Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1176. 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 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ----------------- frequency [SMe3]+ ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.05001 1.64354 0.26524 H -0.95518 2.14266 -0.08568 H -0.05004 1.54886 1.35256 H 0.82621 2.19475 -0.0811 C 1.44844 -0.77836 0.26548 H 1.3652 -0.73212 1.35264 H 1.48904 -1.81238 -0.08198 H 2.33311 -0.24279 -0.08395 C -1.39856 -0.86486 0.26538 H -2.31404 -0.3839 -0.08412 H -1.37623 -1.89938 -0.08221 H -1.31859 -0.81399 1.35265 S 0.00009 -0.00023 -0.52096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.050010 1.643541 0.265239 2 1 0 -0.955177 2.142656 -0.085675 3 1 0 -0.050044 1.548861 1.352563 4 1 0 0.826210 2.194747 -0.081101 5 6 0 1.448435 -0.778357 0.265480 6 1 0 1.365200 -0.732115 1.352641 7 1 0 1.489044 -1.812383 -0.081980 8 1 0 2.333106 -0.242794 -0.083951 9 6 0 -1.398564 -0.864859 0.265381 10 1 0 -2.314037 -0.383901 -0.084120 11 1 0 -1.376233 -1.899377 -0.082212 12 1 0 -1.318591 -0.813990 1.352651 13 16 0 0.000085 -0.000229 -0.520964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091597 0.000000 3 H 1.091438 1.800107 0.000000 4 H 1.091577 1.782154 1.800106 0.000000 5 C 2.847969 3.799076 2.973740 3.057226 0.000000 6 H 2.971364 3.964494 2.684356 3.303430 1.091323 7 H 3.799034 4.649362 3.965434 4.061581 1.091599 8 H 3.059319 4.062411 3.309532 2.865720 1.091592 9 C 2.847924 3.060225 2.970945 3.798797 2.848313 10 H 3.059149 2.868796 3.305343 4.063322 3.799212 11 H 3.798928 4.063906 3.963294 4.648936 3.058811 12 H 2.971737 3.307961 2.681842 3.963372 2.973154 13 S 1.822801 2.386202 2.431521 2.386186 1.822552 6 7 8 9 10 6 H 0.000000 7 H 1.800126 0.000000 8 H 1.800020 1.782149 0.000000 9 C 2.972902 3.058879 3.799258 0.000000 10 H 3.965138 4.062510 4.649285 1.091587 0.000000 11 H 3.307077 2.866597 4.062446 1.091580 1.782175 12 H 2.685040 3.307230 3.965474 1.091393 1.800056 13 S 2.430965 2.386128 2.385960 1.822675 2.386042 11 12 13 11 H 0.000000 12 H 1.800061 0.000000 13 S 2.386109 2.431367 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 6 0 -0.049846 1.643546 0.265239 2 1 0 -0.954964 2.142751 -0.085675 3 1 0 -0.049890 1.548866 1.352563 4 1 0 0.826428 2.194665 -0.081101 5 6 0 1.448357 -0.778501 0.265480 6 1 0 1.365127 -0.732251 1.352641 7 1 0 1.488863 -1.812531 -0.081980 8 1 0 2.333082 -0.243026 -0.083951 9 6 0 -1.398650 -0.864719 0.265381 10 1 0 -2.314075 -0.383670 -0.084120 11 1 0 -1.376422 -1.899240 -0.082212 12 1 0 -1.318672 -0.813858 1.352651 13 16 0 0.000085 -0.000229 -0.520964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075855 5.9060623 3.6657238 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9344338899 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18960332. 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) = -517.683277382 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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=18907100. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.68D+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 6.40D-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 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.77D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 206 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 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) 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 -8.22559 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06904 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81206 -0.66850 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60269 -0.58063 -0.58058 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17629 -0.17617 -0.13429 -0.09934 -0.05811 Alpha virt. eigenvalues -- -0.05806 -0.05748 -0.02781 -0.02772 -0.00508 Alpha virt. eigenvalues -- -0.00481 0.01357 0.16089 0.17617 0.17620 Alpha virt. eigenvalues -- 0.23365 0.23371 0.25264 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39649 0.45544 0.48782 0.48803 0.56395 Alpha virt. eigenvalues -- 0.58586 0.59298 0.59327 0.65036 0.65040 Alpha virt. eigenvalues -- 0.65523 0.66939 0.71062 0.71073 0.71723 Alpha virt. eigenvalues -- 0.71734 0.71843 0.80384 0.80391 1.09286 Alpha virt. eigenvalues -- 1.10784 1.10799 1.21619 1.24088 1.24092 Alpha virt. eigenvalues -- 1.31734 1.31737 1.39905 1.74936 1.81884 Alpha virt. eigenvalues -- 1.81896 1.82553 1.82575 1.84388 1.84393 Alpha virt. eigenvalues -- 1.87307 1.87311 1.89732 1.91307 1.91318 Alpha virt. eigenvalues -- 2.14994 2.14999 2.15221 2.15338 2.16387 Alpha virt. eigenvalues -- 2.16393 2.38457 2.42224 2.42227 2.59524 Alpha virt. eigenvalues -- 2.59528 2.62131 2.63300 2.63881 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99008 2.99013 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20248 3.21844 3.22608 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20637 4.23991 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162889 0.381893 0.376164 0.381873 -0.030098 -0.004098 2 H 0.381893 0.462065 -0.018461 -0.014794 0.002099 0.000005 3 H 0.376164 -0.018461 0.492204 -0.018445 -0.004085 0.004013 4 H 0.381873 -0.014794 -0.018445 0.462142 -0.000580 -0.000284 5 C -0.030098 0.002099 -0.004085 -0.000580 5.162894 0.376177 6 H -0.004098 0.000005 0.004013 -0.000284 0.376177 0.492224 7 H 0.002098 -0.000052 0.000004 0.000001 0.381891 -0.018438 8 H -0.000575 0.000001 -0.000281 0.001499 0.381890 -0.018455 9 C -0.030094 -0.000562 -0.004111 0.002099 -0.030089 -0.004089 10 H -0.000565 0.001487 -0.000283 0.000000 0.002098 0.000005 11 H 0.002099 0.000000 0.000006 -0.000053 -0.000576 -0.000282 12 H -0.004108 -0.000282 0.004031 0.000005 -0.004087 0.004008 13 S 0.250620 -0.030603 -0.032193 -0.030581 0.250582 -0.032229 7 8 9 10 11 12 1 C 0.002098 -0.000575 -0.030094 -0.000565 0.002099 -0.004108 2 H -0.000052 0.000001 -0.000562 0.001487 0.000000 -0.000282 3 H 0.000004 -0.000281 -0.004111 -0.000283 0.000006 0.004031 4 H 0.000001 0.001499 0.002099 0.000000 -0.000053 0.000005 5 C 0.381891 0.381890 -0.030089 0.002098 -0.000576 -0.004087 6 H -0.018438 -0.018455 -0.004089 0.000005 -0.000282 0.004008 7 H 0.462068 -0.014793 -0.000576 0.000001 0.001496 -0.000282 8 H -0.014793 0.462080 0.002098 -0.000052 0.000001 0.000005 9 C -0.000576 0.002098 5.162873 0.381897 0.381882 0.376166 10 H 0.000001 -0.000052 0.381897 0.462079 -0.014792 -0.018455 11 H 0.001496 0.000001 0.381882 -0.014792 0.462114 -0.018449 12 H -0.000282 0.000005 0.376166 -0.018455 -0.018449 0.492202 13 S -0.030582 -0.030597 0.250596 -0.030602 -0.030590 -0.032193 13 1 C 0.250620 2 H -0.030603 3 H -0.032193 4 H -0.030581 5 C 0.250582 6 H -0.032229 7 H -0.030582 8 H -0.030597 9 C 0.250596 10 H -0.030602 11 H -0.030590 12 H -0.032193 13 S 14.971382 Mulliken charges: 1 1 C -0.488098 2 H 0.217205 3 H 0.201438 4 H 0.217117 5 C -0.488116 6 H 0.201444 7 H 0.217163 8 H 0.217181 9 C -0.488091 10 H 0.217183 11 H 0.217145 12 H 0.201439 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147662 5 C 0.147672 9 C 0.147677 13 S 0.556989 APT charges: 1 1 C -0.005429 2 H 0.082566 3 H 0.044465 4 H 0.082510 5 C -0.005777 6 H 0.044513 7 H 0.082616 8 H 0.082571 9 C -0.005629 10 H 0.082578 11 H 0.082551 12 H 0.044506 13 S 0.387959 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204112 5 C 0.203923 9 C 0.204006 13 S 0.387959 Electronic spatial extent (au): = 413.9995 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8875 YY= -22.8896 ZZ= -30.6369 XY= -0.0001 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5839 YY= 2.5817 ZZ= -5.1655 XY= -0.0001 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2814 YYY= 2.9908 ZZZ= 5.4656 XYY= -0.2735 XXY= -2.9982 XXZ= -0.7869 XZZ= -0.0079 YZZ= 0.0059 YYZ= -0.7820 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2721 YYYY= -194.2077 ZZZZ= -76.3640 XXXY= 0.0155 XXXZ= 0.2367 YYYX= -0.0122 YYYZ= 2.5659 ZZZX= -0.0103 ZZZY= 0.0072 XXYY= -64.7527 XXZZ= -50.5121 YYZZ= -50.5188 XXYZ= -2.5774 YYXZ= -0.2230 ZZXY= -0.0093 N-N= 1.859344338899D+02 E-N=-1.583493206970D+03 KE= 5.151292959841D+02 Exact polarizability: 52.248 -0.001 52.243 -0.001 0.001 39.243 Approx polarizability: 72.311 -0.001 72.305 -0.004 0.005 57.976 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 --- -15.5914 -9.7141 0.0024 0.0046 0.0049 21.0427 Low frequencies --- 158.9795 194.4410 199.9288 Diagonal vibrational polarizability: 0.9117870 0.9137923 0.9918265 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 -- 158.8861 194.4318 199.9142 Red. masses -- 1.0180 1.0385 1.0405 Frc consts -- 0.0151 0.0231 0.0245 IR Inten -- 0.0004 0.0563 0.0565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 2 1 0.14 0.11 -0.25 -0.09 -0.07 0.08 -0.25 -0.19 0.36 3 1 -0.32 -0.01 0.00 0.16 0.04 -0.03 0.42 0.01 0.01 4 1 0.14 -0.10 0.24 -0.09 0.06 -0.18 -0.26 0.18 -0.34 5 6 0.01 0.02 0.00 0.00 0.01 0.03 -0.01 -0.01 0.02 6 1 0.16 0.29 0.00 -0.18 -0.27 0.03 0.13 0.28 0.02 7 1 -0.16 -0.08 0.26 0.21 0.10 -0.21 -0.21 -0.11 0.29 8 1 0.03 -0.18 -0.25 -0.03 0.22 0.30 0.04 -0.24 -0.23 9 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 10 1 0.02 0.22 0.29 0.02 0.29 0.34 0.01 0.06 0.01 11 1 -0.21 0.08 -0.29 -0.27 0.11 -0.32 -0.05 0.03 -0.12 12 1 0.20 -0.32 0.00 0.23 -0.34 0.01 0.01 -0.09 -0.03 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 4 5 6 A A A Frequencies -- 255.2117 256.3200 287.3010 Red. masses -- 2.5369 2.5300 2.8011 Frc consts -- 0.0974 0.0979 0.1362 IR Inten -- 0.0830 0.0900 0.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.11 -0.05 0.20 -0.05 0.02 0.02 -0.14 0.11 2 1 0.17 0.21 -0.03 0.26 0.15 0.15 0.01 -0.04 0.28 3 1 0.19 0.17 -0.04 0.33 -0.07 0.02 0.05 -0.42 0.09 4 1 0.18 -0.04 -0.14 0.27 -0.23 -0.08 0.01 -0.06 0.24 5 6 -0.16 -0.04 0.06 0.06 0.21 0.02 -0.10 0.08 0.10 6 1 -0.26 -0.05 0.05 0.10 0.34 0.02 -0.32 0.25 0.08 7 1 -0.25 -0.04 0.06 0.27 0.18 0.15 -0.02 0.03 0.28 8 1 -0.06 -0.15 0.15 -0.08 0.36 -0.09 -0.04 0.04 0.21 9 6 0.12 -0.20 0.00 -0.12 -0.06 -0.07 0.09 0.07 0.09 10 1 -0.02 -0.40 0.12 -0.08 -0.03 -0.13 0.03 0.03 0.22 11 1 0.37 -0.16 -0.11 -0.11 -0.04 -0.13 0.02 0.02 0.24 12 1 0.20 -0.32 0.00 -0.21 -0.12 -0.06 0.31 0.22 0.07 13 16 -0.05 0.08 -0.01 -0.07 -0.05 0.01 0.00 -0.01 -0.17 7 8 9 A A A Frequencies -- 623.6755 704.0422 704.6935 Red. masses -- 4.9157 6.0880 6.0983 Frc consts -- 1.1265 1.7780 1.7843 IR Inten -- 2.3486 1.1596 1.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.29 0.11 -0.02 0.39 0.17 -0.03 -0.08 -0.04 2 1 -0.03 0.28 0.16 -0.04 0.34 0.17 0.05 0.14 0.05 3 1 0.00 0.09 0.09 0.01 0.25 0.16 0.06 -0.05 -0.03 4 1 0.02 0.28 0.16 0.04 0.26 0.13 0.05 -0.26 -0.11 5 6 0.25 -0.14 0.11 -0.13 0.03 -0.06 0.33 -0.19 0.17 6 1 0.08 -0.04 0.09 -0.05 0.09 -0.05 0.22 -0.10 0.16 7 1 0.24 -0.15 0.16 0.11 0.01 0.03 0.30 -0.19 0.18 8 1 0.26 -0.11 0.16 -0.24 0.16 -0.12 0.23 -0.06 0.12 9 6 -0.25 -0.15 0.11 0.24 0.11 -0.12 0.24 0.18 -0.13 10 1 -0.25 -0.13 0.16 0.30 0.19 -0.17 0.11 0.00 -0.06 11 1 -0.23 -0.17 0.16 0.01 0.08 -0.04 0.31 0.19 -0.17 12 1 -0.08 -0.05 0.09 0.12 0.13 -0.11 0.18 0.07 -0.13 13 16 0.00 0.00 -0.16 -0.04 -0.25 0.00 -0.25 0.04 0.00 10 11 12 A A A Frequencies -- 917.6047 956.7288 957.3763 Red. masses -- 1.1572 1.1708 1.1708 Frc consts -- 0.5741 0.6314 0.6323 IR Inten -- 0.0000 1.0717 1.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.01 -0.03 0.08 -0.03 0.01 -0.04 2 1 -0.09 -0.35 -0.12 0.07 -0.08 -0.23 0.01 0.23 0.18 3 1 -0.17 -0.01 0.00 0.02 0.52 0.13 0.09 -0.24 -0.06 4 1 -0.11 0.35 0.12 -0.03 -0.23 -0.29 0.07 -0.08 0.06 5 6 -0.03 -0.06 0.00 -0.01 -0.03 -0.01 -0.03 0.01 0.08 6 1 0.09 0.15 0.00 0.00 0.11 -0.01 0.50 -0.26 0.14 7 1 0.36 -0.08 0.12 0.18 -0.05 0.09 -0.11 0.13 -0.28 8 1 -0.27 0.25 -0.12 -0.11 0.12 -0.04 -0.19 0.04 -0.29 9 6 -0.04 0.06 0.00 -0.01 -0.03 -0.07 -0.03 0.01 -0.05 10 1 -0.25 -0.27 0.12 -0.08 0.04 0.19 -0.20 -0.13 0.22 11 1 0.35 0.10 -0.12 -0.20 -0.14 0.27 0.07 -0.04 0.11 12 1 0.09 -0.15 0.00 0.37 0.29 -0.11 0.32 0.11 -0.08 13 16 0.00 0.00 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 1071.0473 1071.2168 1076.2166 Red. masses -- 1.3303 1.3309 1.3686 Frc consts -- 0.8991 0.8998 0.9340 IR Inten -- 11.2929 11.2908 11.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.11 0.00 0.01 0.01 -0.03 0.08 2 1 0.04 0.04 -0.06 -0.09 -0.47 -0.14 0.06 -0.16 -0.23 3 1 0.05 0.21 0.06 -0.24 0.02 0.01 -0.03 0.43 0.12 4 1 0.01 -0.16 -0.12 -0.12 0.45 0.13 -0.06 -0.11 -0.21 5 6 0.05 0.07 -0.03 0.03 0.07 0.03 -0.02 0.02 0.08 6 1 -0.24 -0.08 -0.05 0.05 -0.21 0.04 0.37 -0.22 0.12 7 1 -0.31 0.05 -0.03 -0.34 0.12 -0.16 -0.12 0.12 -0.23 8 1 0.32 -0.24 0.18 0.20 -0.20 0.03 -0.12 -0.01 -0.21 9 6 -0.06 0.09 -0.02 0.01 -0.04 -0.05 0.03 0.02 0.08 10 1 -0.35 -0.33 0.17 0.03 0.09 0.07 0.13 0.01 -0.21 11 1 0.42 0.13 -0.10 -0.19 -0.11 0.15 0.08 0.11 -0.21 12 1 0.19 -0.15 -0.02 0.17 0.19 -0.07 -0.34 -0.21 0.11 13 16 0.01 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1370.1113 1370.9374 1408.0314 Red. masses -- 1.1465 1.1463 1.1499 Frc consts -- 1.2680 1.2693 1.3432 IR Inten -- 0.5078 0.4938 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.00 0.02 0.01 0.00 -0.06 -0.03 2 1 0.14 0.38 0.23 -0.03 -0.09 -0.07 0.10 0.27 0.17 3 1 -0.01 0.44 0.02 0.02 -0.10 -0.01 -0.01 0.31 0.01 4 1 -0.16 0.37 0.24 0.04 -0.09 -0.04 -0.12 0.27 0.17 5 6 0.02 -0.01 0.01 -0.07 0.04 -0.03 -0.05 0.03 -0.03 6 1 -0.10 0.08 -0.01 0.38 -0.20 0.02 0.28 -0.14 0.01 7 1 -0.12 0.01 -0.08 0.39 -0.04 0.23 0.29 -0.03 0.17 8 1 -0.08 0.09 -0.06 0.25 -0.30 0.24 0.19 -0.23 0.18 9 6 -0.05 -0.03 0.02 -0.05 -0.03 0.03 0.05 0.03 -0.03 10 1 0.17 0.23 -0.15 0.18 0.24 -0.19 -0.17 -0.24 0.17 11 1 0.28 0.05 -0.17 0.30 0.05 -0.17 -0.29 -0.05 0.17 12 1 0.25 0.17 -0.02 0.29 0.16 -0.02 -0.27 -0.16 0.01 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.4746 1463.6045 1464.0444 Red. masses -- 1.0515 1.0482 1.0481 Frc consts -- 1.3053 1.3229 1.3237 IR Inten -- 0.0081 9.6930 9.9780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.04 2 1 0.04 -0.06 -0.27 0.19 0.20 -0.17 -0.23 -0.20 0.28 3 1 0.42 0.01 0.00 -0.05 -0.20 0.00 -0.06 0.23 0.00 4 1 0.04 0.06 0.27 -0.21 0.16 -0.25 0.23 -0.21 0.21 5 6 0.02 0.03 0.00 0.00 0.01 0.01 -0.01 0.01 0.04 6 1 -0.20 -0.37 0.00 -0.12 -0.01 0.00 -0.25 0.16 0.00 7 1 0.05 -0.06 0.26 0.13 0.03 -0.06 0.37 0.14 -0.33 8 1 -0.07 -0.02 -0.27 0.01 -0.13 -0.15 0.10 -0.38 -0.30 9 6 0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.01 10 1 -0.07 0.01 0.27 0.07 0.40 0.31 0.00 0.08 0.10 11 1 0.04 0.07 -0.26 0.39 -0.12 0.34 0.08 -0.01 0.02 12 1 -0.23 0.36 0.00 -0.25 -0.18 0.00 -0.08 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.3281 1472.8683 1484.4461 Red. masses -- 1.0449 1.0449 1.0434 Frc consts -- 1.3345 1.3356 1.3546 IR Inten -- 25.0140 25.3036 42.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.00 0.01 0.00 0.01 -0.03 2 1 -0.02 0.08 0.21 0.05 -0.08 -0.31 -0.22 -0.21 0.24 3 1 -0.37 -0.04 0.00 0.44 -0.01 0.00 -0.01 0.24 0.00 4 1 -0.05 -0.06 -0.28 0.03 0.08 0.27 0.23 -0.20 0.23 5 6 -0.01 -0.01 -0.01 -0.02 -0.04 0.00 0.01 0.00 -0.03 6 1 0.13 0.16 -0.01 0.25 0.49 0.00 0.20 -0.14 0.00 7 1 -0.06 0.01 -0.08 -0.06 0.10 -0.37 -0.27 -0.10 0.25 8 1 0.04 0.04 0.18 0.11 -0.01 0.34 -0.08 0.28 0.21 9 6 0.02 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.03 10 1 -0.12 -0.01 0.37 -0.02 0.05 0.12 0.06 0.28 0.21 11 1 0.06 0.10 -0.38 0.06 -0.01 0.00 0.28 -0.08 0.23 12 1 -0.30 0.49 0.00 -0.10 0.06 -0.01 -0.19 -0.13 0.00 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3074.1372 3075.3820 3075.7609 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7272 5.7314 5.7327 IR Inten -- 0.6992 2.7918 3.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 2 1 -0.38 0.20 -0.15 -0.27 0.14 -0.11 0.02 -0.01 0.01 3 1 0.00 -0.05 0.50 0.00 -0.04 0.34 0.00 0.00 -0.03 4 1 0.37 0.22 -0.15 0.26 0.16 -0.10 -0.03 -0.02 0.01 5 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 6 1 -0.02 0.01 0.25 0.03 -0.02 -0.30 -0.04 0.03 0.46 7 1 0.01 -0.21 -0.07 -0.01 0.26 0.09 0.01 -0.41 -0.14 8 1 0.18 0.11 -0.07 -0.23 -0.14 0.09 0.34 0.22 -0.14 9 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 10 1 -0.19 0.10 -0.07 0.30 -0.17 0.12 0.30 -0.16 0.12 11 1 0.01 -0.22 -0.08 -0.01 0.34 0.12 -0.01 0.35 0.12 12 1 0.02 0.01 0.25 -0.04 -0.02 -0.39 -0.04 -0.02 -0.38 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.9204 3184.9389 3185.0194 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6068 6.6238 6.6244 IR Inten -- 0.0472 8.4119 8.2806 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 2 1 -0.31 0.17 -0.12 0.19 -0.10 0.08 0.46 -0.25 0.18 3 1 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 4 1 -0.30 -0.19 0.12 0.17 0.11 -0.07 0.44 0.28 -0.18 5 6 -0.03 -0.05 0.00 -0.03 -0.06 0.00 -0.01 -0.01 0.00 6 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.42 0.15 -0.02 0.51 0.18 0.00 0.08 0.03 8 1 0.37 0.22 -0.15 0.43 0.26 -0.18 0.08 0.05 -0.03 9 6 -0.03 0.05 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 10 1 0.32 -0.17 0.13 -0.32 0.17 -0.13 0.34 -0.18 0.14 11 1 0.01 -0.38 -0.13 -0.01 0.40 0.14 0.01 -0.42 -0.15 12 1 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3187.0974 3188.2366 3188.9129 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6459 6.6504 6.6530 IR Inten -- 2.9754 1.9086 1.9668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.08 0.00 0.02 -0.04 0.00 -0.01 0.01 2 1 0.32 -0.16 0.11 0.16 -0.08 0.06 -0.05 0.03 -0.02 3 1 0.00 -0.07 0.68 0.00 -0.04 0.36 0.00 0.01 -0.10 4 1 -0.32 -0.19 0.12 -0.17 -0.10 0.06 0.04 0.02 -0.02 5 6 0.01 0.00 -0.03 -0.01 0.01 0.03 0.03 -0.02 -0.08 6 1 -0.02 0.01 0.24 0.02 -0.01 -0.27 -0.06 0.03 0.70 7 1 0.00 0.12 0.04 0.00 -0.14 -0.04 -0.01 0.37 0.11 8 1 -0.12 -0.08 0.04 0.11 0.07 -0.04 -0.30 -0.19 0.11 9 6 -0.01 -0.01 -0.03 0.03 0.01 0.07 0.02 0.01 0.04 10 1 0.16 -0.09 0.06 -0.32 0.18 -0.12 -0.17 0.09 -0.06 11 1 -0.01 0.13 0.04 0.01 -0.30 -0.09 0.01 -0.16 -0.05 12 1 0.02 0.01 0.29 -0.05 -0.04 -0.64 -0.03 -0.02 -0.35 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.49557 305.57436 492.32875 X 0.99996 0.00878 0.00000 Y -0.00878 0.99996 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28352 0.28345 0.17593 Rotational constants (GHZ): 5.90759 5.90606 3.66572 Zero-point vibrational energy 303468.2 (Joules/Mol) 72.53064 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.60 279.74 287.63 367.19 368.79 (Kelvin) 413.36 897.33 1012.96 1013.90 1320.23 1376.52 1377.45 1541.00 1541.24 1548.43 1971.28 1972.47 2025.84 2088.35 2105.80 2106.43 2118.35 2119.13 2135.78 4422.99 4424.78 4425.33 4580.95 4582.41 4582.53 4585.52 4587.16 4588.13 Zero-point correction= 0.115585 (Hartree/Particle) Thermal correction to Energy= 0.122217 Thermal correction to Enthalpy= 0.123161 Thermal correction to Gibbs Free Energy= 0.086224 Sum of electronic and zero-point Energies= -517.567692 Sum of electronic and thermal Energies= -517.561061 Sum of electronic and thermal Enthalpies= -517.560117 Sum of electronic and thermal Free Energies= -517.597053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.692 22.451 77.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.915 16.490 13.466 Vibration 1 0.621 1.893 2.563 Vibration 2 0.635 1.848 2.185 Vibration 3 0.638 1.840 2.134 Vibration 4 0.666 1.754 1.694 Vibration 5 0.666 1.752 1.687 Vibration 6 0.684 1.697 1.490 Q Log10(Q) Ln(Q) Total Bot 0.218662D-39 -39.660226 -91.321045 Total V=0 0.319916D+14 13.505036 31.096495 Vib (Bot) 0.107198D-51 -51.969811 -119.664913 Vib (Bot) 1 0.127283D+01 0.104770 0.241241 Vib (Bot) 2 0.102768D+01 0.011860 0.027308 Vib (Bot) 3 0.997437D+00 -0.001114 -0.002566 Vib (Bot) 4 0.762840D+00 -0.117567 -0.270707 Vib (Bot) 5 0.759134D+00 -0.119682 -0.275577 Vib (Bot) 6 0.666596D+00 -0.176137 -0.405571 Vib (V=0) 0.156838D+02 1.195451 2.752627 Vib (V=0) 1 0.186751D+01 0.271264 0.624607 Vib (V=0) 2 0.164286D+01 0.215601 0.496440 Vib (V=0) 3 0.161574D+01 0.208372 0.479794 Vib (V=0) 4 0.141210D+01 0.149865 0.345077 Vib (V=0) 5 0.140900D+01 0.148912 0.342882 Vib (V=0) 6 0.133328D+01 0.124920 0.287640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767423D+05 4.885035 11.248209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017788 -0.000064357 -0.000044248 2 1 0.000001931 -0.000010569 0.000000558 3 1 0.000003537 -0.000030968 -0.000053058 4 1 -0.000007721 0.000031006 -0.000008653 5 6 0.000019371 -0.000051169 -0.000007756 6 1 -0.000019357 -0.000009204 0.000052639 7 1 0.000010855 0.000010805 -0.000001018 8 1 -0.000006897 -0.000002429 -0.000003638 9 6 -0.000010586 -0.000005384 0.000009652 10 1 0.000008967 -0.000002661 0.000000723 11 1 -0.000018803 -0.000012939 -0.000008169 12 1 0.000034765 0.000014118 0.000052669 13 16 -0.000033848 0.000133750 0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133750 RMS 0.000032908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00099 0.00157 0.00167 0.00641 0.00646 Eigenvalues --- 0.01008 0.04579 0.04905 0.04954 0.04960 Eigenvalues --- 0.06151 0.06157 0.10053 0.10100 0.10193 Eigenvalues --- 0.10200 0.10480 0.10481 0.14562 0.14577 Eigenvalues --- 0.17287 0.26044 0.29089 0.29127 0.53305 Eigenvalues --- 0.55125 0.55154 0.74696 0.76455 0.76476 Eigenvalues --- 0.86409 0.88797 0.88811 Angle between quadratic step and forces= 78.07 degrees. Linear search not attempted -- first point. TrRot= 0.000148 -0.000082 -0.000162 -1.126975 -0.000123 1.126936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.09451 0.00002 0.00000 0.00011 0.00036 -0.09415 Y1 3.10584 -0.00006 0.00000 -0.00016 -0.00018 3.10566 Z1 0.50123 -0.00004 0.00000 -0.00170 -0.00221 0.49902 X2 -1.80502 0.00000 0.00000 -0.00327 -0.00295 -1.80798 Y2 4.04903 -0.00001 0.00000 -0.00312 -0.00315 4.04589 Z2 -0.16190 0.00000 0.00000 0.00281 0.00210 -0.15980 X3 -0.09457 0.00000 0.00000 0.00555 0.00568 -0.08889 Y3 2.92692 -0.00003 0.00000 -0.00018 0.00002 2.92695 Z3 2.55597 -0.00005 0.00000 -0.00182 -0.00232 2.55366 X4 1.56131 -0.00001 0.00000 -0.00352 -0.00320 1.55811 Y4 4.14747 0.00003 0.00000 0.00294 0.00278 4.15025 Z4 -0.15326 -0.00001 0.00000 -0.00601 -0.00655 -0.15980 X5 2.73715 0.00002 0.00000 -0.00063 -0.00057 2.73658 Y5 -1.47088 -0.00005 0.00000 -0.00082 -0.00095 -1.47184 Z5 0.50168 -0.00001 0.00000 0.00125 0.00139 0.50308 X6 2.57985 -0.00002 0.00000 -0.00640 -0.00644 2.57342 Y6 -1.38350 -0.00001 0.00000 -0.00775 -0.00765 -1.39115 Z6 2.55612 0.00005 0.00000 0.00126 0.00138 2.55751 X7 2.81389 0.00001 0.00000 0.00395 0.00397 2.81785 Y7 -3.42491 0.00001 0.00000 0.00151 0.00130 -3.42361 Z7 -0.15492 0.00000 0.00000 -0.00502 -0.00465 -0.15957 X8 4.40893 -0.00001 0.00000 -0.00042 -0.00028 4.40865 Y8 -0.45881 0.00000 0.00000 0.00380 0.00353 -0.45528 Z8 -0.15864 0.00000 0.00000 0.00892 0.00904 -0.14961 X9 -2.64290 -0.00001 0.00000 0.00055 0.00060 -2.64230 Y9 -1.63435 -0.00001 0.00000 0.00078 0.00086 -1.63349 Z9 0.50150 0.00001 0.00000 0.00053 0.00041 0.50190 X10 -4.37290 0.00001 0.00000 0.00056 0.00069 -4.37220 Y10 -0.72547 0.00000 0.00000 0.00302 0.00309 -0.72238 Z10 -0.15896 0.00000 0.00000 0.00364 0.00333 -0.15563 X11 -2.60070 -0.00002 0.00000 -0.00226 -0.00225 -2.60295 Y11 -3.58930 -0.00001 0.00000 0.00137 0.00137 -3.58793 Z11 -0.15536 -0.00001 0.00000 -0.00153 -0.00143 -0.15679 X12 -2.49178 0.00003 0.00000 0.00374 0.00370 -2.48808 Y12 -1.53822 0.00001 0.00000 -0.00114 -0.00084 -1.53906 Z12 2.55614 0.00005 0.00000 0.00051 0.00039 2.55653 X13 0.00016 -0.00003 0.00000 0.00050 0.00070 0.00086 Y13 -0.00043 0.00013 0.00000 0.00001 -0.00018 -0.00061 Z13 -0.98448 0.00001 0.00000 -0.00074 -0.00090 -0.98538 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009039 0.001800 NO RMS Displacement 0.003251 0.001200 NO Predicted change in Energy=-4.493861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP71|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|FT3 11|14-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||frequency [SMe3]+||1,1|C,-0.05001,1.643541,0.265239|H,-0.955177,2.142656,-0.085 675|H,-0.050044,1.548861,1.352563|H,0.82621,2.194747,-0.081101|C,1.448 435,-0.778357,0.26548|H,1.3652,-0.732115,1.352641|H,1.489044,-1.812383 ,-0.08198|H,2.333106,-0.242794,-0.083951|C,-1.398564,-0.864859,0.26538 1|H,-2.314037,-0.383901,-0.08412|H,-1.376233,-1.899377,-0.082212|H,-1. 318591,-0.81399,1.352651|S,0.000085,-0.000229,-0.520964||Version=EM64W -G09RevD.01|State=1-A|HF=-517.6832774|RMSD=4.061e-009|RMSF=3.291e-005| ZeroPoint=0.1155849|Thermal=0.1222166|Dipole=0.0000241,0.0000132,0.379 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AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 19:49:33 2013.