Process 0 of 1 is on dellman.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... cmd = /usr/bin/ssh dellman /home/emil/3.2_test/bin/get_hostid 1564565866 > /scr/emil/scratch2/qchem30591/lic.dat 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 EM64T Linux Version Q-chem begins on Tue Feb 3 15:14:12 2009 Parallel job on 1 processors Processing $rem in /home/emil/3.2_test/config/preferences. 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 -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of wB97 functional (long-range corrected hybrid functional) Geometry optimization of N2, followed by TD-DFT calculation. 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 omegaB97 basis 6-31G* $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- 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 Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.38E-03 Multipole matrices computed through 2nd order 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 Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.4 A restricted Kohn-Sham SCF calculation will be performed using Pulay DIIS extrapolation Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5879966629 1.44E-01 2 -109.5086341986 5.86E-03 3 -109.5120044913 1.57E-03 4 -109.5122021212 2.21E-04 5 -109.5122079960 4.30E-05 6 -109.5122082102 3.50E-06 7 -109.5122082126 1.94E-07 8 -109.5122082126 1.34E-08 9 -109.5122082126 1.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.28 s wall 1.13 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.356 -14.355 -1.258 -0.680 -0.586 -0.586 -0.547 -- Virtual -- 0.096 0.096 0.527 0.706 0.724 0.724 0.757 0.877 0.877 0.926 1.359 1.564 1.564 1.673 1.673 2.065 2.065 2.527 2.718 2.718 2.965 3.418 3.727 -------------------------------------------------------------- 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 -10.0791 XY 0.0000 YY -10.0791 XZ 0.0000 YZ 0.0000 ZZ -11.6456 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 -8.0403 XXXY 0.0000 XXYY -2.6801 XYYY 0.0000 YYYY -8.0403 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0732 XYZZ 0.0000 YYZZ -6.0732 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.6834 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 16.6820068 -16.6820068 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 0.0147558 -0.0147558 Max gradient component = 1.476E-02 RMS gradient = 8.519E-03 Gradient time: CPU 0.49 s wall 0.31 s ** 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 -109.512208213 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 = -0.00012321 Step Taken. Stepsize is 0.008349 Maximum Tolerance Cnvgd? Gradient 0.014756 0.000300 NO Displacement 0.008349 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.005904 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.552209 2 N 0.000000 0.000000 0.552209 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.4781376891 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 Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.46E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.4 A restricted Kohn-Sham SCF calculation will be performed using Pulay DIIS extrapolation Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5062207907 1.33E-03 2 -109.5122668360 2.10E-04 3 -109.5122710445 7.07E-05 4 -109.5122714740 4.07E-06 5 -109.5122714762 8.28E-07 6 -109.5122714763 7.71E-08 7 -109.5122714763 2.28E-08 8 -109.5122714763 1.97E-08 9 -109.5122714763 3.17E-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.28 s wall 1.15 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.358 -14.356 -1.255 -0.681 -0.584 -0.584 -0.547 -- Virtual -- 0.094 0.094 0.525 0.707 0.725 0.725 0.757 0.876 0.876 0.921 1.354 1.566 1.566 1.669 1.669 2.062 2.062 2.524 2.713 2.713 2.956 3.418 3.723 -------------------------------------------------------------- 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 -10.0927 XY 0.0000 YY -10.0927 XZ 0.0000 YZ 0.0000 ZZ -11.6495 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 -8.0616 XXXY 0.0000 XXYY -2.6872 XYYY 0.0000 YYYY -8.0616 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.1038 XYZZ 0.0000 YYZZ -6.1038 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.8533 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 16.6239216 -16.6239216 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 0.0004692 -0.0004692 Max gradient component = 4.692E-04 RMS gradient = 2.709E-04 Gradient time: CPU 0.51 s wall 0.30 s 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 -0.552209 2 N 0.000000 0.000000 0.552209 Point Group: d*h Number of degrees of freedom: 1 Energy is -109.512271476 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.711125 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000274 Maximum Tolerance Cnvgd? Gradient 0.000469 0.000300 NO Displacement 0.000274 0.001200 YES Energy change -0.000063 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.000194 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.552282 2 N 0.000000 0.000000 0.552282 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.4750535320 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 Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.47E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.4 A restricted Kohn-Sham SCF calculation will be performed using Pulay DIIS extrapolation Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5120719496 4.35E-05 2 -109.5122715366 6.90E-06 3 -109.5122715412 2.32E-06 4 -109.5122715416 1.34E-07 5 -109.5122715416 2.74E-08 6 -109.5122715416 2.99E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.51 s wall 0.77 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.358 -14.356 -1.255 -0.681 -0.584 -0.584 -0.547 -- Virtual -- 0.094 0.094 0.525 0.707 0.725 0.725 0.757 0.876 0.876 0.921 1.354 1.566 1.566 1.669 1.669 2.062 2.062 2.524 2.713 2.713 2.955 3.418 3.723 -------------------------------------------------------------- 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 -10.0932 XY 0.0000 YY -10.0932 XZ 0.0000 YZ 0.0000 ZZ -11.6496 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 -8.0623 XXXY 0.0000 XXYY -2.6874 XYYY 0.0000 YYYY -8.0623 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.1049 XYZZ 0.0000 YYZZ -6.1049 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.8589 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 16.6219931 -16.6219931 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 0.0000072 -0.0000072 Max gradient component = 7.169E-06 RMS gradient = 4.139E-06 Gradient time: CPU 0.51 s wall 0.30 s Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 N 0.000000 0.000000 -0.552282 2 N 0.000000 0.000000 0.552282 Point Group: d*h Number of degrees of freedom: 1 Energy is -109.512271542 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.684978 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000004 Maximum Tolerance Cnvgd? Gradient 0.000007 0.000300 YES Displacement 0.000004 0.001200 YES Energy change 0.000000 0.000001 YES Distance Matrix (Angstroms) N ( 1) N ( 2) 1.104563 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Z-matrix Print: $molecule 0,1 1 N 2 N 1 1.104563 $end Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.358 -14.356 -1.255 -0.681 -0.584 -0.584 -0.547 -- Virtual -- 0.094 0.094 0.525 0.707 0.725 0.725 0.757 0.876 0.876 0.921 1.354 1.566 1.566 1.669 1.669 2.062 2.062 2.524 2.713 2.713 2.955 3.418 3.723 -------------------------------------------------------------- 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 -10.0932 XY 0.0000 YY -10.0932 XZ 0.0000 YZ 0.0000 ZZ -11.6496 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 -8.0623 XXXY 0.0000 XXYY -2.6874 XYYY 0.0000 YYYY -8.0623 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.1049 XYZZ 0.0000 YYZZ -6.1049 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.8589 ----------------------------------------------------------------- Archival summary: 1\1\dellman\OPT\ProcedureUnspecified\6-31G*\N2\emil\2009Tue32009\0\\#,OPT,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.10456\\\@ Total job time: 4.05s(wall), 7.68s(cpu) Tue Feb 3 15:14:16 2009 ************************************************************* * * * 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 dellman.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... cmd = /usr/bin/ssh dellman /home/emil/3.2_test/bin/get_hostid 822597793 > /scr/emil/scratch2/qchem30591/lic.dat 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 EM64T Linux Version Q-chem begins on Tue Feb 3 15:14:18 2009 Parallel job on 1 processors Processing $rem in /home/emil/3.2_test/config/preferences. 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 -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97 basis 6-31G* scf_guess READ cis_n_roots 10 rpa true $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.552282 2 N 0.000000 0.000000 0.552282 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.4750535320 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 Distance Matrix (Angstroms) N ( 1) N ( 2) 1.104563 A cutoff of 1.0D-11 yielded 36 shell pairs There are 519 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.47E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000046 hartrees Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.4 A restricted Kohn-Sham SCF calculation will be performed using Pulay DIIS extrapolation Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5122715416 2.08E-09 2 -109.5122715417 3.41E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.52 s wall 0.26 s Direct TDDFT/TDA calculation will be performed Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid Triplet excitation energies requested Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 NRoots was altered as: 10 --> 11 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.045921 0.005384 2 0 11 0.006002 0.001333 3 1 10 0.001522 0.000541 4 1 10 0.000431 0.000174 5 8 3 0.000031 0.000011 6 9 2 0.000006 0.000001 7 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.077038 0.018662 9 0 11 0.009724 0.002333 10 1 10 0.002153 0.000476 11 3 8 0.000412 0.000108 12 5 6 0.000027 0.000008 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.5887 Total energy for state 1: -109.233391743611 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7033 D( 6) --> V( 2) amplitude = 0.7033 Excited state 2: excitation energy (eV) = 7.9563 Total energy for state 2: -109.219882103072 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9977 Excited state 3: excitation energy (eV) = 7.9563 Total energy for state 3: -109.219882102958 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9977 Excited state 4: excitation energy (eV) = 8.4409 Total energy for state 4: -109.202072974723 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7052 D( 6) --> V( 2) amplitude = 0.7052 Excited state 5: excitation energy (eV) = 8.4418 Total energy for state 5: -109.202041014849 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7052 D( 6) --> V( 1) amplitude = 0.7052 Excited state 6: excitation energy (eV) = 9.3267 Total energy for state 6: -109.169519882429 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7064 D( 6) --> V( 1) amplitude = -0.7064 Excited state 7: excitation energy (eV) = 9.3267 Total energy for state 7: -109.169519882429 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7064 D( 6) --> V( 1) amplitude = 0.7064 Excited state 8: excitation energy (eV) = 9.5741 Total energy for state 8: -109.160430163202 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9961 Excited state 9: excitation energy (eV) = 9.5741 Total energy for state 9: -109.160430163089 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9961 Excited state 10: excitation energy (eV) = 9.8428 Total energy for state 10: -109.150555005380 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7065 D( 6) --> V( 2) amplitude = -0.7065 Excited state 11: excitation energy (eV) = 9.8436 Total energy for state 11: -109.150524358711 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7065 D( 6) --> V( 1) amplitude = 0.7065 Excited state 12: excitation energy (eV) = 11.3773 Total energy for state 12: -109.094163184956 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9967 Excited state 13: excitation energy (eV) = 11.3773 Total energy for state 13: -109.094163184842 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9967 Excited state 14: excitation energy (eV) = 14.8454 Total energy for state 14: -108.966712168599 Multiplicity: Singlet Trans. Mom.: 0.8809 X -0.0019 Y 0.0000 Z Strength : 0.2822 D( 4) --> V( 1) amplitude = 0.9931 Excited state 15: excitation energy (eV) = 14.8454 Total energy for state 15: -108.966712168489 Multiplicity: Singlet Trans. Mom.: 0.0019 X 0.8809 Y 0.0000 Z Strength : 0.2822 D( 4) --> V( 2) amplitude = 0.9931 Excited state 16: excitation energy (eV) = 17.4428 Total energy for state 16: -108.871259024372 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.5519 Z Strength : 1.0293 D( 5) --> V( 1) amplitude = 0.6405 D( 6) --> V( 2) amplitude = 0.6405 D( 7) --> V( 3) amplitude = -0.2234 D( 7) --> V( 10) amplitude = -0.2514 Excited state 17: excitation energy (eV) = 21.2136 Total energy for state 17: -108.732684740316 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9861 Excited state 18: excitation energy (eV) = 21.9499 Total energy for state 18: -108.705628187847 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9814 Excited state 19: excitation energy (eV) = 21.9499 Total energy for state 19: -108.705628187764 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9814 Excited state 20: excitation energy (eV) = 22.1172 Total energy for state 20: -108.699480979921 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.6729 Z Strength : 1.5164 D( 7) --> V( 3) amplitude = 0.9672 Excited state 21: excitation energy (eV) = 22.8189 Total energy for state 21: -108.673692510648 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9904 Excited state 22: excitation energy (eV) = 22.8189 Total energy for state 22: -108.673692510563 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9904 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: wB97(LRC) Correlation: wB97 Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002071 0.000695 2 0 11 0.000570 0.000230 3 1 10 0.000076 0.000018 4 5 6 0.000015 0.000002 5 6 5 0.000013 0.000003 6 7 4 0.000012 0.000005 7 10 1 0.000006 0.000002 8 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004370 0.001964 10 0 11 0.001582 0.000595 11 3 8 0.000373 0.000148 12 3 8 0.000043 0.000015 13 3 8 0.000019 0.000003 14 10 1 0.000005 0.000002 15 10 1 0.000011 0.000008 16 10 1 0.000006 0.000003 17 9 2 0.000008 0.000004 18 10 1 0.000007 0.000004 19 9 2 0.000006 0.000002 20 10 1 0.000006 0.000002 21 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.0634 Total energy for state 1: -109.252695436849 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7140 X: D( 6) --> V( 2) amplitude = 0.7140 Excited state 2: excitation energy (eV) = 7.8831 Total energy for state 2: -109.222573263232 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9990 Excited state 3: excitation energy (eV) = 7.8831 Total energy for state 3: -109.222573263117 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9990 Excited state 4: excitation energy (eV) = 8.2332 Total energy for state 4: -109.209705178984 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7088 X: D( 6) --> V( 2) amplitude = 0.7088 Excited state 5: excitation energy (eV) = 8.2344 Total energy for state 5: -109.209664365917 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7088 X: D( 6) --> V( 1) amplitude = 0.7088 Excited state 6: excitation energy (eV) = 9.2951 Total energy for state 6: -109.170684371019 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7070 X: D( 6) --> V( 1) amplitude = -0.7070 Excited state 7: excitation energy (eV) = 9.2951 Total energy for state 7: -109.170684371019 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7070 X: D( 6) --> V( 1) amplitude = 0.7070 Excited state 8: excitation energy (eV) = 9.4513 Total energy for state 8: -109.164941890358 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9986 Excited state 9: excitation energy (eV) = 9.4513 Total energy for state 9: -109.164941890244 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9986 Excited state 10: excitation energy (eV) = 9.8365 Total energy for state 10: -109.150785877266 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7066 X: D( 6) --> V( 2) amplitude = -0.7066 Excited state 11: excitation energy (eV) = 9.8374 Total energy for state 11: -109.150754716788 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7066 X: D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2668 Total energy for state 12: -109.098224901514 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9984 Excited state 13: excitation energy (eV) = 11.2668 Total energy for state 13: -109.098224901398 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9984 Excited state 14: excitation energy (eV) = 14.4887 Total energy for state 14: -108.979822917903 Multiplicity: Singlet Trans. Mom.: 0.7654 X -0.0008 Y 0.0000 Z Strength : 0.2079 X: D( 4) --> V( 1) amplitude = 0.9991 Excited state 15: excitation energy (eV) = 14.4887 Total energy for state 15: -108.979822917790 Multiplicity: Singlet Trans. Mom.: 0.0008 X 0.7654 Y 0.0000 Z Strength : 0.2079 X: D( 4) --> V( 2) amplitude = 0.9991 Excited state 16: excitation energy (eV) = 15.4924 Total energy for state 16: -108.942935625280 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.3706 Z Strength : 0.7130 X: D( 5) --> V( 1) amplitude = 0.6989 X: D( 6) --> V( 2) amplitude = 0.6989 Excited state 17: excitation energy (eV) = 21.1920 Total energy for state 17: -108.733479336304 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9859 Excited state 18: excitation energy (eV) = 21.9099 Total energy for state 18: -108.707097575066 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9802 Excited state 19: excitation energy (eV) = 21.9099 Total energy for state 19: -108.707097574983 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9802 Excited state 20: excitation energy (eV) = 21.9828 Total energy for state 20: -108.704419575243 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.4527 Z Strength : 1.1366 X: D( 7) --> V( 3) amplitude = 0.9849 Excited state 21: excitation energy (eV) = 22.7828 Total energy for state 21: -108.675019845065 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9921 Excited state 22: excitation energy (eV) = 22.7828 Total energy for state 22: -108.675019844979 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9921 --------------------------------------------------- Total time for CIS 19.29s Total time for CIS 0.00s Total time for CIS 14.17s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.358 -14.356 -1.255 -0.681 -0.584 -0.584 -0.547 -- Virtual -- 0.094 0.094 0.525 0.707 0.725 0.725 0.757 0.876 0.876 0.921 1.354 1.566 1.566 1.669 1.669 2.062 2.062 2.524 2.713 2.713 2.955 3.418 3.723 -------------------------------------------------------------- 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 -10.0932 XY 0.0000 YY -10.0932 XZ 0.0000 YZ 0.0000 ZZ -11.6496 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 -8.0623 XXXY 0.0000 XXYY -2.6874 XYYY 0.0000 YYYY -8.0623 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.1049 XYZZ 0.0000 YYZZ -6.1049 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.8589 ----------------------------------------------------------------- Archival summary: 1\1\dellman\SP\ProcedureUnspecified\6-31G*\N2\emil\2009Tue32009\0\\#,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.10456\\\@ Total job time: 14.48s(wall), 19.87s(cpu) Tue Feb 3 15:14:33 2009 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...