Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73239/Gau-24328.inp -scrdir=/home/scan-user-1/run/73239/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24329. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921090.cx1b/rwf ------------------------------------------------ # opt=calcall b3lyp/6-31g(d,p) geom=connectivity ------------------------------------------------ 1/10=4,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------- [S(CH3)3]+ Frequency Analysis ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.00003 0.00005 -0.52112 C 1.16381 1.16146 0.26544 H 2.16507 0.90282 -0.08402 H 0.90548 2.16355 -0.08193 H 1.09723 1.09321 1.35267 C -1.58785 0.42699 0.26544 H -1.86455 1.42363 -0.08343 H -2.32642 -0.29761 -0.08246 H -1.49589 0.40283 1.35269 C 0.42411 -1.5885 0.26541 H -0.30167 -2.32597 -0.08232 H 1.42026 -1.8667 -0.08372 H 0.40048 -1.49622 1.35266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8227 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8227 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8226 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.7544 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.7415 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 102.7476 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.2512 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 107.2486 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 110.5542 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 109.4333 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 111.1037 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 111.0994 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 107.2644 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 107.2415 calculate D2E/DX2 analytically ! ! A12 A(1,6,9) 110.5679 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.4325 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 111.0971 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 111.0878 calculate D2E/DX2 analytically ! ! A16 A(1,10,11) 107.2557 calculate D2E/DX2 analytically ! ! A17 A(1,10,12) 107.2454 calculate D2E/DX2 analytically ! ! A18 A(1,10,13) 110.5584 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 109.4317 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 111.1045 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 111.0949 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 174.5619 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -67.9735 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 53.2908 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 68.1144 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -174.4209 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -53.1566 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 68.0914 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -174.4417 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) -53.188 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 174.5341 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,8) -67.999 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,9) 53.2547 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 174.4513 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) -68.0853 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,13) 53.1738 calculate D2E/DX2 analytically ! ! D16 D(6,1,10,11) 67.9986 calculate D2E/DX2 analytically ! ! D17 D(6,1,10,12) -174.5379 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,13) -53.2788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000028 0.000045 -0.521116 2 6 0 1.163809 1.161464 0.265442 3 1 0 2.165068 0.902819 -0.084024 4 1 0 0.905480 2.163546 -0.081933 5 1 0 1.097235 1.093208 1.352669 6 6 0 -1.587845 0.426991 0.265435 7 1 0 -1.864554 1.423631 -0.083429 8 1 0 -2.326421 -0.297613 -0.082458 9 1 0 -1.495893 0.402827 1.352688 10 6 0 0.424112 -1.588495 0.265412 11 1 0 -0.301670 -2.325971 -0.082323 12 1 0 1.420263 -1.866697 -0.083716 13 1 0 0.400483 -1.496220 1.352656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822659 0.000000 3 H 2.386146 1.091578 0.000000 4 H 2.386119 1.091591 1.782133 0.000000 5 H 2.431062 1.091400 1.800167 1.800132 0.000000 6 C 1.822665 2.847991 3.799064 3.058261 2.972470 7 H 2.386341 3.059645 4.063139 2.867153 3.308134 8 H 2.386027 3.798901 4.649141 4.062325 3.964264 9 H 2.431252 2.971809 3.964438 3.305278 2.683456 10 C 1.822630 2.847705 3.059359 3.798707 2.970985 11 H 2.386185 3.798786 4.063236 4.648976 3.963196 12 H 2.386058 3.058993 2.867918 4.062987 3.305841 13 H 2.431098 2.971193 3.306539 3.963200 2.681530 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091593 1.782134 0.000000 9 H 1.091402 1.800107 1.800010 0.000000 10 C 2.847833 3.799024 3.058238 2.972196 0.000000 11 H 3.058428 4.062280 2.865982 3.306322 1.091581 12 H 3.798898 4.649331 4.061978 3.964588 1.091606 13 H 2.972245 3.964626 3.306390 2.683770 1.091409 11 12 13 11 H 0.000000 12 H 1.782130 0.000000 13 H 1.800186 1.800102 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000028 -0.000045 -0.521116 2 6 0 -1.163148 -1.162126 0.265442 3 1 0 -2.164554 -0.904051 -0.084024 4 1 0 -0.904249 -2.164061 -0.081933 5 1 0 -1.096613 -1.093832 1.352669 6 6 0 1.588088 -0.426087 0.265435 7 1 0 1.865364 -1.422570 -0.083429 8 1 0 2.326251 0.298937 -0.082458 9 1 0 1.496122 -0.401976 1.352688 10 6 0 -0.425016 1.588254 0.265412 11 1 0 0.300346 2.326143 -0.082323 12 1 0 -1.421325 1.865889 -0.083716 13 1 0 -0.401334 1.495992 1.352656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076300 5.9065528 3.6662691 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9391117840 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683291337 A.U. after 11 cycles Convg = 0.2317D-08 -V/T = 2.0050 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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=18796819. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.63D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.44D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.10D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.90D-05. 11 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.31D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.63D-14 3.47D-08. Inverted reduced A of dimension 209 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81206 -0.66853 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17626 -0.17623 -0.13429 -0.09933 -0.05811 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02779 -0.02774 -0.00502 Alpha virt. eigenvalues -- -0.00485 0.01357 0.16088 0.17616 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48789 0.48800 0.56392 Alpha virt. eigenvalues -- 0.58595 0.59300 0.59317 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65521 0.66936 0.71066 0.71074 0.71727 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80387 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10793 1.10804 1.21620 1.24090 1.24094 Alpha virt. eigenvalues -- 1.31732 1.31735 1.39904 1.74936 1.81886 Alpha virt. eigenvalues -- 1.81888 1.82555 1.82574 1.84392 1.84394 Alpha virt. eigenvalues -- 1.87306 1.87309 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14997 2.15002 2.15223 2.15338 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38459 2.42217 2.42229 2.59523 Alpha virt. eigenvalues -- 2.59525 2.62132 2.63297 2.63882 2.63885 Alpha virt. eigenvalues -- 2.93728 2.99008 2.99011 3.18691 3.20241 Alpha virt. eigenvalues -- 3.20243 3.21842 3.22611 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23992 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971454 0.250586 -0.030595 -0.030588 -0.032215 0.250609 2 C 0.250586 5.162910 0.381896 0.381886 0.376168 -0.030102 3 H -0.030595 0.381896 0.462049 -0.014795 -0.018447 0.002099 4 H -0.030588 0.381886 -0.014795 0.462092 -0.018443 -0.000575 5 H -0.032215 0.376168 -0.018447 -0.018443 0.492228 -0.004095 6 C 0.250609 -0.030102 0.002099 -0.000575 -0.004095 5.162886 7 H -0.030581 -0.000571 0.000001 0.001494 -0.000282 0.381893 8 H -0.030597 0.002099 -0.000052 0.000001 0.000005 0.381881 9 H -0.032211 -0.004098 0.000005 -0.000283 0.004019 0.376162 10 C 0.250610 -0.030111 -0.000568 0.002099 -0.004109 -0.030094 11 H -0.030584 0.002099 0.000000 -0.000053 0.000005 -0.000578 12 H -0.030605 -0.000568 0.001491 0.000001 -0.000283 0.002100 13 H -0.032220 -0.004107 -0.000283 0.000005 0.004033 -0.004095 7 8 9 10 11 12 1 S -0.030581 -0.030597 -0.032211 0.250610 -0.030584 -0.030605 2 C -0.000571 0.002099 -0.004098 -0.030111 0.002099 -0.000568 3 H 0.000001 -0.000052 0.000005 -0.000568 0.000000 0.001491 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000053 0.000001 5 H -0.000282 0.000005 0.004019 -0.004109 0.000005 -0.000283 6 C 0.381893 0.381881 0.376162 -0.030094 -0.000578 0.002100 7 H 0.462046 -0.014794 -0.018451 0.002098 0.000001 -0.000052 8 H -0.014794 0.462122 -0.018453 -0.000577 0.001498 0.000001 9 H -0.018451 -0.018453 0.492237 -0.004095 -0.000283 0.000005 10 C 0.002098 -0.000577 -0.004095 5.162877 0.381884 0.381892 11 H 0.000001 0.001498 -0.000283 0.381884 0.462078 -0.014796 12 H -0.000052 0.000001 0.000005 0.381892 -0.014796 0.462092 13 H 0.000005 -0.000283 0.004016 0.376167 -0.018438 -0.018454 13 1 S -0.032220 2 C -0.004107 3 H -0.000283 4 H 0.000005 5 H 0.004033 6 C -0.004095 7 H 0.000005 8 H -0.000283 9 H 0.004016 10 C 0.376167 11 H -0.018438 12 H -0.018454 13 H 0.492232 Mulliken atomic charges: 1 1 S 0.556938 2 C -0.488087 3 H 0.217200 4 H 0.217159 5 H 0.201416 6 C -0.488089 7 H 0.217193 8 H 0.217150 9 H 0.201429 10 C -0.488075 11 H 0.217166 12 H 0.217178 13 H 0.201422 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556938 2 C 0.147688 6 C 0.147683 10 C 0.147691 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 S 0.388047 2 C -0.005537 3 H 0.082591 4 H 0.082568 5 H 0.044482 6 C -0.005755 7 H 0.082612 8 H 0.082540 9 H 0.044500 10 C -0.005706 11 H 0.082576 12 H 0.082594 13 H 0.044489 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.388047 2 C 0.204103 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.203896 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.203954 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 413.9674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8888 YY= -22.8903 ZZ= -30.6370 XY= -0.0003 XZ= 0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5832 YY= 2.5817 ZZ= -5.1650 XY= -0.0003 XZ= 0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1278 YYY= 2.1299 ZZZ= 5.4639 XYY= -2.1214 XXY= -2.1320 XXZ= -0.7862 XZZ= -0.0043 YZZ= 0.0003 YYZ= -0.7846 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2462 YYYY= -194.1984 ZZZZ= -76.3805 XXXY= 0.0032 XXXZ= 1.8383 YYYX= -0.0037 YYYZ= 1.8241 ZZZX= -0.0042 ZZZY= 0.0004 XXYY= -64.7312 XXZZ= -50.5146 YYZZ= -50.5201 XXYZ= -1.8253 YYXZ= -1.8231 ZZXY= -0.0057 N-N= 1.859391117840D+02 E-N=-1.583502336602D+03 KE= 5.151292964093D+02 Exact polarizability: 52.246 -0.001 52.242 0.001 0.000 39.245 Approx polarizability: 72.308 -0.001 72.302 0.001 0.000 57.980 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006564 0.000019813 -0.000011236 2 6 -0.000023937 0.000006086 0.000004952 3 1 0.000012362 -0.000008351 0.000002869 4 1 0.000002485 0.000007723 0.000001032 5 1 0.000031668 0.000034024 -0.000084027 6 6 -0.000036353 -0.000017096 0.000049921 7 1 0.000046209 -0.000013903 -0.000010584 8 1 -0.000004005 -0.000000493 -0.000003940 9 1 0.000000196 -0.000009532 0.000006834 10 6 0.000031809 -0.000023592 0.000034495 11 1 -0.000010898 -0.000000548 0.000004695 12 1 -0.000021302 0.000029095 0.000003709 13 1 -0.000021670 -0.000023226 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084027 RMS 0.000024102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077603 RMS 0.000025801 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00194 0.00265 0.00302 0.04391 0.05418 Eigenvalues --- 0.05535 0.05576 0.05696 0.05697 0.06022 Eigenvalues --- 0.08850 0.09002 0.10828 0.10840 0.11366 Eigenvalues --- 0.13384 0.14227 0.14270 0.16109 0.18206 Eigenvalues --- 0.18270 0.22356 0.22436 0.22548 0.34946 Eigenvalues --- 0.34951 0.34961 0.35024 0.35025 0.35029 Eigenvalues --- 0.35378 0.35408 0.35409 RFO step: Lambda=-9.33091344D-07 EMin= 1.94232222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300827 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44433 0.00003 0.00000 0.00000 0.00000 3.44433 R2 3.44434 -0.00001 0.00000 0.00003 0.00003 3.44437 R3 3.44427 0.00002 0.00000 0.00010 0.00010 3.44438 R4 2.06278 0.00001 0.00000 0.00003 0.00003 2.06282 R5 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 R6 2.06245 -0.00008 0.00000 -0.00021 -0.00021 2.06224 R7 2.06280 -0.00002 0.00000 -0.00005 -0.00005 2.06276 R8 2.06281 0.00001 0.00000 0.00000 0.00000 2.06282 R9 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R10 2.06279 0.00001 0.00000 0.00003 0.00003 2.06282 R11 2.06284 -0.00003 0.00000 -0.00008 -0.00008 2.06276 R12 2.06246 -0.00001 0.00000 -0.00001 -0.00001 2.06245 A1 1.79340 0.00002 0.00000 0.00028 0.00028 1.79369 A2 1.79318 0.00005 0.00000 0.00050 0.00050 1.79368 A3 1.79328 -0.00004 0.00000 -0.00012 -0.00012 1.79317 A4 1.87189 0.00000 0.00000 -0.00005 -0.00005 1.87184 A5 1.87184 0.00001 0.00000 0.00000 0.00000 1.87184 A6 1.92953 0.00004 0.00000 0.00043 0.00043 1.92997 A7 1.90997 0.00000 0.00000 0.00005 0.00005 1.91002 A8 1.93912 -0.00003 0.00000 -0.00025 -0.00025 1.93888 A9 1.93905 -0.00003 0.00000 -0.00017 -0.00017 1.93888 A10 1.87212 -0.00007 0.00000 -0.00046 -0.00046 1.87166 A11 1.87172 0.00000 0.00000 -0.00005 -0.00005 1.87167 A12 1.92977 0.00002 0.00000 0.00008 0.00008 1.92985 A13 1.90996 0.00002 0.00000 0.00008 0.00008 1.91004 A14 1.93901 0.00003 0.00000 0.00014 0.00014 1.93915 A15 1.93885 0.00000 0.00000 0.00018 0.00018 1.93903 A16 1.87197 -0.00002 0.00000 -0.00030 -0.00030 1.87167 A17 1.87178 -0.00004 0.00000 -0.00013 -0.00013 1.87166 A18 1.92961 0.00004 0.00000 0.00024 0.00024 1.92985 A19 1.90994 0.00002 0.00000 0.00010 0.00010 1.91004 A20 1.93914 -0.00002 0.00000 -0.00011 -0.00011 1.93903 A21 1.93897 0.00001 0.00000 0.00018 0.00018 1.93915 D1 3.04668 -0.00002 0.00000 -0.00120 -0.00120 3.04548 D2 -1.18636 -0.00001 0.00000 -0.00117 -0.00117 -1.18753 D3 0.93010 -0.00001 0.00000 -0.00113 -0.00113 0.92897 D4 1.18882 0.00000 0.00000 -0.00132 -0.00132 1.18750 D5 -3.04422 0.00001 0.00000 -0.00128 -0.00128 -3.04550 D6 -0.92776 0.00001 0.00000 -0.00124 -0.00124 -0.92900 D7 1.18842 -0.00003 0.00000 -0.00484 -0.00484 1.18358 D8 -3.04458 -0.00004 0.00000 -0.00500 -0.00500 -3.04959 D9 -0.92831 -0.00003 0.00000 -0.00477 -0.00477 -0.93308 D10 3.04619 0.00001 0.00000 -0.00425 -0.00425 3.04194 D11 -1.18681 0.00000 0.00000 -0.00441 -0.00441 -1.19122 D12 0.92947 0.00002 0.00000 -0.00418 -0.00418 0.92529 D13 3.04475 0.00003 0.00000 0.00483 0.00483 3.04958 D14 -1.18831 0.00002 0.00000 0.00473 0.00473 -1.18359 D15 0.92806 0.00003 0.00000 0.00501 0.00501 0.93307 D16 1.18680 0.00000 0.00000 0.00441 0.00441 1.19121 D17 -3.04626 -0.00001 0.00000 0.00431 0.00431 -3.04196 D18 -0.92989 0.00001 0.00000 0.00459 0.00459 -0.92530 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008033 0.001800 NO RMS Displacement 0.003008 0.001200 NO Predicted change in Energy=-4.665456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000433 -0.000293 -0.520738 2 6 0 1.163858 1.161821 0.264120 3 1 0 2.165016 0.902210 -0.084975 4 1 0 0.905920 2.163499 -0.084722 5 1 0 1.097629 1.095490 1.351377 6 6 0 -1.587963 0.426675 0.266421 7 1 0 -1.862281 1.425033 -0.079327 8 1 0 -2.327619 -0.295304 -0.084630 9 1 0 -1.496747 0.398576 1.353640 10 6 0 0.423971 -1.588726 0.265991 11 1 0 -0.299362 -2.327062 -0.085051 12 1 0 1.421777 -1.864693 -0.080038 13 1 0 0.396273 -1.497691 1.353236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822659 0.000000 3 H 2.386121 1.091596 0.000000 4 H 2.386123 1.091596 1.782182 0.000000 5 H 2.431316 1.091289 1.799938 1.799938 0.000000 6 C 1.822683 2.848327 3.799272 3.059300 2.972684 7 H 2.385975 3.056919 4.061096 2.865012 3.304025 8 H 2.386004 3.799375 4.649496 4.062202 3.965949 9 H 2.431326 2.974628 3.966329 3.310083 2.686351 10 C 1.822685 2.848323 3.059278 3.799272 2.972691 11 H 2.386008 3.799373 4.062186 4.649499 3.965952 12 H 2.385977 3.056919 2.864993 4.061092 3.304044 13 H 2.431328 2.974619 3.310049 3.966330 2.686352 6 7 8 9 10 6 C 0.000000 7 H 1.091564 0.000000 8 H 1.091596 1.782170 0.000000 9 H 1.091400 1.800173 1.800122 0.000000 10 C 2.847757 3.798544 3.060575 2.970102 0.000000 11 H 3.060570 4.064599 2.870865 3.306458 1.091596 12 H 3.798544 4.648369 4.064600 3.961767 1.091564 13 H 2.970108 3.961769 3.306475 2.679431 1.091401 11 12 13 11 H 0.000000 12 H 1.782170 0.000000 13 H 1.800121 1.800173 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000168 -0.000003 -0.520899 2 6 0 -1.644479 -0.004021 0.265430 3 1 0 -2.172090 0.885790 -0.083062 4 1 0 -2.167745 -0.896387 -0.083077 5 1 0 -1.549774 -0.003799 1.352602 6 6 0 0.825884 -1.421862 0.265312 7 1 0 0.316580 -2.323417 -0.080114 8 1 0 1.859137 -1.430890 -0.086664 9 1 0 0.781946 -1.337802 1.352583 10 6 0 0.818915 1.425886 0.265310 11 1 0 1.852116 1.439966 -0.086654 12 1 0 0.305213 2.324938 -0.080127 13 1 0 0.775379 1.341621 1.352582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9080382 5.9056045 3.6655881 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9342029941 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683278605 A.U. after 11 cycles Convg = 0.1138D-08 -V/T = 2.0050 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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=18796819. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.27D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.02D-07 6.90D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.34D-11 1.62D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.66D-14 3.43D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027643 0.000025348 0.000011416 2 6 -0.000026868 -0.000029535 -0.000054281 3 1 -0.000003448 0.000013678 -0.000014327 4 1 0.000011098 -0.000004552 -0.000014402 5 1 -0.000027717 -0.000026733 0.000044731 6 6 -0.000000440 0.000000114 -0.000021873 7 1 -0.000021331 -0.000000082 0.000006569 8 1 -0.000016415 0.000016166 0.000004435 9 1 0.000035566 0.000009074 0.000027587 10 6 -0.000004525 -0.000002830 -0.000023169 11 1 0.000017242 -0.000015664 0.000003903 12 1 0.000000317 -0.000021505 0.000005869 13 1 0.000008876 0.000036521 0.000023543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054281 RMS 0.000021207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065325 RMS 0.000025203 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 1.27D-05 DEPred=-4.67D-07 R=-2.73D+01 Trust test=-2.73D+01 RLast= 1.63D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00183 0.00263 0.00277 0.04488 0.05413 Eigenvalues --- 0.05545 0.05553 0.05695 0.05702 0.06023 Eigenvalues --- 0.08879 0.08885 0.10825 0.10833 0.11360 Eigenvalues --- 0.13358 0.14206 0.14218 0.16109 0.18186 Eigenvalues --- 0.18236 0.22311 0.22339 0.22428 0.34964 Eigenvalues --- 0.34970 0.34982 0.35017 0.35021 0.35022 Eigenvalues --- 0.35381 0.35409 0.35414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.04356906D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68145 0.31855 Iteration 1 RMS(Cart)= 0.00050555 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44433 -0.00007 0.00000 -0.00017 -0.00017 3.44415 R2 3.44437 0.00001 -0.00001 0.00007 0.00006 3.44443 R3 3.44438 0.00001 -0.00003 0.00009 0.00006 3.44443 R4 2.06282 0.00000 -0.00001 0.00000 -0.00001 2.06281 R5 2.06282 0.00000 0.00000 0.00000 -0.00001 2.06281 R6 2.06224 0.00005 0.00007 0.00004 0.00010 2.06234 R7 2.06276 0.00000 0.00001 0.00000 0.00001 2.06277 R8 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281 R9 2.06245 0.00003 0.00000 0.00005 0.00005 2.06250 R10 2.06282 0.00000 -0.00001 0.00000 -0.00001 2.06281 R11 2.06276 0.00000 0.00003 -0.00001 0.00001 2.06277 R12 2.06245 0.00002 0.00000 0.00004 0.00004 2.06249 A1 1.79369 -0.00004 -0.00009 -0.00031 -0.00040 1.79328 A2 1.79368 -0.00003 -0.00016 -0.00021 -0.00037 1.79331 A3 1.79317 0.00002 0.00004 -0.00006 -0.00002 1.79314 A4 1.87184 0.00002 0.00001 0.00016 0.00017 1.87201 A5 1.87184 0.00001 0.00000 0.00013 0.00013 1.87197 A6 1.92997 -0.00006 -0.00014 -0.00018 -0.00032 1.92965 A7 1.91002 -0.00001 -0.00002 -0.00009 -0.00010 1.90992 A8 1.93888 0.00002 0.00008 -0.00001 0.00007 1.93894 A9 1.93888 0.00002 0.00006 0.00000 0.00005 1.93893 A10 1.87166 0.00003 0.00015 -0.00006 0.00009 1.87175 A11 1.87167 0.00003 0.00002 0.00024 0.00025 1.87192 A12 1.92985 -0.00005 -0.00002 -0.00027 -0.00029 1.92956 A13 1.91004 -0.00002 -0.00003 -0.00006 -0.00009 1.90995 A14 1.93915 0.00000 -0.00005 -0.00001 -0.00005 1.93910 A15 1.93903 0.00001 -0.00006 0.00016 0.00011 1.93913 A16 1.87167 0.00003 0.00009 0.00016 0.00025 1.87192 A17 1.87166 0.00003 0.00004 0.00005 0.00009 1.87175 A18 1.92985 -0.00005 -0.00008 -0.00022 -0.00030 1.92955 A19 1.91004 -0.00002 -0.00003 -0.00006 -0.00009 1.90995 A20 1.93903 0.00002 0.00004 0.00008 0.00011 1.93914 A21 1.93915 0.00000 -0.00006 0.00000 -0.00006 1.93910 D1 3.04548 0.00000 0.00038 -0.00052 -0.00014 3.04533 D2 -1.18753 0.00000 0.00037 -0.00048 -0.00011 -1.18764 D3 0.92897 0.00000 0.00036 -0.00050 -0.00014 0.92883 D4 1.18750 0.00000 0.00042 -0.00030 0.00012 1.18762 D5 -3.04550 0.00000 0.00041 -0.00026 0.00015 -3.04535 D6 -0.92900 0.00000 0.00040 -0.00028 0.00011 -0.92888 D7 1.18358 0.00002 0.00154 -0.00106 0.00048 1.18406 D8 -3.04959 0.00002 0.00159 -0.00105 0.00055 -3.04904 D9 -0.93308 0.00003 0.00152 -0.00086 0.00066 -0.93241 D10 3.04194 -0.00002 0.00135 -0.00140 -0.00004 3.04190 D11 -1.19122 -0.00002 0.00141 -0.00138 0.00003 -1.19119 D12 0.92529 -0.00001 0.00133 -0.00119 0.00014 0.92543 D13 3.04958 -0.00002 -0.00154 0.00110 -0.00044 3.04914 D14 -1.18359 -0.00002 -0.00151 0.00114 -0.00037 -1.18396 D15 0.93307 -0.00003 -0.00160 0.00104 -0.00056 0.93251 D16 1.19121 0.00002 -0.00140 0.00151 0.00011 1.19132 D17 -3.04196 0.00003 -0.00137 0.00155 0.00018 -3.04178 D18 -0.92530 0.00001 -0.00146 0.00145 -0.00001 -0.92531 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.351727D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8227 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8227 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0913 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7706 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7704 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2485 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2487 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.579 -DE/DX = -0.0001 ! ! A7 A(3,2,4) 109.436 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0894 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0894 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2381 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2386 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5723 -DE/DX = -0.0001 ! ! A13 A(7,6,8) 109.4374 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.1053 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0981 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2387 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2381 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5722 -DE/DX = -0.0001 ! ! A19 A(11,10,12) 109.4374 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.098 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.1053 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.4929 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -68.0406 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.2262 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 68.039 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.4945 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.2277 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 67.814 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.7284 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.4614 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.2905 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -68.2519 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.0151 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 174.7279 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -67.8145 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 53.4609 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 68.2512 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -174.2912 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -53.0157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000433 -0.000293 -0.520738 2 6 0 1.163858 1.161821 0.264120 3 1 0 2.165016 0.902210 -0.084975 4 1 0 0.905920 2.163499 -0.084722 5 1 0 1.097629 1.095490 1.351377 6 6 0 -1.587963 0.426675 0.266421 7 1 0 -1.862281 1.425033 -0.079327 8 1 0 -2.327619 -0.295304 -0.084630 9 1 0 -1.496747 0.398576 1.353640 10 6 0 0.423971 -1.588726 0.265991 11 1 0 -0.299362 -2.327062 -0.085051 12 1 0 1.421777 -1.864693 -0.080038 13 1 0 0.396273 -1.497691 1.353236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822659 0.000000 3 H 2.386121 1.091596 0.000000 4 H 2.386123 1.091596 1.782182 0.000000 5 H 2.431316 1.091289 1.799938 1.799938 0.000000 6 C 1.822683 2.848327 3.799272 3.059300 2.972684 7 H 2.385975 3.056919 4.061096 2.865012 3.304025 8 H 2.386004 3.799375 4.649496 4.062202 3.965949 9 H 2.431326 2.974628 3.966329 3.310083 2.686351 10 C 1.822685 2.848323 3.059278 3.799272 2.972691 11 H 2.386008 3.799373 4.062186 4.649499 3.965952 12 H 2.385977 3.056919 2.864993 4.061092 3.304044 13 H 2.431328 2.974619 3.310049 3.966330 2.686352 6 7 8 9 10 6 C 0.000000 7 H 1.091564 0.000000 8 H 1.091596 1.782170 0.000000 9 H 1.091400 1.800173 1.800122 0.000000 10 C 2.847757 3.798544 3.060575 2.970102 0.000000 11 H 3.060570 4.064599 2.870865 3.306458 1.091596 12 H 3.798544 4.648369 4.064600 3.961767 1.091564 13 H 2.970108 3.961769 3.306475 2.679431 1.091401 11 12 13 11 H 0.000000 12 H 1.782170 0.000000 13 H 1.800121 1.800173 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000168 -0.000003 -0.520899 2 6 0 -1.644479 -0.004021 0.265430 3 1 0 -2.172090 0.885790 -0.083062 4 1 0 -2.167745 -0.896387 -0.083077 5 1 0 -1.549774 -0.003799 1.352602 6 6 0 0.825884 -1.421862 0.265312 7 1 0 0.316580 -2.323417 -0.080114 8 1 0 1.859137 -1.430890 -0.086664 9 1 0 0.781946 -1.337802 1.352583 10 6 0 0.818915 1.425886 0.265310 11 1 0 1.852116 1.439966 -0.086654 12 1 0 0.305213 2.324938 -0.080127 13 1 0 0.775379 1.341621 1.352582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9080382 5.9056045 3.6655881 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16706 -10.41827 -10.41827 -10.41825 -8.22559 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18208 -1.06904 -0.92094 Alpha occ. eigenvalues -- -0.92092 -0.81205 -0.66849 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62226 -0.62218 -0.60269 -0.58061 -0.58059 Alpha occ. eigenvalues -- -0.51509 Alpha virt. eigenvalues -- -0.17629 -0.17616 -0.13429 -0.09934 -0.05814 Alpha virt. eigenvalues -- -0.05806 -0.05745 -0.02786 -0.02768 -0.00525 Alpha virt. eigenvalues -- -0.00464 0.01358 0.16090 0.17617 0.17622 Alpha virt. eigenvalues -- 0.23363 0.23372 0.25262 0.37265 0.39645 Alpha virt. eigenvalues -- 0.39648 0.45545 0.48769 0.48812 0.56396 Alpha virt. eigenvalues -- 0.58581 0.59285 0.59343 0.65036 0.65040 Alpha virt. eigenvalues -- 0.65524 0.66941 0.71053 0.71082 0.71718 Alpha virt. eigenvalues -- 0.71737 0.71844 0.80388 0.80389 1.09292 Alpha virt. eigenvalues -- 1.10786 1.10795 1.21619 1.24083 1.24096 Alpha virt. eigenvalues -- 1.31736 1.31740 1.39903 1.74937 1.81883 Alpha virt. eigenvalues -- 1.81897 1.82552 1.82575 1.84387 1.84389 Alpha virt. eigenvalues -- 1.87305 1.87314 1.89732 1.91312 1.91314 Alpha virt. eigenvalues -- 2.14992 2.15004 2.15223 2.15342 2.16390 Alpha virt. eigenvalues -- 2.16399 2.38453 2.42209 2.42238 2.59524 Alpha virt. eigenvalues -- 2.59533 2.62132 2.63302 2.63882 2.63887 Alpha virt. eigenvalues -- 2.93733 2.99014 2.99014 3.18696 3.20245 Alpha virt. eigenvalues -- 3.20250 3.21844 3.22606 3.22618 3.70237 Alpha virt. eigenvalues -- 4.20637 4.23990 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971430 0.250586 -0.030585 -0.030585 -0.032209 0.250598 2 C 0.250586 5.162884 0.381886 0.381886 0.376179 -0.030082 3 H -0.030585 0.381886 0.462086 -0.014789 -0.018457 0.002097 4 H -0.030585 0.381886 -0.014789 0.462086 -0.018457 -0.000578 5 H -0.032209 0.376179 -0.018457 -0.018457 0.492212 -0.004085 6 C 0.250598 -0.030082 0.002097 -0.000578 -0.004085 5.162866 7 H -0.030591 -0.000586 0.000001 0.001502 -0.000283 0.381872 8 H -0.030618 0.002099 -0.000052 0.000001 0.000005 0.381909 9 H -0.032198 -0.004076 0.000004 -0.000281 0.003997 0.376172 10 C 0.250599 -0.030082 -0.000578 0.002097 -0.004085 -0.030103 11 H -0.030618 0.002099 0.000001 -0.000052 0.000005 -0.000553 12 H -0.030591 -0.000586 0.001502 0.000001 -0.000283 0.002100 13 H -0.032199 -0.004076 -0.000281 0.000004 0.003997 -0.004124 7 8 9 10 11 12 1 S -0.030591 -0.030618 -0.032198 0.250599 -0.030618 -0.030591 2 C -0.000586 0.002099 -0.004076 -0.030082 0.002099 -0.000586 3 H 0.000001 -0.000052 0.000004 -0.000578 0.000001 0.001502 4 H 0.001502 0.000001 -0.000281 0.002097 -0.000052 0.000001 5 H -0.000283 0.000005 0.003997 -0.004085 0.000005 -0.000283 6 C 0.381872 0.381909 0.376172 -0.030103 -0.000553 0.002100 7 H 0.462162 -0.014794 -0.018432 0.002100 0.000000 -0.000053 8 H -0.014794 0.462043 -0.018461 -0.000553 0.001479 0.000000 9 H -0.018432 -0.018461 0.492182 -0.004125 -0.000283 0.000006 10 C 0.002100 -0.000553 -0.004125 5.162868 0.381909 0.381872 11 H 0.000000 0.001479 -0.000283 0.381909 0.462042 -0.014793 12 H -0.000053 0.000000 0.000006 0.381872 -0.014793 0.462162 13 H 0.000006 -0.000283 0.004050 0.376172 -0.018461 -0.018432 13 1 S -0.032199 2 C -0.004076 3 H -0.000281 4 H 0.000004 5 H 0.003997 6 C -0.004124 7 H 0.000006 8 H -0.000283 9 H 0.004050 10 C 0.376172 11 H -0.018461 12 H -0.018432 13 H 0.492182 Mulliken atomic charges: 1 1 S 0.556981 2 C -0.488131 3 H 0.217164 4 H 0.217165 5 H 0.201465 6 C -0.488088 7 H 0.217095 8 H 0.217227 9 H 0.201445 10 C -0.488090 11 H 0.217227 12 H 0.217096 13 H 0.201445 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556981 2 C 0.147663 6 C 0.147679 10 C 0.147678 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 S 0.387981 2 C -0.005753 3 H 0.082554 4 H 0.082555 5 H 0.044528 6 C -0.005559 7 H 0.082513 8 H 0.082618 9 H 0.044495 10 C -0.005558 11 H 0.082620 12 H 0.082512 13 H 0.044494 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.387981 2 C 0.203884 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.204067 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.204068 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 414.0047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8863 YY= -22.8910 ZZ= -30.6366 XY= 0.0000 XZ= -0.0012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5849 YY= 2.5803 ZZ= -5.1653 XY= 0.0000 XZ= -0.0012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0252 YYY= 0.0221 ZZZ= 5.4664 XYY= 3.0027 XXY= -0.0221 XXZ= -0.7913 XZZ= 0.0177 YZZ= 0.0000 YYZ= -0.7780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3384 YYYY= -194.2355 ZZZZ= -76.3567 XXXY= -0.0002 XXXZ= -2.6199 YYYX= 0.0003 YYYZ= 0.0188 ZZZX= 0.0203 ZZZY= 0.0000 XXYY= -64.7216 XXZZ= -50.4928 YYZZ= -50.5340 XXYZ= -0.0189 YYXZ= 2.5732 ZZXY= 0.0002 N-N= 1.859342029941D+02 E-N=-1.583492899550D+03 KE= 5.151294257155D+02 Exact polarizability: 52.252 0.000 52.239 0.000 0.000 39.243 Approx polarizability: 72.317 0.000 72.299 0.003 0.000 57.974 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -13.7218 -10.4420 -0.0038 -0.0027 0.0046 22.5558 Low frequencies --- 158.5561 194.3859 197.8911 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 -- 158.4695 194.3831 197.8726 Red. masses -- 1.0178 1.0391 1.0394 Frc consts -- 0.0151 0.0231 0.0240 IR Inten -- 0.0001 0.0567 0.0558 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.04 0.00 0.01 0.00 3 1 -0.11 -0.14 -0.25 0.00 0.01 0.07 0.19 0.27 0.36 4 1 0.11 -0.14 0.25 -0.02 0.01 0.03 -0.19 0.27 -0.37 5 1 0.00 0.34 0.00 0.03 -0.02 0.03 0.00 -0.45 0.00 6 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 0.03 7 1 0.20 -0.02 -0.27 0.28 -0.03 -0.35 0.15 -0.02 -0.11 8 1 0.08 0.18 0.27 0.12 0.26 0.28 0.06 0.13 0.21 9 1 -0.30 -0.18 0.00 -0.32 -0.22 -0.02 -0.18 -0.07 0.03 10 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.03 11 1 -0.08 0.18 -0.27 0.11 -0.25 0.27 -0.07 0.15 -0.23 12 1 -0.20 -0.03 0.27 0.27 0.03 -0.34 -0.17 -0.02 0.14 13 1 0.30 -0.17 0.00 -0.31 0.21 -0.02 0.21 -0.08 -0.03 4 5 6 A A A Frequencies -- 255.0081 255.3706 287.0132 Red. masses -- 2.5353 2.5279 2.8049 Frc consts -- 0.0971 0.0971 0.1361 IR Inten -- 0.0831 0.0890 0.0203 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.01 0.01 0.01 -0.09 0.00 -0.01 0.00 0.17 2 6 0.12 -0.03 0.05 0.01 0.24 0.01 -0.14 0.00 -0.11 3 1 0.07 -0.04 0.11 0.23 0.32 -0.12 -0.05 0.00 -0.26 4 1 0.12 -0.04 0.08 -0.21 0.32 0.14 -0.05 0.00 -0.26 5 1 0.18 -0.04 0.05 0.02 0.38 0.01 -0.42 0.00 -0.09 6 6 -0.16 -0.16 -0.03 0.14 -0.06 -0.06 0.08 -0.10 -0.10 7 1 -0.35 -0.01 -0.17 0.19 -0.09 -0.05 0.04 -0.03 -0.22 8 1 -0.14 -0.37 0.05 0.11 0.06 -0.16 0.02 -0.02 -0.26 9 1 -0.24 -0.27 -0.03 0.24 -0.09 -0.05 0.23 -0.32 -0.08 10 6 -0.12 0.17 -0.04 -0.17 -0.02 0.05 0.08 0.10 -0.10 11 1 -0.11 0.34 0.01 -0.14 0.14 0.17 0.02 0.02 -0.27 12 1 -0.29 0.03 -0.18 -0.27 -0.09 0.00 0.04 0.03 -0.22 13 1 -0.18 0.29 -0.04 -0.29 -0.03 0.04 0.24 0.32 -0.08 7 8 9 A A A Frequencies -- 623.6603 704.2968 704.6464 Red. masses -- 4.9159 6.0808 6.0918 Frc consts -- 1.1265 1.7771 1.7821 IR Inten -- 2.3488 1.1595 1.1463 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.25 -0.01 0.00 0.01 0.25 0.00 2 6 0.29 0.00 -0.11 -0.40 0.00 0.18 -0.01 0.04 0.00 3 1 0.28 -0.02 -0.16 -0.30 0.04 0.15 -0.21 -0.05 0.09 4 1 0.28 0.02 -0.16 -0.31 -0.04 0.16 0.19 -0.05 -0.08 5 1 0.09 0.00 -0.09 -0.26 0.00 0.17 -0.01 -0.06 0.00 6 6 -0.14 0.25 -0.11 -0.08 0.19 -0.09 0.19 -0.28 0.15 7 1 -0.12 0.26 -0.16 -0.18 0.28 -0.15 0.03 -0.17 0.09 8 1 -0.16 0.23 -0.16 -0.05 -0.04 -0.01 0.19 -0.31 0.18 9 1 -0.05 0.08 -0.09 -0.11 0.09 -0.09 0.08 -0.21 0.14 10 6 -0.14 -0.25 -0.11 -0.07 -0.18 -0.09 -0.19 -0.29 -0.16 11 1 -0.16 -0.23 -0.16 -0.04 0.05 0.00 -0.19 -0.31 -0.18 12 1 -0.12 -0.26 -0.16 -0.18 -0.27 -0.14 -0.04 -0.18 -0.10 13 1 -0.05 -0.08 -0.09 -0.11 -0.08 -0.08 -0.09 -0.21 -0.15 10 11 12 A A A Frequencies -- 917.2635 956.4708 957.0879 Red. masses -- 1.1572 1.1707 1.1708 Frc consts -- 0.5737 0.6310 0.6319 IR Inten -- 0.0000 1.0597 1.0603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 2 6 0.00 -0.07 0.00 0.03 0.00 0.08 0.00 0.03 0.00 3 1 0.35 0.10 -0.12 0.18 -0.05 -0.29 -0.17 -0.05 0.06 4 1 -0.35 0.09 0.12 0.17 0.06 -0.28 0.18 -0.04 -0.08 5 1 0.00 0.17 0.00 -0.58 0.00 0.14 -0.02 -0.10 0.01 6 6 0.06 0.03 0.00 0.03 0.00 -0.04 0.00 0.03 0.07 7 1 -0.26 0.26 -0.12 -0.08 0.01 0.09 -0.10 0.22 -0.28 8 1 0.09 -0.35 0.12 0.11 -0.21 0.21 -0.09 0.02 -0.21 9 1 -0.15 -0.09 0.00 -0.22 0.22 -0.07 0.20 -0.44 0.12 10 6 -0.06 0.03 0.00 0.03 0.00 -0.04 0.00 0.03 -0.07 11 1 -0.09 -0.35 -0.12 0.11 0.21 0.19 0.10 0.03 0.22 12 1 0.26 0.26 0.12 -0.09 -0.03 0.07 0.09 0.22 0.28 13 1 0.15 -0.09 0.00 -0.21 -0.19 -0.06 -0.21 -0.46 -0.12 13 14 15 A A A Frequencies -- 1070.8234 1071.0780 1076.1508 Red. masses -- 1.3312 1.3314 1.3688 Frc consts -- 0.8993 0.8999 0.9340 IR Inten -- 11.3024 11.3153 11.8563 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.06 2 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.03 0.00 -0.08 3 1 0.06 -0.02 -0.09 0.47 0.11 -0.14 -0.13 0.06 0.22 4 1 0.06 0.02 -0.09 -0.47 0.10 0.14 -0.13 -0.06 0.22 5 1 -0.20 0.00 0.06 0.00 0.24 0.00 0.43 0.00 -0.12 6 6 -0.08 -0.06 -0.03 -0.05 -0.02 0.04 0.02 -0.02 -0.08 7 1 0.29 -0.35 0.18 0.15 -0.11 -0.02 0.00 -0.12 0.20 8 1 -0.09 0.37 -0.06 -0.12 0.27 -0.16 0.12 -0.11 0.22 9 1 0.11 0.23 -0.04 0.21 -0.11 0.06 -0.22 0.35 -0.12 10 6 -0.08 0.06 -0.03 0.06 -0.02 -0.04 0.02 0.02 -0.08 11 1 -0.09 -0.37 -0.06 0.12 0.27 0.16 0.12 0.11 0.22 12 1 0.29 0.35 0.18 -0.15 -0.12 0.02 0.00 0.12 0.20 13 1 0.11 -0.23 -0.04 -0.21 -0.11 -0.06 -0.22 -0.35 -0.12 16 17 18 A A A Frequencies -- 1369.7639 1370.7926 1407.9059 Red. masses -- 1.1466 1.1463 1.1499 Frc consts -- 1.2675 1.2691 1.3430 IR Inten -- 0.4922 0.5030 1.6656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.08 0.00 0.04 0.00 0.00 0.00 -0.06 0.00 0.03 3 1 0.38 0.16 -0.24 -0.01 0.00 -0.01 0.27 0.11 -0.17 4 1 0.39 -0.15 -0.24 -0.01 0.00 0.02 0.27 -0.11 -0.17 5 1 0.45 0.00 -0.02 -0.01 -0.02 0.00 0.31 0.00 -0.01 6 6 -0.02 0.04 -0.02 -0.03 0.06 -0.03 0.03 -0.05 0.03 7 1 0.17 -0.13 0.11 0.28 -0.22 0.21 -0.23 0.18 -0.17 8 1 0.03 -0.21 0.13 0.05 -0.35 0.20 -0.04 0.29 -0.17 9 1 0.13 -0.19 0.01 0.18 -0.34 0.02 -0.15 0.27 -0.01 10 6 -0.02 -0.03 -0.02 0.03 0.06 0.03 0.03 0.05 0.03 11 1 0.03 0.19 0.13 -0.05 -0.36 -0.20 -0.04 -0.29 -0.17 12 1 0.16 0.12 0.10 -0.28 -0.22 -0.22 -0.23 -0.18 -0.17 13 1 0.12 0.18 0.01 -0.18 -0.35 -0.02 -0.15 -0.27 -0.01 19 20 21 A A A Frequencies -- 1451.3389 1463.6290 1463.7222 Red. masses -- 1.0515 1.0483 1.0482 Frc consts -- 1.3050 1.3232 1.3231 IR Inten -- 0.0177 10.1202 9.9597 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 -0.02 0.00 -0.05 0.00 0.01 -0.01 3 1 -0.06 0.04 0.27 0.26 0.30 0.33 0.08 0.06 0.02 4 1 0.06 0.04 -0.27 0.27 -0.30 0.31 0.05 -0.08 0.13 5 1 0.00 0.42 0.00 -0.30 0.02 0.00 -0.07 -0.08 0.00 6 6 0.03 0.02 0.00 0.00 0.01 0.03 0.01 -0.01 -0.03 7 1 -0.01 -0.07 0.27 0.28 -0.07 -0.20 -0.29 0.05 0.26 8 1 -0.06 0.05 -0.26 -0.10 -0.26 -0.26 0.09 0.29 0.22 9 1 -0.36 -0.22 0.00 -0.15 0.16 0.00 0.08 -0.21 0.00 10 6 -0.03 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.04 11 1 0.06 0.05 0.26 -0.05 0.11 -0.13 -0.12 0.38 -0.31 12 1 0.01 -0.07 -0.27 0.12 0.04 -0.06 0.39 0.08 -0.32 13 1 0.36 -0.21 0.00 -0.10 -0.05 0.00 -0.14 -0.27 0.00 22 23 24 A A A Frequencies -- 1472.3934 1472.4926 1484.2666 Red. masses -- 1.0448 1.0448 1.0434 Frc consts -- 1.3346 1.3348 1.3544 IR Inten -- 24.8294 25.0788 42.1725 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.01 0.01 0.00 -0.04 0.00 0.01 0.00 0.03 3 1 0.02 -0.03 -0.13 -0.10 0.05 0.36 -0.20 -0.22 -0.23 4 1 -0.03 0.00 0.06 0.10 0.06 -0.37 -0.20 0.22 -0.23 5 1 0.03 -0.14 0.00 0.01 0.56 0.00 0.24 0.00 0.00 6 6 0.04 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.03 7 1 -0.02 -0.11 0.39 -0.04 0.03 -0.06 0.28 -0.07 -0.21 8 1 -0.09 0.08 -0.34 0.05 0.02 0.16 -0.09 -0.27 -0.24 9 1 -0.47 -0.30 0.00 0.16 0.04 -0.01 -0.14 0.19 0.00 10 6 0.03 -0.02 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.03 11 1 -0.06 -0.08 -0.23 -0.08 -0.03 -0.30 -0.09 0.27 -0.24 12 1 -0.03 0.08 0.32 0.03 0.08 0.23 0.28 0.07 -0.21 13 1 -0.34 0.24 0.00 -0.37 0.18 0.01 -0.14 -0.19 0.00 25 26 27 A A A Frequencies -- 3074.3253 3075.4876 3075.6596 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7279 5.7318 5.7323 IR Inten -- 0.4655 3.0502 3.1002 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 3 1 0.18 -0.32 0.13 -0.19 0.33 -0.13 0.00 0.00 0.00 4 1 0.18 0.32 0.13 -0.19 -0.33 -0.13 0.00 0.01 0.00 5 1 -0.04 0.00 -0.42 0.05 0.00 0.43 0.00 0.00 0.00 6 6 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 7 1 0.13 0.23 0.09 0.13 0.23 0.09 -0.19 -0.32 -0.13 8 1 -0.27 0.00 0.09 -0.25 0.00 0.09 0.38 0.00 -0.13 9 1 0.02 -0.03 -0.31 0.02 -0.03 -0.29 -0.02 0.04 0.43 10 6 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 0.01 11 1 -0.27 0.00 0.09 -0.26 0.00 0.09 -0.38 0.00 0.13 12 1 0.14 -0.23 0.09 0.14 -0.23 0.09 0.19 -0.32 0.13 13 1 0.02 0.03 -0.31 0.02 0.03 -0.30 0.02 0.04 -0.42 28 29 30 A A A Frequencies -- 3183.9141 3184.9594 3185.0045 Red. masses -- 1.1061 1.1084 1.1083 Frc consts -- 6.6067 6.6244 6.6240 IR Inten -- 0.0141 8.0990 8.6141 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 3 1 0.20 -0.34 0.14 -0.27 0.46 -0.19 -0.01 0.01 0.00 4 1 -0.20 -0.34 -0.14 0.27 0.46 0.19 0.01 0.02 0.01 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 6 6 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.06 0.03 0.00 7 1 0.18 0.32 0.13 0.14 0.25 0.10 -0.21 -0.38 -0.15 8 1 0.39 0.00 -0.14 0.30 0.00 -0.11 -0.49 0.01 0.17 9 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.01 0.01 0.04 10 6 0.05 -0.03 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 11 1 -0.38 -0.01 0.13 -0.27 0.00 0.10 -0.50 -0.01 0.18 12 1 -0.18 0.32 -0.13 -0.13 0.23 -0.09 -0.22 0.39 -0.16 13 1 0.01 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.01 0.04 31 32 33 A A A Frequencies -- 3187.5042 3188.5362 3188.6948 Red. masses -- 1.1105 1.1105 1.1103 Frc consts -- 6.6477 6.6521 6.6516 IR Inten -- 3.1351 1.5976 2.1274 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.06 0.03 0.00 0.07 0.00 0.00 0.00 3 1 -0.13 0.23 -0.08 -0.16 0.28 -0.10 0.00 0.00 0.00 4 1 -0.13 -0.23 -0.08 -0.15 -0.28 -0.10 0.01 0.02 0.00 5 1 -0.05 0.00 -0.49 -0.06 0.00 -0.61 0.00 0.00 0.02 6 6 -0.01 0.02 0.05 0.01 -0.02 -0.04 0.01 -0.03 -0.06 7 1 -0.13 -0.23 -0.08 0.10 0.17 0.06 0.16 0.27 0.09 8 1 0.19 0.00 -0.06 -0.17 0.00 0.05 -0.26 0.00 0.08 9 1 0.02 -0.03 -0.43 -0.02 0.03 0.36 -0.03 0.05 0.55 10 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 -0.01 -0.03 0.06 11 1 0.19 0.00 -0.06 -0.16 0.00 0.05 0.27 0.00 -0.08 12 1 -0.13 0.22 -0.08 0.10 -0.16 0.06 -0.16 0.27 -0.10 13 1 0.02 0.04 -0.43 -0.02 -0.03 0.34 0.03 0.05 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.47216 305.59805 492.34698 X 1.00000 0.00008 -0.00001 Y -0.00008 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28354 0.28342 0.17592 Rotational constants (GHZ): 5.90804 5.90560 3.66559 Zero-point vibrational energy 303432.7 (Joules/Mol) 72.52216 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.00 279.67 284.69 366.90 367.42 (Kelvin) 412.95 897.31 1013.32 1013.83 1319.74 1376.15 1377.03 1540.67 1541.04 1548.34 1970.78 1972.26 2025.66 2088.15 2105.83 2105.97 2118.44 2118.59 2135.53 4423.26 4424.94 4425.18 4580.94 4582.44 4582.51 4586.10 4587.59 4587.81 Zero-point correction= 0.115571 (Hartree/Particle) Thermal correction to Energy= 0.122209 Thermal correction to Enthalpy= 0.123153 Thermal correction to Gibbs Free Energy= 0.086200 Sum of electronic and zero-point Energies= -517.567707 Sum of electronic and thermal Energies= -517.561069 Sum of electronic and thermal Enthalpies= -517.560125 Sum of electronic and thermal Free Energies= -517.597078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.687 22.459 77.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.910 16.497 13.500 Vibration 1 0.621 1.893 2.568 Vibration 2 0.635 1.848 2.186 Vibration 3 0.637 1.843 2.153 Vibration 4 0.665 1.754 1.696 Vibration 5 0.666 1.754 1.693 Vibration 6 0.684 1.698 1.492 Q Log10(Q) Ln(Q) Total Bot 0.224227D-39 -39.649312 -91.295915 Total V=0 0.323395D+14 13.509734 31.107311 Vib (Bot) 0.109924D-51 -51.958906 -119.639802 Vib (Bot) 1 0.127634D+01 0.105965 0.243993 Vib (Bot) 2 0.102796D+01 0.011976 0.027576 Vib (Bot) 3 0.100851D+01 0.003681 0.008475 Vib (Bot) 4 0.763524D+00 -0.117177 -0.269811 Vib (Bot) 5 0.762307D+00 -0.117870 -0.271406 Vib (Bot) 6 0.667368D+00 -0.175634 -0.404413 Vib (V=0) 0.158540D+02 1.200140 2.763424 Vib (V=0) 1 0.187078D+01 0.272022 0.626355 Vib (V=0) 2 0.164311D+01 0.215667 0.496591 Vib (V=0) 3 0.162565D+01 0.211028 0.485910 Vib (V=0) 4 0.141267D+01 0.150041 0.345482 Vib (V=0) 5 0.141165D+01 0.149728 0.344762 Vib (V=0) 6 0.133389D+01 0.125122 0.288103 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767438D+05 4.885043 11.248228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027643 0.000025348 0.000011416 2 6 -0.000026868 -0.000029535 -0.000054281 3 1 -0.000003448 0.000013678 -0.000014327 4 1 0.000011098 -0.000004552 -0.000014402 5 1 -0.000027717 -0.000026733 0.000044731 6 6 -0.000000440 0.000000114 -0.000021873 7 1 -0.000021331 -0.000000082 0.000006569 8 1 -0.000016415 0.000016166 0.000004435 9 1 0.000035566 0.000009074 0.000027587 10 6 -0.000004525 -0.000002830 -0.000023169 11 1 0.000017242 -0.000015664 0.000003903 12 1 0.000000317 -0.000021505 0.000005869 13 1 0.000008876 0.000036521 0.000023543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054281 RMS 0.000021207 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\26-F eb-2013\0\\# opt=calcall b3lyp/6-31g(d,p) geom=connectivity\\[S(CH3)3] + Frequency Analysis\\1,1\S,-0.0004332778,-0.0002932998,-0.5207384858\ C,1.1638579508,1.1618208182,0.2641202539\H,2.1650162555,0.9022100881,- 0.0849746021\H,0.9059198965,2.1634992671,-0.084722323\H,1.0976294012,1 .0954899127,1.3513766663\C,-1.587963117,0.4266746493,0.266420893\H,-1. 8622808843,1.4250334805,-0.0793267546\H,-2.3276188462,-0.2953040495,-0 .0846302506\H,-1.4967467556,0.3985760896,1.3536398497\C,0.4239706832,- 1.5887260071,0.265991311\H,-0.2993620151,-2.3270619728,-0.0850513544\H ,1.4217767897,-1.8646934543,-0.0800382402\H,0.3962729193,-1.497690522, 1.3532360367\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832786\RMSD= 1.138e-09\RMSF=2.121e-05\ZeroPoint=0.1155714\Thermal=0.1222092\Dipole= 0.0002899,0.0002085,0.3796927\DipoleDeriv=0.3762572,0.0002191,-0.00003 51,0.0002124,0.3762585,-0.000049,0.0004945,0.0004866,0.411428,0.001935 9,0.1634272,0.0860099,0.1634482,0.0013457,0.0858337,0.0224965,0.022429 7,-0.02054,0.0665363,0.0048019,0.0062874,-0.0032526,0.0834154,-0.03559 07,-0.020604,-0.0539076,0.097711,0.083402,-0.0032729,-0.0355798,0.0047 843,0.0665374,0.0063404,-0.0539391,-0.0205164,0.0977254,0.0560428,-0.0 666574,0.0142319,-0.0666485,0.0562721,0.0142296,-0.0012029,-0.0011773, 0.0212686,0.1431217,-0.0820644,-0.1176053,-0.0818415,-0.1397428,0.0317 605,-0.031149,0.0077843,-0.0200574,0.0799438,0.0107067,0.0276597,0.002 7965,0.0699199,0.0230968,0.0569753,0.0090873,0.0976741,0.0714679,-0.01 1793,0.0122982,-0.0038221,0.0789823,-0.0340587,0.0447748,-0.0363902,0. 0974053,-0.0014219,0.0336163,-0.0194082,0.0335823,0.1137225,0.005502,0 .0017454,-0.0002061,0.0211846,-0.1400126,-0.0813717,0.0315703,-0.08160 45,0.1434382,-0.1176056,0.0077445,-0.0311126,-0.0200986,0.0789433,-0.0 038173,-0.0340337,-0.011794,0.0714837,0.0123566,-0.0363131,0.0448325,0 .0974328,0.069951,0.0028207,0.0231499,0.0107281,0.0799,0.0276161,0.009 1955,0.0569557,0.0976854,0.1138326,0.0333848,0.0054547,0.0334116,-0.00 15329,-0.0194316,-0.0002185,0.0017341,0.0211809\Polar=52.2456785,0.006 2952,52.2457039,-0.0098526,-0.0071424,39.2425456\PG=C01 [X(C3H9S1)]\NI mag=0\\0.29127120,-0.00015018,0.29125873,0.00020719,0.00019861,0.23901 817,-0.07656305,-0.01766977,-0.01141876,0.48010462,-0.01766683,-0.0764 8810,-0.01139300,-0.10662711,0.48051327,-0.04369025,-0.04360915,-0.077 87389,-0.06424914,-0.06412995,0.55156900,-0.01620151,0.00166166,0.0029 5443,-0.28359571,0.06564258,0.08623790,0.30184281,-0.02084443,0.002416 87,0.00569282,0.06659837,-0.06172126,-0.02146987,-0.06676279,0.0655300 8,-0.01348569,0.00412195,0.00368961,0.08601546,-0.02321711,-0.07834733 ,-0.08916417,0.02633418,0.07848602,0.00239918,-0.02087473,0.00569497,- 0.06150331,0.06622659,-0.02131266,-0.00373354,0.02720449,-0.00999371,0 .06530436,0.00163742,-0.01615763,0.00294261,0.06527069,-0.28387000,0.0 8621719,0.00084751,-0.00378076,0.00219454,-0.06636910,0.30211515,0.004 09818,-0.01349182,0.00368559,-0.02305866,0.08599851,-0.07830377,0.0021 7881,-0.01000474,0.00300852,0.02617200,-0.08914885,0.07843969,-0.00680 144,-0.00668547,-0.02313069,-0.04714232,0.00195738,0.02144726,0.002144 71,-0.00254499,0.02871848,0.00038487,0.00044479,-0.00722091,0.04875665 ,-0.00667835,-0.00676400,-0.02307383,0.00195508,-0.04716199,0.02145934 ,0.00043885,0.00039020,-0.00726666,-0.00253487,0.00214280,0.02873308,0 .00397957,0.04875975,-0.00225162,-0.00224034,-0.00877200,0.02234712,0. 02236302,-0.32946962,-0.00073873,0.00144662,-0.00577996,0.00144061,-0. 00074056,-0.00577270,-0.02112375,-0.02115294,0.34686586,-0.09176347,0. 00878439,0.01553292,-0.01771491,0.00363558,0.00934680,-0.00155006,-0.0 0300752,-0.00181235,0.00137506,0.00071046,0.00070354,0.00229952,0.0021 7189,0.00073731,0.38865283,0.00872069,-0.06108745,-0.00435863,-0.01801 730,0.00730775,0.00927701,-0.00241352,-0.00432601,-0.00297850,0.000435 04,0.00082239,0.00045950,0.00107619,0.00049196,0.00053555,0.05334936,0 .57254720,0.05962118,-0.01623309,-0.07812588,-0.01277001,0.00339150,0. 00716278,-0.00226127,-0.00304300,-0.00224409,0.00057089,0.00046041,0.0 0003670,-0.00092650,0.00077919,0.00125449,0.08791973,-0.02361562,0.551 28183,-0.01055590,0.02406006,-0.00633521,0.00175724,0.00006328,-0.0007 3832,0.00018350,-0.00005527,0.00027239,-0.00064362,-0.00057074,-0.0000 0309,-0.00029423,-0.00006340,-0.00007584,-0.05975016,0.06242474,-0.024 21726,0.06659180,0.00161143,-0.00323141,-0.00029164,-0.00019471,0.0004 6704,0.00011501,0.00000927,0.00002545,-0.00010024,0.00005976,0.0002018 0,0.00006548,0.00000779,0.00001161,0.00000057,0.06325375,-0.28620715,0 .08475920,-0.06869171,0.30145447,0.00316512,-0.01379704,0.00366002,-0. 00083712,0.00005399,0.00004353,-0.00005449,-0.00017432,-0.00015215,-0. 00000522,0.00006232,0.00030016,0.00004182,0.00018198,-0.00003257,-0.02 258588,0.08547107,-0.07775375,0.02142796,-0.08968716,0.07782746,-0.019 90044,-0.01435182,-0.00542213,-0.00456807,0.00227583,0.00347140,-0.000 50402,-0.00148803,-0.00097491,0.00011949,0.00004288,0.00013396,0.00034 438,0.00037636,0.00018608,-0.17176502,-0.12847043,-0.06449548,0.008360 58,0.00610129,0.00310233,0.18588235,0.00807780,0.00604115,0.00346725,0 .00284839,-0.00128877,-0.00150613,0.00060058,0.00103694,0.00043713,0.0 0011327,0.00008527,-0.00012278,-0.00007900,-0.00019399,-0.00004013,-0. 12939032,-0.17320005,-0.06175009,-0.02028441,-0.01586617,-0.00981507,0 .13549135,0.18106936,0.00970486,0.01032449,0.00372647,0.00308006,-0.00 169512,-0.00225403,0.00063131,0.00087399,0.00106978,-0.00018740,-0.000 22241,-0.00015059,0.00019932,-0.00013686,0.00012295,-0.06348108,-0.063 15166,-0.07861326,0.00751936,0.00681404,0.00299692,0.06464779,0.067472 46,0.07883131,-0.01261242,0.00341192,0.03180649,0.00322612,0.00050748, 0.00042338,0.00033511,0.00038491,-0.00010654,-0.00024174,-0.00014325,- 0.00013890,-0.00045312,-0.00049407,-0.00105283,-0.04583181,-0.00087749 ,-0.02942125,-0.00005808,-0.00168485,-0.00802709,0.00080234,0.00283497 ,-0.02129993,0.05237046,0.00351432,-0.00105364,-0.00875684,-0.00060433 ,-0.00047390,0.00115718,-0.00007022,-0.00018548,-0.00021866,-0.0000982 0,-0.00003492,0.00012740,-0.00014761,0.00044811,0.00003888,-0.00083647 ,-0.04889618,0.00891798,0.00128881,0.00253697,0.02853498,-0.00027582,0 .00181289,-0.02059475,-0.00204583,0.04539571,0.00310210,-0.00089198,-0 .00914950,-0.00092142,0.00008197,0.00126170,-0.00013616,-0.00012472,0. 00012314,0.00009211,0.00005129,-0.00004063,0.00071644,0.00045791,0.000 12073,-0.03052652,0.00917974,-0.32916987,-0.00089706,-0.00133193,-0.00 568390,-0.00011594,0.00165474,-0.00585945,0.02913214,-0.00864543,0.346 91244,-0.06107154,0.00868224,-0.00433361,0.00728658,-0.01806300,0.0092 9086,0.00082278,0.00043499,0.00046046,-0.00433674,-0.00240891,-0.00298 186,0.00049741,0.00107597,0.00053619,-0.00526552,0.02539727,-0.0127023 9,-0.00598538,-0.00014377,0.00347960,0.00144579,-0.00039154,-0.0007487 5,0.00239866,-0.00107969,-0.00082901,0.57272204,0.00873967,-0.09179389 ,0.01554259,0.00359186,-0.01769217,0.00932742,0.00070976,0.00137316,0. 00070319,-0.00300243,-0.00154044,-0.00180650,0.00217429,0.00228614,0.0 0073553,0.00371611,-0.00531671,0.00348091,0.00044593,0.00010873,-0.000 06961,-0.00063238,0.00071840,0.00037858,-0.00219610,0.00049260,0.00038 905,0.05305624,0.38844174,-0.01613170,0.05965659,-0.07810490,0.0033698 7,-0.01277800,0.00715982,0.00046081,0.00056955,0.00003796,-0.00304686, -0.00225553,-0.00224363,0.00077859,-0.00093025,0.00125411,0.00346355,- 0.01271881,0.00710680,0.00375045,-0.00042880,-0.00225112,-0.00067247,0 .00026409,0.00004050,-0.00022833,-0.00115655,0.00127259,-0.02345804,0. 08791419,0.55133270,0.00603094,0.00803208,0.00346001,-0.00128056,0.002 84386,-0.00149977,0.00008545,0.00011323,-0.00012261,0.00103568,0.00059 797,0.00043561,-0.00019347,-0.00007809,-0.00003985,0.00071808,-0.00039 534,0.00026218,0.00004270,-0.00008954,-0.00005032,-0.00018567,0.000164 83,-0.00005881,-0.00007924,0.00010428,0.00004672,-0.17367271,-0.129381 62,-0.06186338,0.18157904,-0.01440158,-0.01989038,-0.00543056,0.002271 24,-0.00457797,0.00347295,0.00004293,0.00011914,0.00013420,-0.00149095 ,-0.00050233,-0.00097568,0.00037734,0.00034359,0.00018607,-0.00062943, 0.00144757,-0.00067153,-0.00001714,0.00015990,0.00028236,0.00077916,-0 .00017833,-0.00005420,0.00016912,-0.00019248,-0.00008927,-0.12847151,- 0.17130759,-0.06438416,0.13549903,0.18539402,0.01033857,0.00968139,0.0 0372426,-0.00168954,0.00308177,-0.00225188,-0.00022268,-0.00018685,-0. 00015053,0.00087470,0.00062932,0.00106944,-0.00013638,0.00019948,0.000 12302,0.00037762,-0.00074918,0.00004051,0.00017772,0.00003877,-0.00014 931,-0.00005422,-0.00005722,0.00028250,-0.00018580,-0.00004612,-0.0000 4401,-0.06326803,-0.06336730,-0.07861565,0.06758718,0.06452579,0.07882 978,-0.00318344,0.00159869,-0.00029860,0.00046718,-0.00019587,0.000112 57,0.00020638,0.00006579,0.00006554,0.00002535,0.00000952,-0.00009986, 0.00001164,0.00000678,0.00000037,0.00010919,-0.00015323,-0.00042287,0. 00026969,-0.00015877,0.00010298,0.00015973,-0.00008984,0.00003899,0.00 007081,-0.00007984,-0.00005764,-0.28594692,0.06362548,0.08477691,-0.01 589150,0.00614270,0.00683238,0.30115954,0.02404621,-0.01062243,-0.0063 4535,0.00006251,0.00176400,-0.00073811,-0.00056329,-0.00063810,-0.0000 0415,-0.00005490,0.00018389,0.00027259,-0.00006410,-0.00029584,-0.0000 7567,0.00043616,-0.00598750,0.00375004,0.00193732,0.00026683,-0.001062 39,-0.00001729,0.00004291,0.00017772,-0.00053726,0.00008290,0.00018069 ,0.06279784,-0.05995248,-0.02437307,-0.02023914,0.00838298,0.00751315, -0.06908109,0.06682862,-0.01378560,0.00318306,0.00366176,0.00005255,-0 .00083571,0.00004318,0.00006246,-0.00000623,0.00029982,-0.00017449,-0. 00005413,-0.00015205,0.00018157,0.00004092,-0.00003205,-0.00006410,0.0 0347905,-0.00224948,-0.00106167,0.00010467,0.00106857,0.00028220,-0.00 005076,-0.00014935,0.00001929,0.00024028,0.00012620,0.08549321,-0.0227 4297,-0.07780215,-0.00980933,0.00311901,0.00299982,-0.08971493,0.02159 773,0.07787707,-0.00104811,0.00350093,-0.00871703,-0.00047381,-0.00059 979,0.00115997,-0.00003588,-0.00009875,0.00012766,-0.00018502,-0.00006 924,-0.00021881,0.00044539,-0.00015573,0.00003495,0.00048627,-0.001075 98,-0.00115694,0.00008187,-0.00007994,0.00024031,-0.00019143,0.0001039 2,-0.00004570,0.00007291,0.00033060,0.00039423,-0.04889445,-0.00084681 ,0.00880058,0.00181126,-0.00027091,-0.02063151,0.00254236,0.00127703,0 .02851885,0.04538864,0.00339383,-0.01262780,0.03180598,0.00051509,0.00 322210,0.00042711,-0.00014332,-0.00024024,-0.00013985,0.00038600,0.000 33479,-0.00010619,-0.00049619,-0.00045833,-0.00105659,-0.00219396,0.00 240419,-0.00022589,-0.00053748,0.00007193,0.00001889,0.00016890,-0.000 07959,-0.00018629,0.00067046,0.00006741,-0.00091206,-0.00088613,-0.045 81749,-0.02937926,0.00282844,0.00080186,-0.02126302,-0.00169032,-0.000 05577,-0.00807494,-0.00201533,0.05237693,-0.00089234,0.00309731,-0.009 13973,0.00007958,-0.00092186,0.00126050,0.00005179,0.00009257,-0.00004 078,-0.00012494,-0.00013621,0.00012326,0.00045476,0.00070865,0.0001177 5,0.00038847,-0.00082951,0.00127323,0.00018058,-0.00005797,0.00012614, -0.00008861,0.00004650,-0.00004376,-0.00092063,0.00040165,0.00013056,0 .00906138,-0.03048508,-0.32918701,0.00165236,-0.00011498,-0.00585793,- 0.00133582,-0.00089316,-0.00569135,-0.00850655,0.02909208,0.34692912\\ -0.00002764,-0.00002535,-0.00001142,0.00002687,0.00002953,0.00005428,0 .00000345,-0.00001368,0.00001433,-0.00001110,0.00000455,0.00001440,0.0 0002772,0.00002673,-0.00004473,0.00000044,-0.00000011,0.00002187,0.000 02133,0.00000008,-0.00000657,0.00001641,-0.00001617,-0.00000443,-0.000 03557,-0.00000907,-0.00002759,0.00000453,0.00000283,0.00002317,-0.0000 1724,0.00001566,-0.00000390,-0.00000032,0.00002151,-0.00000587,-0.0000 0888,-0.00003652,-0.00002354\\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 7 minutes 19.3 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 16:11:19 2013.