Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63810/Gau-559.inp -scrdir=/home/scan-user-1/run/63810/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 560. 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 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2707449.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]+ Frequency Analysis ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.95461 0.5217 -1.3518 H -1.71626 0.36141 -0.58684 H -0.78941 -0.38396 -1.93832 H -1.23303 1.34028 -2.0181 C 0.19174 2.38017 0.4758 H -0.09877 3.20083 -0.18273 H 1.08592 2.66252 1.03459 H 0.02459 -0.47919 1.26787 C 0.89573 -0.3755 0.61881 H -0.62309 2.10983 1.14935 H 1.78861 -0.12767 1.19577 H 1.07308 -1.29022 0.05027 S 0.63886 0.96802 -0.5855 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 -0.954606 0.521699 -1.351797 2 1 0 -1.716255 0.361408 -0.586837 3 1 0 -0.789405 -0.383963 -1.938321 4 1 0 -1.233027 1.340276 -2.018101 5 6 0 0.191743 2.380166 0.475803 6 1 0 -0.098767 3.200827 -0.182732 7 1 0 1.085924 2.662524 1.034595 8 1 0 0.024593 -0.479189 1.267870 9 6 0 0.895725 -0.375503 0.618805 10 1 0 -0.623090 2.109827 1.149351 11 1 0 1.788607 -0.127671 1.195773 12 1 0 1.073084 -1.290222 0.050268 13 16 0 0.638859 0.968023 -0.585504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091314 0.000000 3 H 1.091570 1.800316 0.000000 4 H 1.091580 1.800058 1.782180 0.000000 5 C 2.847479 2.974062 3.798823 3.054652 0.000000 6 H 3.045800 3.292699 4.050900 2.848995 1.091581 7 H 3.800232 3.971950 4.651470 4.055222 1.091574 8 H 2.970398 2.679010 3.309278 3.961018 2.971737 9 C 2.848152 2.969689 3.062455 3.798520 2.847763 10 H 2.981240 2.695613 3.972451 3.316170 1.091193 11 H 3.799607 3.962443 4.066248 4.649100 3.059016 12 H 3.059472 3.303664 2.871351 4.063966 3.798630 13 S 1.823607 2.431984 2.387031 2.386391 1.822206 6 7 8 9 10 6 H 0.000000 7 H 1.781894 0.000000 8 H 3.957522 3.324335 0.000000 9 C 3.797580 3.072241 1.091287 0.000000 10 H 1.799900 1.799825 2.671431 2.960598 0.000000 11 H 4.067107 2.881828 1.800141 1.091582 3.290112 12 H 4.647262 4.073483 1.799906 1.091513 3.955417 13 S 2.385735 2.386613 2.430379 1.822472 2.430217 11 12 13 11 H 0.000000 12 H 1.782044 0.000000 13 S 2.386507 2.385881 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): 5.9080007 5.9054770 3.6664062 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 185.9366148809 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) = -517.683276716 A.U. after 11 cycles Convg = 0.7143D-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= 3.62D+01 2.66D+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= 2.12D+00 5.68D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 4.17D-02 3.98D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 6.87D-05 1.54D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 6.27D-08 5.20D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 3.45D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 1.71D-14 2.54D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41830 -10.41827 -10.41822 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06904 -0.92100 Alpha occ. eigenvalues -- -0.92084 -0.81210 -0.66857 -0.66219 -0.66206 Alpha occ. eigenvalues -- -0.62232 -0.62214 -0.60268 -0.58072 -0.58053 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17639 -0.17618 -0.13433 -0.09932 -0.05853 Alpha virt. eigenvalues -- -0.05788 -0.05723 -0.02816 -0.02734 -0.00590 Alpha virt. eigenvalues -- -0.00384 0.01357 0.16086 0.17598 0.17627 Alpha virt. eigenvalues -- 0.23354 0.23382 0.25277 0.37265 0.39625 Alpha virt. eigenvalues -- 0.39654 0.45545 0.48736 0.48859 0.56389 Alpha virt. eigenvalues -- 0.58577 0.59205 0.59429 0.65033 0.65051 Alpha virt. eigenvalues -- 0.65528 0.66935 0.71023 0.71122 0.71699 Alpha virt. eigenvalues -- 0.71766 0.71841 0.80379 0.80401 1.09256 Alpha virt. eigenvalues -- 1.10758 1.10839 1.21621 1.24073 1.24114 Alpha virt. eigenvalues -- 1.31717 1.31731 1.39910 1.74930 1.81858 Alpha virt. eigenvalues -- 1.81916 1.82568 1.82583 1.84377 1.84426 Alpha virt. eigenvalues -- 1.87307 1.87331 1.89732 1.91286 1.91332 Alpha virt. eigenvalues -- 2.14997 2.14999 2.15212 2.15369 2.16375 Alpha virt. eigenvalues -- 2.16411 2.38466 2.42205 2.42247 2.59524 Alpha virt. eigenvalues -- 2.59546 2.62143 2.63309 2.63884 2.63901 Alpha virt. eigenvalues -- 2.93745 2.99024 2.99029 3.18711 3.20231 Alpha virt. eigenvalues -- 3.20276 3.21845 3.22622 3.22627 3.70234 Alpha virt. eigenvalues -- 4.20638 4.23988 4.23997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162645 0.376167 0.381920 0.381838 -0.030159 -0.000662 2 H 0.376167 0.492201 -0.018452 -0.018447 -0.004015 -0.000286 3 H 0.381920 -0.018452 0.461964 -0.014803 0.002096 0.000004 4 H 0.381838 -0.018447 -0.014803 0.462286 -0.000623 0.001560 5 C -0.030159 -0.004015 0.002096 -0.000623 5.163014 0.381823 6 H -0.000662 -0.000286 0.000004 0.001560 0.381823 0.462405 7 H 0.002098 0.000002 -0.000052 0.000002 0.381979 -0.014803 8 H -0.004130 0.004050 -0.000282 0.000006 -0.004150 0.000007 9 C -0.030098 -0.004113 -0.000535 0.002096 -0.030077 0.002099 10 H -0.004000 0.003923 0.000001 -0.000276 0.376204 -0.018387 11 H 0.002097 0.000006 -0.000001 -0.000052 -0.000543 0.000000 12 H -0.000569 -0.000283 0.001476 0.000001 0.002103 -0.000053 13 S 0.250651 -0.032209 -0.030577 -0.030558 0.250577 -0.030538 7 8 9 10 11 12 1 C 0.002098 -0.004130 -0.030098 -0.004000 0.002097 -0.000569 2 H 0.000002 0.004050 -0.004113 0.003923 0.000006 -0.000283 3 H -0.000052 -0.000282 -0.000535 0.000001 -0.000001 0.001476 4 H 0.000002 0.000006 0.002096 -0.000276 -0.000052 0.000001 5 C 0.381979 -0.004150 -0.030077 0.376204 -0.000543 0.002103 6 H -0.014803 0.000007 0.002099 -0.018387 0.000000 -0.000053 7 H 0.461673 -0.000277 -0.000502 -0.018504 0.001442 -0.000002 8 H -0.000277 0.492238 0.376186 0.004114 -0.018432 -0.018455 9 C -0.000502 0.376186 5.162841 -0.004205 0.381901 0.381905 10 H -0.018504 0.004114 -0.004205 0.492292 -0.000291 0.000009 11 H 0.001442 -0.018432 0.381901 -0.000291 0.461979 -0.014799 12 H -0.000002 -0.018455 0.381905 0.000009 -0.014799 0.462055 13 S -0.030607 -0.032226 0.250595 -0.032290 -0.030575 -0.030612 13 1 C 0.250651 2 H -0.032209 3 H -0.030577 4 H -0.030558 5 C 0.250577 6 H -0.030538 7 H -0.030607 8 H -0.032226 9 C 0.250595 10 H -0.032290 11 H -0.030575 12 H -0.030612 13 S 14.971554 Mulliken atomic charges: 1 1 C -0.487799 2 H 0.201457 3 H 0.217240 4 H 0.216973 5 C -0.488230 6 H 0.216830 7 H 0.217553 8 H 0.201351 9 C -0.488094 10 H 0.201410 11 H 0.217268 12 H 0.217224 13 S 0.556816 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147872 5 C 0.147563 9 C 0.147749 13 S 0.556816 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.004901 2 H 0.044543 3 H 0.082571 4 H 0.082249 5 C -0.006109 6 H 0.082407 7 H 0.082922 8 H 0.044334 9 C -0.005525 10 H 0.044473 11 H 0.082813 12 H 0.082651 13 S 0.387572 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204462 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.203694 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.204272 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.387572 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 550.7510 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4474 Y= 4.0949 Z= -0.6085 Tot= 4.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3708 YY= -19.6005 ZZ= -26.0289 XY= -0.5793 XZ= 3.7573 YZ= 0.2877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0374 YY= 4.7329 ZZ= -1.6955 XY= -0.5793 XZ= 3.7573 YZ= 0.2877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0033 YYY= -56.3343 ZZZ= 19.0675 XYY= -5.2325 XXY= -26.2984 XXZ= 10.4666 XZZ= -11.1576 YZZ= -24.4185 YYZ= 8.5325 XYZ= 3.4830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.9196 YYYY= -291.9429 ZZZZ= -166.5925 XXXY= -11.2539 XXXZ= -20.7268 YYYX= -8.1410 YYYZ= 16.7707 ZZZX= -20.1292 ZZZY= 11.3928 XXYY= -82.7496 XXZZ= -49.3355 YYZZ= -81.0973 XXYZ= 7.0348 YYXZ= -2.8525 ZZXY= -7.3278 N-N= 1.859366148809D+02 E-N=-1.583497544777D+03 KE= 5.151297273006D+02 Exact polarizability: 44.846 -1.566 51.904 6.250 1.324 46.976 Approx polarizability: 64.165 -1.720 71.928 6.893 1.453 66.491 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 --- -20.9736 0.0028 0.0031 0.0039 11.3494 31.2569 Low frequencies --- 157.0576 195.8968 202.6673 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 -- 156.9430 195.8956 202.6605 Red. masses -- 1.0185 1.0377 1.0409 Frc consts -- 0.0148 0.0235 0.0252 IR Inten -- 0.0017 0.0560 0.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 2 1 -0.11 0.41 -0.02 -0.09 0.36 -0.01 0.01 -0.04 0.06 3 1 -0.11 -0.21 0.33 -0.09 -0.23 0.33 -0.04 0.02 -0.01 4 1 0.21 -0.16 -0.31 0.18 -0.19 -0.30 -0.07 0.01 0.07 5 6 0.00 -0.01 0.01 -0.02 -0.01 0.02 0.03 0.00 0.00 6 1 -0.28 -0.10 0.03 0.30 0.11 0.03 0.36 0.12 0.00 7 1 0.08 0.18 -0.21 -0.12 -0.23 0.29 -0.05 -0.24 0.24 8 1 -0.11 -0.19 -0.18 0.13 0.12 0.14 -0.16 -0.28 -0.28 9 6 0.00 -0.01 -0.01 0.03 0.00 -0.02 0.01 0.01 0.00 10 1 0.20 -0.10 0.21 -0.25 0.07 -0.22 -0.19 0.11 -0.22 11 1 -0.15 0.11 0.17 0.16 -0.10 -0.18 -0.25 0.25 0.30 12 1 0.27 0.05 -0.03 -0.18 -0.03 -0.03 0.47 0.09 0.01 13 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 254.7076 256.8349 289.7376 Red. masses -- 2.5354 2.5298 2.8164 Frc consts -- 0.0969 0.0983 0.1393 IR Inten -- 0.0833 0.0857 0.0194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.23 0.03 0.04 -0.04 0.15 0.00 0.01 0.15 2 1 -0.06 0.34 0.04 0.12 -0.05 0.23 0.18 0.07 0.34 3 1 -0.31 0.26 -0.09 0.04 -0.07 0.19 -0.16 -0.04 0.18 4 1 0.12 0.38 0.14 -0.07 -0.10 0.13 -0.15 -0.03 0.17 5 6 -0.15 -0.04 -0.12 -0.08 0.13 -0.11 -0.08 -0.15 0.04 6 1 -0.16 -0.14 -0.24 -0.03 0.01 -0.29 -0.20 -0.09 0.17 7 1 -0.27 0.13 -0.02 -0.16 0.26 -0.05 -0.16 -0.09 0.14 8 1 0.17 -0.08 0.11 -0.13 -0.26 -0.24 -0.26 0.32 -0.09 9 6 0.13 -0.04 0.06 -0.07 -0.16 -0.14 -0.14 0.10 0.02 10 1 -0.22 -0.07 -0.21 -0.16 0.21 -0.18 -0.06 -0.41 -0.05 11 1 0.14 0.06 0.00 -0.09 -0.39 -0.02 -0.20 0.02 0.13 12 1 0.18 -0.04 0.08 -0.12 -0.04 -0.37 -0.22 -0.01 0.17 13 16 0.04 -0.08 0.02 0.06 0.04 0.06 0.12 0.03 -0.11 7 8 9 A A A Frequencies -- 623.8732 703.0420 705.1925 Red. masses -- 4.9166 6.1176 6.1082 Frc consts -- 1.1275 1.7815 1.7897 IR Inten -- 2.3518 1.1677 1.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.07 0.16 0.37 0.11 0.19 0.06 -0.02 0.03 2 1 0.12 0.03 0.01 0.27 0.07 0.09 0.02 0.07 0.01 3 1 0.29 0.11 0.11 0.31 0.12 0.14 -0.15 0.01 -0.08 4 1 0.31 0.06 0.12 0.29 0.03 0.13 0.21 0.10 0.12 5 6 0.05 -0.25 -0.17 -0.06 0.14 0.07 -0.08 0.31 0.24 6 1 0.11 -0.24 -0.18 -0.06 0.26 0.21 -0.10 0.20 0.11 7 1 0.08 -0.23 -0.22 0.04 -0.07 0.01 -0.09 0.30 0.25 8 1 0.02 0.08 -0.10 0.02 -0.10 0.16 0.01 0.19 -0.15 9 6 -0.07 0.23 -0.19 0.03 -0.22 0.16 -0.07 0.24 -0.24 10 1 0.06 -0.07 -0.09 0.00 0.06 0.11 -0.11 0.20 0.16 11 1 -0.03 0.22 -0.24 0.02 0.01 0.08 -0.06 0.30 -0.27 12 1 -0.01 0.25 -0.21 0.06 -0.28 0.26 0.02 0.14 -0.06 13 16 -0.12 -0.03 0.10 -0.16 -0.01 -0.20 0.04 -0.25 -0.01 10 11 12 A A A Frequencies -- 917.0487 958.2424 960.5965 Red. masses -- 1.1572 1.1709 1.1718 Frc consts -- 0.5734 0.6335 0.6371 IR Inten -- 0.0001 1.1446 1.1639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 0.01 -0.08 0.01 -0.03 0.01 2 1 0.05 -0.17 0.01 0.46 0.14 0.35 -0.04 0.09 -0.02 3 1 0.33 -0.01 0.20 -0.32 -0.14 0.04 -0.16 0.00 -0.10 4 1 -0.28 -0.18 -0.19 -0.33 -0.02 0.05 0.17 0.09 0.09 5 6 0.04 -0.02 0.05 -0.05 -0.01 0.00 -0.04 -0.04 0.05 6 1 0.00 -0.28 -0.27 0.12 0.05 0.01 0.20 -0.18 -0.24 7 1 -0.12 0.34 0.13 0.14 -0.20 -0.21 0.10 0.00 -0.20 8 1 0.07 0.12 0.11 0.12 -0.14 0.20 -0.15 0.42 -0.26 9 6 -0.03 -0.04 -0.04 -0.05 -0.02 0.00 0.06 -0.02 -0.05 10 1 -0.12 0.06 -0.11 0.03 0.24 0.20 -0.08 0.45 0.21 11 1 -0.05 0.34 -0.17 0.03 0.21 -0.21 -0.10 -0.04 0.22 12 1 0.13 -0.22 0.29 0.12 0.00 0.03 -0.10 -0.24 0.26 13 16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 1070.9041 1071.3949 1077.3360 Red. masses -- 1.3316 1.3301 1.3651 Frc consts -- 0.8997 0.8996 0.9335 IR Inten -- 11.2175 11.2413 11.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 -0.04 0.10 0.01 0.04 0.00 -0.07 2 1 0.25 -0.02 0.16 -0.02 -0.24 -0.04 0.30 0.09 0.22 3 1 0.01 -0.06 0.11 0.43 0.03 0.25 -0.21 -0.10 0.03 4 1 -0.28 -0.08 -0.08 -0.29 -0.20 -0.25 -0.22 0.00 0.04 5 6 0.03 -0.03 0.07 -0.08 0.02 -0.04 0.06 0.05 -0.05 6 1 0.04 -0.27 -0.24 0.06 0.26 0.20 -0.20 0.15 0.19 7 1 -0.06 0.26 0.05 0.14 -0.38 -0.21 -0.10 0.03 0.22 8 1 -0.10 -0.14 -0.17 -0.08 0.15 -0.16 -0.12 0.36 -0.24 9 6 0.05 0.07 0.07 0.05 0.01 -0.01 0.07 -0.02 -0.05 10 1 -0.12 0.16 -0.04 0.10 0.08 0.21 0.07 -0.40 -0.21 11 1 0.09 -0.43 0.23 -0.01 -0.12 0.14 -0.09 -0.04 0.21 12 1 -0.18 0.28 -0.34 -0.08 -0.03 0.02 -0.10 -0.21 0.21 13 16 -0.03 -0.02 -0.02 0.02 -0.04 0.01 -0.04 -0.01 0.04 16 17 18 A A A Frequencies -- 1370.7095 1372.3197 1408.9191 Red. masses -- 1.1454 1.1457 1.1497 Frc consts -- 1.2679 1.2712 1.3446 IR Inten -- 0.5213 0.5424 1.5987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.04 0.00 0.00 0.00 -0.05 -0.01 -0.03 2 1 0.30 0.09 0.34 -0.01 0.02 -0.01 0.19 0.06 0.22 3 1 0.47 -0.04 0.15 0.00 0.00 -0.01 0.30 -0.02 0.09 4 1 0.39 0.27 0.14 -0.02 -0.01 0.00 0.26 0.17 0.08 5 6 0.01 -0.03 -0.03 0.02 -0.06 -0.04 -0.01 0.05 0.04 6 1 -0.01 0.14 0.19 -0.04 0.23 0.34 0.02 -0.20 -0.28 7 1 -0.13 0.18 0.09 -0.21 0.32 0.15 0.18 -0.27 -0.13 8 1 0.10 -0.14 0.11 -0.18 0.30 -0.18 -0.16 0.24 -0.15 9 6 -0.01 0.03 -0.03 0.01 -0.06 0.05 0.01 -0.05 0.04 10 1 0.02 0.20 0.10 0.01 0.36 0.13 -0.02 -0.30 -0.12 11 1 -0.03 -0.19 0.10 0.03 0.37 -0.18 0.03 0.32 -0.15 12 1 0.05 -0.10 0.18 -0.07 0.19 -0.37 -0.07 0.16 -0.30 13 16 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.3852 1463.8200 1465.0431 Red. masses -- 1.0515 1.0479 1.0477 Frc consts -- 1.3051 1.3229 1.3249 IR Inten -- 0.0885 9.4494 10.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.02 0.01 -0.04 -0.01 0.00 0.01 2 1 -0.11 0.43 -0.02 -0.17 -0.09 -0.23 0.08 -0.05 0.09 3 1 0.24 0.10 -0.13 -0.02 -0.30 0.43 -0.04 0.08 -0.13 4 1 -0.27 -0.02 0.13 -0.13 0.29 0.38 0.10 -0.10 -0.16 5 6 -0.02 0.01 -0.02 -0.02 -0.02 0.02 -0.03 -0.01 0.01 6 1 0.23 -0.02 -0.16 0.32 0.16 0.08 0.35 0.14 0.04 7 1 -0.16 0.01 0.20 0.07 0.29 -0.27 0.02 0.28 -0.20 8 1 -0.16 -0.27 -0.27 -0.06 0.00 -0.07 0.16 -0.23 0.13 9 6 0.02 0.02 0.02 -0.01 0.00 0.01 0.04 0.00 -0.02 10 1 0.27 -0.13 0.27 -0.05 -0.21 -0.11 0.02 -0.22 -0.03 11 1 0.15 0.07 -0.21 0.07 -0.04 -0.09 -0.25 0.33 0.28 12 1 -0.19 -0.11 0.17 0.06 -0.01 0.04 -0.49 -0.05 -0.09 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 -- 1472.2090 1473.3289 1485.2917 Red. masses -- 1.0449 1.0451 1.0433 Frc consts -- 1.3343 1.3366 1.3560 IR Inten -- 25.2178 25.2691 42.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.01 -0.01 0.02 0.00 -0.02 2 1 -0.15 0.54 -0.04 0.00 -0.08 -0.03 -0.13 -0.05 -0.17 3 1 0.32 0.12 -0.14 -0.06 -0.05 0.07 0.00 -0.20 0.29 4 1 -0.36 -0.02 0.16 0.01 0.03 0.02 -0.09 0.20 0.27 5 6 0.01 -0.01 0.02 -0.03 0.01 -0.03 0.02 0.01 -0.02 6 1 -0.07 0.03 0.10 0.31 -0.05 -0.23 -0.33 -0.16 -0.07 7 1 0.11 0.02 -0.18 -0.21 0.03 0.28 -0.05 -0.29 0.24 8 1 0.17 0.22 0.25 0.16 0.32 0.28 0.13 -0.19 0.11 9 6 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 0.03 0.00 -0.02 10 1 -0.16 0.03 -0.17 0.36 -0.18 0.37 0.03 0.23 0.09 11 1 -0.16 -0.04 0.24 -0.14 -0.10 0.22 -0.20 0.26 0.21 12 1 0.11 0.10 -0.16 0.24 0.15 -0.20 -0.38 -0.04 -0.08 13 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 3074.6280 3075.8676 3076.3262 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7288 5.7332 5.7349 IR Inten -- 0.6780 2.8620 3.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 2 1 0.34 0.07 -0.35 0.24 0.05 -0.25 0.02 0.00 -0.02 3 1 -0.08 0.37 0.24 -0.06 0.27 0.18 0.00 0.01 0.01 4 1 0.11 -0.34 0.27 0.08 -0.25 0.20 0.01 -0.02 0.02 5 6 0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 6 1 0.06 -0.17 0.14 -0.08 0.22 -0.19 -0.11 0.31 -0.26 7 1 -0.19 -0.06 -0.12 0.24 0.07 0.15 0.35 0.10 0.21 8 1 0.20 0.02 -0.15 -0.30 -0.03 0.22 0.33 0.03 -0.24 9 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 10 1 0.19 0.07 -0.16 -0.24 -0.08 0.19 -0.33 -0.12 0.27 11 1 -0.19 -0.06 -0.12 0.28 0.08 0.18 -0.31 -0.09 -0.20 12 1 -0.04 0.19 0.12 0.06 -0.29 -0.19 -0.06 0.31 0.20 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 -- 3184.0598 3185.0904 3185.2957 Red. masses -- 1.1063 1.1082 1.1083 Frc consts -- 6.6080 6.6237 6.6255 IR Inten -- 0.3408 8.3239 8.1487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.01 -0.06 0.00 -0.01 0.05 -0.01 2 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.02 3 1 0.06 -0.30 -0.20 -0.07 0.36 0.24 0.06 -0.31 -0.21 4 1 0.10 -0.29 0.24 -0.11 0.34 -0.28 0.10 -0.30 0.25 5 6 0.05 -0.02 0.05 0.04 -0.02 0.04 0.01 0.00 0.01 6 1 -0.13 0.38 -0.31 -0.12 0.36 -0.29 -0.01 0.04 -0.03 7 1 -0.42 -0.13 -0.26 -0.40 -0.13 -0.24 -0.05 -0.02 -0.03 8 1 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.04 9 6 -0.02 -0.03 -0.03 0.02 0.02 0.02 0.04 0.05 0.05 10 1 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 0.26 0.07 0.16 -0.22 -0.06 -0.14 -0.50 -0.14 -0.31 12 1 -0.05 0.25 0.15 0.04 -0.20 -0.13 0.10 -0.47 -0.29 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 -- 3187.9575 3189.0995 3189.6820 Red. masses -- 1.1105 1.1105 1.1104 Frc consts -- 6.6497 6.6542 6.6560 IR Inten -- 2.9860 1.7108 2.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 0.02 0.00 -0.04 0.01 0.00 -0.01 2 1 0.47 0.10 -0.48 -0.26 -0.06 0.27 -0.07 -0.01 0.07 3 1 0.06 -0.34 -0.20 -0.03 0.18 0.11 -0.01 0.05 0.03 4 1 -0.09 0.27 -0.20 0.05 -0.15 0.11 0.01 -0.04 0.03 5 6 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.06 -0.04 0.04 6 1 -0.05 0.12 -0.10 -0.05 0.13 -0.11 -0.11 0.27 -0.22 7 1 0.12 0.03 0.08 0.14 0.04 0.09 0.28 0.08 0.19 8 1 0.22 0.03 -0.16 0.49 0.05 -0.36 -0.33 -0.03 0.24 9 6 -0.03 0.01 0.02 -0.07 0.02 0.03 0.04 -0.01 -0.02 10 1 0.21 0.07 -0.17 0.24 0.08 -0.20 0.50 0.17 -0.41 11 1 0.10 0.03 0.07 0.24 0.07 0.16 -0.16 -0.05 -0.11 12 1 0.02 -0.15 -0.09 0.05 -0.31 -0.19 -0.03 0.21 0.13 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 -- 305.47410 305.60465 492.23712 X -0.58582 0.29519 0.75477 Y 0.60064 0.78338 0.15982 Z -0.54410 0.54697 -0.63622 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28354 0.28342 0.17596 Rotational constants (GHZ): 5.90800 5.90548 3.66641 Zero-point vibrational energy 303585.0 (Joules/Mol) 72.55855 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.81 281.85 291.58 366.47 369.53 (Kelvin) 416.87 897.61 1011.52 1014.61 1319.43 1378.70 1382.08 1540.79 1541.50 1550.04 1972.14 1974.46 2027.12 2088.22 2106.11 2107.87 2118.18 2119.79 2137.00 4423.70 4425.48 4426.14 4581.15 4582.63 4582.92 4586.75 4588.40 4589.24 Zero-point correction= 0.115629 (Hartree/Particle) Thermal correction to Energy= 0.122254 Thermal correction to Enthalpy= 0.123198 Thermal correction to Gibbs Free Energy= 0.086277 Sum of electronic and zero-point Energies= -517.567647 Sum of electronic and thermal Energies= -517.561023 Sum of electronic and thermal Enthalpies= -517.560079 Sum of electronic and thermal Free Energies= -517.597000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.715 22.436 77.708 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.938 16.474 13.434 Vibration 1 0.621 1.895 2.586 Vibration 2 0.636 1.846 2.171 Vibration 3 0.639 1.836 2.109 Vibration 4 0.665 1.755 1.698 Vibration 5 0.666 1.751 1.683 Vibration 6 0.686 1.693 1.475 Q Log10(Q) Ln(Q) Total Bot 0.206819D-39 -39.684409 -91.376728 Total V=0 0.317184D+14 13.501312 31.087920 Vib (Bot) 0.101400D-51 -51.993960 -119.720518 Vib (Bot) 1 0.128935D+01 0.110370 0.254136 Vib (Bot) 2 0.101945D+01 0.008365 0.019261 Vib (Bot) 3 0.982882D+00 -0.007499 -0.017266 Vib (Bot) 4 0.764535D+00 -0.116602 -0.268487 Vib (Bot) 5 0.757422D+00 -0.120662 -0.277834 Vib (Bot) 6 0.660117D+00 -0.180379 -0.415338 Vib (V=0) 0.155511D+02 1.191760 2.744130 Vib (V=0) 1 0.188290D+01 0.274827 0.632814 Vib (V=0) 2 0.163546D+01 0.213640 0.491925 Vib (V=0) 3 0.160275D+01 0.204866 0.471721 Vib (V=0) 4 0.141352D+01 0.150301 0.346081 Vib (V=0) 5 0.140757D+01 0.148471 0.341867 Vib (V=0) 6 0.132810D+01 0.123232 0.283752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767363D+05 4.885001 11.248130 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299192 0.000082625 0.000155945 2 1 -0.000001997 0.000002732 0.000011491 3 1 -0.000011175 -0.000011376 0.000010624 4 1 -0.000012739 -0.000011721 -0.000006832 5 6 0.000055438 0.000094490 0.000025860 6 1 0.000011832 0.000021086 -0.000015000 7 1 0.000027167 -0.000081824 0.000002990 8 1 -0.000024844 -0.000031555 0.000096912 9 6 0.000088248 0.000008488 0.000012465 10 1 -0.000155913 0.000086981 0.000080887 11 1 -0.000002211 0.000022579 0.000010375 12 1 0.000009652 -0.000037976 -0.000023609 13 16 -0.000282649 -0.000144528 -0.000362109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362109 RMS 0.000105550 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 --- 0.00097 0.00159 0.00171 0.00639 0.00649 Eigenvalues --- 0.01028 0.04575 0.04907 0.04971 0.04999 Eigenvalues --- 0.06142 0.06158 0.10051 0.10106 0.10193 Eigenvalues --- 0.10198 0.10482 0.10493 0.14574 0.14589 Eigenvalues --- 0.17285 0.26057 0.29032 0.29129 0.53326 Eigenvalues --- 0.55046 0.55195 0.74696 0.76476 0.76512 Eigenvalues --- 0.86454 0.88806 0.88815 Angle between quadratic step and forces= 79.86 degrees. Linear search not attempted -- first point. TrRot= -0.000197 0.000052 -0.000232 0.161440 0.000348 -0.161207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.80394 0.00030 0.00000 -0.00170 -0.00300 -1.80695 Y1 0.98587 0.00008 0.00000 -0.00225 -0.00277 0.98310 Z1 -2.55453 0.00016 0.00000 0.00191 0.00224 -2.55229 X2 -3.24325 0.00000 0.00000 -0.00012 -0.00085 -3.24410 Y2 0.68296 0.00000 0.00000 -0.00546 -0.00622 0.67674 Z2 -1.10896 0.00001 0.00000 0.00285 0.00369 -1.10527 X3 -1.49176 -0.00001 0.00000 -0.00109 -0.00238 -1.49414 Y3 -0.72558 -0.00001 0.00000 -0.00101 -0.00151 -0.72710 Z3 -3.66290 0.00001 0.00000 0.00007 0.00039 -3.66250 X4 -2.33008 -0.00001 0.00000 -0.00577 -0.00786 -2.33795 Y4 2.53275 -0.00001 0.00000 -0.00240 -0.00311 2.52965 Z4 -3.81366 -0.00001 0.00000 0.00333 0.00376 -3.80990 X5 0.36234 0.00006 0.00000 -0.00127 -0.00221 0.36013 Y5 4.49786 0.00009 0.00000 0.00071 0.00089 4.49875 Z5 0.89914 0.00003 0.00000 -0.00028 -0.00089 0.89825 X6 -0.18664 0.00001 0.00000 0.03341 0.03168 -0.15496 Y6 6.04869 0.00002 0.00000 0.01275 0.01275 6.06143 Z6 -0.34531 -0.00001 0.00000 -0.00059 -0.00111 -0.34642 X7 2.05210 0.00003 0.00000 -0.00860 -0.00928 2.04282 Y7 5.03144 -0.00008 0.00000 -0.02471 -0.02407 5.00737 Z7 1.95510 0.00000 0.00000 0.02434 0.02312 1.97822 X8 0.04647 -0.00002 0.00000 0.00827 0.00911 0.05558 Y8 -0.90554 -0.00003 0.00000 0.00185 0.00205 -0.90348 Z8 2.39593 0.00010 0.00000 0.00540 0.00520 2.40113 X9 1.69267 0.00009 0.00000 0.00389 0.00425 1.69693 Y9 -0.70960 0.00001 0.00000 0.00168 0.00219 -0.70741 Z9 1.16937 0.00001 0.00000 -0.00089 -0.00166 1.16771 X10 -1.17747 -0.00016 0.00000 -0.02441 -0.02481 -1.20227 Y10 3.98700 0.00009 0.00000 0.01352 0.01341 4.00041 Z10 2.17196 0.00008 0.00000 -0.02241 -0.02245 2.14951 X11 3.37998 0.00000 0.00000 0.00729 0.00792 3.38790 Y11 -0.24126 0.00002 0.00000 0.00363 0.00460 -0.23666 Z11 2.25968 0.00001 0.00000 -0.00696 -0.00834 2.25134 X12 2.02783 0.00001 0.00000 0.00110 0.00151 2.02934 Y12 -2.43817 -0.00004 0.00000 0.00081 0.00134 -2.43682 Z12 0.09499 -0.00002 0.00000 -0.00061 -0.00140 0.09359 X13 1.20727 -0.00028 0.00000 -0.00308 -0.00408 1.20319 Y13 1.82930 -0.00014 0.00000 0.00018 0.00045 1.82975 Z13 -1.10644 -0.00036 0.00000 -0.00181 -0.00255 -1.10899 Item Value Threshold Converged? 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 40.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 09:09:59 2012.