Entering Link 1 = C:\G09W\l1.exe PID= 1012. 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: EM64W-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\yl9210\Desktop\COMPUT\NH3_FRE_631GDP.chk --------------------------------------------- # freq hf/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=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; ------------ NH3FREQUENCY ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.52876 0.18389 0. H 0.89238 0.6499 -0.80742 H 0.89238 0.6499 0.80742 H 0.89237 -0.74842 0. 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 0.528755 0.183894 0.000000 2 1 0 0.892377 0.649902 -0.807423 3 1 0 0.892377 0.649902 0.807423 4 1 0 0.892374 -0.748417 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 307.6874673 307.6245955 192.3203784 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883665227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=949573. SCF Done: E(RHF) = -56.1955445440 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=928787. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 7.86D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-13 3.49D-07. Inverted reduced A of dimension 24 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=928871. 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= 8.33D-16 6.67D-09 XBig12= 3.22D-02 8.97D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 2.15D-03 2.43D-02. 9 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 8.64D-05 4.87D-03. 9 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.40D-06 4.78D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 4.79D-09 2.65D-05. 9 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.85D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 8.33D-16 6.67D-09 XBig12= 5.65D-14 8.89D-08. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 7.96 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 -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69631 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63845 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358079 0.358079 0.358070 2 H 0.358079 0.435673 -0.028904 -0.028922 3 H 0.358079 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 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 -0.486054 2 H 0.162035 3 H 0.162035 4 H 0.161985 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): = 39.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= -0.0002 Z= 0.0000 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4761 YY= -6.0281 ZZ= -6.0271 XY= 0.3378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2990 YY= 0.1490 ZZ= 0.1500 XY= 0.3378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9496 YYY= -4.2035 ZZZ= 0.0000 XYY= -2.8678 XXY= -1.1910 XXZ= 0.0000 XZZ= -2.9291 YZZ= -0.2299 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8691 YYYY= -11.0137 ZZZZ= -9.1443 XXXY= -2.3810 XXXZ= 0.0000 YYYX= -2.4899 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6954 XXZZ= -4.4757 YYZZ= -2.9292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3466 N-N= 1.208836652271D+01 E-N=-1.559889657275D+02 KE= 5.610845577255D+01 Exact polarizability: 5.504 -0.001 9.189 0.000 0.000 9.189 Approx polarizability: 4.577 -0.001 7.388 0.000 0.000 7.389 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 --- -53.0466 -51.3854 -49.2184 -0.0016 0.0005 0.0012 Low frequencies --- 1141.4441 1810.4316 1810.6377 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 -- 1141.4440 1810.4316 1810.6377 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9072 2.0608 2.0612 IR Inten -- 217.2134 20.7293 20.7231 Raman Activ -- 8.7573 9.9382 9.9424 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2344 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 0.07 0.00 0.00 0.00 0.07 2 1 -0.54 0.10 -0.18 -0.12 -0.54 -0.39 0.21 -0.39 -0.09 3 1 -0.54 0.10 0.18 -0.12 -0.54 0.39 -0.21 0.39 -0.09 4 1 -0.54 -0.20 0.00 0.24 0.14 0.00 0.00 0.00 -0.76 4 5 6 A A A Frequencies -- 3706.6610 3843.8311 3844.3683 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.3040 9.4974 9.5003 IR Inten -- 0.1501 0.7529 0.7615 Raman Activ -- 118.2016 55.8958 55.8634 Depolar (P) -- 0.0710 0.7500 0.7500 Depolar (U) -- 0.1326 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 0.08 0.00 0.00 0.00 0.08 2 1 0.17 0.27 -0.48 -0.14 -0.18 0.34 0.25 0.34 -0.57 3 1 0.17 0.27 0.48 -0.14 -0.18 -0.34 -0.25 -0.34 -0.57 4 1 0.17 -0.55 0.00 0.29 -0.76 0.00 0.00 0.00 0.02 ------------------- - 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 -- 5.86550 5.86670 9.38404 X 0.00000 -0.00009 1.00000 Y 0.00000 1.00000 0.00009 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76665 14.76363 9.22991 Rotational constants (GHZ): 307.68747 307.62460 192.32038 Zero-point vibrational energy 96642.6 (Joules/Mol) 23.09813 (Kcal/Mol) Vibrational temperatures: 1642.28 2604.80 2605.10 5333.05 5530.41 (Kelvin) 5531.18 Zero-point correction= 0.036809 (Hartree/Particle) Thermal correction to Energy= 0.039666 Thermal correction to Enthalpy= 0.040610 Thermal correction to Gibbs Free Energy= 0.017783 Sum of electronic and zero-point Energies= -56.158735 Sum of electronic and thermal Energies= -56.155879 Sum of electronic and thermal Enthalpies= -56.154935 Sum of electronic and thermal Free Energies= -56.177762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.891 6.257 48.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.543 Vibrational 23.113 0.295 0.059 Q Log10(Q) Ln(Q) Total Bot 0.661327D-08 -8.179584 -18.834188 Total V=0 0.564208D+09 8.751439 20.150934 Vib (Bot) 0.117728D-16 -16.929120 -38.980739 Vib (V=0) 0.100439D+01 0.001903 0.004383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203419D+03 2.308391 5.315266 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000157055 -0.000078462 0.000000000 2 1 0.000062559 0.000116625 -0.000152379 3 1 0.000062559 0.000116625 0.000152379 4 1 0.000031937 -0.000154788 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157055 RMS 0.000106954 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 0.24717 Y1 0.00007 0.74719 Z1 0.00000 0.00000 0.74755 X2 -0.08239 -0.09720 0.16838 0.07795 Y2 -0.06634 -0.16126 0.15211 0.07735 0.16719 Z2 0.11492 0.15212 -0.33703 -0.13400 -0.16978 X3 -0.08239 -0.09720 -0.16838 0.00222 0.00884 Y3 -0.06634 -0.16126 -0.15211 0.00884 0.01233 Z3 -0.11492 -0.15212 -0.33703 -0.01782 -0.02112 X4 -0.08239 0.19434 0.00000 0.00223 -0.01985 Y4 0.13261 -0.42467 0.00000 0.01101 -0.01826 Z4 0.00000 0.00000 -0.07349 -0.01656 0.03878 Z2 X3 Y3 Z3 X4 Z2 0.36333 X3 0.01782 0.07795 Y3 0.02112 0.07735 0.16719 Z3 -0.02843 0.13400 0.16978 0.36333 X4 0.00126 0.00223 -0.01985 -0.00126 0.07793 Y4 -0.00346 0.01101 -0.01826 0.00346 -0.15464 Z4 0.00213 0.01656 -0.03878 0.00213 0.00000 Y4 Z4 Y4 0.46119 Z4 0.00000 0.06922 ITU= 0 Eigenvalues --- 0.10881 0.15796 0.15798 0.62733 1.00640 Eigenvalues --- 1.00679 Angle between quadratic step and forces= 30.51 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000057 0.000000 0.000007 0.000000 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.99920 -0.00016 0.00000 -0.00003 -0.00004 0.99916 Y1 0.34751 -0.00008 0.00000 -0.00009 -0.00013 0.34738 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.68635 0.00006 0.00000 0.00005 0.00003 1.68638 Y2 1.22814 0.00012 0.00000 0.00031 0.00028 1.22842 Z2 -1.52581 -0.00015 0.00000 -0.00022 -0.00022 -1.52602 X3 1.68635 0.00006 0.00000 0.00005 0.00003 1.68638 Y3 1.22814 0.00012 0.00000 0.00031 0.00028 1.22842 Z3 1.52581 0.00015 0.00000 0.00022 0.00022 1.52602 X4 1.68634 0.00003 0.00000 -0.00003 -0.00002 1.68632 Y4 -1.41430 -0.00015 0.00000 -0.00040 -0.00043 -1.41474 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.087123D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-137|Freq|RHF|6-31G(d,p)|H3N1|YL9210|20-Nov-2012|0||# fre q hf/6-31g(d,p) nosymm geom=connectivity||NH3FREQUENCY||0,1|N,0.528755 ,0.183894,0.|H,0.892377,0.649902,-0.807423|H,0.892377,0.649902,0.80742 3|H,0.892374,-0.748417,0.||Version=EM64W-G09RevC.01|HF=-56.1955445|RMS D=2.452e-009|RMSF=1.070e-004|ZeroPoint=0.0368092|Thermal=0.0396656|Dip ole=0.7233359,-0.0000887,0.|DipoleDeriv=-0.7099904,-0.0000274,0.,0.000 0008,-0.3740397,0.,0.,0.,-0.3741325,0.2366715,-0.0882268,0.152789,-0.0 412307,0.1516055,0.0465523,0.0714163,0.0465851,0.0978268,0.2366715,-0. 0882268,-0.152789,-0.0412307,0.1516055,-0.0465523,-0.0714163,-0.046585 1,0.0978268,0.2366475,0.1764811,0.,0.0824605,0.0708287,0.,0.,0.,0.1784 79|Polar=5.5036967,-0.000595,9.1886566,0.,0.,9.1890412|PolarDeriv=-4.8 349933,0.0008961,-4.6909057,0.,0.,-4.6917184,-0.0000325,-4.0749393,3.6 377149,0.,0.,-3.6344444,0.,0.,0.,-4.0749366,-3.6335217,0.,1.6116138,1. 2267922,1.0910537,-2.1252393,-0.8183738,2.0366258,0.1449216,1.1386338, 1.9883145,-0.3802533,-2.2119817,1.857656,-0.251103,-0.3804149,-1.11931 35,1.5779103,2.4884803,-5.5446786,1.6116138,1.2267922,1.0910537,2.1252 393,0.8183738,2.0366258,0.1449216,1.1386338,1.9883145,0.3802533,2.2119 817,1.857656,0.251103,0.3804149,1.1193135,1.5779103,2.4884803,5.544678 6,1.6117657,-2.4544804,2.5087984,0.,0.,0.6184668,-0.2898107,1.7976717, -7.6143439,0.,0.,-0.0808676,0.,0.,0.,0.919116,-1.3434389,0.|HyperPolar =4.0167511,-0.0002084,15.3162679,-22.1143423,0.,0.,0.,15.3182766,22.10 37883,0.|PG=CS [SG(H1N1),X(H2)]|NImag=0||0.24717455,0.00006875,0.74719 104,0.,0.,0.74754764,-0.08239444,-0.09720280,0.16837993,0.07794893,-0. 06633745,-0.16126078,0.15211472,0.07734640,0.16718965,0.11491611,0.152 11632,-0.33702868,-0.13399847,-0.16977573,0.36332583,-0.08239444,-0.09 720280,-0.16837993,0.00221916,0.00884157,0.01782299,0.07794893,-0.0663 3745,-0.16126078,-0.15211472,0.00884157,0.01232898,0.02112272,0.077346 40,0.16718965,-0.11491611,-0.15211632,-0.33702868,-0.01782299,-0.02112 272,-0.02843112,0.13399847,0.16977573,0.36332583,-0.08238567,0.1943368 4,0.,0.00222635,-0.01985051,0.00125937,0.00222635,-0.01985051,-0.00125 937,0.07793297,0.13260615,-0.42466948,0.,0.01101483,-0.01825785,-0.003 46331,0.01101483,-0.01825785,0.00346331,-0.15463582,0.46118519,0.,0.,- 0.07349028,-0.01655847,0.03878373,0.00213398,0.01655847,-0.03878373,0. 00213398,0.,0.,0.06922232||0.00015706,0.00007846,0.,-0.00006256,-0.000 11662,0.00015238,-0.00006256,-0.00011662,-0.00015238,-0.00003194,0.000 15479,0.|||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 17:40:18 2012.