Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63972/Gau-16580.inp -scrdir=/home/scan-user-1/run/63972/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16581. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729203.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- S(CH3)3_freq_HCP ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 5.00146 1.3132 1.42402 H 4.65121 2.34701 1.43516 H 4.65519 0.80271 2.32459 H 6.0887 1.26752 1.33993 C 4.99864 1.31501 -1.4239 H 4.6508 0.80551 -2.32442 H 4.64817 2.34876 -1.43319 H 6.08605 1.26943 -1.34189 C 5.00349 -1.15212 -0.00151 H 4.65796 -1.67839 0.89023 H 4.6542 -1.67821 -0.89189 H 6.09054 -1.055 -0.00379 S 4.21446 0.49088 0.00031 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 5.001458 1.313201 1.424017 2 1 0 4.651207 2.347009 1.435162 3 1 0 4.655191 0.802714 2.324586 4 1 0 6.088703 1.267519 1.339930 5 6 0 4.998640 1.315009 -1.423899 6 1 0 4.650800 0.805508 -2.324421 7 1 0 4.648167 2.348760 -1.433188 8 1 0 6.086051 1.269433 -1.341890 9 6 0 5.003491 -1.152118 -0.001511 10 1 0 4.657963 -1.678389 0.890232 11 1 0 4.654203 -1.678208 -0.891893 12 1 0 6.090543 -1.055005 -0.003785 13 16 0 4.214455 0.490875 0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091569 1.782116 0.000000 4 H 1.091448 1.800212 1.800152 0.000000 5 C 2.847918 3.059406 3.798887 2.971404 0.000000 6 H 3.798882 4.063335 4.649010 3.963393 1.091569 7 H 3.059545 2.868352 4.063394 3.306722 1.091585 8 H 2.971279 3.306352 3.963361 2.681822 1.091451 9 C 2.847794 3.798950 3.058334 2.971833 2.847793 10 H 3.058190 4.062121 2.865877 3.305695 3.798907 11 H 3.799020 4.649469 4.062107 3.964358 3.059578 12 H 2.972057 3.964335 3.306458 2.683224 2.970849 13 S 1.822783 2.386376 2.386159 2.431166 1.822776 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800150 1.800220 0.000000 9 C 3.058202 3.798961 2.971946 0.000000 10 H 4.062486 4.649334 3.963768 1.091584 0.000000 11 H 2.867227 4.063189 3.307760 1.091583 1.782129 12 H 3.304500 3.963491 2.682081 1.091384 1.800044 13 S 2.386160 2.386369 2.431157 1.822637 2.386288 11 12 13 11 H 0.000000 12 H 1.800053 0.000000 13 S 2.386278 2.430940 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9069876 5.9064911 3.6663118 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9350648365 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. Symmetry not used in FoFCou. 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683278465 A.U. after 11 cycles Convg = 0.4400D-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 2.75D+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 6.43D-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. 7 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= 2.90D-14 3.73D-08. Inverted reduced A of dimension 205 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. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41828 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66853 -0.66214 -0.66212 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17625 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05805 -0.05754 -0.02779 -0.02772 -0.00500 Alpha virt. eigenvalues -- -0.00487 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25276 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48791 0.48800 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59301 0.59314 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65518 0.66936 0.71067 0.71071 0.71728 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80389 1.09266 Alpha virt. eigenvalues -- 1.10795 1.10805 1.21620 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39907 1.74933 1.81885 Alpha virt. eigenvalues -- 1.81888 1.82557 1.82573 1.84394 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15002 2.15225 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42214 2.42226 2.59519 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99011 3.18689 3.20240 Alpha virt. eigenvalues -- 3.20242 3.21843 3.22610 3.22616 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162882 0.381896 0.381880 0.376159 -0.030104 0.002099 2 H 0.381896 0.462045 -0.014799 -0.018444 -0.000567 0.000001 3 H 0.381880 -0.014799 0.462114 -0.018446 0.002099 -0.000053 4 H 0.376159 -0.018444 -0.018446 0.492254 -0.004105 0.000005 5 C -0.030104 -0.000567 0.002099 -0.004105 5.162882 0.381881 6 H 0.002099 0.000001 -0.000053 0.000005 0.381881 0.462115 7 H -0.000568 0.001489 0.000000 -0.000282 0.381895 -0.014800 8 H -0.004106 -0.000283 0.000005 0.004031 0.376159 -0.018446 9 C -0.030102 0.002098 -0.000577 -0.004095 -0.030098 -0.000574 10 H -0.000579 0.000001 0.001498 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000571 0.001493 12 H -0.004096 0.000005 -0.000282 0.004020 -0.004107 -0.000283 13 S 0.250605 -0.030579 -0.030588 -0.032225 0.250605 -0.030590 7 8 9 10 11 12 1 C -0.000568 -0.004106 -0.030102 -0.000579 0.002098 -0.004096 2 H 0.001489 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000577 0.001498 0.000001 -0.000282 4 H -0.000282 0.004031 -0.004095 -0.000283 0.000005 0.004020 5 C 0.381895 0.376159 -0.030098 0.002098 -0.000571 -0.004107 6 H -0.014800 -0.018446 -0.000574 0.000001 0.001493 -0.000283 7 H 0.462041 -0.018444 0.002098 -0.000052 0.000000 0.000005 8 H -0.018444 0.492251 -0.004099 0.000005 -0.000282 0.004029 9 C 0.002098 -0.004099 5.162921 0.381884 0.381892 0.376171 10 H -0.000052 0.000005 0.381884 0.462079 -0.014793 -0.018449 11 H 0.000000 -0.000282 0.381892 -0.014793 0.462045 -0.018454 12 H 0.000005 0.004029 0.376171 -0.018449 -0.018454 0.492283 13 S -0.030580 -0.032222 0.250604 -0.030572 -0.030581 -0.032240 13 1 C 0.250605 2 H -0.030579 3 H -0.030588 4 H -0.032225 5 C 0.250605 6 H -0.030590 7 H -0.030580 8 H -0.032222 9 C 0.250604 10 H -0.030572 11 H -0.030581 12 H -0.032240 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488065 2 H 0.217192 3 H 0.217148 4 H 0.201405 5 C -0.488066 6 H 0.217151 7 H 0.217197 8 H 0.201402 9 C -0.488125 10 H 0.217163 11 H 0.217199 12 H 0.201398 13 S 0.557001 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147681 5 C 0.147683 9 C 0.147635 13 S 0.557001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.005499 2 H 0.082608 3 H 0.082533 4 H 0.044458 5 C -0.005487 6 H 0.082546 7 H 0.082610 8 H 0.044449 9 C -0.005614 10 H 0.082584 11 H 0.082603 12 H 0.044439 13 S 0.387770 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204100 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.204117 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.204013 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.387770 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3807.1315 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 23.7117 Y= 2.3627 Z= -0.0019 Tot= 23.8291 Quadrupole moment (field-independent basis, Debye-Ang): XX= 86.2249 YY= -21.7273 ZZ= -22.8898 XY= 11.6524 XZ= -0.0015 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.3556 YY= -35.5966 ZZ= -36.7591 XY= 11.6524 XZ= -0.0015 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.2643 YYY= -36.2020 ZZZ= 0.0253 XYY= -103.4547 XXY= 42.3284 XXZ= 0.0253 XZZ= -109.1877 YZZ= -8.2465 YYZ= -0.0017 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1269.6643 YYYY= -233.0559 ZZZZ= -194.2324 XXXY= 71.1117 XXXZ= 0.1790 YYYX= -175.0188 YYYZ= 0.0045 ZZZX= 0.0833 ZZZY= -0.0038 XXYY= -550.4877 XXZZ= -571.3490 YYZZ= -67.2942 XXYZ= 0.0343 YYXZ= -0.0174 ZZXY= -36.8422 N-N= 1.859350648365D+02 E-N=-1.583494183536D+03 KE= 5.151290958464D+02 Exact polarizability: 39.246 -0.017 52.243 0.013 0.000 52.245 Approx polarizability: 57.985 -0.017 72.306 0.014 0.000 72.307 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 --- -13.3190 -11.3800 -0.0025 0.0013 0.0015 22.9482 Low frequencies --- 158.6053 194.1634 198.4824 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 -- 158.5090 194.1602 198.4649 Red. masses -- 1.0179 1.0392 1.0395 Frc consts -- 0.0151 0.0231 0.0241 IR Inten -- 0.0001 0.0572 0.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.03 -0.01 0.01 2 1 0.27 0.08 -0.18 -0.27 -0.11 0.25 -0.22 -0.07 0.14 3 1 -0.27 0.20 0.03 0.34 -0.27 -0.03 0.13 -0.16 -0.02 4 1 0.00 -0.30 0.18 0.02 0.31 -0.21 -0.03 0.20 -0.08 5 6 0.00 0.01 0.01 0.02 -0.01 0.00 0.03 0.00 0.01 6 1 0.27 -0.20 0.02 0.34 -0.28 0.03 -0.12 0.15 -0.02 7 1 -0.27 -0.08 -0.18 -0.28 -0.11 -0.26 0.21 0.07 0.13 8 1 0.00 0.31 0.18 0.02 0.32 0.22 0.03 -0.19 -0.07 9 6 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 10 1 0.25 0.11 0.14 -0.06 0.00 -0.01 0.36 0.19 0.27 11 1 -0.25 -0.11 0.14 -0.04 0.01 -0.01 -0.37 -0.19 0.27 12 1 0.00 0.00 -0.33 -0.03 -0.03 0.01 0.00 0.00 -0.45 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 254.9585 255.4797 287.2366 Red. masses -- 2.5358 2.5268 2.8042 Frc consts -- 0.0971 0.0972 0.1363 IR Inten -- 0.0829 0.0888 0.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.17 -0.05 0.17 0.02 -0.10 0.08 0.10 2 1 0.02 -0.11 0.35 -0.17 0.13 -0.13 -0.27 0.02 0.02 3 1 -0.18 -0.30 0.02 -0.01 0.26 0.09 -0.21 0.04 0.03 4 1 -0.04 -0.19 0.28 -0.05 0.28 0.04 -0.08 0.24 0.32 5 6 -0.03 -0.15 -0.16 0.06 -0.15 0.05 -0.10 0.08 -0.10 6 1 -0.17 -0.34 -0.01 0.04 -0.21 0.09 -0.21 0.04 -0.03 7 1 0.04 -0.13 -0.37 0.17 -0.11 -0.07 -0.26 0.02 -0.02 8 1 -0.03 -0.23 -0.28 0.05 -0.25 0.08 -0.08 0.24 -0.32 9 6 0.05 0.12 -0.02 0.00 -0.01 -0.24 -0.11 -0.14 0.00 10 1 0.10 0.08 -0.02 0.12 -0.23 -0.32 -0.26 -0.05 0.00 11 1 0.08 0.11 -0.02 -0.14 0.22 -0.32 -0.26 -0.05 0.00 12 1 0.05 0.18 -0.03 0.00 -0.01 -0.38 -0.09 -0.42 0.00 13 16 0.01 0.09 0.01 0.00 -0.01 0.09 0.17 -0.01 0.00 7 8 9 A A A Frequencies -- 623.6505 704.2146 704.4855 Red. masses -- 4.9170 6.0822 6.0917 Frc consts -- 1.1268 1.7771 1.7813 IR Inten -- 2.3511 1.1633 1.1499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 -0.25 0.10 0.08 0.20 0.15 0.18 0.28 2 1 -0.16 -0.16 -0.23 0.02 0.05 -0.04 0.18 0.19 0.31 3 1 -0.16 -0.12 -0.26 0.15 0.18 0.28 0.09 0.03 0.16 4 1 -0.09 -0.05 -0.08 0.09 0.11 0.09 0.14 0.08 0.20 5 6 -0.11 -0.14 0.25 0.08 0.06 -0.18 -0.16 -0.19 0.30 6 1 -0.16 -0.12 0.26 0.14 0.18 -0.27 -0.10 -0.04 0.18 7 1 -0.16 -0.16 0.23 0.00 0.04 0.06 -0.18 -0.19 0.31 8 1 -0.09 -0.05 0.08 0.08 0.11 -0.08 -0.15 -0.09 0.21 9 6 -0.11 0.29 0.00 -0.18 0.40 0.00 0.01 -0.02 -0.04 10 1 -0.16 0.28 -0.02 -0.16 0.31 -0.04 -0.08 0.19 0.05 11 1 -0.16 0.28 0.02 -0.15 0.30 0.04 0.09 -0.21 0.05 12 1 -0.09 0.09 0.00 -0.17 0.26 0.00 0.01 -0.01 0.06 13 16 0.16 0.00 0.00 0.00 -0.25 -0.01 0.00 0.01 -0.25 10 11 12 A A A Frequencies -- 917.2110 956.6099 957.2096 Red. masses -- 1.1571 1.1708 1.1709 Frc consts -- 0.5736 0.6312 0.6321 IR Inten -- 0.0000 1.0614 1.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 -0.04 0.03 0.00 0.07 0.00 -0.03 2 1 0.12 0.09 0.35 0.20 0.11 0.21 -0.21 -0.10 -0.03 3 1 -0.12 -0.26 -0.26 0.08 -0.09 -0.02 -0.28 -0.09 -0.22 4 1 0.00 -0.15 0.09 -0.07 -0.21 -0.20 0.12 0.21 0.45 5 6 0.00 -0.06 -0.03 -0.04 0.03 0.00 -0.07 0.00 -0.03 6 1 0.12 0.26 -0.26 0.08 -0.09 0.02 0.28 0.10 -0.22 7 1 -0.12 -0.09 0.35 0.20 0.11 -0.21 0.21 0.09 -0.02 8 1 0.00 0.15 0.09 -0.07 -0.21 0.21 -0.12 -0.21 0.45 9 6 0.00 0.00 0.07 0.08 0.03 0.00 0.00 0.00 -0.03 10 1 0.12 -0.35 -0.10 -0.28 0.18 -0.06 -0.07 0.17 0.04 11 1 -0.12 0.35 -0.10 -0.28 0.17 0.06 0.07 -0.18 0.04 12 1 0.00 0.00 -0.17 0.14 -0.57 0.00 0.00 0.00 0.10 13 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 1070.7420 1071.0551 1076.2611 Red. masses -- 1.3311 1.3312 1.3687 Frc consts -- 0.8991 0.8998 0.9341 IR Inten -- 11.2726 11.2866 11.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.06 0.04 -0.06 0.02 0.08 -0.02 -0.02 2 1 0.06 0.09 0.36 -0.16 -0.12 -0.28 -0.22 -0.12 -0.11 3 1 -0.18 -0.29 -0.35 -0.01 0.16 0.12 -0.21 0.00 -0.12 4 1 0.04 -0.11 0.23 0.06 0.21 0.11 0.12 0.22 0.35 5 6 0.03 0.09 0.06 -0.04 0.05 0.02 0.08 -0.02 0.02 6 1 -0.18 -0.29 0.35 0.02 -0.15 0.11 -0.21 0.00 0.12 7 1 0.06 0.09 -0.37 0.16 0.12 -0.27 -0.22 -0.12 0.11 8 1 0.04 -0.12 -0.23 -0.06 -0.20 0.12 0.12 0.22 -0.35 9 6 -0.04 -0.01 0.00 0.00 0.00 0.12 0.08 0.03 0.00 10 1 0.09 -0.07 0.02 0.14 -0.47 -0.11 -0.22 0.13 -0.06 11 1 0.09 -0.05 -0.02 -0.14 0.47 -0.11 -0.22 0.13 0.06 12 1 -0.06 0.21 0.00 0.00 0.00 -0.24 0.12 -0.43 0.00 13 16 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 16 17 18 A A A Frequencies -- 1369.7265 1370.8120 1407.9153 Red. masses -- 1.1466 1.1463 1.1499 Frc consts -- 1.2675 1.2692 1.3430 IR Inten -- 0.4936 0.4960 1.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.03 -0.03 -0.06 -0.03 -0.03 -0.05 2 1 -0.13 -0.03 -0.20 0.20 0.05 0.36 0.17 0.04 0.29 3 1 -0.11 -0.16 -0.13 0.22 0.28 0.22 0.17 0.23 0.18 4 1 -0.01 -0.13 -0.18 0.02 0.18 0.34 0.01 0.15 0.27 5 6 0.02 0.02 -0.03 0.03 0.03 -0.06 -0.03 -0.03 0.05 6 1 -0.11 -0.16 0.13 -0.21 -0.28 0.22 0.17 0.23 -0.18 7 1 -0.13 -0.03 0.20 -0.20 -0.05 0.35 0.17 0.04 -0.29 8 1 -0.01 -0.13 0.18 -0.02 -0.18 0.34 0.01 0.15 -0.27 9 6 -0.04 0.08 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 10 1 0.24 -0.38 -0.16 0.01 0.00 0.00 0.17 -0.27 -0.11 11 1 0.24 -0.38 0.15 -0.01 0.00 0.00 0.17 -0.27 0.11 12 1 0.02 -0.45 0.00 0.00 0.00 0.02 0.01 -0.31 0.00 13 16 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.3396 1463.6278 1463.7331 Red. masses -- 1.0516 1.0483 1.0482 Frc consts -- 1.3050 1.3232 1.3231 IR Inten -- 0.0120 10.2062 9.9225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.00 -0.01 0.04 -0.01 -0.01 2 1 0.26 0.06 0.04 -0.18 -0.07 0.17 -0.28 -0.11 0.35 3 1 -0.27 0.01 -0.07 -0.11 0.18 0.05 -0.31 0.36 0.07 4 1 0.00 0.36 -0.21 0.00 -0.12 -0.09 0.00 -0.12 -0.25 5 6 0.00 0.03 0.02 0.03 0.00 0.01 -0.04 0.01 -0.01 6 1 0.27 -0.01 -0.07 -0.15 0.23 -0.06 0.29 -0.34 0.06 7 1 -0.26 -0.06 0.04 -0.22 -0.08 -0.21 0.26 0.10 0.33 8 1 0.00 -0.36 -0.21 0.00 -0.13 0.12 0.00 0.11 -0.24 9 6 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.01 10 1 0.27 -0.06 0.04 0.33 0.27 0.31 -0.03 0.03 0.01 11 1 -0.27 0.06 0.04 0.32 0.27 -0.31 0.07 0.00 -0.03 12 1 0.00 0.00 0.42 0.00 -0.31 0.00 0.00 -0.02 -0.08 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 -- 1472.4244 1472.5013 1484.2865 Red. masses -- 1.0449 1.0449 1.0434 Frc consts -- 1.3347 1.3349 1.3544 IR Inten -- 24.8296 25.0568 42.1945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.01 0.03 -0.02 -0.03 0.00 0.01 2 1 -0.23 -0.05 -0.08 -0.30 -0.08 -0.03 0.24 0.09 -0.27 3 1 0.31 -0.03 0.08 0.23 0.03 0.08 0.21 -0.28 -0.07 4 1 0.00 -0.34 0.24 0.00 -0.37 0.18 0.00 0.14 0.19 5 6 0.00 0.04 0.02 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 6 1 0.39 -0.02 -0.11 -0.06 -0.04 0.03 0.21 -0.28 0.07 7 1 -0.34 -0.09 0.08 0.16 0.05 0.02 0.24 0.09 0.27 8 1 0.00 -0.48 -0.30 -0.01 0.16 0.04 0.00 0.14 -0.19 9 6 0.01 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.01 0.00 10 1 -0.13 0.02 -0.03 0.36 -0.10 0.05 0.23 0.20 0.22 11 1 0.06 -0.03 0.00 -0.37 0.10 0.06 0.23 0.20 -0.22 12 1 0.00 0.03 -0.14 0.00 0.01 0.56 0.00 -0.24 0.00 13 16 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3074.1100 3075.2934 3075.5155 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7271 5.7311 5.7319 IR Inten -- 0.5169 2.9751 3.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 2 1 0.09 -0.25 0.00 -0.09 0.25 0.00 -0.14 0.39 0.00 3 1 0.09 0.13 -0.21 -0.09 -0.13 0.23 -0.13 -0.20 0.33 4 1 -0.29 0.01 0.03 0.29 -0.02 -0.03 0.44 -0.02 -0.04 5 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 6 1 0.09 0.13 0.22 -0.10 -0.15 -0.25 0.12 0.18 0.31 7 1 0.09 -0.26 0.00 -0.10 0.29 0.00 0.13 -0.36 0.00 8 1 -0.30 0.01 -0.03 0.33 -0.02 0.03 -0.41 0.02 -0.04 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 10 1 0.13 0.19 -0.33 0.12 0.18 -0.31 0.01 0.01 -0.02 11 1 0.13 0.19 0.33 0.13 0.18 0.31 0.00 0.00 0.01 12 1 -0.45 -0.05 0.00 -0.41 -0.05 0.00 -0.02 0.00 0.00 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 -- 3183.9779 3185.0431 3185.0547 Red. masses -- 1.1062 1.1083 1.1084 Frc consts -- 6.6070 6.6243 6.6247 IR Inten -- 0.0013 8.5047 8.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.04 0.02 2 1 0.14 -0.40 -0.01 -0.15 0.43 0.01 -0.12 0.35 0.00 3 1 -0.13 -0.19 0.33 0.14 0.19 -0.34 0.12 0.16 -0.29 4 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 5 6 0.00 -0.05 -0.03 0.00 -0.06 -0.03 0.00 0.02 0.01 6 1 0.13 0.19 0.33 0.17 0.24 0.42 -0.06 -0.08 -0.14 7 1 -0.14 0.40 0.00 -0.19 0.53 -0.01 0.06 -0.17 0.00 8 1 -0.02 -0.01 -0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 9 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.08 10 1 0.13 0.19 -0.32 -0.04 -0.06 0.10 0.19 0.28 -0.47 11 1 -0.13 -0.19 -0.32 0.03 0.05 0.08 -0.19 -0.28 -0.47 12 1 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 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 -- 3187.1093 3188.1091 3188.3990 Red. masses -- 1.1105 1.1105 1.1103 Frc consts -- 6.6459 6.6501 6.6504 IR Inten -- 3.1425 1.6855 2.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.07 0.01 0.03 2 1 0.05 -0.17 0.00 -0.05 0.18 0.00 0.09 -0.28 0.00 3 1 0.07 0.12 -0.20 -0.06 -0.10 0.17 0.10 0.17 -0.28 4 1 0.37 -0.02 -0.03 -0.36 0.02 0.03 0.59 -0.03 -0.05 5 6 -0.04 0.01 -0.02 0.05 -0.01 0.02 0.06 -0.01 0.02 6 1 0.08 0.12 0.21 -0.08 -0.12 -0.21 -0.09 -0.15 -0.25 7 1 0.05 -0.17 0.00 -0.07 0.22 0.00 -0.08 0.25 0.00 8 1 0.39 -0.02 0.03 -0.44 0.02 -0.04 -0.52 0.03 -0.05 9 6 -0.06 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 10 1 0.09 0.14 -0.26 0.09 0.14 -0.25 0.00 0.00 0.01 11 1 0.09 0.15 0.26 0.09 0.14 0.25 -0.01 -0.01 -0.02 12 1 0.56 0.05 0.00 0.54 0.06 0.00 -0.03 0.00 0.00 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 -- 305.52649 305.55218 492.24978 X 0.00101 -0.00138 1.00000 Y -0.01227 0.99992 0.00139 Z 0.99992 0.01227 -0.00099 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28349 0.28347 0.17596 Rotational constants (GHZ): 5.90699 5.90649 3.66631 Zero-point vibrational energy 303428.2 (Joules/Mol) 72.52107 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.06 279.35 285.55 366.83 367.58 (Kelvin) 413.27 897.29 1013.21 1013.60 1319.66 1376.35 1377.21 1540.56 1541.01 1548.50 1970.73 1972.29 2025.67 2088.15 2105.83 2105.98 2118.49 2118.60 2135.55 4422.95 4424.66 4424.98 4581.03 4582.56 4582.58 4585.53 4586.97 4587.39 Zero-point correction= 0.115570 (Hartree/Particle) Thermal correction to Energy= 0.122207 Thermal correction to Enthalpy= 0.123151 Thermal correction to Gibbs Free Energy= 0.086200 Sum of electronic and zero-point Energies= -517.567709 Sum of electronic and thermal Energies= -517.561072 Sum of electronic and thermal Enthalpies= -517.560128 Sum of electronic and thermal Free Energies= -517.597078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.686 22.458 77.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.908 16.497 13.495 Vibration 1 0.621 1.893 2.568 Vibration 2 0.635 1.848 2.188 Vibration 3 0.637 1.842 2.147 Vibration 4 0.665 1.754 1.696 Vibration 5 0.666 1.754 1.692 Vibration 6 0.684 1.697 1.490 Q Log10(Q) Ln(Q) Total Bot 0.224237D-39 -39.649293 -91.295870 Total V=0 0.322818D+14 13.508957 31.105524 Vib (Bot) 0.109939D-51 -51.958850 -119.639673 Vib (Bot) 1 0.127600D+01 0.105851 0.243732 Vib (Bot) 2 0.102923D+01 0.012510 0.028806 Vib (Bot) 3 0.100528D+01 0.002285 0.005262 Vib (Bot) 4 0.763691D+00 -0.117082 -0.269592 Vib (Bot) 5 0.761941D+00 -0.118079 -0.271886 Vib (Bot) 6 0.666769D+00 -0.176025 -0.405312 Vib (V=0) 0.158271D+02 1.199400 2.761721 Vib (V=0) 1 0.187047D+01 0.271950 0.626189 Vib (V=0) 2 0.164425D+01 0.215967 0.497283 Vib (V=0) 3 0.162276D+01 0.210253 0.484125 Vib (V=0) 4 0.141281D+01 0.150084 0.345581 Vib (V=0) 5 0.141135D+01 0.149634 0.344545 Vib (V=0) 6 0.133342D+01 0.124965 0.287743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767373D+05 4.885006 11.248143 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023758 -0.000015436 -0.000016121 2 1 -0.000004853 0.000000274 0.000003177 3 1 0.000001566 -0.000001959 0.000000007 4 1 -0.000004488 0.000001726 -0.000008241 5 6 0.000021362 -0.000017662 0.000011980 6 1 0.000001542 -0.000002089 -0.000000117 7 1 -0.000004231 0.000000505 -0.000003333 8 1 -0.000004024 0.000001128 0.000008209 9 6 -0.000003794 0.000034447 -0.000000363 10 1 -0.000017149 -0.000001419 -0.000001660 11 1 -0.000012195 0.000000865 -0.000001180 12 1 -0.000014243 -0.000000559 0.000003260 13 16 0.000016749 0.000000179 0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034447 RMS 0.000010610 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 0.00156 0.00165 0.00640 0.00641 Eigenvalues --- 0.01008 0.04576 0.04905 0.04953 0.04956 Eigenvalues --- 0.06148 0.06155 0.10053 0.10098 0.10191 Eigenvalues --- 0.10200 0.10480 0.10480 0.14558 0.14576 Eigenvalues --- 0.17288 0.26044 0.29100 0.29123 0.53297 Eigenvalues --- 0.55140 0.55144 0.74702 0.76459 0.76460 Eigenvalues --- 0.86402 0.88810 0.88811 Angle between quadratic step and forces= 72.65 degrees. Linear search not attempted -- first point. TrRot= -0.000091 0.000905 0.000228 -0.000043 0.000021 -0.000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 9.45139 0.00002 0.00000 0.00075 0.00093 9.45232 Y1 2.48159 -0.00002 0.00000 0.00002 0.00012 2.48171 Z1 2.69100 -0.00002 0.00000 -0.00024 -0.00022 2.69079 X2 8.78951 0.00000 0.00000 -0.00280 -0.00246 8.78705 Y2 4.43520 0.00000 0.00000 -0.00121 -0.00106 4.43415 Z2 2.71206 0.00000 0.00000 0.00293 0.00297 2.71503 X3 8.79704 0.00000 0.00000 0.00489 0.00502 8.80206 Y3 1.51691 0.00000 0.00000 -0.00304 -0.00289 1.51402 Z3 4.39283 0.00000 0.00000 -0.00038 -0.00034 4.39249 X4 11.50598 0.00000 0.00000 0.00066 0.00083 11.50681 Y4 2.39526 0.00000 0.00000 0.00387 0.00378 2.39905 Z4 2.53210 -0.00001 0.00000 -0.00332 -0.00333 2.52877 X5 9.44606 0.00002 0.00000 0.00034 0.00041 9.44647 Y5 2.48501 -0.00002 0.00000 -0.00026 -0.00016 2.48484 Z5 -2.69078 0.00001 0.00000 0.00010 0.00013 -2.69065 X6 8.78874 0.00000 0.00000 0.00330 0.00324 8.79198 Y6 1.52219 0.00000 0.00000 -0.00277 -0.00262 1.51957 Z6 -4.39252 0.00000 0.00000 0.00037 0.00041 -4.39211 X7 8.78376 0.00000 0.00000 -0.00232 -0.00209 8.78167 Y7 4.43851 0.00000 0.00000 -0.00117 -0.00102 4.43749 Z7 -2.70833 0.00000 0.00000 -0.00250 -0.00245 -2.71079 X8 11.50097 0.00000 0.00000 0.00028 0.00034 11.50131 Y8 2.39888 0.00000 0.00000 0.00263 0.00255 2.40143 Z8 -2.53580 0.00001 0.00000 0.00227 0.00226 -2.53355 X9 9.45523 0.00000 0.00000 -0.00102 -0.00130 9.45393 Y9 -2.17719 0.00003 0.00000 0.00019 0.00028 -2.17690 Z9 -0.00286 0.00000 0.00000 0.00012 0.00015 -0.00271 X10 8.80227 -0.00002 0.00000 -0.00326 -0.00359 8.79868 Y10 -3.17170 0.00000 0.00000 -0.00054 -0.00039 -3.17209 Z10 1.68229 0.00000 0.00000 -0.00117 -0.00112 1.68117 X11 8.79517 -0.00001 0.00000 0.00038 -0.00001 8.79515 Y11 -3.17135 0.00000 0.00000 0.00125 0.00139 -3.16996 Z11 -1.68543 0.00000 0.00000 -0.00107 -0.00103 -1.68646 X12 11.50946 -0.00001 0.00000 -0.00098 -0.00124 11.50822 Y12 -1.99367 0.00000 0.00000 -0.00052 -0.00061 -1.99428 Z12 -0.00715 0.00000 0.00000 0.00241 0.00239 -0.00476 X13 7.96417 0.00002 0.00000 -0.00008 -0.00010 7.96407 Y13 0.92762 0.00000 0.00000 0.00040 0.00062 0.92824 Z13 0.00058 0.00000 0.00000 0.00013 0.00019 0.00077 Item Value Threshold Converged? 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 4 minutes 43.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:17:17 2012.