Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89324/Gau-6908.inp" -scrdir="/home/scan-user-1/run/89324/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6909. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6643914.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultrafine -------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ----------------------------- [S(CH3)3]+ Frequency analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0.00017 -0.00034 -0.52137 C -0.55879 -1.5457 0.26575 H -1.57512 -1.73778 -0.08328 H 0.10072 -2.34314 -0.08187 H -0.52685 -1.45511 1.35281 C -1.05961 1.25678 0.26534 H -0.71727 2.23318 -0.08261 H -2.07962 1.08505 -0.08362 H -0.99922 1.18391 1.35268 C 1.6182 0.28934 0.26565 H 2.29283 -0.49534 -0.0819 H 1.97916 1.25864 -0.08341 H 1.52381 0.27349 1.35274 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 16 0 0.000174 -0.000335 -0.521374 2 6 0 -0.558791 -1.545703 0.265754 3 1 0 -1.575119 -1.737776 -0.083279 4 1 0 0.100719 -2.343140 -0.081870 5 1 0 -0.526852 -1.455105 1.352807 6 6 0 -1.059609 1.256777 0.265341 7 1 0 -0.717273 2.233184 -0.082608 8 1 0 -2.079624 1.085050 -0.083623 9 1 0 -0.999217 1.183909 1.352679 10 6 0 1.618197 0.289336 0.265646 11 1 0 2.292828 -0.495342 -0.081902 12 1 0 1.979157 1.258636 -0.083405 13 1 0 1.523810 0.273486 1.352738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822135 0.000000 3 H 2.385828 1.091622 0.000000 4 H 2.385793 1.091651 1.781825 0.000000 5 H 2.430363 1.091289 1.800308 1.800208 0.000000 6 C 1.822743 2.846878 3.058535 3.798199 2.969969 7 H 2.386599 3.798218 4.062564 4.648855 3.962342 8 H 2.386472 3.058735 2.867555 4.062805 3.305574 9 H 2.431726 2.970886 3.306037 3.963315 2.680956 10 C 1.822446 2.847217 3.798447 3.058339 2.970897 11 H 2.386300 3.058734 4.062593 2.867002 3.306075 12 H 2.386042 3.798343 4.648802 4.062182 3.963228 13 H 2.430790 2.971230 3.963670 3.306058 2.682022 6 7 8 9 10 6 C 0.000000 7 H 1.091619 0.000000 8 H 1.091649 1.781632 0.000000 9 H 1.091449 1.800144 1.800004 0.000000 10 C 2.847207 3.058471 3.798556 2.971996 0.000000 11 H 3.798596 4.062704 4.649299 3.964274 1.091621 12 H 3.058713 2.867138 4.062491 3.307360 1.091637 13 H 2.970412 3.305009 3.963143 2.682263 1.091297 11 12 13 11 H 0.000000 12 H 1.781805 0.000000 13 H 1.800188 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 -0.000174 0.000335 -0.521374 2 6 0 0.559550 1.545428 0.265754 3 1 0 1.575973 1.737002 -0.083279 4 1 0 -0.099568 2.343189 -0.081870 5 1 0 0.527567 1.454846 1.352807 6 6 0 1.058991 -1.257297 0.265341 7 1 0 0.716175 -2.233536 -0.082608 8 1 0 2.079090 -1.086072 -0.083623 9 1 0 0.998635 -1.184400 1.352679 10 6 0 -1.618339 -0.288541 0.265646 11 1 0 -2.292584 0.496469 -0.081902 12 1 0 -1.979775 -1.257663 -0.083405 13 1 0 -1.523944 -0.272737 1.352738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089681 5.9076511 3.6678319 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 185.9580713924 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683272788 A.U. after 13 cycles NFock= 13 Conv=0.64D-09 -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=18909053. 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 2.09D+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= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.02D-07 6.92D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.66D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 42 vectors. Isotropic polarizability for W= 0.000000 47.90 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 -- -89.16712 -10.41826 -10.41825 -10.41824 -8.22565 Alpha occ. eigenvalues -- -6.18825 -6.18825 -6.18214 -1.06915 -0.92097 Alpha occ. eigenvalues -- -0.92089 -0.81209 -0.66862 -0.66217 -0.66212 Alpha occ. eigenvalues -- -0.62226 -0.62220 -0.60259 -0.58064 -0.58059 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17634 -0.17619 -0.13418 -0.09927 -0.05816 Alpha virt. eigenvalues -- -0.05812 -0.05753 -0.02775 -0.02773 -0.00493 Alpha virt. eigenvalues -- -0.00484 0.01355 0.16083 0.17612 0.17612 Alpha virt. eigenvalues -- 0.23370 0.23373 0.25277 0.37272 0.39638 Alpha virt. eigenvalues -- 0.39647 0.45563 0.48801 0.48815 0.56392 Alpha virt. eigenvalues -- 0.58608 0.59302 0.59311 0.65032 0.65036 Alpha virt. eigenvalues -- 0.65530 0.66924 0.71078 0.71086 0.71729 Alpha virt. eigenvalues -- 0.71736 0.71839 0.80383 0.80401 1.09264 Alpha virt. eigenvalues -- 1.10803 1.10812 1.21629 1.24086 1.24094 Alpha virt. eigenvalues -- 1.31728 1.31742 1.39886 1.74939 1.81868 Alpha virt. eigenvalues -- 1.81881 1.82564 1.82576 1.84416 1.84429 Alpha virt. eigenvalues -- 1.87316 1.87319 1.89740 1.91313 1.91339 Alpha virt. eigenvalues -- 2.14992 2.14997 2.15205 2.15342 2.16375 Alpha virt. eigenvalues -- 2.16376 2.38487 2.42231 2.42263 2.59517 Alpha virt. eigenvalues -- 2.59521 2.62140 2.63283 2.63882 2.63885 Alpha virt. eigenvalues -- 2.93723 2.98997 2.99015 3.18692 3.20239 Alpha virt. eigenvalues -- 3.20242 3.21841 3.22618 3.22625 3.70241 Alpha virt. eigenvalues -- 4.20645 4.23996 4.24001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970909 0.250616 -0.030598 -0.030597 -0.032254 0.250710 2 C 0.250616 5.163010 0.381895 0.381874 0.376211 -0.030161 3 H -0.030598 0.381895 0.462058 -0.014816 -0.018422 -0.000573 4 H -0.030597 0.381874 -0.014816 0.462127 -0.018429 0.002103 5 H -0.032254 0.376211 -0.018422 -0.018429 0.492199 -0.004117 6 C 0.250710 -0.030161 -0.000573 0.002103 -0.004117 5.163117 7 H -0.030554 0.002101 0.000001 -0.000053 0.000005 0.381859 8 H -0.030567 -0.000570 0.001491 0.000001 -0.000283 0.381855 9 H -0.032177 -0.004106 -0.000283 0.000005 0.004036 0.376164 10 C 0.250646 -0.030152 0.002102 -0.000578 -0.004107 -0.030147 11 H -0.030568 -0.000575 0.000001 0.001495 -0.000283 0.002100 12 H -0.030587 0.002102 -0.000053 0.000001 0.000005 -0.000574 13 H -0.032229 -0.004101 0.000005 -0.000283 0.004030 -0.004109 7 8 9 10 11 12 1 S -0.030554 -0.030567 -0.032177 0.250646 -0.030568 -0.030587 2 C 0.002101 -0.000570 -0.004106 -0.030152 -0.000575 0.002102 3 H 0.000001 0.001491 -0.000283 0.002102 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000578 0.001495 0.000001 5 H 0.000005 -0.000283 0.004036 -0.004107 -0.000283 0.000005 6 C 0.381859 0.381855 0.376164 -0.030147 0.002100 -0.000574 7 H 0.462117 -0.014831 -0.018438 -0.000574 0.000001 0.001492 8 H -0.014831 0.462147 -0.018457 0.002100 -0.000053 0.000001 9 H -0.018438 -0.018457 0.492174 -0.004099 0.000005 -0.000282 10 C -0.000574 0.002100 -0.004099 5.163005 0.381870 0.381883 11 H 0.000001 -0.000053 0.000005 0.381870 0.462090 -0.014819 12 H 0.001492 0.000001 -0.000282 0.381883 -0.014819 0.462093 13 H -0.000283 0.000005 0.004025 0.376192 -0.018430 -0.018439 13 1 S -0.032229 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004030 6 C -0.004109 7 H -0.000283 8 H 0.000005 9 H 0.004025 10 C 0.376192 11 H -0.018430 12 H -0.018439 13 H 0.492200 Mulliken charges: 1 1 S 0.557249 2 C -0.488144 3 H 0.217193 4 H 0.217149 5 H 0.201409 6 C -0.488227 7 H 0.217156 8 H 0.217161 9 H 0.201433 10 C -0.488142 11 H 0.217167 12 H 0.217178 13 H 0.201418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557249 2 C 0.147608 6 C 0.147523 10 C 0.147620 APT charges: 1 1 S 0.388266 2 C -0.006005 3 H 0.082683 4 H 0.082639 5 H 0.044552 6 C -0.005674 7 H 0.082563 8 H 0.082546 9 H 0.044505 10 C -0.005851 11 H 0.082632 12 H 0.082618 13 H 0.044527 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.388266 2 C 0.203868 6 C 0.203940 10 C 0.203926 Electronic spatial extent (au): = 413.8724 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.9640 Tot= 0.9640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8908 YY= -22.8934 ZZ= -30.6345 XY= -0.0010 XZ= 0.0003 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5821 YY= 2.5795 ZZ= -5.1616 XY= -0.0010 XZ= 0.0003 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6055 YYY= 1.5176 ZZZ= 5.4616 XYY= 2.6013 XXY= -1.5217 XXZ= -0.7881 XZZ= 0.0049 YZZ= -0.0040 YYZ= -0.7877 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1688 YYYY= -194.1286 ZZZZ= -76.4011 XXXY= -0.0067 XXXZ= -2.2309 YYYX= -0.0086 YYYZ= 1.2973 ZZZX= 0.0070 ZZZY= -0.0075 XXYY= -64.7058 XXZZ= -50.5112 YYZZ= -50.5103 XXYZ= -1.3023 YYXZ= 2.2248 ZZXY= 0.0018 N-N= 1.859580713924D+02 E-N=-1.583539862016D+03 KE= 5.151298541062D+02 Exact polarizability: 52.237 -0.002 52.230 0.002 -0.004 39.243 Approx polarizability: 72.292 -0.003 72.281 0.004 -0.011 57.984 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 --- -15.2891 -5.9599 -0.0013 -0.0006 0.0028 7.4578 Low frequencies --- 162.0717 199.8898 200.7311 Diagonal vibrational polarizability: 0.9122695 0.9126011 0.9917926 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 -- 162.0711 199.8891 200.7295 Red. masses -- 1.0178 1.0384 1.0384 Frc consts -- 0.0158 0.0244 0.0247 IR Inten -- 0.0000 0.0588 0.0586 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.04 0.01 0.00 0.00 3 1 0.10 -0.16 0.26 -0.02 0.03 0.02 0.18 -0.26 0.37 4 1 0.18 0.06 -0.26 -0.03 0.00 0.10 0.31 0.09 -0.35 5 1 -0.32 0.12 0.00 0.03 -0.06 0.04 -0.42 0.15 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.04 7 1 -0.19 -0.01 0.26 -0.29 -0.02 0.31 0.12 0.01 -0.19 8 1 -0.04 -0.19 -0.26 -0.07 -0.28 -0.35 0.03 0.12 0.09 9 1 0.26 0.22 0.00 0.32 0.25 -0.01 -0.11 -0.14 -0.03 10 6 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 0.03 11 1 0.09 0.18 0.27 -0.11 -0.23 -0.32 -0.09 -0.17 -0.17 12 1 -0.14 0.13 -0.27 0.19 -0.18 0.25 0.13 -0.13 0.25 13 1 0.06 -0.35 0.00 -0.09 0.34 -0.02 -0.01 0.26 0.03 4 5 6 A A A Frequencies -- 255.9306 255.9952 286.4641 Red. masses -- 2.5380 2.5378 2.8105 Frc consts -- 0.0979 0.0980 0.1359 IR Inten -- 0.0837 0.0839 0.0186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.05 0.00 0.05 0.07 0.00 0.00 0.00 0.17 2 6 0.23 -0.04 -0.02 -0.02 0.14 -0.06 0.04 0.12 -0.10 3 1 0.23 -0.29 -0.14 -0.03 0.18 -0.07 0.01 0.04 -0.25 4 1 0.39 0.13 0.08 -0.08 0.06 -0.14 0.02 0.04 -0.24 5 1 0.35 -0.07 -0.01 -0.03 0.23 -0.05 0.14 0.38 -0.08 6 6 -0.04 0.13 0.06 -0.20 -0.13 0.01 0.08 -0.10 -0.10 7 1 0.04 0.08 0.13 -0.41 -0.02 -0.09 0.03 -0.03 -0.24 8 1 -0.04 0.17 0.08 -0.12 -0.36 0.14 0.02 -0.03 -0.25 9 1 -0.07 0.22 0.05 -0.31 -0.20 0.01 0.26 -0.31 -0.08 10 6 -0.06 -0.18 -0.04 0.12 -0.15 0.04 -0.13 -0.02 -0.10 11 1 -0.19 -0.28 0.01 -0.05 -0.24 0.16 -0.04 -0.01 -0.25 12 1 0.14 -0.22 -0.16 0.27 -0.19 0.00 -0.04 0.00 -0.25 13 1 -0.10 -0.29 -0.04 0.19 -0.22 0.04 -0.40 -0.07 -0.08 7 8 9 A A A Frequencies -- 624.1846 704.1054 704.5471 Red. masses -- 4.9174 6.1133 6.1131 Frc consts -- 1.1288 1.7857 1.7879 IR Inten -- 2.3462 1.1385 1.1335 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.23 -0.11 0.00 0.11 0.23 0.00 2 6 -0.10 -0.27 -0.11 0.05 0.02 0.02 -0.13 -0.37 -0.18 3 1 -0.12 -0.26 -0.16 0.04 0.23 0.09 -0.14 -0.26 -0.15 4 1 -0.07 -0.27 -0.16 -0.11 -0.14 -0.07 -0.08 -0.32 -0.16 5 1 -0.03 -0.09 -0.09 -0.05 0.04 0.01 -0.09 -0.24 -0.17 6 6 -0.19 0.22 -0.11 -0.22 0.28 -0.16 0.13 -0.11 0.07 7 1 -0.16 0.23 -0.16 -0.22 0.29 -0.17 -0.08 0.00 -0.01 8 1 -0.20 0.20 -0.16 -0.17 0.11 -0.11 0.18 -0.25 0.14 9 1 -0.06 0.07 -0.09 -0.17 0.16 -0.15 0.03 -0.12 0.07 10 6 0.28 0.05 -0.11 -0.32 -0.08 0.15 -0.23 -0.01 0.10 11 1 0.28 0.03 -0.16 -0.15 0.03 0.08 -0.33 -0.07 0.15 12 1 0.27 0.07 -0.16 -0.36 -0.07 0.17 0.00 -0.06 0.02 13 1 0.09 0.02 -0.09 -0.21 0.00 0.14 -0.13 -0.07 0.10 10 11 12 A A A Frequencies -- 917.7335 958.4322 958.5123 Red. masses -- 1.1573 1.1711 1.1710 Frc consts -- 0.5743 0.6338 0.6339 IR Inten -- 0.0000 1.1212 1.1273 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.02 0.00 2 6 -0.06 0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.03 0.08 3 1 -0.03 -0.36 -0.12 0.00 -0.15 -0.02 -0.11 -0.17 -0.29 4 1 0.21 0.30 0.12 0.10 0.18 0.12 0.01 -0.16 -0.27 5 1 0.16 -0.06 0.00 0.06 -0.13 -0.02 0.21 0.52 0.14 6 6 0.05 0.04 0.00 -0.03 0.02 0.08 -0.02 -0.03 -0.03 7 1 -0.30 0.21 -0.12 -0.02 0.12 -0.24 0.16 -0.16 0.16 8 1 0.15 -0.33 0.12 -0.17 0.15 -0.29 -0.02 0.12 0.03 9 1 -0.13 -0.11 0.00 0.37 -0.39 0.13 -0.06 0.21 -0.05 10 6 0.01 -0.07 0.00 -0.03 0.02 -0.06 -0.02 -0.03 -0.05 11 1 0.33 0.16 -0.12 -0.25 -0.03 0.26 0.01 0.07 0.13 12 1 -0.36 0.03 0.12 -0.01 -0.07 0.17 -0.24 -0.05 0.23 13 1 -0.03 0.17 0.00 0.44 0.02 -0.11 0.35 0.14 -0.09 13 14 15 A A A Frequencies -- 1071.3029 1071.3995 1076.5264 Red. masses -- 1.3300 1.3301 1.3690 Frc consts -- 0.8994 0.8995 0.9348 IR Inten -- 11.2789 11.2866 11.9137 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.04 0.00 -0.04 0.01 0.00 0.00 0.00 0.06 2 6 0.01 0.01 -0.05 0.11 -0.04 0.00 0.01 0.03 -0.08 3 1 0.05 0.09 0.11 0.05 0.47 0.13 0.10 0.11 0.22 4 1 -0.02 0.05 0.09 -0.26 -0.41 -0.15 -0.01 0.14 0.22 5 1 -0.09 -0.21 -0.07 -0.22 0.10 0.01 -0.15 -0.40 -0.12 6 6 -0.08 -0.06 0.03 0.04 0.05 0.04 0.02 -0.02 -0.08 7 1 0.30 -0.20 0.06 -0.23 0.22 -0.17 0.04 -0.13 0.21 8 1 -0.22 0.38 -0.17 0.07 -0.20 -0.01 0.13 -0.06 0.21 9 1 0.24 0.03 0.04 0.02 -0.24 0.06 -0.27 0.32 -0.12 10 6 0.02 -0.10 0.02 0.00 -0.05 -0.04 -0.03 -0.01 -0.08 11 1 0.43 0.16 -0.17 0.13 0.09 0.03 -0.13 0.04 0.22 12 1 -0.40 0.04 0.08 -0.27 -0.02 0.15 -0.12 -0.08 0.22 13 1 -0.14 0.20 0.03 0.18 0.14 -0.06 0.42 0.08 -0.12 16 17 18 A A A Frequencies -- 1371.1765 1371.3274 1408.2642 Red. masses -- 1.1459 1.1459 1.1500 Frc consts -- 1.2694 1.2696 1.3438 IR Inten -- 0.5200 0.5133 1.7550 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.06 0.03 0.01 0.05 0.02 -0.02 -0.06 -0.03 3 1 0.01 -0.33 -0.20 0.01 -0.25 -0.14 -0.01 0.29 0.17 4 1 -0.22 -0.24 -0.18 -0.17 -0.19 -0.16 0.20 0.22 0.17 5 1 -0.13 -0.33 -0.02 -0.08 -0.26 -0.02 0.11 0.29 0.01 6 6 0.01 -0.01 0.00 -0.05 0.06 -0.04 -0.04 0.05 -0.03 7 1 -0.05 0.03 -0.02 0.36 -0.19 0.24 0.26 -0.14 0.17 8 1 -0.02 0.05 -0.04 0.13 -0.39 0.24 0.09 -0.28 0.17 9 1 -0.05 0.03 0.00 0.28 -0.34 0.02 0.20 -0.24 0.01 10 6 0.08 0.01 -0.03 -0.03 0.00 0.01 0.06 0.01 -0.03 11 1 -0.32 -0.20 0.22 0.13 0.08 -0.10 -0.25 -0.16 0.17 12 1 -0.37 0.08 0.23 0.16 -0.03 -0.08 -0.29 0.06 0.17 13 1 -0.41 -0.08 0.02 0.17 0.01 -0.01 -0.31 -0.06 0.01 19 20 21 A A A Frequencies -- 1451.5874 1464.4728 1464.5594 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3054 1.3241 1.3242 IR Inten -- 0.0005 9.7538 9.6118 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 -0.01 0.00 0.00 -0.01 0.03 0.01 0.01 -0.03 3 1 -0.06 -0.05 -0.27 -0.15 0.26 -0.28 0.12 -0.25 0.18 4 1 -0.02 0.07 0.27 0.29 0.13 -0.22 -0.25 -0.09 0.25 5 1 -0.40 0.14 0.00 -0.13 -0.20 0.00 0.02 0.21 0.00 6 6 -0.03 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 0.05 7 1 -0.01 0.07 -0.27 0.08 -0.02 -0.02 0.40 -0.01 -0.33 8 1 0.07 -0.02 0.27 -0.03 -0.07 -0.11 -0.05 -0.40 -0.31 9 1 0.32 0.27 0.00 -0.10 0.00 0.00 -0.19 0.25 0.00 10 6 -0.01 0.04 0.00 -0.01 0.00 -0.04 0.00 -0.01 -0.01 11 1 0.07 -0.03 -0.27 0.21 0.33 0.30 0.05 0.12 0.15 12 1 -0.06 -0.05 0.27 0.30 -0.25 0.33 0.12 -0.07 0.06 13 1 0.07 -0.42 0.00 -0.29 -0.08 0.00 -0.11 0.06 0.00 22 23 24 A A A Frequencies -- 1472.6492 1472.7143 1485.0863 Red. masses -- 1.0450 1.0449 1.0432 Frc consts -- 1.3352 1.3353 1.3555 IR Inten -- 25.4636 25.2564 42.1133 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.01 -0.01 -0.04 0.01 0.01 0.00 0.01 -0.03 3 1 0.07 0.01 0.23 0.06 0.09 0.31 0.14 -0.26 0.23 4 1 -0.03 -0.06 -0.14 0.03 -0.10 -0.36 -0.27 -0.11 0.23 5 1 0.28 -0.06 0.00 0.47 -0.19 0.00 0.08 0.22 0.00 6 6 0.02 0.01 0.01 -0.03 -0.03 0.01 0.01 -0.01 -0.03 7 1 0.05 -0.05 0.15 0.00 0.10 -0.35 -0.29 0.01 0.23 8 1 -0.07 -0.01 -0.24 0.09 -0.06 0.30 0.04 0.29 0.23 9 1 -0.26 -0.16 0.00 0.37 0.34 0.00 0.15 -0.18 0.00 10 6 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 11 1 0.11 -0.03 -0.38 0.01 0.03 0.04 0.16 0.25 0.23 12 1 -0.09 -0.07 0.38 0.02 -0.03 0.06 0.23 -0.18 0.23 13 1 0.10 -0.57 0.00 -0.04 -0.02 -0.01 -0.23 -0.04 0.00 25 26 27 A A A Frequencies -- 3073.5340 3074.6002 3074.8438 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7251 5.7286 5.7294 IR Inten -- 0.4913 3.0122 3.1167 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 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 3 1 -0.25 -0.04 0.09 0.29 0.05 -0.10 0.36 0.06 -0.13 4 1 0.17 -0.20 0.09 -0.18 0.21 -0.10 -0.24 0.28 -0.13 5 1 0.01 0.03 -0.30 -0.01 -0.03 0.32 -0.02 -0.04 0.41 6 6 0.02 -0.02 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 7 1 0.13 0.35 0.13 0.13 0.35 0.13 -0.01 -0.02 -0.01 8 1 -0.37 -0.07 0.13 -0.36 -0.07 0.13 0.01 0.00 0.00 9 1 0.03 -0.04 -0.44 0.03 -0.04 -0.42 0.00 0.00 0.02 10 6 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 11 1 0.17 -0.20 0.09 -0.16 0.19 -0.08 0.25 -0.30 0.13 12 1 0.09 0.25 0.09 -0.09 -0.24 -0.09 0.13 0.36 0.13 13 1 -0.03 -0.01 -0.30 0.03 0.00 0.28 -0.05 -0.01 -0.44 28 29 30 A A A Frequencies -- 3182.8180 3183.8700 3183.9179 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6020 6.6191 6.6194 IR Inten -- 0.0080 8.3722 8.3332 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 0.05 -0.02 0.00 -0.06 0.02 0.00 -0.04 0.01 0.00 3 1 -0.38 -0.07 0.13 0.44 0.09 -0.16 0.27 0.05 -0.10 4 1 -0.25 0.31 -0.14 0.29 -0.36 0.16 0.18 -0.22 0.10 5 1 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 6 6 -0.04 -0.04 0.00 -0.05 -0.04 0.00 0.03 0.02 0.00 7 1 0.13 0.36 0.13 0.16 0.44 0.17 -0.08 -0.22 -0.08 8 1 0.39 0.06 -0.14 0.48 0.08 -0.17 -0.24 -0.04 0.09 9 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 10 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 11 1 0.24 -0.27 0.13 -0.01 0.02 -0.01 0.36 -0.41 0.19 12 1 -0.13 -0.35 -0.13 0.01 0.03 0.01 -0.20 -0.52 -0.20 13 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 31 32 33 A A A Frequencies -- 3186.5744 3187.6685 3188.1145 Red. masses -- 1.1105 1.1105 1.1105 Frc consts -- 6.6438 6.6482 6.6499 IR Inten -- 2.8363 2.1108 1.8717 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 -0.01 -0.01 0.03 -0.01 -0.02 0.05 0.01 0.03 -0.07 3 1 0.14 0.02 -0.04 0.24 0.04 -0.08 -0.32 -0.05 0.10 4 1 -0.08 0.09 -0.04 -0.15 0.17 -0.07 0.19 -0.22 0.09 5 1 0.01 0.02 -0.24 0.01 0.04 -0.45 -0.02 -0.06 0.60 6 6 -0.02 0.03 0.08 0.01 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.14 -0.36 -0.12 0.07 0.18 0.06 0.00 -0.01 0.00 8 1 0.34 0.07 -0.11 -0.18 -0.03 0.05 0.00 0.00 0.00 9 1 0.04 -0.05 -0.69 -0.03 0.03 0.36 0.00 0.00 -0.01 10 6 0.01 0.00 0.03 0.03 0.00 0.06 0.03 0.00 0.06 11 1 -0.09 0.11 -0.05 -0.18 0.22 -0.09 -0.17 0.21 -0.09 12 1 -0.05 -0.13 -0.04 -0.08 -0.25 -0.08 -0.08 -0.24 -0.08 13 1 -0.02 0.00 -0.27 -0.05 -0.01 -0.53 -0.05 -0.01 -0.51 ------------------- - 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 -- 305.42409 305.49218 492.04578 X 0.99730 -0.07346 0.00000 Y 0.07346 0.99730 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28359 0.28352 0.17603 Rotational constants (GHZ): 5.90897 5.90765 3.66783 Zero-point vibrational energy 303526.1 (Joules/Mol) 72.54448 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.18 287.60 288.80 368.23 368.32 (Kelvin) 412.16 898.06 1013.05 1013.68 1320.41 1378.97 1379.08 1541.36 1541.50 1548.88 1972.81 1973.03 2026.18 2088.51 2107.05 2107.17 2118.81 2118.90 2136.71 4422.12 4423.66 4424.01 4579.36 4580.87 4580.94 4584.76 4586.34 4586.98 Zero-point correction= 0.115607 (Hartree/Particle) Thermal correction to Energy= 0.122223 Thermal correction to Enthalpy= 0.123167 Thermal correction to Gibbs Free Energy= 0.086277 Sum of electronic and zero-point Energies= -517.567666 Sum of electronic and thermal Energies= -517.561050 Sum of electronic and thermal Enthalpies= -517.560106 Sum of electronic and thermal Free Energies= -517.596996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.696 22.433 77.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.332 Vibrational 74.919 16.472 13.370 Vibration 1 0.622 1.889 2.525 Vibration 2 0.638 1.840 2.134 Vibration 3 0.638 1.839 2.126 Vibration 4 0.666 1.753 1.689 Vibration 5 0.666 1.753 1.689 Vibration 6 0.684 1.699 1.495 Q Log10(Q) Ln(Q) Total Bot 0.206802D-39 -39.684445 -91.376812 Total V=0 0.309717D+14 13.490964 31.064094 Vib (Bot) 0.101439D-51 -51.993797 -119.720142 Vib (Bot) 1 0.124659D+01 0.095723 0.220411 Vib (Bot) 2 0.997572D+00 -0.001056 -0.002431 Vib (Bot) 3 0.993076D+00 -0.003018 -0.006948 Vib (Bot) 4 0.760433D+00 -0.118939 -0.273868 Vib (Bot) 5 0.760217D+00 -0.119062 -0.274151 Vib (Bot) 6 0.668846D+00 -0.174674 -0.402202 Vib (V=0) 0.151919D+02 1.181613 2.720764 Vib (V=0) 1 0.184312D+01 0.265555 0.611462 Vib (V=0) 2 0.161586D+01 0.208405 0.479869 Vib (V=0) 3 0.161185D+01 0.207323 0.477380 Vib (V=0) 4 0.141009D+01 0.149246 0.343651 Vib (V=0) 5 0.140991D+01 0.149190 0.343523 Vib (V=0) 6 0.133508D+01 0.125506 0.288989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767010D+05 4.884801 11.247670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000074229 0.000191012 -0.000006461 2 6 -0.000004616 -0.000181381 -0.000086608 3 1 -0.000000716 0.000032077 0.000050500 4 1 0.000001166 0.000025211 0.000048841 5 1 -0.000023031 -0.000045763 0.000056098 6 6 -0.000122245 0.000099816 -0.000066562 7 1 0.000062579 -0.000034813 0.000013019 8 1 0.000037143 -0.000060434 0.000010389 9 1 0.000058604 -0.000032806 -0.000046289 10 6 0.000127453 0.000040480 -0.000092323 11 1 -0.000043577 -0.000022731 0.000026792 12 1 -0.000039703 -0.000004633 0.000031362 13 1 0.000021171 -0.000006036 0.000061243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191012 RMS 0.000067485 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 --- 0.00103 0.00166 0.00167 0.00645 0.00645 Eigenvalues --- 0.01004 0.04580 0.04912 0.04971 0.04973 Eigenvalues --- 0.06156 0.06157 0.10053 0.10107 0.10196 Eigenvalues --- 0.10197 0.10485 0.10486 0.14576 0.14578 Eigenvalues --- 0.17287 0.26043 0.29063 0.29080 0.53320 Eigenvalues --- 0.55106 0.55120 0.74629 0.76422 0.76448 Eigenvalues --- 0.86396 0.88738 0.88742 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. TrRot= -0.000045 0.000135 0.000060 -0.000001 -0.000031 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00033 -0.00007 0.00000 -0.00022 -0.00024 0.00009 Y1 -0.00063 0.00019 0.00000 0.00055 0.00069 0.00005 Z1 -0.98525 -0.00001 0.00000 0.00047 0.00053 -0.98472 X2 -1.05596 0.00000 0.00000 -0.00011 -0.00018 -1.05614 Y2 -2.92096 -0.00018 0.00000 -0.00091 -0.00077 -2.92173 Z2 0.50220 -0.00009 0.00000 -0.00025 -0.00022 0.50198 X3 -2.97654 0.00000 0.00000 -0.00049 -0.00054 -2.97708 Y3 -3.28392 0.00003 0.00000 0.00006 0.00020 -3.28372 Z3 -0.15737 0.00005 0.00000 0.00054 0.00051 -0.15687 X4 0.19033 0.00000 0.00000 0.00000 -0.00005 0.19028 Y4 -4.42789 0.00003 0.00000 -0.00032 -0.00018 -4.42808 Z4 -0.15471 0.00005 0.00000 -0.00101 -0.00094 -0.15565 X5 -0.99561 -0.00002 0.00000 0.00011 -0.00002 -0.99563 Y5 -2.74975 -0.00005 0.00000 -0.00246 -0.00232 -2.75207 Z5 2.55643 0.00006 0.00000 0.00004 0.00007 2.55651 X6 -2.00237 -0.00012 0.00000 -0.00032 -0.00038 -2.00275 Y6 2.37496 0.00010 0.00000 0.00088 0.00102 2.37599 Z6 0.50142 -0.00007 0.00000 -0.00064 -0.00065 0.50078 X7 -1.35545 0.00006 0.00000 -0.00087 -0.00090 -1.35635 Y7 4.22011 -0.00003 0.00000 0.00009 0.00023 4.22034 Z7 -0.15611 0.00001 0.00000 -0.00319 -0.00317 -0.15928 X8 -3.92992 0.00004 0.00000 -0.00054 -0.00058 -3.93050 Y8 2.05045 -0.00006 0.00000 -0.00180 -0.00165 2.04879 Z8 -0.15802 0.00001 0.00000 0.00169 0.00163 -0.15639 X9 -1.88825 0.00006 0.00000 0.00266 0.00254 -1.88571 Y9 2.23726 -0.00003 0.00000 0.00268 0.00282 2.24009 Z9 2.55619 -0.00005 0.00000 -0.00080 -0.00080 2.55539 X10 3.05795 0.00013 0.00000 0.00034 0.00028 3.05823 Y10 0.54677 0.00004 0.00000 0.00010 0.00023 0.54699 Z10 0.50200 -0.00009 0.00000 0.00046 0.00061 0.50261 X11 4.33282 -0.00004 0.00000 -0.00034 -0.00038 4.33243 Y11 -0.93606 -0.00002 0.00000 0.00010 0.00023 -0.93583 Z11 -0.15477 0.00003 0.00000 -0.00063 -0.00044 -0.15521 X12 3.74006 -0.00004 0.00000 -0.00038 -0.00041 3.73965 Y12 2.37848 0.00000 0.00000 0.00076 0.00089 2.37936 Z12 -0.15761 0.00003 0.00000 0.00187 0.00204 -0.15557 X13 2.87958 0.00002 0.00000 0.00099 0.00086 2.88045 Y13 0.51681 -0.00001 0.00000 -0.00150 -0.00137 0.51544 Z13 2.55630 0.00006 0.00000 0.00068 0.00083 2.55713 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.003170 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-4.067421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\05- Mar-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int =ultrafine\\[S(CH3)3]+ Frequency analysis\\1,1\S,0.000174,-0.000335,-0 .521374\C,-0.558791,-1.545703,0.265754\H,-1.575119,-1.737776,-0.083279 \H,0.100719,-2.34314,-0.08187\H,-0.526852,-1.455105,1.352807\C,-1.0596 09,1.256777,0.265341\H,-0.717273,2.233184,-0.082608\H,-2.079624,1.0850 5,-0.083623\H,-0.999217,1.183909,1.352679\C,1.618197,0.289336,0.265646 \H,2.292828,-0.495342,-0.081902\H,1.979157,1.258636,-0.083405\H,1.5238 1,0.273486,1.352738\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.683272 8\RMSD=6.440e-10\RMSF=6.749e-05\ZeroPoint=0.115607\Thermal=0.122223\Di pole=0.0000061,0.000067,0.3792646\DipoleDeriv=0.3765161,0.0000962,0.00 00679,0.0000874,0.3765906,-0.0000675,0.0001635,-0.000301,0.4116905,-0. 1240271,0.1041644,-0.0413914,0.1041793,0.1264498,-0.114337,-0.0110539, -0.0299881,-0.0204386,0.0690453,-0.0020648,-0.0207888,-0.0099769,0.081 3936,0.0295029,-0.004215,0.0575858,0.097609,0.079834,0.0032549,0.03481 94,0.0111419,0.0703914,0.0093866,0.0400614,0.0415232,0.0976916,0.10743 59,-0.0426034,-0.0068401,-0.0425733,0.0049728,-0.0191377,0.0006943,0.0 016941,0.0212474,-0.0259613,-0.1609709,-0.0784681,-0.1609091,0.0292799 ,0.0931032,-0.0207333,0.0244583,-0.0203405,0.0833056,0.0016535,0.03599 2,-0.006313,0.0667267,0.0032876,0.0520643,-0.025109,0.0976556,0.066394 4,-0.0033581,-0.0093693,0.0045722,0.0836631,-0.0349418,0.0159367,-0.05 55357,0.0975807,0.0674781,0.0657565,-0.0129613,0.0657523,0.0448266,0.0 154649,0.0010716,-0.0011992,0.0212104,0.1544309,0.0565003,0.1196973,0. 0565873,-0.151535,0.0214861,0.0315413,0.0057898,-0.0204484,0.0729994,0 .0123079,-0.0151513,0.0043128,0.0771941,-0.0327593,-0.0477693,-0.03246 48,0.0977033,0.0789276,-0.011688,-0.0255581,-0.0037707,0.0713216,0.025 5192,-0.0560475,0.0139232,0.0976038,-0.0063791,-0.0230485,0.0199516,-0 .0230904,0.1187249,0.0034929,-0.0017142,-0.0003765,0.0212352\Polar=52. 2370227,-0.0021103,52.2296522,-0.0016204,0.0041064,39.2433582\PG=C01 [ X(C3H9S1)]\NImag=0\\0.29046714,0.00001147,0.29062439,0.00003079,-0.000 25308,0.23903007,-0.06249515,-0.01124692,0.00555689,0.56175825,-0.0112 6666,-0.08979083,0.01536583,-0.06776332,0.39892603,0.02105889,0.058300 48,-0.07809826,0.03096770,0.08549524,0.55128438,-0.00543471,-0.0020263 1,-0.00025218,-0.29411178,-0.04393777,-0.08706689,0.31027207,-0.024446 39,-0.00842050,-0.00641247,-0.04304843,-0.05106393,-0.01732458,0.04860 206,0.05704480,0.01403222,0.00203707,0.00369685,-0.08763577,-0.0156764 4,-0.07827918,0.09179012,0.01416595,0.07843447,0.00638376,-0.01025533, -0.00389329,-0.15224475,0.12796742,0.05569578,-0.01457456,0.02217442,0 .00993303,0.15923629,0.01218910,-0.02019678,-0.00505928,0.12707637,-0. 19312989,-0.06869945,-0.00422269,0.00704134,0.00225733,-0.13347109,0.2 0829382,-0.00947776,0.01053299,0.00367431,0.05718175,-0.06778856,-0.07 803480,-0.00622108,0.00811645,0.00298394,-0.06133072,0.06927446,0.0781 7211,-0.00168737,-0.00436052,0.01117455,-0.04870226,0.00117428,-0.0103 0083,0.00263917,-0.00155103,-0.02907815,0.00150437,0.00018410,0.018762 06,0.04580627,-0.00439194,-0.01219753,0.03099779,0.00117201,-0.0459348 1,-0.02911062,0.00150744,-0.00011282,-0.00564841,-0.00284458,0.0009742 9,-0.02293998,0.00263414,0.05217493,0.00110727,0.00310184,-0.00905306, -0.01071394,-0.03022638,-0.32925889,0.00128201,-0.00101268,-0.00576460 ,-0.00161752,0.00003698,-0.00573065,0.01017770,0.02871195,0.34677322,- 0.07309972,0.01730246,0.01038764,0.00834191,-0.00580143,-0.00441239,0. 00047565,0.00001385,-0.00012458,-0.00174425,-0.00250665,0.00193712,-0. 00043244,-0.00021552,-0.00016298,0.49806327,0.01728639,-0.07901662,-0. 01230157,0.01589765,-0.01905385,-0.01241852,0.00030426,0.00171540,-0.0 0082671,-0.00309501,-0.00412856,0.00290746,0.00088885,0.00324257,-0.00 091259,0.10456250,0.46230939,0.03979110,-0.04720800,-0.07797381,-0.008 45300,0.01014263,0.00711799,-0.00017625,-0.00071316,0.00003679,0.00179 296,0.00332489,-0.00225110,-0.00109547,0.00050142,0.00127936,0.0585028 9,-0.06947907,0.55096480,0.00379597,0.01911915,-0.00541124,-0.00385074 ,0.00320411,0.00283051,0.00003258,0.00007198,0.00016919,0.00110178,0.0 0135213,-0.00081335,-0.00021081,-0.00033928,0.00011619,-0.07425055,-0. 08407698,0.02850044,0.07837692,-0.00329853,-0.01762189,0.00340253,0.00 260882,-0.00202720,-0.00249439,0.00000172,0.00017494,-0.00006870,-0.00 073701,-0.00056414,0.00069650,0.00011573,0.00035998,-0.00015247,-0.083 20139,-0.27109468,0.08383748,0.08551828,0.28912161,-0.00524693,-0.0131 3481,0.00367042,0.00282151,-0.00205959,-0.00224844,0.00012188,0.000262 24,-0.00015058,-0.00052113,-0.00093421,0.00107119,0.00020850,-0.000122 44,0.00012534,0.03021900,0.08349226,-0.07808272,-0.03359395,-0.0863401 1,0.07823759,-0.01437263,-0.00017437,-0.00245188,0.00072793,-0.0006708 5,-0.00041056,0.00024464,0.00048779,-0.00006471,0.00007403,-0.00003840 ,0.00020472,-0.00002284,0.00013247,-0.00004049,-0.29317414,-0.04544744 ,-0.08765789,-0.00615995,-0.00065321,-0.00303315,0.31142478,0.02223122 ,0.00053853,0.00592523,-0.00037820,0.00146127,0.00060308,-0.00014127,- 0.00067439,-0.00001928,-0.00010993,0.00013352,-0.00020397,0.00006458,- 0.00024359,0.00008153,-0.04631999,-0.05196566,-0.01389325,-0.02704309, -0.00139197,-0.00977337,0.04531885,0.05585326,0.01384189,0.00294421,0. 00368558,-0.00040061,0.00073163,0.00003785,-0.00006882,-0.00000204,0.0 0029019,0.00013480,0.00012319,-0.00015073,-0.00014425,-0.00012431,-0.0 0003948,-0.08761283,-0.01564979,-0.07826034,0.01011670,0.00132937,0.00 299418,0.09100389,0.01849650,0.07844172,-0.00577784,0.00672040,0.02119 549,0.00022928,-0.00200344,-0.00085241,0.00001409,0.00003055,-0.000179 09,-0.00021444,-0.00032885,0.00015254,0.00050731,0.00031100,-0.0004780 7,-0.04760275,-0.00180603,-0.01949158,0.00058665,-0.00033453,0.0096622 0,0.00229160,0.00241964,-0.02924245,0.04824861,0.00673373,-0.00808726, -0.02517804,-0.00089677,0.00258720,-0.00084126,-0.00003748,-0.00028263 ,0.00006576,0.00012659,0.00036425,0.00018753,0.00003148,-0.00041096,0. 00084108,-0.00181111,-0.04701836,0.02342733,0.00268728,0.00191643,0.02 801500,-0.00062155,0.00023505,-0.00476934,-0.00402378,0.04965529,0.002 10317,-0.00249922,-0.00897046,-0.00046618,0.00079158,0.00127698,-0.000 00964,-0.00008908,-0.00003874,0.00005539,0.00018164,0.00012552,-0.0001 5548,-0.00096787,0.00015725,-0.02028133,0.02436399,-0.32901833,-0.0015 1034,-0.00059585,-0.00575840,0.00084876,0.00139310,-0.00579512,0.01926 938,-0.02312558,0.34651636,-0.09259210,-0.00605092,-0.01593256,-0.0078 4531,-0.00354696,-0.00455202,0.00003337,-0.00095413,0.00037123,0.00082 720,0.00072515,-0.00043506,0.00072726,0.00228957,-0.00045813,-0.016568 49,-0.00152198,-0.00856090,0.00127069,-0.00076313,-0.00065535,-0.00110 984,0.00272918,0.00155482,0.00202290,-0.00230527,-0.00070763,0.3808538 9,-0.00602565,-0.05951586,-0.00284085,-0.02526114,-0.00290394,-0.01240 536,-0.00037195,-0.00590474,0.00347960,0.00043105,0.00136178,-0.000717 09,0.00118882,0.00206920,-0.00080322,0.02016949,0.00586984,0.01005176, -0.00047326,0.00092485,0.00052026,0.00213999,-0.00476469,-0.00313415,- 0.00120785,0.00077857,0.00059472,-0.03690183,0.57966128,-0.06087929,-0 .01088172,-0.07803170,0.01299684,0.00238843,0.00714309,0.00075101,0.00 370684,-0.00225444,-0.00032061,-0.00066235,0.00003898,0.00115714,-0.00 032207,0.00128486,0.01297721,0.00225011,0.00712221,-0.00052795,0.00050 947,0.00003820,0.00198145,-0.00320996,-0.00224934,0.00097312,0.0007003 1,0.00127690,-0.08956726,-0.01600992,0.55119555,-0.01911411,0.01653454 ,0.00564527,0.00154181,0.00060373,0.00070732,0.00017186,0.00000797,-0. 00028851,-0.00030106,-0.00080929,0.00003348,-0.00020751,-0.00015814,0. 00008189,-0.00499011,-0.00194639,-0.00358065,0.00010760,-0.00004492,-0 .00014405,-0.00041401,0.00161042,0.00101033,0.00031455,-0.00041784,-0. 00018749,-0.14954307,0.12666498,0.05831561,0.16246487,-0.00589247,0.00 530070,0.00298424,0.00031350,0.00065100,0.00020382,0.00007840,0.000036 42,-0.00002609,-0.00017201,-0.00013907,-0.00006006,-0.00009044,-0.0000 5625,0.00003588,-0.00253880,-0.00087972,-0.00120636,-0.00011500,0.0001 0014,-0.00011207,-0.00047683,0.00095176,0.00035648,0.00003590,-0.00016 409,-0.00002371,0.12753716,-0.19590322,-0.06651829,-0.13406757,0.20511 245,-0.00876704,0.01112214,0.00366868,0.00077934,0.00030700,0.00003953 ,-0.00002471,0.00018089,-0.00015122,0.00004885,-0.00004560,0.00029204, 0.00003265,-0.00018914,-0.00003866,-0.00319111,-0.00141499,-0.00225037 ,0.00016616,-0.00023641,-0.00015104,-0.00054930,0.00091848,0.00107113, -0.00021171,-0.00011892,0.00012508,0.05715788,-0.06783427,-0.07802543, -0.05792738,0.07217714,0.07816561,-0.01274748,-0.02318631,0.00636246,- 0.00595968,0.00007139,-0.00377991,0.00011680,-0.00191910,0.00107284,0. 00005504,0.00002859,-0.00017435,0.00013293,0.00052900,-0.00018646,0.00 173298,-0.00020205,0.00073137,-0.00059189,0.00062342,0.00001561,0.0001 8346,0.00004649,-0.00027925,-0.00027435,0.00008093,0.00009035,-0.07245 744,-0.08100503,0.03179012,0.00941183,0.01806105,-0.00695048,0.0804412 0,-0.00077557,-0.00111166,-0.00083445,0.00065635,0.00008409,-0.0001135 1,0.00016885,0.00041707,0.00001750,0.00009815,0.00015304,0.00005502,0. 00007332,0.00001786,-0.00004305,0.00009083,0.00045846,0.00005417,-0.00 000347,0.00016473,0.00006429,-0.00002403,0.00002445,-0.00007585,0.0000 1512,0.00000739,-0.00000606,-0.08188898,-0.27265306,0.08288561,-0.0083 3340,-0.01694710,0.00750659,0.08795768,0.28681741,-0.00437480,-0.01347 597,0.00369461,-0.00349226,0.00022020,-0.00225407,-0.00019859,-0.00105 370,0.00107237,0.00007427,0.00028018,-0.00015129,-0.00023930,0.0000387 5,0.00012456,0.00083465,-0.00001828,0.00003772,0.00003137,0.00005887,0 .00029222,0.00003916,-0.00017846,-0.00015063,-0.00003622,0.00018652,-0 .00003878,0.03025476,0.08372430,-0.07827441,-0.00390338,-0.00941328,0. 00298693,-0.02947548,-0.08807655,0.07843916,-0.01332577,-0.00238735,-0 .03241193,0.00261049,0.00196951,0.00011482,0.00012083,0.00053045,0.000 00218,-0.00010341,-0.00017846,0.00018066,-0.00005409,-0.00062616,0.000 89252,0.00324862,-0.00084375,-0.00030302,-0.00020825,0.00016476,0.0001 4584,0.00030697,-0.00042790,0.00008578,-0.00034561,0.00045378,0.000951 06,-0.04561905,0.00065240,0.03035260,0.00055735,-0.00267290,0.01943686 ,-0.00004340,0.00196515,0.01048583,0.05285532,-0.00235471,-0.00050468, -0.00579588,0.00087007,0.00019487,-0.00119493,0.00007475,0.00002903,0. 00024242,-0.00011268,-0.00016358,-0.00006075,-0.00035330,0.00011714,0. 00034113,0.00025577,-0.00043821,0.00116016,0.00009815,-0.00006278,0.00 012255,0.00002758,-0.00015753,-0.00022592,0.00017188,0.00041913,-0.000 01765,0.00065214,-0.04902003,0.00516354,0.00035592,0.00193698,-0.02237 292,-0.00108607,0.00256732,0.02770740,0.00140049,0.04508234,-0.0032195 2,-0.00058595,-0.00899324,0.00085772,0.00030843,0.00127382,0.00007314, 0.00017534,0.00012415,-0.00005179,-0.00007778,-0.00003951,-0.00049913, -0.00082507,0.00014076,0.00092671,0.00000771,0.00127780,-0.00007372,0. 00005372,-0.00003798,0.00013001,-0.00013964,0.00012500,-0.00076119,0.0 0060961,0.00014174,0.03153021,0.00537421,-0.32926448,0.00023757,0.0016 0229,-0.00573229,0.00078318,-0.00143372,-0.00577840,-0.02993319,-0.005 06915,0.34676263\\0.00007423,-0.00019101,0.00000646,0.00000462,0.00018 138,0.00008661,0.00000072,-0.00003208,-0.00005050,-0.00000117,-0.00002 521,-0.00004884,0.00002303,0.00004576,-0.00005610,0.00012224,-0.000099 82,0.00006656,-0.00006258,0.00003481,-0.00001302,-0.00003714,0.0000604 3,-0.00001039,-0.00005860,0.00003281,0.00004629,-0.00012745,-0.0000404 8,0.00009232,0.00004358,0.00002273,-0.00002679,0.00003970,0.00000463,- 0.00003136,-0.00002117,0.00000604,-0.00006124\\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 8 minutes 53.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 17:37:17 2014.