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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 B.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: IA32W-G09RevB.01 12-Aug-2010 30-Oct-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\NNO_Freq.chk ---------------------------------------- # freq b3lyp/6-311g(d) 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=4,6=6,7=1,11=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; ------------- NNO frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -1.19838 N 0. 0. -0.07212 O 0. 0. 1.11169 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 -1.198379 2 7 0 0.000000 0.000000 -0.072124 3 8 0 0.000000 0.000000 1.111690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.126255 0.000000 3 O 2.310069 1.183814 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] 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 -1.198379 2 7 0 0.000000 0.000000 -0.072124 3 8 0 0.000000 0.000000 1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6502197 12.6502197 Standard basis: 6-311G(d) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8836634095 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 27 3 12 12 NBsUse= 54 1.00D-06 NBFU= 27 3 12 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.01D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (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=2291946. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.713284354 A.U. after 13 cycles Convg = 0.1448D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 54 NOA= 11 NOB= 11 NVA= 43 NVB= 43 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=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=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=2187911. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5. 9 vectors produced by pass 0 Test12= 3.94D-15 8.33D-09 XBig12= 5.09D+01 4.88D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.94D-15 8.33D-09 XBig12= 2.84D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.94D-15 8.33D-09 XBig12= 3.63D-01 1.68D-01. 9 vectors produced by pass 3 Test12= 3.94D-15 8.33D-09 XBig12= 6.29D-03 2.75D-02. 9 vectors produced by pass 4 Test12= 3.94D-15 8.33D-09 XBig12= 3.12D-05 1.69D-03. 9 vectors produced by pass 5 Test12= 3.94D-15 8.33D-09 XBig12= 4.07D-08 6.53D-05. 2 vectors produced by pass 6 Test12= 3.94D-15 8.33D-09 XBig12= 6.42D-11 2.83D-06. 2 vectors produced by pass 7 Test12= 3.94D-15 8.33D-09 XBig12= 4.39D-14 7.09D-08. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 14.36 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) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.22240 -14.54316 -14.41192 -1.25370 -1.09662 Alpha occ. eigenvalues -- -0.60653 -0.57070 -0.57070 -0.48007 -0.34727 Alpha occ. eigenvalues -- -0.34727 Alpha virt. eigenvalues -- -0.01983 -0.01983 0.12685 0.37596 0.49232 Alpha virt. eigenvalues -- 0.49232 0.54821 0.61960 0.65078 0.65078 Alpha virt. eigenvalues -- 0.66258 0.83512 0.83512 0.97051 1.14057 Alpha virt. eigenvalues -- 1.59462 1.59654 1.59654 1.62164 1.62164 Alpha virt. eigenvalues -- 2.08248 2.08249 2.48862 2.48862 2.56118 Alpha virt. eigenvalues -- 2.78557 2.78557 3.16185 3.31560 3.31560 Alpha virt. eigenvalues -- 3.62088 3.62088 3.81244 3.86423 3.86423 Alpha virt. eigenvalues -- 4.23988 4.37318 4.82577 4.82577 5.55284 Alpha virt. eigenvalues -- 35.00342 36.20017 49.92982 Condensed to atoms (all electrons): 1 2 3 1 N 6.792460 0.354480 -0.093178 2 N 0.354480 5.846197 0.412390 3 O -0.093178 0.412390 8.013958 Mulliken atomic charges: 1 1 N -0.053763 2 N 0.386933 3 O -0.333170 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.053763 2 N 0.386933 3 O -0.333170 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.320216 2 N 0.841013 3 O -0.520798 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.320216 2 N 0.841013 3 O -0.520798 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 108.0955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0556 Tot= 0.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0739 YY= -15.0739 ZZ= -19.2953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4071 YY= 1.4071 ZZ= -2.8142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.1308 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0866 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0866 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.5037 YYYY= -11.5037 ZZZZ= -105.5694 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8346 XXZZ= -18.8278 YYZZ= -18.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.088366340946D+01 E-N=-5.555630698837D+02 KE= 1.842447500835D+02 Symmetry A1 KE= 1.676775232072D+02 Symmetry A2 KE=-4.443568881611D-51 Symmetry B1 KE= 8.283613438192D+00 Symmetry B2 KE= 8.283613438192D+00 Exact polarizability: 7.229 0.000 7.229 0.000 0.000 28.619 Approx polarizability: 9.431 0.000 9.431 0.000 0.000 72.929 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 --- -3.2191 -3.2191 -0.0010 -0.0010 -0.0008 608.1075 Low frequencies --- 608.1075 1336.9524 2355.0976 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 -- 608.1075 608.1075 1336.9524 Red. masses -- 14.2542 14.2542 15.1017 Frc consts -- 3.1057 3.1057 15.9040 IR Inten -- 8.0565 8.0565 56.4475 Atom AN X Y Z X Y Z X Y Z 1 7 0.42 0.09 0.00 -0.09 0.42 0.00 0.00 0.00 0.63 2 7 -0.81 -0.18 0.00 0.18 -0.81 0.00 0.00 0.00 0.21 3 8 0.35 0.08 0.00 -0.08 0.35 0.00 0.00 0.00 -0.74 4 SG Frequencies -- 2355.0976 Red. masses -- 14.0949 Frc consts -- 46.0606 IR Inten -- 343.4913 Atom AN X Y Z 1 7 0.00 0.00 -0.56 2 7 0.00 0.00 0.80 3 8 0.00 0.00 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 44.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 142.66481 142.66481 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) 0.60711 Rotational constant (GHZ): 12.650220 Zero-point vibrational energy 29357.9 (Joules/Mol) 7.01672 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 874.93 874.93 1923.57 3388.46 (Kelvin) Zero-point correction= 0.011182 (Hartree/Particle) Thermal correction to Energy= 0.013863 Thermal correction to Enthalpy= 0.014807 Thermal correction to Gibbs Free Energy= -0.010122 Sum of electronic and zero-point Energies= -184.702103 Sum of electronic and thermal Energies= -184.699421 Sum of electronic and thermal Enthalpies= -184.698477 Sum of electronic and thermal Free Energies= -184.723406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.699 7.131 52.468 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.271 Rotational 0.592 1.987 14.301 Vibrational 7.218 2.163 0.896 Vibration 1 0.967 1.015 0.436 Vibration 2 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.452548D+05 4.655665 10.720065 Total V=0 0.629431D+10 9.798948 22.562912 Vib (Bot) 0.803250D-05 -5.095149 -11.732015 Vib (Bot) 1 0.243499D+00 -0.613504 -1.412644 Vib (Bot) 2 0.243499D+00 -0.613504 -1.412644 Vib (V=0) 0.111721D+01 0.048134 0.110832 Vib (V=0) 1 0.105614D+01 0.023721 0.054621 Vib (V=0) 2 0.105614D+01 0.023721 0.054621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114723D+08 7.059650 16.255445 Rotational 0.491094D+03 2.691165 6.196635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000098301 2 7 0.000000000 0.000000000 -0.000252164 3 8 0.000000000 0.000000000 0.000153863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252164 RMS 0.000103775 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 0.03501 Y1 0.00000 0.03501 Z1 0.00000 0.00000 1.25979 X2 -0.06830 0.00000 0.00000 0.13324 Y2 0.00000 -0.06830 0.00000 0.00000 0.13324 Z2 0.00000 0.00000 -1.18582 0.00000 0.00000 X3 0.03329 0.00000 0.00000 -0.06494 0.00000 Y3 0.00000 0.03329 0.00000 0.00000 -0.06494 Z3 0.00000 0.00000 -0.07397 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 1.91954 X3 0.00000 0.03165 Y3 0.00000 0.00000 0.03165 Z3 -0.73372 0.00000 0.00000 0.80768 ITU= 0 Eigenvalues --- 0.19979 0.19979 1.02409 2.96170 Angle between quadratic step and forces= 26.01 degrees. ClnCor: largest displacement from symmetrization is 3.03D-15 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.88D-31 for atom 2. TrRot= 0.000000 0.000000 0.000002 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 -2.26461 0.00010 0.00000 -0.00001 -0.00001 -2.26461 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 -0.13629 -0.00025 0.00000 -0.00010 -0.00010 -0.13639 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 2.10079 0.00015 0.00000 0.00010 0.00010 2.10089 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.969591D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-311G(d)|N2O1|MW1008|30-Oct-2011|0||# f req b3lyp/6-311g(d) geom=connectivity||NNO frequency||0,1|N,0.,0.,-1.1 98379|N,0.,0.,-0.072124|O,0.,0.,1.11169||Version=IA32W-G09RevB.01|Stat e=1-SG|HF=-184.7132844|RMSD=1.448e-009|RMSF=1.038e-004|ZeroPoint=0.011 1819|Thermal=0.0138632|Dipole=0.,0.,-0.0218802|DipoleDeriv=-0.1388724, 0.,0.,0.,-0.1388724,0.,0.,0.,-0.6829024,0.2808018,0.,0.,0.,0.2808018,0 .,0.,0.,1.9614368,-0.1419294,0.,0.,0.,-0.1419294,0.,0.,0.,-1.2785344|P olar=7.2287667,0.,7.2287667,0.,0.,28.6193164|PG=C*V [C*(N1N1O1)]|NImag =0||0.03500686,0.,0.03500686,0.,0.,1.25978874,-0.06829920,0.,0.,0.1332 4213,0.,-0.06829920,0.,0.,0.13324213,0.,0.,-1.18582307,0.,0.,1.9195420 2,0.03329233,0.,0.,-0.06494294,0.,0.,0.03165060,0.,0.03329233,0.,0.,-0 .06494294,0.,0.,0.03165060,0.,0.,-0.07396567,0.,0.,-0.73371895,0.,0.,0 .80768462||0.,0.,-0.00009830,0.,0.,0.00025216,0.,0.,-0.00015386|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 30 19:56:18 2011.