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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 01-Nov-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\Gaussian inputs\NNS_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; ------------- NNS frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -1.71309 N 0. 0. -0.58818 S 0. 0. 1.00681 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 -1.713087 2 7 0 0.000000 0.000000 -0.588183 3 16 0 0.000000 0.000000 1.006806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.124904 0.000000 3 S 2.719893 1.594989 0.000000 Stoichiometry N2S Framework group C*V[C*(NNS)] 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 -1.713087 2 7 0 0.000000 0.000000 -0.588183 3 16 0 0.000000 0.000000 1.006806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4504728 6.4504728 Standard basis: 6-311G(d) (5D, 7F) There are 31 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 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. 62 basis functions, 110 primitive gaussians, 65 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 81.9998607160 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 3 14 14 NBsUse= 62 1.00D-06 NBFU= 31 3 14 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (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=3238115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -507.718982221 A.U. after 14 cycles Convg = 0.5142D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 62 NOA= 15 NOB= 15 NVA= 47 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.11338870D+02 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=3122519. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5. 9 vectors produced by pass 0 Test12= 5.88D-15 8.33D-09 XBig12= 1.42D+02 8.06D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.88D-15 8.33D-09 XBig12= 6.43D+01 3.21D+00. 9 vectors produced by pass 2 Test12= 5.88D-15 8.33D-09 XBig12= 1.35D+00 4.51D-01. 9 vectors produced by pass 3 Test12= 5.88D-15 8.33D-09 XBig12= 3.58D-02 4.46D-02. 9 vectors produced by pass 4 Test12= 5.88D-15 8.33D-09 XBig12= 2.05D-04 4.51D-03. 9 vectors produced by pass 5 Test12= 5.88D-15 8.33D-09 XBig12= 5.40D-07 2.03D-04. 5 vectors produced by pass 6 Test12= 5.88D-15 8.33D-09 XBig12= 5.85D-10 8.61D-06. 1 vectors produced by pass 7 Test12= 5.88D-15 8.33D-09 XBig12= 5.19D-13 1.94D-07. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 27.15 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) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -88.89568 -14.49552 -14.42511 -7.98023 -5.94818 Alpha occ. eigenvalues -- -5.93517 -5.93517 -1.15547 -0.87188 -0.55060 Alpha occ. eigenvalues -- -0.51911 -0.51911 -0.47434 -0.28698 -0.28698 Alpha virt. eigenvalues -- -0.06200 -0.06200 -0.00227 0.15574 0.17088 Alpha virt. eigenvalues -- 0.17088 0.28821 0.43139 0.50950 0.50950 Alpha virt. eigenvalues -- 0.61836 0.61836 0.64778 0.69494 0.74728 Alpha virt. eigenvalues -- 0.74731 0.85346 0.85346 0.90784 1.12922 Alpha virt. eigenvalues -- 1.18389 1.49617 1.49617 1.64502 1.64502 Alpha virt. eigenvalues -- 1.71821 1.74434 1.74434 2.10769 2.10769 Alpha virt. eigenvalues -- 2.50551 2.76066 2.76066 3.22805 3.49649 Alpha virt. eigenvalues -- 3.49649 3.85596 3.85596 4.19413 4.39086 Alpha virt. eigenvalues -- 7.67442 17.16524 17.16524 17.33739 34.94665 Alpha virt. eigenvalues -- 36.08768 188.78385 Condensed to atoms (all electrons): 1 2 3 1 N 6.698863 0.410154 -0.059196 2 N 0.410154 6.305707 0.311458 3 S -0.059196 0.311458 15.670598 Mulliken atomic charges: 1 1 N -0.049821 2 N -0.027319 3 S 0.077140 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.049821 2 N -0.027319 3 S 0.077140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.429014 2 N 0.708519 3 S -0.279505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.429014 2 N 0.708519 3 S -0.279505 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 193.9073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1353 Tot= 0.1353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0322 YY= -24.0322 ZZ= -24.5441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1706 YY= 0.1706 ZZ= -0.3413 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.7393 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3986 YYYY= -29.3986 ZZZZ= -212.3703 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7995 XXZZ= -40.4895 YYZZ= -40.4895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.199986071597D+01 E-N=-1.367034821458D+03 KE= 5.068681338965D+02 Symmetry A1 KE= 4.219937245027D+02 Symmetry A2 KE=-1.067666810343D-50 Symmetry B1 KE= 4.243720469689D+01 Symmetry B2 KE= 4.243720469689D+01 Exact polarizability: 13.471 0.000 13.471 0.000 0.000 54.496 Approx polarizability: 18.322 0.000 18.322 0.000 0.000 143.703 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 --- -4.0124 -4.0124 -0.0033 -0.0033 -0.0024 459.3379 Low frequencies --- 459.3379 759.0880 2189.1941 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 -- 459.3377 459.3377 759.0880 Red. masses -- 14.4313 14.4313 18.9674 Frc consts -- 1.7940 1.7940 6.4394 IR Inten -- 0.4488 0.4488 30.6173 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.50 0.00 0.50 0.01 0.00 0.00 0.00 0.64 2 7 0.02 -0.85 0.00 -0.85 -0.02 0.00 0.00 0.00 0.56 3 16 0.00 0.15 0.00 0.15 0.00 0.00 0.00 0.00 -0.53 4 SG Frequencies -- 2189.1941 Red. masses -- 14.0129 Frc consts -- 39.5682 IR Inten -- 365.4441 Atom AN X Y Z 1 7 0.00 0.00 0.68 2 7 0.00 0.00 -0.73 3 16 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 7 and mass 14.00307 Atom 3 has atomic number 16 and mass 31.97207 Molecular mass: 59.97822 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 279.78433 279.78433 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) 0.30957 Rotational constant (GHZ): 6.450473 Zero-point vibrational energy 23129.5 (Joules/Mol) 5.52809 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 660.88 660.88 1092.16 3149.76 (Kelvin) Zero-point correction= 0.008810 (Hartree/Particle) Thermal correction to Energy= 0.011773 Thermal correction to Enthalpy= 0.012717 Thermal correction to Gibbs Free Energy= -0.013706 Sum of electronic and zero-point Energies= -507.710173 Sum of electronic and thermal Energies= -507.707209 Sum of electronic and thermal Enthalpies= -507.706265 Sum of electronic and thermal Free Energies= -507.732689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.388 8.375 55.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.194 Rotational 0.592 1.987 15.640 Vibrational 5.907 3.407 1.780 Vibration 1 0.817 1.340 0.768 Vibration 2 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.201614D+07 6.304521 14.516696 Total V=0 0.227319D+11 10.356637 23.847037 Vib (Bot) 0.114658D-03 -3.940596 -9.073557 Vib (Bot) 1 0.370493D+00 -0.431220 -0.992922 Vib (Bot) 2 0.370493D+00 -0.431220 -0.992922 Vib (V=0) 0.129277D+01 0.111520 0.256784 Vib (V=0) 1 0.112231D+01 0.050111 0.115386 Vib (V=0) 2 0.112231D+01 0.050111 0.115386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182577D+08 7.261446 16.720096 Rotational 0.963099D+03 2.983671 6.870156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000197316 2 7 0.000000000 0.000000000 0.000198448 3 16 0.000000000 0.000000000 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198448 RMS 0.000093284 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 0.02702 Y1 0.00000 0.02702 Z1 0.00000 0.00000 1.26575 X2 -0.04616 0.00000 0.00000 0.07885 Y2 0.00000 -0.04616 0.00000 0.00000 0.07885 Z2 0.00000 0.00000 -1.18390 0.00000 0.00000 X3 0.01914 0.00000 0.00000 -0.03268 0.00000 Y3 0.00000 0.01914 0.00000 0.00000 -0.03268 Z3 0.00000 0.00000 -0.08185 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 1.43395 X3 0.00000 0.01354 Y3 0.00000 0.00000 0.01354 Z3 -0.25004 0.00000 0.00000 0.33189 ITU= 0 Eigenvalues --- 0.11794 0.11794 0.46769 2.54360 Angle between quadratic step and forces= 15.57 degrees. ClnCor: largest displacement from symmetrization is 7.43D-15 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.64D-31 for atom 2. TrRot= 0.000000 0.000000 0.000004 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 -3.23727 -0.00020 0.00000 -0.00010 -0.00009 -3.23736 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 -1.11151 0.00020 0.00000 0.00006 0.00007 -1.11144 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 1.90259 0.00000 0.00000 0.00002 0.00002 1.90261 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.567506D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-280|Freq|RB3LYP|6-311G(d)|N2S1|MW1008|01-Nov-2011|0||# f req b3lyp/6-311g(d) geom=connectivity||NNS frequency||0,1|N,0.,0.,-1.7 1308727|N,0.,0.,-0.58818313|S,0.,0.,1.0068058||Version=IA32W-G09RevB.0 1|State=1-SG|HF=-507.7189822|RMSD=5.142e-009|RMSF=9.328e-005|ZeroPoint =0.0088096|Thermal=0.0117733|Dipole=0.,0.,0.0532352|DipoleDeriv=-0.048 1593,0.,0.,0.,-0.0481593,0.,0.,0.,-1.1907243,0.0644459,0.,0.,0.,0.0644 459,0.,0.,0.,1.9966655,-0.0162866,0.,0.,0.,-0.0162866,0.,0.,0.,-0.8059 412|Polar=13.4708705,0.,13.4708705,0.,0.,54.4961686|PG=C*V [C*(N1N1S1) ]|NImag=0||0.02702137,0.,0.02702137,0.,0.,1.26574920,-0.04616390,0.,0. ,0.07884859,0.,-0.04616390,0.,0.,0.07884859,0.,0.,-1.18390352,0.,0.,1. 43394697,0.01914253,0.,0.,-0.03268469,0.,0.,0.01354216,0.,0.01914253,0 .,0.,-0.03268469,0.,0.,0.01354216,0.,0.,-0.08184568,0.,0.,-0.25004345, 0.,0.,0.33188913||0.,0.,0.00019732,0.,0.,-0.00019845,0.,0.,0.00000113| ||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:12:03 2011.