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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: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_frequency.chk ---------------------------------------------- # freq hf/6-311g(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=4,6=6,7=101,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=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; ------------- NH3_Frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.73487 -1.24193 0.81657 H -1.36891 -2.1734 0.81641 H -1.36889 -0.77607 1.62316 H -1.36888 -0.77618 0.00985 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 7 0 -1.734870 -1.241932 0.816566 2 1 0 -1.368911 -2.173404 0.816412 3 1 0 -1.368894 -0.776068 1.623164 4 1 0 -1.368878 -0.776176 0.009845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000783 0.000000 3 H 1.000784 1.613504 0.000000 4 H 1.000838 1.613318 1.613319 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.3090708 307.2338429 192.6452750 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0877986058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1090175. SCF Done: E(RHF) = -56.2103968037 A.U. after 10 cycles Convg = 0.8368D-08 -V/T = 1.9993 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=1067926. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 5.17D-15 3.33D-08 XBig12= 1.89D+00 7.18D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.17D-15 3.33D-08 XBig12= 9.71D-02 1.84D-01. 3 vectors produced by pass 2 Test12= 5.17D-15 3.33D-08 XBig12= 1.10D-02 5.05D-02. 3 vectors produced by pass 3 Test12= 5.17D-15 3.33D-08 XBig12= 5.37D-04 8.37D-03. 3 vectors produced by pass 4 Test12= 5.17D-15 3.33D-08 XBig12= 1.04D-05 1.79D-03. 3 vectors produced by pass 5 Test12= 5.17D-15 3.33D-08 XBig12= 1.10D-07 1.62D-04. 3 vectors produced by pass 6 Test12= 5.17D-15 3.33D-08 XBig12= 6.96D-10 1.04D-05. 3 vectors produced by pass 7 Test12= 5.17D-15 3.33D-08 XBig12= 6.05D-12 8.31D-07. 1 vectors produced by pass 8 Test12= 5.17D-15 3.33D-08 XBig12= 3.33D-14 6.48D-08. Inverted reduced A of dimension 25 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1068010. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.03D-15 6.67D-09 XBig12= 3.11D-02 7.00D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.03D-15 6.67D-09 XBig12= 2.49D-03 2.25D-02. 9 vectors produced by pass 2 Test12= 1.03D-15 6.67D-09 XBig12= 1.43D-04 7.80D-03. 9 vectors produced by pass 3 Test12= 1.03D-15 6.67D-09 XBig12= 4.11D-06 8.97D-04. 9 vectors produced by pass 4 Test12= 1.03D-15 6.67D-09 XBig12= 2.64D-08 7.28D-05. 9 vectors produced by pass 5 Test12= 1.03D-15 6.67D-09 XBig12= 1.37D-10 4.05D-06. 4 vectors produced by pass 6 Test12= 1.03D-15 6.67D-09 XBig12= 7.41D-13 3.80D-07. 1 vectors produced by pass 7 Test12= 1.03D-15 6.67D-09 XBig12= 9.61D-16 1.25D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 8.89 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 -- -15.52381 -1.14011 -0.62771 -0.62762 -0.42122 Alpha virt. eigenvalues -- 0.15809 0.23094 0.23095 0.52293 0.52300 Alpha virt. eigenvalues -- 0.66687 0.82007 0.95957 0.95957 1.11428 Alpha virt. eigenvalues -- 1.35941 1.35956 1.80524 1.83766 1.90788 Alpha virt. eigenvalues -- 1.90797 2.19511 2.19523 2.44896 2.66798 Alpha virt. eigenvalues -- 2.66816 2.84785 3.01256 3.01262 3.16762 Alpha virt. eigenvalues -- 3.47570 3.47578 4.41467 5.26827 5.26864 Alpha virt. eigenvalues -- 37.07366 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.405573 0.386317 0.386317 0.386298 2 H 0.386317 0.492284 -0.033382 -0.033401 3 H 0.386317 -0.033382 0.492284 -0.033401 4 H 0.386298 -0.033401 -0.033401 0.492362 Mulliken atomic charges: 1 1 N -0.564506 2 H 0.188182 3 H 0.188182 4 H 0.188142 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.468098 2 H 0.156051 3 H 0.156051 4 H 0.155996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7261 Y= 0.0001 Z= -0.0002 Tot= 1.7261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4719 YY= -6.0453 ZZ= -6.0460 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6175 YY= 2.8091 ZZ= 2.8084 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.3892 YYY= 21.6615 ZZZ= -14.8100 XYY= 13.3419 XXY= 17.9729 XXZ= -11.8171 XZZ= 11.8315 YZZ= 8.3709 YYZ= -4.9378 XYZ= -1.7514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.6260 YYYY= -60.9134 ZZZZ= -33.4362 XXXY= -72.5146 XXXZ= 47.6777 YYYX= -42.0305 YYYZ= 17.6905 ZZZX= 27.1030 ZZZY= 20.5041 XXYY= -44.3079 XXZZ= -31.6377 YYZZ= -18.5807 XXYZ= 14.6769 YYXZ= 10.8963 ZZXY= -15.7601 N-N= 1.208779860576D+01 E-N=-1.561626297577D+02 KE= 5.624718253015D+01 Exact polarizability: 7.381 0.000 9.645 0.000 0.000 9.645 Approx polarizability: 6.052 0.000 7.960 0.000 0.000 7.959 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 --- -53.5003 -51.9889 -49.2705 0.0010 0.0011 0.0013 Low frequencies --- 1146.8489 1801.8849 1802.1185 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 -- 1146.8488 1801.8849 1802.1185 Red. masses -- 1.1813 1.0668 1.0668 Frc consts -- 0.9154 2.0408 2.0413 IR Inten -- 205.4494 21.5738 21.5606 Raman Activ -- 2.1095 6.2386 6.2460 Depolar (P) -- 0.0409 0.7500 0.7500 Depolar (U) -- 0.0785 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.03 -0.06 0.00 0.06 0.03 2 1 -0.54 -0.21 0.00 0.12 0.07 0.66 0.21 0.12 -0.38 3 1 -0.54 0.10 0.18 0.12 -0.61 0.27 -0.21 -0.27 0.30 4 1 -0.54 0.10 -0.18 -0.25 0.07 -0.12 0.00 -0.66 -0.38 4 5 6 A A A Frequencies -- 3688.5960 3809.8621 3810.4187 Red. masses -- 1.0262 1.0909 1.0909 Frc consts -- 8.2265 9.3291 9.3321 IR Inten -- 0.0156 0.5149 0.5227 Raman Activ -- 110.0562 51.4986 51.4670 Depolar (P) -- 0.0702 0.7500 0.7500 Depolar (U) -- 0.1311 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 0.17 -0.55 0.00 -0.14 0.38 0.02 0.25 -0.66 0.01 3 1 0.17 0.27 0.48 -0.15 -0.21 -0.33 -0.25 -0.32 -0.57 4 1 0.17 0.28 -0.48 0.29 0.38 -0.66 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.87272 5.87416 9.36821 X 0.00001 -0.00012 1.00000 Y 0.86538 -0.50112 -0.00007 Z 0.50112 0.86538 0.00010 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.74849 14.74488 9.24550 Rotational constants (GHZ): 307.30907 307.23384 192.64527 Zero-point vibrational energy 96058.5 (Joules/Mol) 22.95853 (Kcal/Mol) Vibrational temperatures: 1650.06 2592.51 2592.84 5307.06 5481.53 (Kelvin) 5482.34 Zero-point correction= 0.036587 (Hartree/Particle) Thermal correction to Energy= 0.039443 Thermal correction to Enthalpy= 0.040387 Thermal correction to Gibbs Free Energy= 0.017560 Sum of electronic and zero-point Energies= -56.173810 Sum of electronic and thermal Energies= -56.170954 Sum of electronic and thermal Enthalpies= -56.170010 Sum of electronic and thermal Free Energies= -56.192837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.751 6.254 48.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.544 Vibrational 22.973 0.293 0.058 Q Log10(Q) Ln(Q) Total Bot 0.837285D-08 -8.077127 -18.598271 Total V=0 0.564386D+09 8.751576 20.151249 Vib (Bot) 0.148991D-16 -16.826839 -38.745229 Vib (V=0) 0.100430D+01 0.001864 0.004291 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203501D+03 2.308567 5.315673 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000154780 0.000042793 -0.000072608 2 1 0.000062805 -0.000193782 0.000028743 3 1 0.000062466 0.000071563 0.000181457 4 1 0.000029509 0.000079427 -0.000137592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193782 RMS 0.000108567 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.24963 Y1 -0.00003 0.73369 Z1 0.00005 0.00016 0.73350 X2 -0.08321 0.19223 0.00001 0.07801 Y2 0.13241 -0.41644 -0.00006 -0.15323 0.45366 Z2 0.00001 -0.00006 -0.07267 -0.00002 0.00004 X3 -0.08321 -0.09613 -0.16648 0.00259 0.01041 Y3 -0.06621 -0.15866 -0.14888 -0.01950 -0.01860 Z3 -0.11467 -0.14888 -0.33045 -0.00076 0.00250 X4 -0.08321 -0.09608 0.16641 0.00260 0.01041 Y4 -0.06617 -0.15859 0.14877 -0.01950 -0.01862 Z4 0.11461 0.14877 -0.33038 0.00077 -0.00249 Z2 X3 Y3 Z3 X4 Z2 0.06846 X3 0.01651 0.07802 Y3 -0.03837 0.07663 0.16479 Z3 0.00211 0.13270 0.16682 0.35732 X4 -0.01650 0.00260 0.00908 -0.01727 0.07801 Y4 0.03838 0.00908 0.01247 -0.02043 0.07658 Z4 0.00210 0.01727 0.02043 -0.02898 -0.13264 Y4 Z4 Y4 0.16474 Z4 -0.16672 0.35726 ITU= 0 Eigenvalues --- 0.10940 0.15628 0.15631 0.62373 0.98802 Eigenvalues --- 0.98843 Angle between quadratic step and forces= 33.35 degrees. Linear search not attempted -- first point. TrRot= 0.000041 -0.000003 0.000005 -0.000004 -0.000014 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27843 -0.00015 0.00000 0.00000 0.00000 -3.27843 Y1 -2.34691 0.00004 0.00000 0.00005 0.00007 -2.34684 Z1 1.54309 -0.00007 0.00000 -0.00008 -0.00013 1.54296 X2 -2.58687 0.00006 0.00000 0.00004 0.00002 -2.58685 Y2 -4.10714 -0.00019 0.00000 -0.00036 -0.00035 -4.10748 Z2 1.54280 0.00003 0.00000 0.00019 0.00016 1.54295 X3 -2.58683 0.00006 0.00000 0.00003 0.00002 -2.58681 Y3 -1.46656 0.00007 0.00000 0.00002 0.00003 -1.46652 Z3 3.06734 0.00018 0.00000 0.00041 0.00038 3.06771 X4 -2.58680 0.00003 0.00000 -0.00007 -0.00004 -2.58684 Y4 -1.46676 0.00008 0.00000 0.00022 0.00024 -1.46652 Z4 0.01860 -0.00014 0.00000 -0.00038 -0.00041 0.01819 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.159081D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# fr eq hf/6-311g(d,p) nosymm geom=connectivity||NH3_Frequency||0,1|N,-1.73 487,-1.241932,0.816566|H,-1.368911,-2.173404,0.816412|H,-1.368894,-0.7 76068,1.623164|H,-1.368878,-0.776176,0.009845||Version=EM64W-G09RevC.0 1|HF=-56.2103968|RMSD=8.368e-009|RMSF=1.086e-004|ZeroPoint=0.0365868|T hermal=0.0394428|Dipole=0.679101,0.0000373,-0.0000785|DipoleDeriv=-0.6 854574,0.0000198,-0.0000268,0.0000008,-0.3594384,-0.0000349,0.0000052, -0.0000349,-0.3593972,0.2284976,0.1630368,-0.0000117,0.0855889,0.06289 9,0.0000212,0.0000043,-0.000027,0.176756,0.228493,-0.0815106,-0.141202 4,-0.0428001,0.1482915,-0.0493243,-0.0741222,-0.0492769,0.0913677,0.22 84668,-0.0815461,0.1412409,-0.0427896,0.1482479,0.049338,0.0741128,0.0 493389,0.0912735|Polar=7.3812247,0.000285,9.6448939,-0.0004382,0.00025 28,9.6446138|PolarDeriv=-2.4388057,-0.0007005,-4.4367116,0.0010788,-0. 0002407,-4.4365206,-0.0000938,-3.8577911,3.2856775,-0.0001057,0.001136 9,-3.2875495,0.0000548,-0.0001057,0.0006328,-3.857751,-3.2878517,0.002 9212,0.8127706,-1.867478,2.3397505,-0.00035,0.0002937,0.6178993,-0.575 5481,2.0930052,-7.2296579,0.0000079,-0.0005878,-0.2087159,-0.0002176,0 .0002862,-0.0008393,0.4785728,-1.3189923,-0.0009533,0.8128523,0.934082 1,1.0486291,1.6171688,0.7457552,1.9090873,0.287994,0.8823457,1.9722361 ,0.6993074,2.0912957,1.7484181,0.4983817,0.699031,1.1296347,1.689346,2 .3033447,5.3112077,0.8131828,0.9340963,1.048332,-1.6178976,-0.7458081, 1.909534,0.2876479,0.8824402,1.9717443,-0.6992096,-2.0918449,1.7478473 ,-0.4982189,-0.6992116,-1.1294282,1.6898322,2.3034993,-5.3131756|Hyper Polar=13.5174726,-0.0000761,12.4251526,-18.3146606,0.0003635,0.0000881 ,-0.0022637,12.4255244,18.3194213,-0.0068721|PG=C01 [X(H3N1)]|NImag=0| |0.24962993,-0.00002629,0.73369437,0.00005343,0.00016485,0.73350072,-0 .08320710,0.19223331,0.00001080,0.07801335,0.13240843,-0.41644293,-0.0 0005556,-0.15323358,0.45365965,0.00000906,-0.00005764,-0.07267282,-0.0 0001728,0.00004477,0.06845859,-0.08321287,-0.09612841,-0.16647758,0.00 259265,0.01041132,0.01650959,0.07801879,-0.06621443,-0.15866138,-0.148 88134,-0.01950418,-0.01859846,-0.03836586,0.07663455,0.16479481,-0.114 66866,-0.14887992,-0.33044632,-0.00076163,0.00249753,0.00210991,0.1327 0029,0.16681507,0.35731570,-0.08320996,-0.09607861,0.16641335,0.002601 10,0.01041383,-0.01650137,0.00260143,0.00908406,-0.01727001,0.07800743 ,-0.06616771,-0.15859005,0.14877204,-0.01949555,-0.01861825,0.03837874 ,0.00908254,0.01246503,-0.02043269,0.07658073,0.16474327,0.11460616,0. 14877270,-0.33038158,0.00076811,-0.00248674,0.00210432,0.01726769,0.02 043213,-0.02897929,-0.13264197,-0.16671809,0.35725654||0.00015478,-0.0 0004279,0.00007261,-0.00006280,0.00019378,-0.00002874,-0.00006247,-0.0 0007156,-0.00018146,-0.00002951,-0.00007943,0.00013759|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 16:32:57 2013.