Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83527/Gau-29693.inp" -scrdir="/home/scan-user-1/run/83527/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29697. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770517.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-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=1,31=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 nosymm --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.51654 0.6351 0.2652 H 2.34558 0.01672 -0.08387 H 1.65658 1.66029 -0.08256 H 1.42913 0.59756 1.35244 C -1.30831 0.99581 0.26539 H -1.18667 2.02315 -0.08293 H -2.26621 0.60519 -0.08305 H -1.23261 0.93808 1.35261 C -0.20818 -1.63089 0.26575 H -1.15867 -2.03944 -0.0824 H 0.60912 -2.26511 -0.0826 H -0.19597 -1.53621 1.35296 S -0.00009 -0.00012 -0.52118 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 1.516537 0.635102 0.265201 2 1 0 2.345582 0.016723 -0.083872 3 1 0 1.656577 1.660288 -0.082558 4 1 0 1.429131 0.597557 1.352439 5 6 0 -1.308312 0.995805 0.265387 6 1 0 -1.186667 2.023147 -0.082934 7 1 0 -2.266208 0.605185 -0.083045 8 1 0 -1.232612 0.938082 1.352610 9 6 0 -0.208175 -1.630892 0.265752 10 1 0 -1.158668 -2.039443 -0.082396 11 1 0 0.609121 -2.265109 -0.082597 12 1 0 -0.195971 -1.536214 1.352959 13 16 0 -0.000093 -0.000124 -0.521179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091583 1.782144 0.000000 4 H 1.091392 1.800067 1.800096 0.000000 5 C 2.847785 3.798885 3.058295 2.972184 0.000000 6 H 3.058624 4.062330 2.866305 3.306811 1.091584 7 H 3.798859 4.649182 4.062202 3.964367 1.091583 8 H 2.971881 3.964323 3.305859 2.683437 1.091383 9 C 2.847694 3.059174 3.798748 2.971135 2.847778 10 H 3.798781 4.062953 4.649044 3.963486 3.058770 11 H 3.058691 2.867413 4.062746 3.305541 3.798842 12 H 2.971618 3.306900 3.963618 2.682151 2.971739 13 S 1.822655 2.386150 2.386192 2.431121 1.822635 6 7 8 9 10 6 H 0.000000 7 H 1.782141 0.000000 8 H 1.800073 1.800068 0.000000 9 C 3.798819 3.058954 2.971592 0.000000 10 H 4.062687 2.867177 3.306110 1.091585 0.000000 11 H 4.649085 4.062771 3.963866 1.091582 1.782134 12 H 3.963877 3.306596 2.682679 1.091390 1.800075 13 S 2.386135 2.386134 2.431135 1.822625 2.386137 11 12 13 11 H 0.000000 12 H 1.800078 0.000000 13 S 2.386138 2.431118 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): 5.9073861 5.9070253 3.6664765 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9412549853 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683274600 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 2.29D+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 6.93D-05. 7 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.34D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.80D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02777 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48791 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59303 0.59313 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71730 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10799 1.10801 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39901 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14998 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99012 3.18695 3.20243 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162913 0.381892 0.381886 0.376170 -0.030113 -0.000575 2 H 0.381892 0.462073 -0.014792 -0.018454 0.002099 0.000001 3 H 0.381886 -0.014792 0.462088 -0.018445 -0.000576 0.001496 4 H 0.376170 -0.018454 -0.018445 0.492238 -0.004095 -0.000282 5 C -0.030113 0.002099 -0.000576 -0.004095 5.162904 0.381889 6 H -0.000575 0.000001 0.001496 -0.000282 0.381889 0.462085 7 H 0.002099 -0.000052 0.000001 0.000005 0.381891 -0.014792 8 H -0.004097 0.000005 -0.000283 0.004018 0.376171 -0.018449 9 C -0.030114 -0.000569 0.002099 -0.004105 -0.030110 0.002099 10 H 0.002100 0.000000 -0.000053 0.000005 -0.000572 0.000001 11 H -0.000571 0.001492 0.000001 -0.000283 0.002099 -0.000052 12 H -0.004103 -0.000283 0.000005 0.004028 -0.004101 0.000005 13 S 0.250603 -0.030593 -0.030583 -0.032216 0.250601 -0.030588 7 8 9 10 11 12 1 C 0.002099 -0.004097 -0.030114 0.002100 -0.000571 -0.004103 2 H -0.000052 0.000005 -0.000569 0.000000 0.001492 -0.000283 3 H 0.000001 -0.000283 0.002099 -0.000053 0.000001 0.000005 4 H 0.000005 0.004018 -0.004105 0.000005 -0.000283 0.004028 5 C 0.381891 0.376171 -0.030110 -0.000572 0.002099 -0.004101 6 H -0.014792 -0.018449 0.002099 0.000001 -0.000052 0.000005 7 H 0.462078 -0.018451 -0.000571 0.001493 0.000001 -0.000283 8 H -0.018451 0.492232 -0.004101 -0.000283 0.000005 0.004024 9 C -0.000571 -0.004101 5.162907 0.381888 0.381891 0.376172 10 H 0.001493 -0.000283 0.381888 0.462086 -0.014793 -0.018450 11 H 0.000001 0.000005 0.381891 -0.014793 0.462080 -0.018449 12 H -0.000283 0.004024 0.376172 -0.018450 -0.018449 0.492232 13 S -0.030592 -0.032214 0.250602 -0.030591 -0.030591 -0.032213 13 1 C 0.250603 2 H -0.030593 3 H -0.030583 4 H -0.032216 5 C 0.250601 6 H -0.030588 7 H -0.030592 8 H -0.032214 9 C 0.250602 10 H -0.030591 11 H -0.030591 12 H -0.032213 13 S 14.971369 Mulliken charges: 1 1 C -0.488090 2 H 0.217181 3 H 0.217155 4 H 0.201417 5 C -0.488088 6 H 0.217163 7 H 0.217173 8 H 0.201421 9 C -0.488089 10 H 0.217167 11 H 0.217171 12 H 0.201415 13 S 0.557005 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147668 9 C 0.147664 13 S 0.557005 APT charges: 1 1 C -0.005625 2 H 0.082597 3 H 0.082589 4 H 0.044490 5 C -0.005669 6 H 0.082594 7 H 0.082603 8 H 0.044501 9 C -0.005642 10 H 0.082598 11 H 0.082602 12 H 0.044491 13 S 0.387870 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204051 5 C 0.204029 9 C 0.204050 13 S 0.387870 Electronic spatial extent (au): = 413.9554 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8900 YY= -22.8900 ZZ= -30.6369 XY= -0.0002 XZ= -0.0007 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1646 XY= -0.0002 XZ= -0.0007 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1194 YYY= -2.7871 ZZZ= 5.4640 XYY= -1.1184 XXY= 2.7932 XXZ= -0.7860 XZZ= 0.0017 YZZ= -0.0003 YYZ= -0.7827 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2067 YYYY= -194.1979 ZZZZ= -76.3859 XXXY= 0.0035 XXXZ= 0.9604 YYYX= 0.0045 YYYZ= -2.3853 ZZZX= 0.0062 ZZZY= 0.0101 XXYY= -64.7395 XXZZ= -50.5146 YYZZ= -50.5194 XXYZ= 2.4021 YYXZ= -0.9580 ZZXY= -0.0018 N-N= 1.859412549853D+02 E-N=-1.583506627569D+03 KE= 5.151294886826D+02 Exact polarizability: 52.241 0.000 52.240 -0.001 -0.002 39.243 Approx polarizability: 72.302 -0.001 72.301 -0.001 -0.003 57.981 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 --- -8.5871 0.0029 0.0049 0.0051 5.7111 9.1755 Low frequencies --- 162.4159 200.3446 200.5391 Diagonal vibrational polarizability: 0.9115680 0.9116559 0.9923583 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 -- 162.4145 200.3440 200.5379 Red. masses -- 1.0178 1.0386 1.0388 Frc consts -- 0.0158 0.0246 0.0246 IR Inten -- 0.0000 0.0577 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.03 2 1 0.05 0.18 -0.26 -0.06 -0.27 0.28 0.03 0.16 -0.23 3 1 -0.16 0.10 0.26 0.23 -0.15 -0.34 -0.15 0.08 0.14 4 1 0.13 -0.32 0.00 -0.13 0.36 -0.02 0.12 -0.20 -0.03 5 6 0.01 0.01 0.00 0.00 0.00 0.04 0.01 0.01 0.00 6 1 -0.19 -0.05 -0.26 0.01 0.01 0.07 0.31 0.09 0.36 7 1 0.00 -0.19 0.26 0.00 0.01 0.04 0.01 0.32 -0.36 8 1 0.21 0.27 0.00 0.02 -0.04 0.04 -0.27 -0.35 0.00 9 6 -0.02 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.03 10 1 0.14 -0.14 -0.27 0.20 -0.19 -0.34 0.11 -0.11 -0.12 11 1 0.17 0.10 0.27 0.25 0.14 0.29 0.13 0.07 0.22 12 1 -0.35 0.04 0.00 -0.38 0.03 -0.02 -0.20 0.06 0.03 13 16 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 4 5 6 A A A Frequencies -- 256.0260 256.2390 286.8434 Red. masses -- 2.5370 2.5372 2.8122 Frc consts -- 0.0980 0.0982 0.1363 IR Inten -- 0.0859 0.0870 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.21 -0.03 -0.15 0.07 0.05 0.12 0.05 -0.10 2 1 0.12 0.35 0.05 -0.03 0.17 0.16 0.04 0.02 -0.24 3 1 -0.24 0.20 -0.16 -0.25 0.08 0.03 0.04 0.01 -0.25 4 1 -0.03 0.34 -0.03 -0.25 0.11 0.05 0.37 0.16 -0.08 5 6 0.10 -0.08 0.06 0.15 0.19 0.00 -0.10 0.08 -0.10 6 1 0.07 -0.06 0.11 0.38 0.12 -0.12 -0.03 0.02 -0.25 7 1 0.08 -0.07 0.11 0.02 0.40 0.13 -0.03 0.03 -0.24 8 1 0.17 -0.14 0.06 0.24 0.30 0.00 -0.32 0.25 -0.08 9 6 -0.21 -0.03 -0.03 0.10 -0.12 -0.05 -0.02 -0.13 -0.10 10 1 -0.27 0.19 -0.16 0.13 -0.21 -0.04 0.00 -0.04 -0.25 11 1 -0.32 -0.21 0.05 0.16 0.00 -0.15 -0.01 -0.04 -0.25 12 1 -0.34 -0.06 -0.03 0.16 -0.20 -0.05 -0.05 -0.40 -0.08 13 16 0.07 -0.05 0.00 -0.05 -0.07 0.00 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 623.8221 703.9875 704.1506 Red. masses -- 4.9183 6.1157 6.1140 Frc consts -- 1.1277 1.7858 1.7861 IR Inten -- 2.3472 1.1453 1.1457 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.11 0.11 0.34 0.13 0.16 0.14 0.09 0.07 2 1 0.27 0.09 0.16 0.34 0.12 0.17 -0.02 -0.07 -0.01 3 1 0.25 0.13 0.16 0.16 0.13 0.11 0.29 0.10 0.14 4 1 0.09 0.04 0.09 0.20 0.11 0.15 0.12 -0.01 0.07 5 6 -0.23 0.17 0.11 0.01 -0.05 -0.02 0.32 -0.24 -0.18 6 1 -0.21 0.19 0.16 0.21 -0.10 -0.09 0.20 -0.21 -0.15 7 1 -0.24 0.15 0.16 -0.10 0.14 0.07 0.28 -0.17 -0.16 8 1 -0.07 0.06 0.09 0.05 0.03 -0.02 0.20 -0.16 -0.17 9 6 -0.04 -0.29 0.11 0.02 0.32 -0.15 -0.06 -0.22 0.10 10 1 -0.06 -0.28 0.16 0.08 0.13 -0.08 -0.03 -0.34 0.16 11 1 -0.01 -0.28 0.16 0.04 0.36 -0.17 0.06 -0.02 0.02 12 1 -0.01 -0.09 0.09 0.06 0.20 -0.14 0.03 -0.15 0.10 13 16 0.00 0.00 -0.16 -0.17 -0.19 0.00 -0.19 0.17 0.00 10 11 12 A A A Frequencies -- 917.9143 958.3146 958.4131 Red. masses -- 1.1572 1.1710 1.1711 Frc consts -- 0.5744 0.6336 0.6338 IR Inten -- 0.0000 1.1216 1.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 -0.03 -0.01 0.08 -0.01 0.03 0.00 2 1 -0.29 -0.23 -0.12 -0.18 -0.01 -0.28 -0.15 -0.11 -0.07 3 1 0.36 0.05 0.12 -0.14 -0.12 -0.28 0.18 0.02 0.06 4 1 0.07 -0.16 0.00 0.52 0.22 0.14 0.05 -0.08 0.00 5 6 -0.04 -0.05 0.00 -0.03 -0.01 -0.04 -0.01 0.03 -0.07 6 1 0.34 -0.14 -0.12 0.09 0.01 0.08 -0.17 0.17 0.28 7 1 -0.22 0.29 0.12 -0.18 0.15 0.20 -0.10 -0.01 0.22 8 1 0.11 0.14 0.00 0.27 -0.10 -0.07 0.37 -0.34 -0.12 9 6 0.07 -0.01 0.00 -0.03 -0.01 -0.04 -0.01 0.03 0.07 10 1 -0.05 0.36 -0.12 -0.02 -0.24 0.20 0.08 0.05 -0.21 11 1 -0.14 -0.34 0.12 0.07 0.05 0.09 0.01 0.24 -0.28 12 1 -0.17 0.02 0.00 0.12 0.28 -0.07 -0.01 -0.49 0.12 13 16 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 13 14 15 A A A Frequencies -- 1071.4227 1071.5073 1076.4758 Red. masses -- 1.3299 1.3294 1.3687 Frc consts -- 0.8994 0.8993 0.9345 IR Inten -- 11.2497 11.2311 11.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.03 -0.04 0.07 0.04 -0.03 -0.01 0.08 2 1 0.25 0.21 0.04 -0.31 -0.18 -0.17 -0.14 0.01 -0.21 3 1 -0.40 -0.09 -0.17 0.26 0.01 0.01 -0.10 -0.10 -0.22 4 1 0.06 0.23 0.04 0.23 -0.07 0.05 0.39 0.16 0.12 5 6 0.00 0.02 -0.05 0.07 0.09 0.01 0.02 -0.02 0.08 6 1 -0.11 0.10 0.13 -0.42 0.18 0.12 0.07 -0.12 -0.22 7 1 -0.02 -0.04 0.08 0.32 -0.37 -0.16 0.14 -0.03 -0.21 8 1 0.16 -0.17 -0.07 -0.18 -0.17 0.01 -0.33 0.25 0.12 9 6 0.11 -0.01 0.02 0.04 -0.01 -0.04 0.00 0.03 0.08 10 1 -0.03 0.47 -0.16 -0.05 0.10 0.05 0.07 0.12 -0.22 11 1 -0.16 -0.40 0.10 -0.04 -0.22 0.14 -0.04 0.13 -0.22 12 1 -0.24 -0.05 0.02 -0.06 0.22 -0.07 -0.05 -0.42 0.12 13 16 -0.04 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.1245 1371.1755 1408.1691 Red. masses -- 1.1458 1.1458 1.1499 Frc consts -- 1.2692 1.2693 1.3435 IR Inten -- 0.5130 0.5178 1.7199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 -0.04 -0.02 -0.02 0.06 0.02 0.03 2 1 0.25 0.25 0.21 0.15 0.15 0.11 -0.21 -0.21 -0.17 3 1 0.36 0.00 0.20 0.20 0.00 0.13 -0.29 0.00 -0.17 4 1 0.36 0.14 0.02 0.20 0.10 0.01 -0.29 -0.12 -0.01 5 6 -0.06 0.04 0.03 0.03 -0.03 -0.02 -0.05 0.04 0.03 6 1 0.35 -0.09 -0.20 -0.20 0.05 0.13 0.28 -0.08 -0.17 7 1 0.18 -0.31 -0.21 -0.11 0.18 0.11 0.15 -0.25 -0.17 8 1 0.31 -0.22 -0.02 -0.17 0.15 0.01 0.25 -0.19 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.08 0.04 -0.01 -0.06 0.03 10 1 0.00 0.00 -0.01 -0.11 0.40 -0.24 -0.08 0.28 -0.17 11 1 0.00 0.00 0.01 0.20 0.36 -0.24 0.14 0.26 -0.17 12 1 0.02 0.00 0.00 0.06 0.44 -0.02 0.04 0.31 -0.01 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.8195 1464.3224 1464.3534 Red. masses -- 1.0515 1.0479 1.0478 Frc consts -- 1.3059 1.3238 1.3238 IR Inten -- 0.0010 9.7109 9.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.04 2 1 0.07 -0.01 0.27 0.07 0.24 -0.24 0.12 0.31 -0.23 3 1 -0.04 -0.06 -0.27 0.23 -0.10 -0.16 0.29 -0.15 -0.29 4 1 0.16 -0.39 0.00 -0.20 -0.02 0.00 -0.21 -0.14 0.00 5 6 -0.02 -0.03 0.00 -0.01 0.01 -0.05 0.00 0.00 0.01 6 1 -0.03 0.07 0.26 0.40 0.08 0.32 -0.04 -0.03 -0.09 7 1 0.07 -0.01 -0.27 0.03 -0.41 0.33 -0.02 0.06 0.01 8 1 0.25 0.33 0.00 -0.25 0.18 0.00 -0.01 -0.09 0.00 9 6 0.04 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.04 10 1 -0.05 -0.06 0.27 0.10 -0.13 -0.08 -0.25 0.28 0.32 11 1 -0.03 0.07 -0.27 -0.14 -0.07 -0.17 0.31 0.22 0.28 12 1 -0.42 0.05 0.00 -0.05 0.13 0.00 -0.07 -0.28 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.8368 1473.0296 1484.8986 Red. masses -- 1.0450 1.0450 1.0432 Frc consts -- 1.3356 1.3360 1.3552 IR Inten -- 25.2902 25.4804 42.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.03 2 1 -0.09 -0.02 -0.25 0.07 -0.04 0.29 -0.10 -0.28 0.23 3 1 0.04 0.08 0.32 -0.08 -0.04 -0.21 -0.27 0.12 0.23 4 1 -0.14 0.41 0.00 0.18 -0.34 0.00 0.22 0.09 0.00 5 6 0.01 0.01 0.01 0.03 0.04 0.00 -0.01 0.01 -0.03 6 1 -0.02 -0.04 -0.13 0.06 -0.10 -0.36 0.29 0.05 0.23 7 1 -0.02 0.04 0.03 -0.12 0.01 0.38 0.03 -0.29 0.22 8 1 -0.04 -0.12 0.01 -0.35 -0.45 0.00 -0.18 0.14 0.00 9 6 0.04 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 -0.03 10 1 -0.07 -0.09 0.37 0.01 -0.05 0.07 -0.19 0.22 0.23 11 1 -0.03 0.11 -0.34 -0.05 0.02 -0.17 0.24 0.17 0.23 12 1 -0.55 0.06 0.00 -0.17 0.07 0.00 -0.03 -0.24 0.00 13 16 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3073.6808 3074.7942 3074.8827 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7255 5.7293 5.7295 IR Inten -- 0.4116 3.0924 3.0946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 2 1 0.25 -0.19 -0.11 0.32 -0.25 -0.14 -0.11 0.08 0.05 3 1 0.04 0.31 -0.11 0.05 0.40 -0.14 -0.02 -0.14 0.05 4 1 -0.03 -0.01 0.36 -0.05 -0.02 0.46 0.02 0.01 -0.16 5 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.02 6 1 0.04 0.28 -0.10 -0.01 -0.07 0.03 0.06 0.44 -0.15 7 1 -0.26 -0.11 -0.10 0.06 0.02 0.02 -0.41 -0.17 -0.15 8 1 0.03 -0.02 0.33 -0.01 0.01 -0.08 0.04 -0.03 0.50 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 10 1 -0.29 -0.12 -0.11 0.31 0.13 0.12 0.24 0.10 0.09 11 1 0.25 -0.19 -0.11 -0.27 0.20 0.12 -0.20 0.15 0.09 12 1 0.00 0.04 0.37 -0.01 -0.04 -0.38 0.00 -0.03 -0.29 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 -- 3183.3870 3184.4693 3184.4741 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6046 6.6220 6.6220 IR Inten -- 0.0007 8.3430 8.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 2 1 -0.31 0.23 0.13 -0.30 0.23 0.13 -0.31 0.23 0.14 3 1 0.05 0.38 -0.13 0.05 0.38 -0.13 0.05 0.38 -0.13 4 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 5 6 0.03 0.04 0.00 -0.05 -0.06 0.00 0.01 0.02 0.00 6 1 -0.04 -0.38 0.13 0.06 0.52 -0.18 -0.02 -0.13 0.05 7 1 -0.36 -0.14 -0.13 0.49 0.20 0.18 -0.12 -0.05 -0.05 8 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 9 6 -0.05 0.01 0.00 -0.02 0.00 0.00 0.07 -0.01 0.00 10 1 0.35 0.15 0.13 0.14 0.06 0.05 -0.48 -0.21 -0.18 11 1 0.30 -0.23 -0.13 0.12 -0.09 -0.05 -0.41 0.32 0.18 12 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 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 -- 3186.6875 3187.6210 3187.7609 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6444 6.6475 6.6481 IR Inten -- 3.0525 1.9223 1.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.03 0.01 -0.07 -0.01 0.00 0.02 2 1 -0.19 0.15 0.08 -0.24 0.19 0.09 0.09 -0.07 -0.03 3 1 -0.03 -0.25 0.08 -0.04 -0.31 0.10 0.01 0.10 -0.03 4 1 -0.04 -0.02 0.47 -0.06 -0.02 0.59 0.02 0.01 -0.21 5 6 -0.02 0.01 -0.04 0.00 0.00 0.01 -0.03 0.02 -0.08 6 1 -0.03 -0.21 0.07 0.01 0.03 -0.01 -0.05 -0.35 0.11 7 1 0.19 0.08 0.07 -0.04 -0.02 -0.01 0.32 0.14 0.11 8 1 0.03 -0.02 0.39 -0.01 0.00 -0.08 0.05 -0.04 0.67 9 6 0.00 -0.03 -0.05 0.00 0.03 0.06 0.00 0.02 0.04 10 1 0.24 0.10 0.08 -0.25 -0.10 -0.08 -0.16 -0.06 -0.05 11 1 -0.21 0.15 0.08 0.21 -0.16 -0.08 0.15 -0.11 -0.06 12 1 0.01 0.05 0.48 -0.01 -0.05 -0.51 0.00 -0.04 -0.35 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.50589 305.52454 492.22767 X 0.80939 0.58727 0.00008 Y -0.58727 0.80939 0.00018 Z 0.00004 -0.00019 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28349 0.17596 Rotational constants (GHZ): 5.90739 5.90703 3.66648 Zero-point vibrational energy 303539.8 (Joules/Mol) 72.54776 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.68 288.25 288.53 368.36 368.67 (Kelvin) 412.70 897.54 1012.88 1013.11 1320.67 1378.80 1378.94 1541.54 1541.66 1548.81 1972.74 1972.81 2026.04 2088.84 2106.83 2106.88 2119.08 2119.36 2136.44 4422.34 4423.94 4424.06 4580.18 4581.74 4581.74 4584.93 4586.27 4586.47 Zero-point correction= 0.115612 (Hartree/Particle) Thermal correction to Energy= 0.122227 Thermal correction to Enthalpy= 0.123171 Thermal correction to Gibbs Free Energy= 0.086285 Sum of electronic and zero-point Energies= -517.567662 Sum of electronic and thermal Energies= -517.561048 Sum of electronic and thermal Enthalpies= -517.560104 Sum of electronic and thermal Free Energies= -517.596990 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.698 22.433 77.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.921 16.471 13.360 Vibration 1 0.623 1.889 2.521 Vibration 2 0.638 1.839 2.130 Vibration 3 0.638 1.839 2.128 Vibration 4 0.666 1.753 1.689 Vibration 5 0.666 1.752 1.687 Vibration 6 0.684 1.698 1.493 Q Log10(Q) Ln(Q) Total Bot 0.205060D-39 -39.688120 -91.385273 Total V=0 0.308814D+14 13.489697 31.061176 Vib (Bot) 0.100547D-51 -51.997633 -119.728974 Vib (Bot) 1 0.124382D+01 0.094758 0.218188 Vib (Bot) 2 0.995134D+00 -0.002119 -0.004878 Vib (Bot) 3 0.994098D+00 -0.002571 -0.005920 Vib (Bot) 4 0.760114D+00 -0.119121 -0.274287 Vib (Bot) 5 0.759404D+00 -0.119527 -0.275222 Vib (Bot) 6 0.667825D+00 -0.175338 -0.403730 Vib (V=0) 0.151420D+02 1.180184 2.717475 Vib (V=0) 1 0.184056D+01 0.264949 0.610068 Vib (V=0) 2 0.161368D+01 0.207818 0.478520 Vib (V=0) 3 0.161276D+01 0.207569 0.477946 Vib (V=0) 4 0.140982D+01 0.149164 0.343462 Vib (V=0) 5 0.140923D+01 0.148981 0.343042 Vib (V=0) 6 0.133426D+01 0.125240 0.288377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767295D+05 4.884962 11.248041 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001818 0.000001810 0.000000995 2 1 -0.000000172 0.000000972 -0.000000191 3 1 -0.000001220 -0.000000275 -0.000000760 4 1 -0.000000491 0.000000929 -0.000001057 5 6 -0.000000767 -0.000000614 0.000000304 6 1 -0.000000614 -0.000000927 -0.000000773 7 1 -0.000000212 -0.000000710 0.000000440 8 1 -0.000000295 -0.000000168 -0.000000590 9 6 0.000000511 0.000003144 0.000000194 10 1 0.000000919 -0.000001057 0.000001047 11 1 0.000001406 -0.000000139 0.000000361 12 1 0.000000725 -0.000000346 0.000000025 13 16 -0.000001607 -0.000002620 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001044 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 0.00167 0.00167 0.00645 0.00646 Eigenvalues --- 0.01007 0.04580 0.04909 0.04971 0.04972 Eigenvalues --- 0.06155 0.06156 0.10056 0.10104 0.10196 Eigenvalues --- 0.10197 0.10485 0.10486 0.14576 0.14577 Eigenvalues --- 0.17286 0.26033 0.29062 0.29076 0.53297 Eigenvalues --- 0.55085 0.55094 0.74670 0.76431 0.76434 Eigenvalues --- 0.86377 0.88771 0.88774 Angle between quadratic step and forces= 82.19 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.86584 0.00000 0.00000 0.00000 0.00000 2.86584 Y1 1.20017 0.00000 0.00000 -0.00001 -0.00001 1.20016 Z1 0.50116 0.00000 0.00000 0.00001 0.00002 0.50117 X2 4.43251 0.00000 0.00000 0.00000 -0.00001 4.43250 Y2 0.03160 0.00000 0.00000 -0.00003 -0.00003 0.03157 Z2 -0.15850 0.00000 0.00000 0.00005 0.00005 -0.15844 X3 3.13048 0.00000 0.00000 0.00001 0.00001 3.13048 Y3 3.13749 0.00000 0.00000 -0.00002 -0.00002 3.13747 Z3 -0.15601 0.00000 0.00000 -0.00002 -0.00002 -0.15603 X4 2.70067 0.00000 0.00000 -0.00004 -0.00004 2.70063 Y4 1.12922 0.00000 0.00000 0.00003 0.00003 1.12925 Z4 2.55574 0.00000 0.00000 0.00001 0.00001 2.55575 X5 -2.47235 0.00000 0.00000 0.00001 0.00001 -2.47235 Y5 1.88180 0.00000 0.00000 0.00001 0.00001 1.88181 Z5 0.50151 0.00000 0.00000 0.00001 0.00001 0.50152 X6 -2.24248 0.00000 0.00000 -0.00004 -0.00004 -2.24251 Y6 3.82319 0.00000 0.00000 -0.00001 -0.00001 3.82318 Z6 -0.15672 0.00000 0.00000 -0.00008 -0.00008 -0.15680 X7 -4.28251 0.00000 0.00000 -0.00001 -0.00001 -4.28252 Y7 1.14363 0.00000 0.00000 -0.00003 -0.00003 1.14360 Z7 -0.15693 0.00000 0.00000 0.00009 0.00009 -0.15684 X8 -2.32930 0.00000 0.00000 0.00007 0.00007 -2.32923 Y8 1.77272 0.00000 0.00000 0.00009 0.00009 1.77281 Z8 2.55606 0.00000 0.00000 0.00001 0.00001 2.55607 X9 -0.39339 0.00000 0.00000 0.00000 0.00000 -0.39340 Y9 -3.08194 0.00000 0.00000 0.00000 0.00000 -3.08194 Z9 0.50220 0.00000 0.00000 -0.00002 -0.00002 0.50218 X10 -2.18957 0.00000 0.00000 0.00002 0.00002 -2.18955 Y10 -3.85399 0.00000 0.00000 -0.00003 -0.00003 -3.85402 Z10 -0.15571 0.00000 0.00000 -0.00003 -0.00003 -0.15574 X11 1.15107 0.00000 0.00000 0.00002 0.00002 1.15109 Y11 -4.28044 0.00000 0.00000 0.00002 0.00002 -4.28041 Z11 -0.15609 0.00000 0.00000 -0.00001 -0.00001 -0.15610 X12 -0.37033 0.00000 0.00000 -0.00001 -0.00002 -0.37035 Y12 -2.90302 0.00000 0.00000 -0.00002 -0.00002 -2.90305 Z12 2.55672 0.00000 0.00000 -0.00002 -0.00002 2.55670 X13 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 Y13 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 Z13 -0.98489 0.00000 0.00000 0.00000 0.00000 -0.98489 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-7.179584D-11 Optimization completed. -- Stationary point found. 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-- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 9 minutes 6.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:39:14 2013.