Entering Link 1 = C:\G03W\l1.exe PID= 284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 05-Feb-2011 ****************************************** %chk=SCN opt2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # freq b3lyp/3-21g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; -------------- SCN- frequency -------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S C 1 B1 N 2 B2 1 A1 Variables: B1 1.72032 B2 1.18153 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.7203 calculate D2E/DX2 analytically ! ! B2 1.1815 calculate D2E/DX2 analytically ! ! A1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 16 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.720321 3 7 0 0.000000 0.000000 2.901846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 C 1.720321 0.000000 3 N 2.901846 1.181525 0.000000 Stoichiometry CNS(1-) Framework group C*V[C*(NCS)] Deg. of freedom 2 Full point group C*V 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 16 0 0.000000 0.000000 1.056374 2 6 0 0.000000 0.000000 -0.663947 3 7 0 0.000000 0.000000 -1.845472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.7002201 5.7002201 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 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. 31 basis functions, 57 primitive gaussians, 31 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 68.7649590510 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 31 RedAO= T NBF= 17 0 7 7 NBsUse= 31 1.00D-06 NBFU= 17 0 7 7 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (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 integrals in memory in canonical form, NReq= 1822925. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -488.621793124 A.U. after 14 cycles Convg = 0.1580D-08 -V/T = 2.0040 S**2 = 0.0000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 31 NOA= 15 NOB= 15 NVA= 16 NVB= 16 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 923567. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 24.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -87.98654 -14.00887 -9.95277 -7.62532 -5.59857 Alpha occ. eigenvalues -- -5.58702 -5.58702 -0.68623 -0.49835 -0.20631 Alpha occ. eigenvalues -- -0.13757 -0.13757 -0.12098 -0.00594 -0.00594 Alpha virt. eigenvalues -- 0.28728 0.28728 0.29761 0.47501 0.69100 Alpha virt. eigenvalues -- 0.74970 0.74970 0.93488 0.96691 0.96691 Alpha virt. eigenvalues -- 1.12587 1.37608 1.38565 1.38565 1.65403 Alpha virt. eigenvalues -- 2.91402 Condensed to atoms (all electrons): 1 2 3 1 S 16.233892 0.094456 -0.051986 2 C 0.094456 5.258563 0.758862 3 N -0.051986 0.758862 6.904880 Mulliken atomic charges: 1 1 S -0.276362 2 C -0.111881 3 N -0.611756 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.276362 2 C -0.111881 3 N -0.611756 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 S -0.701303 2 C 0.328503 3 N -0.627200 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.701303 2 C 0.328503 3 N -0.627200 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 227.5796 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6378 Tot= 0.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0801 YY= -27.0801 ZZ= -38.9673 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9624 YY= 3.9624 ZZ= -7.9248 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.2318 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7309 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.2389 YYYY= -32.2389 ZZZZ= -302.5913 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7463 XXZZ= -50.4353 YYZZ= -50.4353 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.876495905098D+01 E-N=-1.303225243640D+03 KE= 4.866984952809D+02 Symmetry A1 KE= 4.054085847116D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.064495528465D+01 Symmetry B2 KE= 4.064495528465D+01 Exact polarizability: 12.109 0.000 12.109 0.000 0.000 47.918 Approx polarizability: 13.852 0.000 13.852 0.000 0.000 101.232 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0012 0.0045 7.6612 7.6612 507.9646 Low frequencies --- 507.9646 678.5852 2163.8769 Diagonal vibrational polarizability: 0.5731138 0.5731138 1.1777663 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 -- 507.9645 507.9645 678.5852 Red. masses -- 12.7674 12.7674 17.8874 Frc consts -- 1.9410 1.9410 4.8530 IR Inten -- 5.4951 5.4951 4.4073 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 0.01 0.00 -0.01 0.13 0.00 0.00 0.00 0.50 2 6 -0.88 -0.05 0.00 0.05 -0.88 0.00 0.00 0.00 -0.55 3 7 0.45 0.03 0.00 -0.03 0.45 0.00 0.00 0.00 -0.67 4 SG Frequencies -- 2163.8769 Red. masses -- 12.7597 Frc consts -- 35.2010 IR Inten -- 160.1075 Atom AN X Y Z 1 16 0.00 0.00 -0.03 2 6 0.00 0.00 0.79 3 7 0.00 0.00 -0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 57.97515 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 316.60904 316.60904 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) 0.27357 Rotational constant (GHZ): 5.700220 Zero-point vibrational energy 23078.3 (Joules/Mol) 5.51585 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 730.85 730.85 976.33 3113.33 (Kelvin) Zero-point correction= 0.008790 (Hartree/Particle) Thermal correction to Energy= 0.011709 Thermal correction to Enthalpy= 0.012653 Thermal correction to Gibbs Free Energy= -0.013759 Sum of electronic and zero-point Energies= -488.613003 Sum of electronic and thermal Energies= -488.610084 Sum of electronic and thermal Enthalpies= -488.609140 Sum of electronic and thermal Free Energies= -488.635552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.347 8.310 55.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.093 Rotational 0.592 1.987 15.885 Vibrational 5.866 3.342 1.610 Vibration 1 0.863 1.232 0.639 Vibration 2 0.863 1.232 0.639 Q Log10(Q) Ln(Q) Total Bot 0.213105D+07 6.328593 14.572125 Total V=0 0.235360D+11 10.371732 23.881797 Vib (Bot) 0.112695D-03 -3.948096 -9.090826 Vib (Bot) 1 0.321258D+00 -0.493146 -1.135510 Vib (Bot) 2 0.321258D+00 -0.493146 -1.135510 Vib (V=0) 0.124464D+01 0.095044 0.218846 Vib (V=0) 1 0.109431D+01 0.039141 0.090126 Vib (V=0) 2 0.109431D+01 0.039141 0.090126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173507D+08 7.239318 16.669146 Rotational 0.108986D+04 3.037371 6.993805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000024051 2 6 0.000000000 0.000000000 0.000421318 3 7 0.000000000 0.000000000 -0.000445370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445370 RMS 0.000204516 Error on Z-matrix card number 3 angle Alpha is outside the valid range of 0 to 180. Conversion from Z-matrix to cartesian coordinates failed: ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 S 2 2 C 1 1.720321( 1) 3 3 N 2 1.181525( 2) 1 180.000( 3) ------------------------------------------------------------------------ Error termination via Lnk1e in C:\G03W\l716.exe at Sat Feb 05 22:38:06 2011. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1