Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83613/Gau-31238.inp" -scrdir="/home/scan-user-1/run/83613/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31239. 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.5771135.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- S7NH 6311G Frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.00245 -2.3605 0.37795 S -1.71149 -1.52865 -0.51778 S -2.26035 0.18654 0.59625 S -1.51269 1.92015 -0.36664 S 1.50869 1.92327 -0.36666 S 2.25996 0.19123 0.59625 S 1.71468 -1.52511 -0.51776 N -0.00242 2.33241 0.28219 H -0.00286 2.76219 1.19896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002448 -2.360497 0.377945 2 16 0 -1.711492 -1.528645 -0.517777 3 16 0 -2.260351 0.186540 0.596249 4 16 0 -1.512689 1.920149 -0.366640 5 16 0 1.508688 1.923267 -0.366655 6 16 0 2.259959 0.191227 0.596249 7 16 0 1.714675 -1.525107 -0.517762 8 7 0 -0.002421 2.332409 0.282185 9 1 0 -0.002860 2.762187 1.198959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.105204 0.000000 3 S 3.413988 2.117583 0.000000 4 S 4.601519 3.457824 2.119329 0.000000 5 S 4.601502 4.723144 4.260171 3.021379 0.000000 6 S 3.413987 4.468941 4.520312 4.260188 2.119329 7 S 2.105205 3.426169 4.468958 4.723188 3.457824 8 N 4.693885 4.297511 3.130757 1.694651 1.694651 9 H 5.188062 4.927255 3.477568 2.332319 2.332319 6 7 8 9 6 S 0.000000 7 S 2.117583 0.000000 8 N 3.130760 4.297530 0.000000 9 H 3.477563 4.927266 1.012514 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002471 -2.360497 0.377945 2 16 0 -1.711477 -1.528661 -0.517777 3 16 0 -2.260353 0.186518 0.596249 4 16 0 -1.512707 1.920134 -0.366640 5 16 0 1.508669 1.923282 -0.366655 6 16 0 2.259957 0.191249 0.596249 7 16 0 1.714690 -1.525090 -0.517762 8 7 0 -0.002443 2.332409 0.282185 9 1 0 -0.002887 2.762187 1.198959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7167663 0.7060231 0.3858631 Standard basis: 6-311G(d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 206 symmetry adapted basis functions of A symmetry. 206 basis functions, 362 primitive gaussians, 214 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1065.8942727934 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 206 RedAO= T EigKep= 1.59D-02 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=232431084. 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) = -2842.87173135 A.U. after 16 cycles NFock= 16 Conv=0.87D-09 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 206 NBasis= 206 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 206 NOA= 60 NOB= 60 NVA= 146 NVB= 146 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=232276668. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.92D-14 3.33D-09 XBig12= 3.16D+02 5.55D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.92D-14 3.33D-09 XBig12= 8.66D+01 1.92D+00. 27 vectors produced by pass 2 Test12= 2.92D-14 3.33D-09 XBig12= 2.95D+00 2.86D-01. 27 vectors produced by pass 3 Test12= 2.92D-14 3.33D-09 XBig12= 9.34D-02 5.86D-02. 27 vectors produced by pass 4 Test12= 2.92D-14 3.33D-09 XBig12= 8.77D-04 6.91D-03. 27 vectors produced by pass 5 Test12= 2.92D-14 3.33D-09 XBig12= 5.39D-06 4.52D-04. 27 vectors produced by pass 6 Test12= 2.92D-14 3.33D-09 XBig12= 2.07D-08 3.02D-05. 6 vectors produced by pass 7 Test12= 2.92D-14 3.33D-09 XBig12= 5.20D-11 1.34D-06. 3 vectors produced by pass 8 Test12= 2.92D-14 3.33D-09 XBig12= 1.13D-13 5.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 198 with 30 vectors. Isotropic polarizability for W= 0.000000 142.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92705 -88.92705 -88.91589 -88.91451 -88.91451 Alpha occ. eigenvalues -- -88.91059 -88.91059 -14.39811 -8.00899 -8.00896 Alpha occ. eigenvalues -- -7.99928 -7.99793 -7.99788 -7.99428 -7.99426 Alpha occ. eigenvalues -- -5.97413 -5.97412 -5.96977 -5.96977 -5.96370 Alpha occ. eigenvalues -- -5.96225 -5.96224 -5.96124 -5.96124 -5.95989 Alpha occ. eigenvalues -- -5.95862 -5.95862 -5.95852 -5.95852 -5.95468 Alpha occ. eigenvalues -- -5.95468 -5.95224 -5.95087 -5.95087 -5.94751 Alpha occ. eigenvalues -- -5.94751 -0.97504 -0.86248 -0.84565 -0.78200 Alpha occ. eigenvalues -- -0.77661 -0.67682 -0.66892 -0.60917 -0.52415 Alpha occ. eigenvalues -- -0.49651 -0.45404 -0.44803 -0.40894 -0.39470 Alpha occ. eigenvalues -- -0.39017 -0.37766 -0.35000 -0.30658 -0.29355 Alpha occ. eigenvalues -- -0.29340 -0.28442 -0.28003 -0.27814 -0.27199 Alpha virt. eigenvalues -- -0.10043 -0.09305 -0.07073 -0.05218 -0.05087 Alpha virt. eigenvalues -- -0.04820 -0.03523 0.02750 0.04991 0.12257 Alpha virt. eigenvalues -- 0.13185 0.13383 0.13666 0.13863 0.13994 Alpha virt. eigenvalues -- 0.14632 0.16021 0.16298 0.16840 0.17075 Alpha virt. eigenvalues -- 0.18187 0.20569 0.20804 0.21252 0.21269 Alpha virt. eigenvalues -- 0.23362 0.23492 0.24761 0.25458 0.26872 Alpha virt. eigenvalues -- 0.32587 0.37479 0.48675 0.49531 0.51715 Alpha virt. eigenvalues -- 0.54402 0.54765 0.55704 0.57276 0.58197 Alpha virt. eigenvalues -- 0.58279 0.60672 0.61706 0.62047 0.63210 Alpha virt. eigenvalues -- 0.63648 0.63740 0.65223 0.66329 0.66579 Alpha virt. eigenvalues -- 0.69261 0.70966 0.71514 0.73852 0.74485 Alpha virt. eigenvalues -- 0.74751 0.76101 0.77023 0.77508 0.81147 Alpha virt. eigenvalues -- 0.82976 0.85068 0.85900 0.86135 0.86972 Alpha virt. eigenvalues -- 0.87386 0.89110 0.89771 0.92818 0.98073 Alpha virt. eigenvalues -- 1.02088 1.04052 1.04381 1.05159 1.05608 Alpha virt. eigenvalues -- 1.05772 1.11614 1.31420 1.49031 1.50421 Alpha virt. eigenvalues -- 1.51070 1.51501 1.52353 1.52922 1.56502 Alpha virt. eigenvalues -- 1.57666 1.61406 1.62393 1.64139 1.65443 Alpha virt. eigenvalues -- 1.66816 1.68948 1.69152 1.71922 1.74988 Alpha virt. eigenvalues -- 1.79250 1.82363 1.82987 1.83940 1.84959 Alpha virt. eigenvalues -- 1.92888 2.10139 2.27763 2.35156 2.45761 Alpha virt. eigenvalues -- 2.49283 2.88238 3.66334 3.86564 4.31620 Alpha virt. eigenvalues -- 7.37282 7.57523 7.60047 7.62686 7.68492 Alpha virt. eigenvalues -- 7.70134 7.72980 17.12231 17.12388 17.12540 Alpha virt. eigenvalues -- 17.14184 17.15975 17.16571 17.17415 17.20059 Alpha virt. eigenvalues -- 17.21332 17.22194 17.22896 17.24301 17.24733 Alpha virt. eigenvalues -- 17.26483 17.26802 17.29285 17.31011 17.31415 Alpha virt. eigenvalues -- 17.34333 17.34437 17.35693 35.32168 188.48372 Alpha virt. eigenvalues -- 188.70831 188.73135 188.76746 188.83608 188.85504 Alpha virt. eigenvalues -- 188.87275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.033907 0.035120 -0.051383 -0.000692 -0.000692 -0.051383 2 S 0.035120 16.045851 0.022290 -0.047428 0.005240 -0.001401 3 S -0.051383 0.022290 16.073528 0.033267 -0.000342 0.002763 4 S -0.000692 -0.047428 0.033267 15.776864 -0.073955 -0.000342 5 S -0.000692 0.005240 -0.000342 -0.073955 15.776865 0.033267 6 S -0.051383 -0.001401 0.002763 -0.000342 0.033267 16.073527 7 S 0.035120 -0.051256 -0.001401 0.005240 -0.047427 0.022290 8 N 0.001493 0.001932 -0.036828 0.152015 0.152014 -0.036827 9 H 0.000353 -0.000773 -0.001852 -0.064146 -0.064146 -0.001852 7 8 9 1 S 0.035120 0.001493 0.000353 2 S -0.051256 0.001932 -0.000773 3 S -0.001401 -0.036828 -0.001852 4 S 0.005240 0.152015 -0.064146 5 S -0.047427 0.152014 -0.064146 6 S 0.022290 -0.036827 -0.001852 7 S 16.045851 0.001932 -0.000773 8 N 0.001932 7.057757 0.342018 9 H -0.000773 0.342018 0.492939 Mulliken charges: 1 1 S -0.001844 2 S -0.009575 3 S -0.040042 4 S 0.219176 5 S 0.219176 6 S -0.040041 7 S -0.009576 8 N -0.635506 9 H 0.298232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.001844 2 S -0.009575 3 S -0.040042 4 S 0.219176 5 S 0.219176 6 S -0.040041 7 S -0.009576 8 N -0.337273 APT charges: 1 1 S -0.003467 2 S -0.023677 3 S -0.066923 4 S 0.305125 5 S 0.305127 6 S -0.066920 7 S -0.023679 8 N -0.566112 9 H 0.140526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.003467 2 S -0.023677 3 S -0.066923 4 S 0.305125 5 S 0.305127 6 S -0.066920 7 S -0.023679 8 N -0.425586 Electronic spatial extent (au): = 2676.3879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 1.5945 Z= 0.8771 Tot= 1.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.2178 YY= -95.7045 ZZ= -98.6333 XY= -0.0068 XZ= -0.0034 YZ= 3.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3659 YY= 3.1474 ZZ= 0.2186 XY= -0.0068 XZ= -0.0034 YZ= 3.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 20.8933 ZZZ= 3.7715 XYY= -0.0202 XXY= 0.8033 XXZ= -4.0768 XZZ= -0.0081 YZZ= 7.8061 YYZ= 9.5042 XYZ= -0.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1819.4875 YYYY= -1723.0564 ZZZZ= -284.7313 XXXY= -0.0087 XXXZ= 0.0193 YYYX= -0.0847 YYYZ= 25.1040 ZZZX= -0.0138 ZZZY= 13.2257 XXYY= -602.5559 XXZZ= -336.6730 YYZZ= -310.9974 XXYZ= -6.1520 YYXZ= -0.0390 ZZXY= -0.0253 N-N= 1.065894272793D+03 E-N=-8.889212397871D+03 KE= 2.839040071960D+03 Exact polarizability: 162.702 -0.012 173.939 0.002 -1.600 89.771 Approx polarizability: 289.519 -0.053 338.727 0.005 -4.842 159.212 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 --- -2.0823 -0.0020 0.0016 0.0018 3.1714 3.6219 Low frequencies --- 78.0661 82.7076 147.8769 Diagonal vibrational polarizability: 10.7069484 18.0664454 3.7376145 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 -- 78.0660 82.7074 147.8769 Red. masses -- 29.4088 20.0077 24.5341 Frc consts -- 0.1056 0.0806 0.3161 IR Inten -- 0.0591 0.0530 1.5198 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.00 0.00 0.00 -0.25 -0.27 0.00 -0.22 0.28 2 16 -0.23 -0.26 0.35 -0.01 0.04 0.04 0.20 -0.20 -0.04 3 16 0.00 0.05 -0.05 0.35 0.02 0.26 0.25 -0.03 -0.23 4 16 0.20 -0.19 -0.36 -0.02 -0.01 -0.09 0.04 0.27 0.10 5 16 0.20 0.19 0.36 0.02 -0.01 -0.09 -0.04 0.27 0.10 6 16 0.00 -0.05 0.05 -0.35 0.02 0.26 -0.25 -0.03 -0.23 7 16 -0.23 0.26 -0.35 0.01 0.04 0.04 -0.20 -0.20 -0.04 8 7 -0.01 0.00 0.00 0.00 0.29 -0.31 0.00 0.35 0.14 9 1 -0.29 0.00 0.00 0.00 0.39 -0.36 0.00 -0.13 0.37 4 5 6 A A A Frequencies -- 150.5197 196.8986 202.4284 Red. masses -- 27.1520 23.3461 28.5723 Frc consts -- 0.3624 0.5333 0.6898 IR Inten -- 0.3348 9.1411 1.7658 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 0.00 0.00 -0.23 0.00 0.00 0.00 0.37 0.32 2 16 0.24 0.20 0.23 0.01 0.22 -0.14 0.34 0.19 -0.24 3 16 -0.08 0.30 -0.01 0.25 0.00 0.23 0.17 -0.17 0.11 4 16 -0.23 0.18 -0.21 -0.08 -0.26 -0.26 -0.04 -0.20 0.01 5 16 -0.23 -0.18 0.21 -0.08 0.26 0.26 0.04 -0.20 0.01 6 16 -0.08 -0.30 0.01 0.25 0.00 -0.23 -0.17 -0.18 0.11 7 16 0.24 -0.20 -0.23 0.01 -0.22 0.14 -0.34 0.19 -0.24 8 7 -0.26 0.00 0.00 -0.23 0.00 0.00 0.00 -0.04 -0.16 9 1 -0.34 0.00 0.00 -0.50 0.00 0.00 0.00 0.16 -0.26 7 8 9 A A A Frequencies -- 245.9483 251.4690 266.3082 Red. masses -- 29.8330 30.9623 16.0966 Frc consts -- 1.0632 1.1536 0.6726 IR Inten -- 3.1580 0.5589 7.5557 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.58 0.01 -0.05 0.00 0.00 0.00 0.08 -0.02 2 16 -0.38 -0.26 -0.05 -0.16 -0.25 -0.05 -0.03 0.02 0.02 3 16 0.21 -0.12 0.00 0.46 0.05 -0.13 0.22 0.15 -0.05 4 16 -0.09 0.06 0.07 -0.24 0.30 -0.04 0.24 -0.10 -0.07 5 16 0.09 0.06 0.07 -0.24 -0.30 0.04 -0.24 -0.10 -0.07 6 16 -0.21 -0.12 0.00 0.46 -0.05 0.13 -0.22 0.15 -0.05 7 16 0.38 -0.26 -0.05 -0.16 0.25 0.05 0.03 0.02 0.02 8 7 0.00 0.15 -0.11 -0.15 0.00 0.00 0.00 -0.48 0.45 9 1 0.00 -0.21 0.06 -0.14 0.00 0.00 0.00 -0.34 0.38 10 11 12 A A A Frequencies -- 353.4294 354.8773 379.3973 Red. masses -- 31.9132 10.1935 30.3768 Frc consts -- 2.3487 0.7564 2.5762 IR Inten -- 0.3311 1.9888 3.4008 Atom AN X Y Z X Y Z X Y Z 1 16 0.48 0.00 0.00 0.00 0.05 -0.01 0.00 0.09 -0.08 2 16 -0.31 0.35 0.01 -0.03 0.01 0.00 0.15 -0.32 -0.15 3 16 0.04 -0.35 -0.05 -0.06 -0.07 -0.01 -0.07 0.46 0.06 4 16 0.03 0.16 -0.10 0.27 -0.09 0.00 -0.08 -0.25 0.15 5 16 0.04 -0.16 0.10 -0.27 -0.09 0.00 0.08 -0.25 0.15 6 16 0.04 0.36 0.05 0.06 -0.07 -0.01 0.06 0.46 0.06 7 16 -0.30 -0.35 -0.01 0.03 0.01 0.00 -0.15 -0.32 -0.15 8 7 -0.04 0.00 0.00 0.00 0.52 0.08 0.00 0.27 -0.11 9 1 -0.03 0.00 0.00 0.00 0.73 -0.02 0.00 0.03 0.01 13 14 15 A A A Frequencies -- 404.3957 431.6466 432.7147 Red. masses -- 31.8060 18.4354 31.8992 Frc consts -- 3.0646 2.0238 3.5191 IR Inten -- 1.8034 11.8233 3.4179 Atom AN X Y Z X Y Z X Y Z 1 16 0.42 0.00 0.00 0.00 0.17 -0.16 -0.39 0.00 0.00 2 16 -0.20 0.08 -0.10 0.19 -0.21 -0.02 0.10 0.22 0.37 3 16 0.09 0.33 -0.20 -0.11 -0.06 0.23 0.16 -0.17 -0.37 4 16 -0.11 -0.36 0.23 0.11 0.23 -0.15 -0.06 -0.14 0.14 5 16 -0.11 0.36 -0.23 -0.11 0.23 -0.15 -0.06 0.14 -0.14 6 16 0.09 -0.33 0.20 0.11 -0.06 0.23 0.16 0.17 0.37 7 16 -0.20 -0.08 0.10 -0.19 -0.21 -0.02 0.10 -0.22 -0.37 8 7 0.05 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 0.00 9 1 0.06 0.00 0.00 0.00 0.58 -0.25 0.05 0.00 0.00 16 17 18 A A A Frequencies -- 441.9513 519.7449 716.3704 Red. masses -- 17.2170 1.2109 7.7855 Frc consts -- 1.9813 0.1927 2.3540 IR Inten -- 13.6669 93.7511 3.8720 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.23 0.35 0.00 0.00 -0.01 0.00 0.00 0.00 2 16 -0.20 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 0.00 3 16 -0.04 0.07 0.16 0.01 0.00 -0.03 -0.01 0.01 -0.01 4 16 0.06 0.07 -0.05 0.00 0.00 0.03 0.17 0.05 0.12 5 16 -0.06 0.07 -0.05 0.00 0.00 0.03 -0.17 0.05 0.12 6 16 0.04 0.07 0.16 -0.01 0.00 -0.03 0.01 0.01 -0.01 7 16 0.20 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 0.00 8 7 0.00 -0.12 0.04 0.00 -0.07 -0.02 0.00 -0.20 -0.51 9 1 0.00 0.61 -0.31 0.00 0.88 -0.47 0.00 -0.73 -0.27 19 20 21 A A A Frequencies -- 793.6020 1357.1015 3557.4248 Red. masses -- 10.0573 1.0793 1.0768 Frc consts -- 3.7319 1.1711 8.0291 IR Inten -- 60.6827 0.9012 46.6385 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.16 0.02 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 5 16 0.16 -0.02 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 6 16 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.73 0.00 0.00 -0.07 0.00 0.00 0.00 0.03 0.07 9 1 -0.63 0.00 0.00 1.00 0.00 0.00 0.00 -0.43 -0.90 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 16 and mass 31.97207 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 238.81540 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2517.893432556.207094677.15358 X 1.00000 -0.00073 -0.00001 Y 0.00073 0.99998 0.00553 Z 0.00000 -0.00553 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03440 0.03388 0.01852 Rotational constants (GHZ): 0.71677 0.70602 0.38586 Zero-point vibrational energy 67977.1 (Joules/Mol) 16.24691 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.32 119.00 212.76 216.56 283.29 (Kelvin) 291.25 353.86 361.81 383.16 508.51 510.59 545.87 581.83 621.04 622.58 635.87 747.80 1030.70 1141.81 1952.56 5118.33 Zero-point correction= 0.025891 (Hartree/Particle) Thermal correction to Energy= 0.036705 Thermal correction to Enthalpy= 0.037649 Thermal correction to Gibbs Free Energy= -0.012016 Sum of electronic and zero-point Energies= -2842.845840 Sum of electronic and thermal Energies= -2842.835026 Sum of electronic and thermal Enthalpies= -2842.834082 Sum of electronic and thermal Free Energies= -2842.883748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.033 35.714 104.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.313 Rotational 0.889 2.981 31.776 Vibrational 21.255 29.753 30.441 Vibration 1 0.599 1.964 3.939 Vibration 2 0.600 1.961 3.826 Vibration 3 0.617 1.905 2.699 Vibration 4 0.618 1.902 2.666 Vibration 5 0.636 1.844 2.162 Vibration 6 0.639 1.836 2.111 Vibration 7 0.660 1.769 1.759 Vibration 8 0.663 1.760 1.720 Vibration 9 0.672 1.735 1.620 Vibration 10 0.730 1.568 1.151 Vibration 11 0.731 1.565 1.144 Vibration 12 0.749 1.514 1.042 Vibration 13 0.770 1.461 0.947 Vibration 14 0.793 1.401 0.853 Vibration 15 0.794 1.399 0.850 Vibration 16 0.802 1.379 0.820 Vibration 17 0.875 1.206 0.611 Q Log10(Q) Ln(Q) Total Bot 0.336640D+06 5.527166 12.726770 Total V=0 0.273035D+18 17.436219 40.148378 Vib (Bot) 0.118158D-08 -8.927537 -20.556413 Vib (Bot) 1 0.263885D+01 0.421415 0.970344 Vib (Bot) 2 0.248897D+01 0.396019 0.911867 Vib (Bot) 3 0.137204D+01 0.137365 0.316296 Vib (Bot) 4 0.134692D+01 0.129343 0.297823 Vib (Bot) 5 0.101387D+01 0.005983 0.013777 Vib (Bot) 6 0.984098D+00 -0.006962 -0.016030 Vib (Bot) 7 0.795061D+00 -0.099600 -0.229337 Vib (Bot) 8 0.775585D+00 -0.110371 -0.254138 Vib (Bot) 9 0.727064D+00 -0.138427 -0.318740 Vib (Bot) 10 0.520861D+00 -0.283278 -0.652272 Vib (Bot) 11 0.518243D+00 -0.285466 -0.657310 Vib (Bot) 12 0.476761D+00 -0.321699 -0.740740 Vib (Bot) 13 0.439325D+00 -0.357214 -0.822516 Vib (Bot) 14 0.403142D+00 -0.394542 -0.908467 Vib (Bot) 15 0.401810D+00 -0.395979 -0.911776 Vib (Bot) 16 0.390546D+00 -0.408328 -0.940209 Vib (Bot) 17 0.310636D+00 -0.507748 -1.169133 Vib (V=0) 0.958332D+03 2.981516 6.865195 Vib (V=0) 1 0.318580D+01 0.503219 1.158704 Vib (V=0) 2 0.303869D+01 0.482687 1.111427 Vib (V=0) 3 0.196030D+01 0.292323 0.673099 Vib (V=0) 4 0.193673D+01 0.287070 0.661003 Vib (V=0) 5 0.163046D+01 0.212310 0.488862 Vib (V=0) 6 0.160383D+01 0.205159 0.472397 Vib (V=0) 7 0.143921D+01 0.158125 0.364097 Vib (V=0) 8 0.142279D+01 0.153139 0.352616 Vib (V=0) 9 0.138240D+01 0.140632 0.323818 Vib (V=0) 10 0.122201D+01 0.087074 0.200496 Vib (V=0) 11 0.122012D+01 0.086403 0.198951 Vib (V=0) 12 0.119087D+01 0.075864 0.174684 Vib (V=0) 13 0.116559D+01 0.066545 0.153225 Vib (V=0) 14 0.114228D+01 0.057772 0.133026 Vib (V=0) 15 0.114144D+01 0.057455 0.132295 Vib (V=0) 16 0.113445D+01 0.054785 0.126148 Vib (V=0) 17 0.108864D+01 0.036884 0.084928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.145060D+09 8.161549 18.792660 Rotational 0.196406D+07 6.293154 14.490522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000000744 0.000000172 2 16 -0.000000361 0.000001227 -0.000000552 3 16 0.000000624 0.000001453 -0.000001821 4 16 0.000002996 -0.000002336 0.000002952 5 16 -0.000002035 -0.000001652 0.000002915 6 16 -0.000000611 0.000001767 -0.000002046 7 16 -0.000000413 0.000001096 -0.000000270 8 7 -0.000000484 -0.000001717 -0.000002760 9 1 -0.000000013 0.000000906 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002996 RMS 0.000001606 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 --- 0.00482 0.00676 0.01454 0.02205 0.02297 Eigenvalues --- 0.03698 0.04760 0.05879 0.07492 0.07505 Eigenvalues --- 0.09460 0.12217 0.15122 0.17230 0.19790 Eigenvalues --- 0.22347 0.22682 0.23911 0.31092 0.43594 Eigenvalues --- 1.00085 Angle between quadratic step and forces= 66.64 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 -0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 Y1 -4.46069 0.00000 0.00000 0.00002 0.00002 -4.46067 Z1 0.71421 0.00000 0.00000 0.00003 0.00003 0.71424 X2 -3.23425 0.00000 0.00000 -0.00001 -0.00001 -3.23426 Y2 -2.88872 0.00000 0.00000 -0.00001 0.00000 -2.88872 Z2 -0.97846 0.00000 0.00000 0.00001 0.00001 -0.97845 X3 -4.27144 0.00000 0.00000 -0.00003 -0.00002 -4.27147 Y3 0.35251 0.00000 0.00000 0.00001 0.00001 0.35252 Z3 1.12675 0.00000 0.00000 -0.00003 -0.00004 1.12671 X4 -2.85857 0.00000 0.00000 0.00003 0.00003 -2.85853 Y4 3.62856 0.00000 0.00000 -0.00003 -0.00003 3.62852 Z4 -0.69285 0.00000 0.00000 -0.00001 -0.00001 -0.69286 X5 2.85101 0.00000 0.00000 0.00000 0.00000 2.85101 Y5 3.63445 0.00000 0.00000 0.00000 0.00000 3.63445 Z5 -0.69288 0.00000 0.00000 0.00003 0.00002 -0.69286 X6 4.27070 0.00000 0.00000 0.00003 0.00003 4.27073 Y6 0.36137 0.00000 0.00000 0.00001 0.00002 0.36138 Z6 1.12675 0.00000 0.00000 -0.00003 -0.00004 1.12671 X7 3.24027 0.00000 0.00000 -0.00003 -0.00003 3.24024 Y7 -2.88203 0.00000 0.00000 0.00002 0.00002 -2.88201 Z7 -0.97843 0.00000 0.00000 -0.00002 -0.00002 -0.97845 X8 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00457 Y8 4.40761 0.00000 0.00000 -0.00004 -0.00004 4.40758 Z8 0.53325 0.00000 0.00000 0.00003 0.00003 0.53328 X9 -0.00540 0.00000 0.00000 -0.00001 -0.00001 -0.00541 Y9 5.21978 0.00000 0.00000 0.00000 0.00000 5.21978 Z9 2.26570 0.00000 0.00000 0.00002 0.00002 2.26572 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.932542D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-28-19-1\Freq\RB3LYP\6-311G(d,p)\H1N1S7\SCAN-USER-1\19-Nov -2013\0\\# freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf= conver=9\\S7NH 6311G Frequency\\0,1\S,0.002448,-2.360497,0.377945\S,-1 .711492,-1.528645,-0.517777\S,-2.260351,0.18654,0.596249\S,-1.512689,1 .920149,-0.36664\S,1.508688,1.923267,-0.366655\S,2.259959,0.191227,0.5 96249\S,1.714675,-1.525107,-0.517762\N,-0.002421,2.332409,0.282185\H,- 0.00286,2.762187,1.198959\\Version=ES64L-G09RevD.01\State=1-A\HF=-2842 .8717314\RMSD=8.713e-10\RMSF=1.606e-06\ZeroPoint=0.0258911\Thermal=0.0 367052\Dipole=-0.0006498,0.6273185,0.3450602\DipoleDeriv=0.1945128,0.0 004017,0.0001771,0.0004017,-0.193586,-0.1701557,0.0000066,-0.0045778,- 0.0113283,-0.0381935,-0.1758281,0.0965743,-0.1573051,-0.0206734,0.1163 477,-0.0328343,-0.0102088,-0.0121655,-0.2490269,0.0225374,-0.1456391,- 0.0260316,0.1124914,0.0600147,0.0293889,0.033291,-0.0642325,0.5651838, 0.2830214,0.1239246,0.3407348,0.1922756,-0.1634595,0.3423351,0.0101152 ,0.1579165,0.5664713,-0.2822468,-0.1235848,-0.3399647,0.1909898,-0.163 712,-0.3423584,0.009414,0.1579202,-0.2490312,-0.0232842,0.1455129,0.02 52813,0.1125013,0.0603135,-0.0294562,0.0332287,-0.0642304,-0.0388865,0 .175788,-0.0968152,0.1572697,-0.0199846,0.1161474,0.0328519,-0.0101387 ,-0.0121673,-0.6836939,0.0000125,-0.0001671,0.0000163,-0.6955953,0.160 9704,0.0000635,-0.0587294,-0.3190456,-0.067336,-0.000402,0.0000174,-0. 0004025,0.3215812,-0.0164665,0.0000031,-0.0023942,0.1673329\Polar=162. 7019201,-0.012214,173.9390473,0.0016495,-1.5997934,89.7712337\PG=C01 [ X(H1N1S7)]\NImag=0\\0.10998701,0.00003417,0.07490814,0.00004498,-0.042 04541,0.07501331,-0.04586727,0.02273383,-0.03728555,0.08507108,0.01189 766,-0.02497973,0.01827812,-0.02378190,0.08574169,-0.03575270,0.019361 91,-0.04788618,0.03137540,0.02599042,0.08372370,-0.00968832,0.00804455 ,0.00431632,-0.01624729,0.01395441,0.01325586,0.05585711,0.01915856,-0 .01244574,0.00404464,0.00262222,-0.04151897,-0.03586732,-0.00016410,0. 10314545,0.00911152,0.00156058,0.01127110,0.00859191,-0.03789639,-0.05 718768,-0.03571300,0.00353845,0.08839242,0.00141620,0.00430631,-0.0006 4303,0.00110402,-0.00428646,-0.00737039,-0.01948476,-0.00373031,0.0133 0263,0.19564934,-0.00163822,-0.00159054,-0.00108896,0.00487323,-0.0234 7135,-0.00364285,-0.01234151,-0.04451098,0.03670763,0.03440700,0.09982 037,0.00185093,-0.00053703,-0.00136437,-0.00513124,0.00292036,0.013202 93,0.01011364,0.03475602,-0.05264142,0.06921829,-0.01744668,0.11375653 ,0.00142194,-0.00429982,0.00064522,0.00112627,0.00221736,0.00079708,0. 00126892,0.00413086,-0.00145270,-0.05310306,-0.00660127,-0.00734000,0. 19578702,0.00164449,-0.00159615,-0.00108760,0.00163822,0.00051792,0.00 008106,-0.00529219,0.00117316,0.00262239,0.00649075,0.00039346,0.00721 654,-0.03420883,0.09967688,-0.00184981,-0.00054078,-0.00136439,-0.0007 0448,-0.00101172,-0.00020497,-0.00074069,-0.00142194,-0.00006376,0.007 32583,0.00723166,0.01329033,-0.06918132,-0.01758935,0.11375714,-0.0096 3193,-0.00803959,-0.00432475,-0.00058207,-0.00396090,-0.00011493,0.001 96723,-0.00019968,-0.00085184,0.00126664,0.00529226,0.00074366,-0.0195 1774,0.01239367,-0.01018596,0.05585667,-0.01915290,-0.01250214,0.00403 556,0.00185504,0.00088852,0.00202705,0.00020443,-0.00024376,-0.0004536 4,-0.00413044,0.00117556,-0.00142026,0.00378107,-0.04447599,0.03473448 ,0.00006712,0.10314381,-0.00911474,0.00154160,0.01127098,0.00102907,-0 .00151050,-0.00072259,0.00085267,-0.00045176,-0.00021934,0.00144748,0. 00262533,-0.00006371,-0.01337917,0.03667984,-0.05264172,0.03570429,0.0 0361269,0.08839240,-0.04579197,-0.02277386,0.03724634,-0.02650147,0.00 575158,-0.00343081,-0.00058629,-0.00185813,-0.00102601,0.00113443,-0.0 0163707,0.00070665,0.00110480,-0.00482213,0.00512523,-0.01621264,-0.00 256945,-0.00851231,0.08496875,-0.01193840,-0.02504767,0.01835484,-0.00 581463,0.00436108,-0.00731943,0.00395826,0.00089273,-0.00151283,-0.002 21679,0.00050980,-0.00101029,0.00433829,-0.02347221,0.00293158,-0.0139 0160,-0.04155312,-0.03791407,0.02377581,0.08583529,0.03571104,0.019435 21,-0.04788356,0.00344534,-0.00731216,0.01074234,0.00011075,0.00202714 ,-0.00072259,-0.00079745,0.00007947,-0.00020498,0.00737813,-0.00362743 ,0.01320288,-0.01318021,-0.03589436,-0.05718690,-0.03142835,0.02592527 ,0.08372022,-0.00148491,-0.00000510,0.00000038,0.00226011,-0.00112332, 0.00154305,-0.01448388,-0.02022437,0.00773017,-0.11796444,-0.01104880, -0.04516880,-0.11803314,0.01086949,0.04521722,-0.01454718,0.02020630,- 0.00772672,0.00225049,0.00112826,-0.00154140,0.30988001,-0.00000488,0. 00315315,-0.00040797,-0.00349513,-0.00003772,-0.00080716,-0.00990298,- 0.00605075,-0.00135320,-0.02426678,-0.03159631,-0.02407165,0.02408779, -0.03152379,-0.02397844,0.00988426,-0.00598814,-0.00136952,0.00350000, -0.00002724,-0.00081009,0.00015937,0.15791979,-0.00000107,0.00107819,0 .00069730,-0.00142584,-0.00054809,-0.00124002,0.00715436,-0.00670461,0 .00882086,-0.08079925,-0.02503142,-0.08170997,0.08084984,-0.02486461,- 0.08170992,-0.00714009,-0.00671952,0.00882050,0.00142694,-0.00054490,- 0.00123988,-0.00023241,0.22719963,0.51211543,-0.00036075,-0.00000049,0 .00000008,-0.00036339,-0.00066843,-0.00030255,0.00139729,0.00026496,0. 00030731,-0.01001837,-0.01130561,-0.02499314,-0.01005501,0.01128651,0. 02499398,0.00140102,-0.00026116,-0.00030057,-0.00036610,0.00067079,0.0 0030214,-0.04787706,0.00003834,0.00016753,0.06624236,-0.00000047,0.000 10068,-0.00008321,-0.00063088,-0.00150144,0.00017632,0.00153913,-0.000 44115,-0.00321300,-0.00657328,-0.00072999,-0.00040700,0.00655453,-0.00 069327,-0.00035550,-0.00153554,-0.00044473,-0.00321361,0.00063326,-0.0 0149866,0.00017695,0.00003815,-0.08584899,-0.16386467,-0.00002490,0.09 105755,-0.00000016,0.00014574,0.00024581,0.00010539,0.00108996,-0.0004 2753,0.00065010,0.00007938,0.00235041,-0.00168412,0.00056581,-0.004265 35,0.00168291,0.00056915,-0.00426559,-0.00065016,0.00007800,0.00235037 ,-0.00010766,0.00108982,-0.00042755,0.00017850,-0.17440159,-0.36455429 ,-0.00017480,0.17078372,0.36899371\\-0.00000030,0.00000074,-0.00000017 ,0.00000036,-0.00000123,0.00000055,-0.00000062,-0.00000145,0.00000182, -0.00000300,0.00000234,-0.00000295,0.00000203,0.00000165,-0.00000292,0 .00000061,-0.00000177,0.00000205,0.00000041,-0.00000110,0.00000027,0.0 0000048,0.00000172,0.00000276,0.00000001,-0.00000091,-0.00000141\\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 13 minutes 39.3 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:13:56 2013.