04 0.02 5 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.09 -0.01 6 6 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.11 0.10 -0.01 7 1 -0.04 0.01 0.01 0.13 0.27 0.62 -0.15 -0.09 -0.20 8 1 -0.06 -0.09 -0.02 -0.06 -0.10 -0.02 -0.28 -0.51 -0.09 9 1 -0.18 0.01 -0.03 -0.01 -0.02 0.00 -0.14 -0.09 -0.04 10 6 0.01 0.00 0.00 -0.03 -0.07 -0.04 0.05 0.01 0.02 11 6 0.13 -0.03 0.02 -0.01 0.01 0.00 -0.05 0.00 -0.01 12 1 0.10 -0.02 0.01 0.08 -0.02 0.01 0.11 -0.11 0.01 13 1 0.09 -0.17 0.00 0.04 -0.10 0.00 0.20 -0.54 -0.01 14 1 -0.59 0.01 -0.14 0.02 0.00 -0.01 0.17 -0.05 -0.01 15 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.67 0.04 -0.21 0.02 -0.01 0.01 0.11 -0.05 0.05 19 1 -0.02 0.02 0.00 0.09 0.68 -0.13 -0.04 -0.19 0.05 40 41 42 A A A Frequencies -- 1506.2313 1544.6701 1640.9476 Red. masses -- 1.1015 2.3331 6.2049 Frc consts -- 1.4724 3.2799 9.8440 IR Inten -- 2.3165 16.8285 2.3468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.10 0.00 0.12 0.32 0.04 2 6 0.02 0.00 0.00 0.16 -0.02 0.02 -0.02 -0.15 -0.01 3 6 -0.01 -0.02 0.00 -0.09 -0.13 -0.03 -0.03 0.30 0.02 4 6 0.00 0.02 0.00 -0.07 0.14 0.00 -0.08 -0.30 -0.04 5 6 0.02 -0.01 0.00 0.15 0.00 0.02 0.01 0.15 0.02 6 6 -0.01 0.00 0.00 -0.03 -0.10 -0.01 0.07 -0.33 -0.02 7 1 0.02 0.01 0.01 0.12 0.06 0.09 -0.18 -0.06 -0.10 8 1 -0.03 -0.03 -0.01 -0.22 -0.14 -0.05 -0.30 -0.28 -0.07 9 1 -0.06 0.00 -0.01 -0.54 0.04 -0.09 -0.04 -0.16 -0.02 10 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 -0.03 0.00 11 6 0.00 -0.08 -0.02 0.00 -0.01 0.00 0.02 0.03 0.00 12 1 -0.06 0.00 -0.01 -0.54 0.06 -0.08 -0.03 0.17 0.01 13 1 -0.01 -0.01 0.00 -0.21 0.21 -0.02 -0.27 0.32 -0.02 14 1 -0.08 0.37 0.58 0.13 -0.12 -0.11 -0.17 0.10 0.05 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.67 -0.20 0.06 -0.16 0.06 -0.10 0.08 -0.04 19 1 0.00 0.02 0.00 0.06 0.08 -0.01 -0.06 -0.07 0.02 43 44 45 A A A Frequencies -- 1664.5197 3050.6909 3053.1339 Red. masses -- 5.7149 1.0643 1.0614 Frc consts -- 9.3290 5.8360 5.8293 IR Inten -- 0.1646 13.8034 17.1482 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.20 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.20 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.01 0.00 -0.08 0.04 0.03 0.41 -0.22 8 1 -0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 -0.06 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.04 -0.05 11 6 0.03 0.00 0.00 0.02 -0.04 -0.05 0.00 -0.01 -0.01 12 1 -0.46 0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.28 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.01 -0.04 0.07 0.28 -0.21 0.02 0.06 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 0.00 -0.23 0.25 0.84 -0.05 0.05 0.17 19 1 -0.02 0.00 0.00 -0.02 -0.02 -0.18 0.10 0.10 0.85 46 47 48 A A A Frequencies -- 3112.2844 3113.0855 3172.5378 Red. masses -- 1.1021 1.1004 1.0874 Frc consts -- 6.2894 6.2831 6.4487 IR Inten -- 7.9899 7.1013 11.7259 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.05 0.77 -0.38 -0.01 -0.19 0.09 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.09 0.01 9 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.22 0.02 10 6 0.00 -0.06 0.07 0.00 0.01 -0.02 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 -0.02 -0.05 0.07 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.06 0.89 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.15 -0.06 14 1 0.04 0.18 -0.12 0.16 0.74 -0.50 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 -0.08 0.09 -0.11 -0.31 0.00 0.00 0.00 19 1 -0.06 -0.07 -0.44 0.01 0.02 0.10 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3178.9000 3195.5485 3210.5129 Red. masses -- 1.0883 1.0912 1.0972 Frc consts -- 6.4796 6.5654 6.6635 IR Inten -- 3.2232 21.1275 24.1526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.04 -0.03 0.01 -0.05 0.04 -0.01 2 6 0.00 -0.08 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.05 -0.03 -0.01 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.30 -0.21 0.03 -0.48 0.33 -0.05 0.57 -0.40 0.06 9 1 0.06 0.87 0.07 0.03 0.35 0.03 -0.02 -0.21 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.29 -0.03 0.02 0.26 0.02 0.01 0.17 0.02 13 1 -0.02 -0.01 0.00 0.59 0.29 0.12 0.58 0.29 0.12 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 834.787972461.591492907.87076 X 0.99998 -0.00088 0.00661 Y 0.00070 0.99960 0.02812 Z -0.00663 -0.02812 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10376 0.03519 0.02979 Rotational constants (GHZ): 2.16192 0.73316 0.62064 Zero-point vibrational energy 384045.8 (Joules/Mol) 91.78915 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.86 182.67 280.36 350.32 413.62 (Kelvin) 441.01 549.95 622.53 633.38 696.91 728.79 863.09 936.00 954.94 1006.80 1039.01 1090.35 1104.73 1255.85 1260.67 1313.11 1366.52 1421.22 1454.17 1481.07 1547.46 1635.05 1650.35 1714.24 1722.75 1743.06 1768.79 1828.88 1852.30 1905.49 1947.65 2022.58 2120.44 2154.63 2167.13 2222.43 2360.95 2394.87 4389.26 4392.77 4477.88 4479.03 4564.57 4573.72 4597.68 4619.21 Zero-point correction= 0.146275 (Hartree/Particle) Thermal correction to Energy= 0.155213 Thermal correction to Enthalpy= 0.156157 Thermal correction to Gibbs Free Energy= 0.111734 Sum of electronic and zero-point Energies= -858.103010 Sum of electronic and thermal Energies= -858.094073 Sum of electronic and thermal Enthalpies= -858.093128 Sum of electronic and thermal Free Energies= -858.137551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.397 35.308 93.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.170 Vibrational 95.620 29.346 22.061 Vibration 1 0.596 1.975 4.611 Vibration 2 0.611 1.926 2.992 Vibration 3 0.636 1.847 2.181 Vibration 4 0.659 1.774 1.777 Vibration 5 0.685 1.697 1.489 Vibration 6 0.697 1.661 1.381 Vibration 7 0.752 1.508 1.030 Vibration 8 0.794 1.399 0.850 Vibration 9 0.800 1.382 0.826 Vibration 10 0.840 1.285 0.698 Vibration 11 0.862 1.236 0.642 Vibration 12 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.403656D-51 -51.393989 -118.339033 Total V=0 0.772399D+16 15.887842 36.583107 Vib (Bot) 0.538849D-65 -65.268533 -150.286352 Vib (Bot) 1 0.372220D+01 0.570799 1.314314 Vib (Bot) 2 0.160693D+01 0.205998 0.474327 Vib (Bot) 3 0.102527D+01 0.010839 0.024957 Vib (Bot) 4 0.804035D+00 -0.094725 -0.218112 Vib (Bot) 5 0.666123D+00 -0.176446 -0.406281 Vib (Bot) 6 0.618153D+00 -0.208904 -0.481019 Vib (Bot) 7 0.472280D+00 -0.325801 -0.750184 Vib (Bot) 8 0.401855D+00 -0.395931 -0.911665 Vib (Bot) 9 0.392622D+00 -0.406025 -0.934908 Vib (Bot) 10 0.343983D+00 -0.463463 -1.067163 Vib (Bot) 11 0.322579D+00 -0.491364 -1.131408 Vib (Bot) 12 0.248947D+00 -0.603894 -1.390517 Vib (V=0) 0.103109D+03 2.013297 4.635789 Vib (V=0) 1 0.425563D+01 0.628964 1.448243 Vib (V=0) 2 0.218292D+01 0.339039 0.780665 Vib (V=0) 3 0.164069D+01 0.215027 0.495119 Vib (V=0) 4 0.144682D+01 0.160415 0.369370 Vib (V=0) 5 0.133290D+01 0.124797 0.287356 Vib (V=0) 6 0.129506D+01 0.112288 0.258554 Vib (V=0) 7 0.118779D+01 0.074738 0.172090 Vib (V=0) 8 0.114147D+01 0.057465 0.132319 Vib (V=0) 9 0.113573D+01 0.055275 0.127275 Vib (V=0) 10 0.110690D+01 0.044107 0.101561 Vib (V=0) 11 0.109503D+01 0.039425 0.090779 Vib (V=0) 12 0.105855D+01 0.024710 0.056897 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.875044D+06 5.942030 13.682030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002178 -0.000003000 -0.000006108 2 6 0.000007154 0.000000857 0.000006000 3 6 -0.000019424 0.000005288 -0.000000901 4 6 -0.000002441 -0.000000732 -0.000006046 5 6 0.000001119 0.000001753 -0.000003015 6 6 -0.000000258 0.000002648 0.000003633 7 1 0.000001698 0.000000623 -0.000000667 8 1 -0.000000342 -0.000000278 0.000000275 9 1 0.000000941 -0.000000247 0.000001683 10 6 0.000016227 -0.000013372 0.000003444 11 6 0.000053961 0.000021647 0.000025282 12 1 -0.000000548 0.000000155 -0.000002961 13 1 -0.000000712 0.000001485 -0.000002397 14 1 -0.000007582 -0.000005724 -0.000001839 15 8 -0.000044533 -0.000048753 0.000000883 16 8 0.000001755 -0.000000722 0.000004972 17 16 0.000002157 0.000040705 -0.000019619 18 1 -0.000005136 -0.000002366 -0.000003616 19 1 -0.000001856 0.000000034 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053961 RMS 0.000014327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039397 RMS 0.000006030 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 --- 0.00155 0.00536 0.01525 0.01656 0.01714 Eigenvalues --- 0.01818 0.02024 0.02237 0.02477 0.02658 Eigenvalues --- 0.02800 0.03882 0.05127 0.05760 0.06574 Eigenvalues --- 0.06953 0.07745 0.10168 0.10727 0.11150 Eigenvalues --- 0.11532 0.11974 0.12503 0.12852 0.13724 Eigenvalues --- 0.16093 0.17293 0.18386 0.19063 0.19216 Eigenvalues --- 0.19445 0.21990 0.23276 0.27596 0.28349 Eigenvalues --- 0.29651 0.32324 0.33301 0.33475 0.34233 Eigenvalues --- 0.35183 0.35542 0.35818 0.36043 0.36251 Eigenvalues --- 0.39839 0.41765 0.46694 0.47428 0.51074 Eigenvalues --- 0.53959 Angle between quadratic step and forces= 50.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009320 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 0.00000 0.00000 -0.00001 -0.00001 2.63151 R2 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R4 2.64807 0.00001 0.00000 0.00002 0.00002 2.64809 R5 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R6 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R7 2.85768 -0.00001 0.00000 -0.00003 -0.00003 2.85765 R8 2.64513 0.00000 0.00000 0.00000 0.00000 2.64514 R9 2.86203 -0.00001 0.00000 -0.00006 -0.00006 2.86197 R10 2.63133 0.00000 0.00000 0.00000 0.00000 2.63133 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R12 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R13 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R14 3.48530 0.00001 0.00000 0.00009 0.00009 3.48540 R15 2.07450 0.00000 0.00000 0.00000 0.00000 2.07451 R16 2.06713 -0.00001 0.00000 -0.00003 -0.00003 2.06710 R17 2.72057 0.00004 0.00000 0.00021 0.00021 2.72078 R18 2.07435 0.00000 0.00000 -0.00002 -0.00002 2.07433 R19 3.19830 -0.00004 0.00000 -0.00027 -0.00027 3.19803 R20 2.81849 0.00000 0.00000 0.00002 0.00002 2.81850 A1 2.08767 0.00000 0.00000 0.00000 0.00000 2.08768 A2 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A3 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A4 2.11433 0.00000 0.00000 0.00002 0.00002 2.11435 A5 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09050 A6 2.07834 0.00000 0.00000 -0.00001 -0.00001 2.07833 A7 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07995 A8 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 A9 2.12657 0.00001 0.00000 0.00005 0.00005 2.12661 A10 2.08265 0.00000 0.00000 0.00002 0.00002 2.08267 A11 2.13048 0.00000 0.00000 0.00000 0.00000 2.13047 A12 2.06842 0.00000 0.00000 -0.00002 -0.00002 2.06840 A13 2.11405 0.00000 0.00000 0.00000 0.00000 2.11405 A14 2.07992 0.00000 0.00000 -0.00001 -0.00001 2.07992 A15 2.08921 0.00000 0.00000 0.00001 0.00001 2.08922 A16 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A17 2.10090 0.00000 0.00000 0.00001 0.00001 2.10091 A18 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A19 1.94631 0.00000 0.00000 0.00003 0.00003 1.94633 A20 1.98602 0.00000 0.00000 -0.00003 -0.00003 1.98599 A21 1.95461 0.00000 0.00000 -0.00002 -0.00002 1.95459 A22 1.85770 0.00000 0.00000 0.00004 0.00004 1.85774 A23 1.88542 0.00000 0.00000 0.00001 0.00001 1.88542 A24 1.82597 0.00000 0.00000 -0.00003 -0.00003 1.82594 A25 1.93934 0.00001 0.00000 0.00010 0.00010 1.93944 A26 1.99514 0.00000 0.00000 -0.00005 -0.00005 1.99509 A27 1.91666 0.00001 0.00000 0.00007 0.00007 1.91673 A28 1.82034 0.00000 0.00000 -0.00009 -0.00009 1.82026 A29 1.88740 0.00000 0.00000 0.00007 0.00007 1.88747 A30 1.90022 0.00000 0.00000 -0.00011 -0.00011 1.90011 A31 1.98629 0.00000 0.00000 0.00005 0.00005 1.98634 A32 1.62863 0.00000 0.00000 0.00005 0.00005 1.62868 A33 1.86793 0.00000 0.00000 -0.00003 -0.00003 1.86789 A34 1.91957 0.00000 0.00000 0.00001 0.00001 1.91959 D1 0.00620 0.00000 0.00000 0.00003 0.00003 0.00623 D2 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D3 -3.13928 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D4 0.00141 0.00000 0.00000 -0.00004 -0.00004 0.00137 D5 0.00226 0.00000 0.00000 -0.00002 -0.00002 0.00224 D6 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D7 -3.13543 0.00000 0.00000 0.00002 0.00002 -3.13541 D8 0.00540 0.00000 0.00000 0.00005 0.00005 0.00544 D9 -0.00941 0.00000 0.00000 -0.00004 -0.00004 -0.00946 D10 3.10505 0.00000 0.00000 -0.00010 -0.00010 3.10495 D11 3.13307 0.00000 0.00000 -0.00001 -0.00001 3.13306 D12 -0.03565 0.00000 0.00000 -0.00007 -0.00007 -0.03572 D13 0.00417 0.00000 0.00000 0.00005 0.00005 0.00422 D14 -3.07488 0.00000 0.00000 0.00014 0.00014 -3.07474 D15 -3.10948 0.00000 0.00000 0.00011 0.00011 -3.10937 D16 0.09465 0.00000 0.00000 0.00021 0.00021 0.09486 D17 0.61410 0.00000 0.00000 -0.00001 -0.00001 0.61409 D18 2.71569 0.00000 0.00000 0.00004 0.00004 2.71573 D19 -1.50113 0.00000 0.00000 -0.00002 -0.00002 -1.50116 D20 -2.55538 0.00000 0.00000 -0.00007 -0.00007 -2.55545 D21 -0.45379 0.00000 0.00000 -0.00002 -0.00002 -0.45381 D22 1.61257 0.00000 0.00000 -0.00009 -0.00009 1.61249 D23 0.00422 0.00000 0.00000 -0.00004 -0.00004 0.00417 D24 -3.13693 0.00000 0.00000 -0.00002 -0.00002 -3.13696 D25 3.08550 0.00000 0.00000 -0.00013 -0.00013 3.08536 D26 -0.05565 0.00000 0.00000 -0.00012 -0.00012 -0.05577 D27 -2.39993 0.00000 0.00000 -0.00008 -0.00008 -2.40002 D28 -0.34552 0.00000 0.00000 -0.00015 -0.00015 -0.34567 D29 1.79586 0.00000 0.00000 -0.00027 -0.00027 1.79559 D30 0.80371 0.00001 0.00000 0.00001 0.00001 0.80372 D31 2.85812 0.00000 0.00000 -0.00006 -0.00006 2.85806 D32 -1.28368 0.00000 0.00000 -0.00018 -0.00018 -1.28386 D33 -0.00748 0.00000 0.00000 0.00003 0.00003 -0.00745 D34 3.13488 0.00000 0.00000 0.00000 0.00000 3.13487 D35 3.13367 0.00000 0.00000 0.00001 0.00001 3.13367 D36 -0.00716 0.00000 0.00000 -0.00002 -0.00002 -0.00718 D37 0.88889 0.00000 0.00000 -0.00007 -0.00007 0.88881 D38 -1.06710 0.00000 0.00000 -0.00010 -0.00010 -1.06721 D39 3.03960 0.00000 0.00000 -0.00003 -0.00003 3.03957 D40 1.08361 0.00000 0.00000 -0.00006 -0.00006 1.08355 D41 -1.24989 0.00000 0.00000 -0.00002 -0.00002 -1.24991 D42 3.07731 0.00000 0.00000 -0.00005 -0.00005 3.07726 D43 1.02684 0.00000 0.00000 0.00005 0.00005 1.02689 D44 -3.13507 0.00000 0.00000 0.00009 0.00009 -3.13498 D45 -1.12345 0.00000 0.00000 0.00007 0.00007 -1.12338 D46 -1.20338 0.00000 0.00000 0.00007 0.00007 -1.20331 D47 0.70702 0.00000 0.00000 0.00006 0.00006 0.70708 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.402511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4013 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5122 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5145 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3924 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0865 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8443 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0978 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0939 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4397 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0977 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6925 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9823 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1422 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7777 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.08 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1745 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.9634 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.8432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3268 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.0674 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.5116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1262 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.1708 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7029 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6127 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.3728 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0146 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5151 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.7905 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.991 -DE/DX = 0.0 ! ! A22 A(7,10,17) 106.4385 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.0264 -DE/DX = 0.0 ! ! A24 A(17,10,19) 104.6202 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.1158 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.3131 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.8166 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.2981 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.1401 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.8744 -DE/DX = 0.0 ! ! A31 A(11,15,17) 113.8058 -DE/DX = 0.0 ! ! A32 A(10,17,15) 93.3137 -DE/DX = 0.0 ! ! A33 A(10,17,16) 107.0244 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.9835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3554 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6963 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8673 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.081 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1296 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9145 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6467 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3092 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5394 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.906 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5119 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.0427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2389 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.1778 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.16 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 5.4233 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.1851 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 155.5975 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -86.0086 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -146.4127 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -26.0003 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 92.3936 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2415 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.7331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 176.786 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -3.1886 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -137.506 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -19.7969 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 102.8953 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 46.0492 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 163.7583 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -73.5494 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.4287 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6153 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5458 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.4102 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 50.9294 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -61.1406 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 174.1565 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 62.0865 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -71.6133 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 176.3167 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) 58.8336 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) -179.6263 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -64.369 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -68.9484 -DE/DX = 0.0 ! ! 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 27 minutes 46.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:12:18 2018.