Entering Link 1 = C:\G09W\l1.exe PID= 1368. 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. 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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 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ms408\Desktop\hcn_freq.chk ------------------------------------ # freq b3lyp/3-21g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.65647 C 0. 0. -0.5045 H 0. 0. -1.56825 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 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.160970 0.000000 3 H 2.224721 1.063751 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0314245 44.0314245 Standard basis: 3-21G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 20 basis functions, 33 primitive gaussians, 20 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7936726910 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 20 RedAO= T NBF= 12 0 4 4 NBsUse= 20 1.00D-06 NBFU= 12 0 4 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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=924003. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.9076293221 A.U. after 11 cycles Convg = 0.3125D-08 -V/T = 2.0084 Range of M.O.s used for correlation: 1 20 NBasis= 20 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 20 NOA= 7 NOB= 7 NVA= 13 NVB= 13 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111 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=823299. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5. 9 vectors produced by pass 0 Test12= 7.58D-16 8.33D-09 XBig12= 2.22D+01 3.05D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.58D-16 8.33D-09 XBig12= 1.01D+01 1.58D+00. 9 vectors produced by pass 2 Test12= 7.58D-16 8.33D-09 XBig12= 1.02D-01 1.53D-01. 9 vectors produced by pass 3 Test12= 7.58D-16 8.33D-09 XBig12= 2.91D-05 2.35D-03. 9 vectors produced by pass 4 Test12= 7.58D-16 8.33D-09 XBig12= 1.18D-08 4.12D-05. 4 vectors produced by pass 5 Test12= 7.58D-16 8.33D-09 XBig12= 3.68D-12 8.07D-07. 1 vectors produced by pass 6 Test12= 7.58D-16 8.33D-09 XBig12= 7.50D-16 1.10D-08. Inverted reduced A of dimension 50 with in-core refinement. Isotropic polarizability for W= 0.000000 10.19 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. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.27901 -10.17921 -0.94327 -0.60329 -0.36659 Alpha occ. eigenvalues -- -0.36327 -0.36327 Alpha virt. eigenvalues -- 0.02875 0.02875 0.10097 0.36576 0.69450 Alpha virt. eigenvalues -- 0.69450 0.85079 1.00632 1.13604 1.13604 Alpha virt. eigenvalues -- 1.21425 1.26845 2.68521 Condensed to atoms (all electrons): 1 2 3 1 N 6.676339 0.753563 -0.040049 2 C 0.753563 4.863166 0.304095 3 H -0.040049 0.304095 0.425275 Mulliken atomic charges: 1 1 N -0.389854 2 C 0.079175 3 H 0.310679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.389854 2 C 0.389854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.133497 2 C -0.133586 3 H 0.267083 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.133497 2 C 0.133497 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 49.3367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7221 Tot= 2.7221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3635 YY= -11.3635 ZZ= -9.9947 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4563 YY= -0.4563 ZZ= 0.9125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.2928 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8668 YYYY= -9.8668 ZZZZ= -34.2770 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2889 XXZZ= -8.4685 YYZZ= -8.4685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.379367269102D+01 E-N=-2.640246357934D+02 KE= 9.213023387985D+01 Symmetry A1 KE= 8.654364032408D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.793296777887D+00 Symmetry B2 KE= 2.793296777887D+00 Exact polarizability: 6.159 0.000 6.159 0.000 0.000 18.249 Approx polarizability: 7.091 0.000 7.091 0.000 0.000 38.729 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0003 0.0016 5.3964 5.3964 900.9087 Low frequencies --- 900.9087 2175.2002 3496.2334 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 PI PI SG Frequencies -- 900.9085 900.9085 2175.2002 Red. masses -- 1.3390 1.3390 5.1717 Frc consts -- 0.6403 0.6403 14.4173 IR Inten -- 55.8470 55.8470 0.4095 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.42 2 6 -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.42 3 1 0.99 0.01 0.00 -0.01 0.99 0.00 0.00 0.00 -0.81 4 SG Frequencies -- 3496.2334 Red. masses -- 1.1869 Frc consts -- 8.5477 IR Inten -- 56.7211 Atom AN X Y Z 1 7 0.00 0.00 -0.03 2 6 0.00 0.00 0.12 3 1 0.00 0.00 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.98757 40.98757 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.11317 Rotational constant (GHZ): 44.031424 Zero-point vibrational energy 44700.0 (Joules/Mol) 10.68355 (Kcal/Mol) Vibrational temperatures: 1296.20 1296.20 3129.62 5030.29 (Kelvin) Zero-point correction= 0.017025 (Hartree/Particle) Thermal correction to Energy= 0.019494 Thermal correction to Enthalpy= 0.020438 Thermal correction to Gibbs Free Energy= -0.002330 Sum of electronic and zero-point Energies= -92.890604 Sum of electronic and thermal Energies= -92.888136 Sum of electronic and thermal Enthalpies= -92.887191 Sum of electronic and thermal Free Energies= -92.909959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.232 5.972 47.918 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.823 Vibrational 10.751 1.004 0.279 Q Log10(Q) Ln(Q) Total Bot 0.117897D+02 1.071502 2.467225 Total V=0 0.799076D+09 8.902588 20.498966 Vib (Bot) 0.151439D-07 -7.819762 -18.005666 Vib (V=0) 0.102642D+01 0.011324 0.026075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.141091D+03 2.149500 4.949406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000700 2 6 0.000000000 0.000000000 -0.000077968 3 1 0.000000000 0.000000000 0.000078668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078668 RMS 0.000036921 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 0.01891 Y1 0.00000 0.01891 Z1 0.00000 0.00000 1.25987 X2 -0.03959 0.00000 0.00000 0.08291 Y2 0.00000 -0.03959 0.00000 0.00000 0.08291 Z2 0.00000 0.00000 -1.27816 0.00000 0.00000 X3 0.02068 0.00000 0.00000 -0.04332 0.00000 Y3 0.00000 0.02068 0.00000 0.00000 -0.04332 Z3 0.00000 0.00000 0.01829 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 1.70891 X3 0.00000 0.02263 Y3 0.00000 0.00000 0.02263 Z3 -0.43075 0.00000 0.00000 0.41246 ITU= 0 Eigenvalues --- 0.10346 0.10346 0.48704 2.82958 Angle between quadratic step and forces= 35.76 degrees. ClnCor: largest displacement from symmetrization is 5.21D-15 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 -0.000033 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.24054 0.00000 0.00000 -0.00003 -0.00007 1.24048 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.95337 -0.00008 0.00000 -0.00003 -0.00006 -0.95344 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.96357 0.00008 0.00000 0.00016 0.00013 -2.96344 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-7.508966D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP64|Freq|RB3LYP|3-21G|C1H1N1|MS408|06-Dec-2012|0||# fr eq b3lyp/3-21g geom=connectivity||Title Card Required||0,1|N,0.,0.,0.6 56467|C,0.,0.,-0.504503|H,0.,0.,-1.568254||Version=EM64W-G09RevC.01|St ate=1-SG|HF=-92.9076293|RMSD=3.125e-009|RMSF=3.692e-005|ZeroPoint=0.01 70253|Thermal=0.0194937|Dipole=0.,0.,-1.0709485|DipoleDeriv=-0.2258447 ,0.,0.,0.,-0.2258447,0.,0.,0.,0.0511982,-0.0604406,0.,0.,0.,-0.0604406 ,0.,0.,0.,-0.2798769,0.2862853,0.,0.,0.,0.2862853,0.,0.,0.,0.2286787|P olar=6.1592835,0.,6.1592835,0.,0.,18.248786|PG=C*V [C*(H1C1N1)]|NImag= 0||0.01891104,0.,0.01891104,0.,0.,1.25987013,-0.03959411,0.,0.,0.08290 957,0.,-0.03959411,0.,0.,0.08290957,0.,0.,-1.27815731,0.,0.,1.70890912 ,0.02068308,0.,0.,-0.04331546,0.,0.,0.02263238,0.,0.02068308,0.,0.,-0. 04331546,0.,0.,0.02263238,0.,0.,0.01828718,0.,0.,-0.43075181,0.,0.,0.4 1246463||0.,0.,0.00000070,0.,0.,0.00007797,0.,0.,-0.00007867|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:48:15 2012.