Process 0 of 1 is on openman.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Sat Dec 11 17:12:02 2010 Host: openman 0 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of wB97X functional (long-range corrected hybrid functional) Geometry optimization of N2, followed by freqency calculations (using finite difference methods). Ref: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). $end $molecule 0 1 N1 N2 N1 1.1 $end $rem jobtype opt exchange omegaB97X basis 6-31G* $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.5724393902 hartrees There are 7 alpha and 7 beta electrons Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-11 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 4.38E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000045 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational scfman initvdwdat Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5869586771 1.46E-01 2 -109.4957304703 5.22E-03 3 -109.4984185249 1.29E-03 4 -109.4985494964 1.95E-04 5 -109.4985539240 4.32E-05 6 -109.4985541264 2.86E-06 7 -109.4985541281 1.74E-07 8 -109.4985541281 4.15E-08 9 -109.4985541281 3.75E-08 10 -109.4985541281 8.73E-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.58 s wall 2.08 s SCF energy in the final basis set = -109.4985541281 Total energy in the final basis set = -109.4985541281 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.519 -1.252 -0.668 -0.573 -0.573 -0.538 -- Virtual -- 0.083 0.083 0.518 0.694 0.713 0.713 0.745 0.865 0.865 0.912 1.351 1.556 1.556 1.664 1.664 2.056 2.056 2.521 2.713 2.713 2.955 3.415 3.722 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N 0.000000 2 N 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -10.0645 XY 0.0000 YY -10.0645 XZ 0.0000 YZ 0.0000 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0231 XXXY 0.0000 XXYY -2.6744 XYYY 0.0000 YYYY -8.0231 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0521 XYZZ 0.0000 YYZZ -6.0521 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5199 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 16.6051627 -16.6051627 Gradient of SCF Energy 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 0.0063616 -0.0063616 Max gradient component = 6.362E-03 RMS gradient = 3.673E-03 Gradient time: CPU 0.51 s wall 0.54 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 0.000000 0.550000 Point Group: d*h Number of degrees of freedom: 1 Energy is -109.498554128 Attempting to Generate Delocalized Internal Coordinates 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.767197 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00002290 Step Taken. Stepsize is 0.003600 Maximum Tolerance Cnvgd? Gradient 0.006362 0.000300 NO Displacement 0.003600 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.002545 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550952 2 N 0.000000 0.000000 0.550952 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.5316886761 hartrees There are 7 alpha and 7 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000046 hartrees Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions A cutoff of 1.0D-11 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 4.42E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4960350522 5.86E-04 2 -109.4985651627 8.89E-05 3 -109.4985659079 3.15E-05 4 -109.4985659953 1.66E-06 5 -109.4985659956 3.53E-07 6 -109.4985659957 2.82E-08 7 -109.4985659957 6.42E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.06 s wall 1.30 s SCF energy in the final basis set = -109.4985659957 Total energy in the final basis set = -109.4985659957 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.520 -1.251 -0.669 -0.573 -0.573 -0.538 -- Virtual -- 0.082 0.082 0.517 0.694 0.714 0.714 0.745 0.865 0.865 0.909 1.349 1.556 1.556 1.663 1.663 2.055 2.055 2.520 2.711 2.711 2.951 3.415 3.721 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N 0.000000 2 N 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -10.0703 XY 0.0000 YY -10.0703 XZ 0.0000 YZ 0.0000 ZZ -11.6189 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0322 XXXY 0.0000 XXYY -2.6774 XYYY 0.0000 YYYY -8.0322 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0653 XYZZ 0.0000 YYZZ -6.0653 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5929 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 1 0.0000000 -0.0000000 2 0.0000000 -0.0000000 3 16.5803292 -16.5803292 Gradient of SCF Energy 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 0.0002453 -0.0002453 Max gradient component = 2.453E-04 RMS gradient = 1.416E-04 Gradient time: CPU 0.51 s wall 0.53 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 N 0.000000 0.000000 -0.550952 2 N 0.000000 0.000000 0.550952 Point Group: d*h Number of degrees of freedom: 1 Energy is -109.498565996 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.699081 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000144 Maximum Tolerance Cnvgd? Gradient 0.000245 0.000300 YES Displacement 0.000144 0.001200 YES Energy change -0.000012 0.000001 NO Distance Matrix (Angstroms) N ( 1) N ( 2) 1.101905 Final energy is -109.498565995663 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Z-matrix Print: $molecule 0,1 1 N 2 N 1 1.101905 $end Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.520 -1.251 -0.669 -0.573 -0.573 -0.538 -- Virtual -- 0.082 0.082 0.517 0.694 0.714 0.714 0.745 0.865 0.865 0.909 1.349 1.556 1.556 1.663 1.663 2.055 2.055 2.520 2.711 2.711 2.951 3.415 3.721 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N 0.000000 2 N 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -10.0703 XY 0.0000 YY -10.0703 XZ 0.0000 YZ 0.0000 ZZ -11.6189 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0322 XXXY 0.0000 XXYY -2.6774 XYYY 0.0000 YYYY -8.0322 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0653 XYZZ 0.0000 YYZZ -6.0653 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5929 ----------------------------------------------------------------- Archival summary: 1\1\openman\OPT\ProcedureUnspecified\6-31G*\2\distrib\11Dec2010\0\\#,OPT,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.1019\\\@ Total job time: 4.65s(wall), 3.73s(cpu) Sat Dec 11 17:12:07 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 2 ************************************************************* Process 0 of 1 is on openman.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Sat Dec 11 17:12:09 2010 Host: openman 0 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype freq exchange omegaB97X basis 6-31G* scf_guess READ $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550952 2 N 0.000000 0.000000 0.550952 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.5316886761 hartrees There are 7 alpha and 7 beta electrons Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 77 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) N ( 1) N ( 2) 1.101905 A cutoff of 1.0D-11 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 4.42E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file scfman initvdwdat Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985659960 7.10E-09 2 -109.4985659960 1.14E-08 3 -109.4985659960 1.60E-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.44 s wall 0.57 s SCF energy in the final basis set = -109.4985659960 Total energy in the final basis set = -109.4985659960 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.520 -1.251 -0.669 -0.573 -0.573 -0.538 -- Virtual -- 0.082 0.082 0.517 0.694 0.714 0.714 0.745 0.865 0.865 0.909 1.349 1.556 1.556 1.663 1.663 2.055 2.055 2.520 2.711 2.711 2.951 3.415 3.721 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N 0.000000 2 N 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -10.0703 XY 0.0000 YY -10.0703 XZ 0.0000 YZ 0.0000 ZZ -11.6189 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0322 XXXY 0.0000 XXYY -2.6774 XYYY 0.0000 YYYY -8.0322 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0653 XYZZ 0.0000 YYZZ -6.0653 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5929 ----------------------------------------------------------------- Calculating MO derivatives via CPSCF 1 3 6 0.154940 0.066488 2 3 6 0.017644 0.004997 3 3 6 0.002301 0.000612 4 3 6 0.000214 0.000065 5 5 4 0.000017 0.000007 6 9 0 0.000000 0.000000 Roots Converged Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -6.1395533 0.0000000 -0.0000000 2 0.0000000 -6.1395533 0.0000000 3 -0.0000000 0.0000000 -13.4782252 Direct stationary perturbation theory relativistic correction: rels = 0.034408834400 relv = -0.133471720486 rel2e = 0.000000000000 E_rel = -0.099062886086 Hessian of the SCF Energy 1 2 3 4 5 6 1 0.0010446 -0.0000000 0.0000000 -0.0010446 0.0000000 -0.0000000 2 -0.0000000 0.0010446 0.0000000 0.0000000 -0.0010446 -0.0000000 3 0.0000000 0.0000000 1.6879836 -0.0000000 -0.0000000 -1.6879836 4 -0.0010446 0.0000000 -0.0000000 0.0010446 -0.0000000 0.0000000 5 0.0000000 -0.0010446 -0.0000000 -0.0000000 0.0010446 0.0000000 6 -0.0000000 -0.0000000 -1.6879836 0.0000000 0.0000000 1.6879836 Gradient time: CPU 6.25 s wall 6.53 s ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 Frequency: 2524.02 Force Cnst: 52.5605 Red. Mass: 14.0031 IR Active: YES IR Intens: 0.000 Raman Active: YES X Y Z N 0.000 0.000 -0.707 N 0.000 0.000 0.707 TransDip 0.000 0.000 0.000 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 3.608 kcal/mol Atom 1 Element N Has Mass 14.00307 Atom 2 Element N Has Mass 14.00307 Molecular Mass: 28.006140 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.35842 30.35842 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 Rotational Symmetry Number is 2 The Molecule is a Symmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.593 kcal/mol Vibrational Enthalpy: 3.608 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 35.925 cal/mol.K Rotational Entropy: 9.849 cal/mol.K Vibrational Entropy: 0.000 cal/mol.K Total Enthalpy: 5.682 kcal/mol Total Entropy: 45.774 cal/mol.K Archival summary: 1\1\openman\FREQ\ProcedureUnspecified\6-31G*\2\distrib\11Dec2010\0\\#,FREQ,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.1019\\\@ Total job time: 7.29s(wall), 6.74s(cpu) Sat Dec 11 17:12:16 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...