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 Mar 26 02:43:31 2011 Host: DFT 0 Using version located at /home/spooky/QC.032311/qchem/bin/qchem 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 Total Memory Limit in MB = 2000 Mega-Array Size in MB = 62 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Applications of LB94 xc potential to N$_2$ molecule. TDLDA/LB94 calculation is performed for excitation energies. $end $molecule 0 1 N 0.0000 0.0000 0.0000 N 1.0977 0.0000 0.0000 $end $rem jobtype = sp exchange = lb94 basis = 6-311(2+,2+)G** cis_n_roots = 30 rpa = true $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.548850 2 N 0.000000 0.000000 0.548850 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.6218304903 hartrees There are 7 alpha and 7 beta electrons Requested basis set is 6-311(2+,2+)G(d,p) There are 14 shells and 52 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB finished with qalloc call Distance Matrix (Angstroms) N ( 1) N ( 2) 1.097700 Job number = 2, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 2 <1-21|1-21> Symmetry turned off temporarily Using the largest function pair in Schwarz integrals Total number of integrals generated = 29955 Symmetry turned back on A cutoff of 1.0D-11 yielded 105 shell pairs There are 1458 function pairs ( 1575 Cartesian) Job number = 11, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 11 <1-21|22-22> Total number of integrals generated = 3150 Smallest overlap matrix eigenvalue = 6.66E-06 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational scfman initvdwdat A restricted Kohn-Sham SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 1.0000 Slater + 1.0000 LBX Correlation: 1.0000 PW92 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Requested basis set is 6-311(2+,2+)G(d,p) There are 14 shells and 52 basis functions Automatically selecting CFMM grain Grain Lo Hi 0 0 Autograin says CFMM not worth it Job number = 2, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 2 <1-21|1-21> Symmetry turned off temporarily Total number of integrals generated = 29955 Symmetry turned back on A cutoff of 1.0D-11 yielded 105 shell pairs There are 1458 function pairs ( 1575 Cartesian) Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Total number of integrals generated = 1255290 J matrix CPU time. AOints + FTC: 0.13 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.14 s wall 0.14 s Total DFTman time = 0.14 CPUs 0.14 Wall Fock build time: 0.29 s (CPU) 0.29 s (wall) DIIS Errors: Max 7.22E-01 RMS 8.48E-02 Current DIIS subspace size = 1 REM_GRID_RESTART_DIIS = 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -110.5217694818 8.48E-02 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.16 s Total DFTman time = 0.16 CPUs 0.16 Wall Fock build time: 0.26 s (CPU) 0.26 s (wall) DIIS Errors: Max 6.33E-02 RMS 7.01E-03 Current DIIS subspace size = 2 REM_GRID_RESTART_DIIS = 0 2 -110.6671748910 7.01E-03 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.25 s Total DFTman time = 0.16 CPUs 0.25 Wall Fock build time: 0.26 s (CPU) 0.35 s (wall) DIIS Errors: Max 4.25E-02 RMS 5.53E-03 Current DIIS subspace size = 3 REM_GRID_RESTART_DIIS = 0 3 -110.6381587959 5.53E-03 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.26 s Total DFTman time = 0.16 CPUs 0.26 Wall Fock build time: 0.26 s (CPU) 0.46 s (wall) DIIS Errors: Max 4.25E-03 RMS 6.28E-04 Current DIIS subspace size = 4 REM_GRID_RESTART_DIIS = 0 4 -110.6404707176 6.28E-04 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.36 s Total DFTman time = 0.16 CPUs 0.36 Wall Fock build time: 0.26 s (CPU) 0.56 s (wall) DIIS Errors: Max 5.46E-04 RMS 6.28E-05 Current DIIS subspace size = 5 REM_GRID_RESTART_DIIS = 0 5 -110.6466843389 6.28E-05 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.26 s Total DFTman time = 0.16 CPUs 0.26 Wall Fock build time: 0.26 s (CPU) 0.45 s (wall) DIIS Errors: Max 1.89E-05 RMS 2.22E-06 Current DIIS subspace size = 6 REM_GRID_RESTART_DIIS = 0 6 -110.6462007331 2.22E-06 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.16 s Total DFTman time = 0.16 CPUs 0.16 Wall Fock build time: 0.26 s (CPU) 0.25 s (wall) DIIS Errors: Max 5.15E-07 RMS 5.56E-08 Current DIIS subspace size = 7 REM_GRID_RESTART_DIIS = 0 7 -110.6461945458 5.56E-08 00000 Job number = 20, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 20 <1-21|1-21> Approximate symmetry reduction factor = 1.000000 Storing 146.50% of integrals Reusing in-core integrals buffer for job 20 J matrix CPU time. AOints + FTC: 0.10 s Target Grid is being used CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.16 s wall 0.15 s Total DFTman time = 0.16 CPUs 0.15 Wall Fock build time: 0.25 s (CPU) 0.25 s (wall) DIIS Errors: Max 4.86E-08 RMS 5.78E-09 Current DIIS subspace size = 8 REM_GRID_RESTART_DIIS = 0 8 -110.6461935836 5.78E-09 00000 Convergence criterion met --------------------------------------- SCF time: CPU 2.10 s wall 3.00 s SCF energy in the final basis set = -110.6461935836 Total energy in the final basis set = -110.6461935836 Symmetry turned off temporarily Direct TDDFT/TDA calculation will be performed Exchange: 1.0000 Slater + 1.0000 LBX Correlation: 1.0000 PW92 Using SG-1 standard quadrature grid Triplet excitation energies requested Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 2.45 s wall 4.64 s Total DFTman time = 2.45 CPUs 4.64 Wall 1 2 28 0.020298 0.002207 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.53 s wall 6.29 s Total DFTman time = 3.53 CPUs 6.29 Wall 2 2 28 0.000410 0.000080 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 4.02 s wall 7.29 s Total DFTman time = 4.02 CPUs 7.29 Wall 3 30 0 0.000004 0.000001 Roots Converged ------------------------------------------------------------------------------ TDDFT/TDA : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Aoints 0.0000E+00 ( 0.0) 0.0000E+00 ( 0.0) 0.1889E-02 ( 0.0) dft part 0.1000E+02 (99.0) 0.3700E-04 (92.5) 0.1823E+02 (99.5) ------------------------------------------------------------------------------ Grand Totals 0.1010E+02 0.4000E-04 0.1833E+02 ------------------------------------------------------------------------------ --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 2.50 s wall 5.94 s Total DFTman time = 2.50 CPUs 5.94 Wall 4 2 28 0.081992 0.020439 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.98 s wall 4.03 s Total DFTman time = 3.98 CPUs 4.03 Wall 5 2 28 0.004780 0.001198 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 4.41 s wall 8.82 s Total DFTman time = 4.41 CPUs 8.82 Wall 6 23 7 0.000434 0.000316 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 1.20 s wall 2.40 s Total DFTman time = 1.20 CPUs 2.40 Wall 7 28 2 0.000010 0.000003 Job number = 30, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 30 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.45 s wall 0.85 s Total DFTman time = 0.45 CPUs 0.85 Wall 8 30 0 0.000006 0.000001 Roots Converged ------------------------------------------------------------------------------ TDDFT/TDA : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Aoints 0.6268E+01 (33.0) 0.6000E-05 ( 4.2) 0.1071E+02 (32.2) dft part 0.1255E+02 (66.0) 0.1300E-03 (91.5) 0.2205E+02 (66.3) ------------------------------------------------------------------------------ Grand Totals 0.1901E+02 0.1420E-03 0.3324E+02 ------------------------------------------------------------------------------ --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.2558 Total energy for state 1: -110.379547899078 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9997 Excited state 2: excitation energy (eV) = 7.2558 Total energy for state 2: -110.379547899067 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9997 Excited state 3: excitation energy (eV) = 7.8199 Total energy for state 3: -110.358816614130 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7053 D( 6) --> V( 2) amplitude = 0.7053 Excited state 4: excitation energy (eV) = 8.6560 Total energy for state 4: -110.328091141371 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7067 D( 6) --> V( 2) amplitude = 0.7067 Excited state 5: excitation energy (eV) = 8.6562 Total energy for state 5: -110.328084298676 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7067 D( 6) --> V( 1) amplitude = 0.7067 Excited state 6: excitation energy (eV) = 8.8412 Total energy for state 6: -110.321287033672 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9971 Excited state 7: excitation energy (eV) = 8.8412 Total energy for state 7: -110.321287033662 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9971 Excited state 8: excitation energy (eV) = 9.4637 Total energy for state 8: -110.298407201700 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7071 D( 6) --> V( 1) amplitude = 0.7071 Excited state 9: excitation energy (eV) = 9.4637 Total energy for state 9: -110.298407201700 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7071 D( 6) --> V( 1) amplitude = -0.7071 Excited state 10: excitation energy (eV) = 10.0930 Total energy for state 10: -110.275282440862 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7068 D( 6) --> V( 2) amplitude = 0.7068 Excited state 11: excitation energy (eV) = 10.0932 Total energy for state 11: -110.275275415910 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7068 D( 6) --> V( 1) amplitude = 0.7068 Excited state 12: excitation energy (eV) = 10.1899 Total energy for state 12: -110.271723315237 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9987 Excited state 13: excitation energy (eV) = 10.1899 Total energy for state 13: -110.271723315226 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9987 Excited state 14: excitation energy (eV) = 12.2237 Total energy for state 14: -110.196979080625 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9982 Excited state 15: excitation energy (eV) = 12.7442 Total energy for state 15: -110.177852458916 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9893 Excited state 16: excitation energy (eV) = 13.3965 Total energy for state 16: -110.153881894834 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 4) amplitude = 0.9974 Excited state 17: excitation energy (eV) = 13.4157 Total energy for state 17: -110.153176940336 Multiplicity: Singlet Trans. Mom.: -0.5232 X 0.0000 Y 0.0000 Z Strength : 0.0900 D( 4) --> V( 1) amplitude = 0.8144 D( 7) --> V( 5) amplitude = 0.5575 Excited state 18: excitation energy (eV) = 13.4157 Total energy for state 18: -110.153176940287 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.5232 Y 0.0000 Z Strength : 0.0900 D( 4) --> V( 2) amplitude = 0.8144 D( 7) --> V( 6) amplitude = 0.5575 Excited state 19: excitation energy (eV) = 13.4861 Total energy for state 19: -110.150587427212 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 5) amplitude = 0.9893 Excited state 20: excitation energy (eV) = 13.4861 Total energy for state 20: -110.150587427084 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 6) amplitude = 0.9893 Excited state 21: excitation energy (eV) = 13.5006 Total energy for state 21: -110.150056904526 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.8576 Z Strength : 0.2433 D( 7) --> V( 4) amplitude = 0.9946 Excited state 22: excitation energy (eV) = 13.5555 Total energy for state 22: -110.148036933156 Multiplicity: Singlet Trans. Mom.: 0.9413 X 0.0000 Y 0.0000 Z Strength : 0.2943 D( 4) --> V( 1) amplitude = -0.5383 D( 7) --> V( 5) amplitude = 0.8291 Excited state 23: excitation energy (eV) = 13.5555 Total energy for state 23: -110.148036933067 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.9413 Y 0.0000 Z Strength : 0.2943 D( 4) --> V( 2) amplitude = -0.5383 D( 7) --> V( 6) amplitude = 0.8291 Excited state 24: excitation energy (eV) = 13.9293 Total energy for state 24: -110.134302537270 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9885 Excited state 25: excitation energy (eV) = 13.9293 Total energy for state 25: -110.134302537263 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9885 Excited state 26: excitation energy (eV) = 14.0708 Total energy for state 26: -110.129099576669 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.3501 Y 0.0000 Z Strength : 0.0422 D( 6) --> V( 3) amplitude = 0.9882 Excited state 27: excitation energy (eV) = 14.0708 Total energy for state 27: -110.129099576660 Multiplicity: Singlet Trans. Mom.: 0.3501 X 0.0000 Y 0.0000 Z Strength : 0.0422 D( 5) --> V( 3) amplitude = 0.9882 Excited state 28: excitation energy (eV) = 14.7558 Total energy for state 28: -110.103928845480 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 7) amplitude = 0.9988 Excited state 29: excitation energy (eV) = 14.7834 Total energy for state 29: -110.102911934565 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 7) amplitude = 0.9696 Excited state 30: excitation energy (eV) = 14.9629 Total energy for state 30: -110.096315775126 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.0091 Z Strength : 0.3733 D( 4) --> V( 3) amplitude = 0.7704 D( 5) --> V( 1) amplitude = -0.3794 D( 6) --> V( 2) amplitude = -0.3794 Excited state 31: excitation energy (eV) = 14.9699 Total energy for state 31: -110.096060172017 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 5) amplitude = 0.7040 D( 6) --> V( 6) amplitude = 0.7040 Excited state 32: excitation energy (eV) = 15.0842 Total energy for state 32: -110.091858785659 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 5) amplitude = -0.7069 D( 6) --> V( 6) amplitude = 0.7069 Excited state 33: excitation energy (eV) = 15.0842 Total energy for state 33: -110.091857627771 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 6) amplitude = 0.7069 D( 6) --> V( 5) amplitude = 0.7069 Excited state 34: excitation energy (eV) = 15.0944 Total energy for state 34: -110.091484165728 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 4) amplitude = 0.9918 Excited state 35: excitation energy (eV) = 15.0944 Total energy for state 35: -110.091484165723 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 4) amplitude = 0.9918 Excited state 36: excitation energy (eV) = 15.1351 Total energy for state 36: -110.089987271448 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 6) amplitude = 0.7071 D( 6) --> V( 5) amplitude = 0.7071 Excited state 37: excitation energy (eV) = 15.1352 Total energy for state 37: -110.089986498866 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 5) amplitude = 0.7071 D( 6) --> V( 6) amplitude = -0.7071 Excited state 38: excitation energy (eV) = 15.1854 Total energy for state 38: -110.088139925768 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 6) amplitude = 0.7071 D( 6) --> V( 5) amplitude = -0.7071 Excited state 39: excitation energy (eV) = 15.1854 Total energy for state 39: -110.088139925768 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 6) amplitude = 0.7071 D( 6) --> V( 5) amplitude = -0.7071 Excited state 40: excitation energy (eV) = 15.1933 Total energy for state 40: -110.087851343804 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 4) amplitude = 0.9970 Excited state 41: excitation energy (eV) = 15.1933 Total energy for state 41: -110.087851343796 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 4) amplitude = 0.9970 Excited state 42: excitation energy (eV) = 15.4003 Total energy for state 42: -110.080244617644 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 3) amplitude = 0.9940 Excited state 43: excitation energy (eV) = 15.4064 Total energy for state 43: -110.080020525615 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 8) amplitude = 0.9975 Excited state 44: excitation energy (eV) = 15.4064 Total energy for state 44: -110.080020525432 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 9) amplitude = 0.9975 Excited state 45: excitation energy (eV) = 15.4222 Total energy for state 45: -110.079438496878 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 8) amplitude = 0.9923 Excited state 46: excitation energy (eV) = 15.4222 Total energy for state 46: -110.079438496697 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 9) amplitude = 0.9923 Excited state 47: excitation energy (eV) = 15.6362 Total energy for state 47: -110.071572519480 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 4) amplitude = 0.2389 D( 5) --> V( 5) amplitude = 0.6397 D( 6) --> V( 6) amplitude = 0.6397 D( 7) --> V( 7) amplitude = 0.2322 Excited state 48: excitation energy (eV) = 16.3141 Total energy for state 48: -110.046663211589 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.4694 Z Strength : 0.0881 D( 4) --> V( 3) amplitude = -0.3042 D( 7) --> V( 10) amplitude = 0.8797 Excited state 49: excitation energy (eV) = 16.3390 Total energy for state 49: -110.045748111123 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 10) amplitude = 0.9966 Excited state 50: excitation energy (eV) = 16.4069 Total energy for state 50: -110.043251654153 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 7) amplitude = 0.9994 Excited state 51: excitation energy (eV) = 16.4069 Total energy for state 51: -110.043251654144 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 7) amplitude = 0.9994 Excited state 52: excitation energy (eV) = 16.4963 Total energy for state 52: -110.039964706772 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.3404 Y 0.0000 Z Strength : 0.0468 D( 6) --> V( 7) amplitude = 0.9949 Excited state 53: excitation energy (eV) = 16.4963 Total energy for state 53: -110.039964706764 Multiplicity: Singlet Trans. Mom.: -0.3404 X 0.0000 Y 0.0000 Z Strength : 0.0468 D( 5) --> V( 7) amplitude = 0.9949 Excited state 54: excitation energy (eV) = 16.4968 Total energy for state 54: -110.039946356616 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.3836 Z Strength : 0.0595 D( 4) --> V( 3) amplitude = -0.4665 D( 5) --> V( 8) amplitude = -0.4550 D( 6) --> V( 9) amplitude = -0.4550 D( 7) --> V( 10) amplitude = -0.4697 Excited state 55: excitation energy (eV) = 16.5158 Total energy for state 55: -110.039250781783 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 4) amplitude = 0.8234 D( 7) --> V( 11) amplitude = -0.5584 Excited state 56: excitation energy (eV) = 16.6538 Total energy for state 56: -110.034176932233 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 5) amplitude = 0.9973 Excited state 57: excitation energy (eV) = 16.6538 Total energy for state 57: -110.034176932103 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 6) amplitude = 0.9973 Excited state 58: excitation energy (eV) = 16.7122 Total energy for state 58: -110.032029913377 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 5) amplitude = 0.9990 Excited state 59: excitation energy (eV) = 16.7122 Total energy for state 59: -110.032029913250 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 6) amplitude = 0.9990 Excited state 60: excitation energy (eV) = 16.7215 Total energy for state 60: -110.031690647036 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 4) amplitude = 0.7473 D( 7) --> V( 11) amplitude = 0.6619 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 1.0000 Slater + 1.0000 LBX Correlation: 1.0000 PW92 Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.44 s wall 4.00 s Total DFTman time = 3.44 CPUs 4.00 Wall 1 2 28 0.000824 0.000258 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 4.43 s wall 4.43 s Total DFTman time = 4.43 CPUs 4.43 Wall 2 6 24 0.000192 0.000060 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.95 s wall 3.95 s Total DFTman time = 3.95 CPUs 3.95 Wall 3 22 8 0.000022 0.000003 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 1.41 s wall 1.41 s Total DFTman time = 1.41 CPUs 1.41 Wall 4 28 2 0.000015 0.000002 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.46 s wall 0.46 s Total DFTman time = 0.46 CPUs 0.46 Wall 5 27 3 0.000015 0.000001 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.62 s wall 0.62 s Total DFTman time = 0.62 CPUs 0.62 Wall 6 29 1 0.000013 0.000001 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.30 s wall 0.29 s Total DFTman time = 0.30 CPUs 0.29 Wall 7 29 1 0.000012 0.000001 CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.30 s wall 0.29 s Total DFTman time = 0.30 CPUs 0.29 Wall 8 30 0 0.000011 0.000001 Roots Converged ------------------------------------------------------------------------------ TDDFT/TDA : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Aoints 0.0000E+00 ( 0.0) 0.0000E+00 ( 0.0) 0.2240E-02 ( 0.0) dft part 0.1492E+02 (97.4) 0.1590E-03 (97.5) 0.1547E+02 (97.4) ------------------------------------------------------------------------------ Grand Totals 0.1532E+02 0.1630E-03 0.1588E+02 ------------------------------------------------------------------------------ --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.86 s wall 3.86 s Total DFTman time = 3.86 CPUs 3.86 Wall 9 4 26 0.002581 0.000474 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 4.24 s wall 4.24 s Total DFTman time = 4.24 CPUs 4.24 Wall 10 4 26 0.001264 0.000385 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 4.39 s wall 4.39 s Total DFTman time = 4.39 CPUs 4.39 Wall 11 10 20 0.000260 0.000101 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 3.41 s wall 3.41 s Total DFTman time = 3.41 CPUs 3.41 Wall 12 25 5 0.000027 0.000007 Job number = 31, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 31 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.95 s wall 0.95 s Total DFTman time = 0.95 CPUs 0.95 Wall 13 28 2 0.000012 0.000002 Job number = 30, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 30 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.46 s wall 0.45 s Total DFTman time = 0.46 CPUs 0.45 Wall 14 27 3 0.000012 0.000001 Job number = 30, Threshold = 1.00E-11 Integral type ranges set in mkLRange.C for JobNum: 30 <1-21|1-21> Storing 146.50% of integrals CPU 0.00 s wall 0.00 s NTotSigB2 = 73638 Total Number of Grid Points = 6428 CPU 0.62 s wall 0.62 s Total DFTman time = 0.62 CPUs 0.62 Wall 15 30 0 0.000009 0.000001 Roots Converged ------------------------------------------------------------------------------ TDDFT/TDA : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Aoints 0.7536E+01 (29.1) 0.5000E-05 ( 2.3) 0.7557E+01 (29.2) dft part 0.1793E+02 (69.3) 0.2060E-03 (94.9) 0.1792E+02 (69.2) ------------------------------------------------------------------------------ Grand Totals 0.2588E+02 0.2170E-03 0.2590E+02 ------------------------------------------------------------------------------ --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.2162 Total energy for state 1: -110.381003260330 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 1.0006 Excited state 2: excitation energy (eV) = 7.2162 Total energy for state 2: -110.381003260320 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 1.0006 Excited state 3: excitation energy (eV) = 7.5800 Total energy for state 3: -110.367634623705 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7096 X: D( 6) --> V( 2) amplitude = 0.7096 Excited state 4: excitation energy (eV) = 8.6003 Total energy for state 4: -110.330138507398 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7076 X: D( 6) --> V( 2) amplitude = 0.7076 Excited state 5: excitation energy (eV) = 8.6005 Total energy for state 5: -110.330130799264 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7076 X: D( 6) --> V( 1) amplitude = 0.7076 Excited state 6: excitation energy (eV) = 8.7215 Total energy for state 6: -110.325684925087 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9998 Excited state 7: excitation energy (eV) = 8.7215 Total energy for state 7: -110.325684925077 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9998 Excited state 8: excitation energy (eV) = 9.4637 Total energy for state 8: -110.298407201700 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7071 X: D( 6) --> V( 1) amplitude = 0.7071 Excited state 9: excitation energy (eV) = 9.4637 Total energy for state 9: -110.298407201700 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7071 X: D( 6) --> V( 1) amplitude = -0.7071 Excited state 10: excitation energy (eV) = 10.0618 Total energy for state 10: -110.276430308478 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7072 X: D( 6) --> V( 2) amplitude = 0.7072 Excited state 11: excitation energy (eV) = 10.0620 Total energy for state 11: -110.276423588507 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7072 X: D( 6) --> V( 1) amplitude = 0.7072 Excited state 12: excitation energy (eV) = 10.1347 Total energy for state 12: -110.273748656826 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9995 Excited state 13: excitation energy (eV) = 10.1347 Total energy for state 13: -110.273748656815 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9995 Excited state 14: excitation energy (eV) = 12.2144 Total energy for state 14: -110.197324379757 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9981 Excited state 15: excitation energy (eV) = 12.7031 Total energy for state 15: -110.179363428791 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9923 Excited state 16: excitation energy (eV) = 13.0601 Total energy for state 16: -110.166242548353 Multiplicity: Singlet Trans. Mom.: -0.7592 X 0.0054 Y 0.0000 Z Strength : 0.1844 X: D( 4) --> V( 1) amplitude = 0.9880 Excited state 17: excitation energy (eV) = 13.0601 Total energy for state 17: -110.166242548341 Multiplicity: Singlet Trans. Mom.: -0.0054 X -0.7592 Y 0.0000 Z Strength : 0.1844 X: D( 4) --> V( 2) amplitude = 0.9880 Excited state 18: excitation energy (eV) = 13.3907 Total energy for state 18: -110.154095793869 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 4) amplitude = 0.9972 Excited state 19: excitation energy (eV) = 13.4822 Total energy for state 19: -110.150733420330 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.9448 Z Strength : 0.2948 X: D( 7) --> V( 4) amplitude = 0.9810 Excited state 20: excitation energy (eV) = 13.4844 Total energy for state 20: -110.150650552835 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 5) amplitude = 0.9887 Excited state 21: excitation energy (eV) = 13.4844 Total energy for state 21: -110.150650552707 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 6) amplitude = 0.9887 Excited state 22: excitation energy (eV) = 13.5159 Total energy for state 22: -110.149494872644 Multiplicity: Singlet Trans. Mom.: 0.5717 X 0.0000 Y 0.0000 Z Strength : 0.1082 X: D( 7) --> V( 5) amplitude = 0.9932 Excited state 23: excitation energy (eV) = 13.5159 Total energy for state 23: -110.149494872518 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.5717 Y 0.0000 Z Strength : 0.1082 X: D( 7) --> V( 6) amplitude = 0.9932 Excited state 24: excitation energy (eV) = 13.9267 Total energy for state 24: -110.134396862430 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9879 Excited state 25: excitation energy (eV) = 13.9267 Total energy for state 25: -110.134396862424 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9879 Excited state 26: excitation energy (eV) = 14.0611 Total energy for state 26: -110.129457733560 Multiplicity: Singlet Trans. Mom.: 0.0028 X 0.4268 Y 0.0000 Z Strength : 0.0627 X: D( 6) --> V( 3) amplitude = 0.9964 Excited state 27: excitation energy (eV) = 14.0611 Total energy for state 27: -110.129457733551 Multiplicity: Singlet Trans. Mom.: 0.4268 X -0.0028 Y 0.0000 Z Strength : 0.0627 X: D( 5) --> V( 3) amplitude = 0.9964 Excited state 28: excitation energy (eV) = 14.2980 Total energy for state 28: -110.120750455436 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.0785 Z Strength : 0.4074 X: D( 4) --> V( 3) amplitude = 0.5038 X: D( 5) --> V( 1) amplitude = -0.5575 X: D( 6) --> V( 2) amplitude = -0.5575 Excited state 29: excitation energy (eV) = 14.7543 Total energy for state 29: -110.103983552619 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 7) amplitude = 0.9987 Excited state 30: excitation energy (eV) = 14.7795 Total energy for state 30: -110.103057284050 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 7) amplitude = 0.9717 Excited state 31: excitation energy (eV) = 14.9617 Total energy for state 31: -110.096359650348 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 5) amplitude = 0.7038 X: D( 6) --> V( 6) amplitude = 0.7038 Excited state 32: excitation energy (eV) = 15.0831 Total energy for state 32: -110.091898713690 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 5) amplitude = -0.7069 X: D( 6) --> V( 6) amplitude = 0.7069 Excited state 33: excitation energy (eV) = 15.0832 Total energy for state 33: -110.091897535412 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 6) amplitude = 0.7069 X: D( 6) --> V( 5) amplitude = 0.7069 Excited state 34: excitation energy (eV) = 15.0913 Total energy for state 34: -110.091598157945 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 4) amplitude = 0.9914 Excited state 35: excitation energy (eV) = 15.0913 Total energy for state 35: -110.091598157940 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 4) amplitude = 0.9914 Excited state 36: excitation energy (eV) = 15.1351 Total energy for state 36: -110.089990430225 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 6) amplitude = 0.7071 X: D( 6) --> V( 5) amplitude = 0.7071 Excited state 37: excitation energy (eV) = 15.1351 Total energy for state 37: -110.089989654962 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 5) amplitude = 0.7071 X: D( 6) --> V( 6) amplitude = -0.7071 Excited state 38: excitation energy (eV) = 15.1854 Total energy for state 38: -110.088139925768 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 6) amplitude = 0.7071 X: D( 6) --> V( 5) amplitude = -0.7071 Excited state 39: excitation energy (eV) = 15.1854 Total energy for state 39: -110.088139925768 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 6) amplitude = 0.7071 X: D( 6) --> V( 5) amplitude = -0.7071 Excited state 40: excitation energy (eV) = 15.1866 Total energy for state 40: -110.088096723558 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 4) amplitude = 0.9963 Excited state 41: excitation energy (eV) = 15.1866 Total energy for state 41: -110.088096723551 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 4) amplitude = 0.9963 Excited state 42: excitation energy (eV) = 15.3915 Total energy for state 42: -110.080567680043 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 3) amplitude = 0.9934 Excited state 43: excitation energy (eV) = 15.4045 Total energy for state 43: -110.080090359409 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 8) amplitude = 0.9965 Excited state 44: excitation energy (eV) = 15.4045 Total energy for state 44: -110.080090359226 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 9) amplitude = 0.9965 Excited state 45: excitation energy (eV) = 15.4212 Total energy for state 45: -110.079476137176 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 8) amplitude = 0.9919 Excited state 46: excitation energy (eV) = 15.4212 Total energy for state 46: -110.079476136995 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 9) amplitude = 0.9919 Excited state 47: excitation energy (eV) = 15.5864 Total energy for state 47: -110.073403565344 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 5) amplitude = 0.6514 X: D( 6) --> V( 6) amplitude = 0.6514 X: D( 7) --> V( 7) amplitude = 0.2271 Excited state 48: excitation energy (eV) = 16.1160 Total energy for state 48: -110.053942685140 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.4015 Z Strength : 0.0637 X: D( 4) --> V( 3) amplitude = -0.7941 X: D( 5) --> V( 1) amplitude = -0.2264 X: D( 5) --> V( 8) amplitude = -0.2689 X: D( 6) --> V( 2) amplitude = -0.2264 X: D( 6) --> V( 9) amplitude = -0.2689 X: D( 7) --> V( 10) amplitude = 0.2869 Excited state 49: excitation energy (eV) = 16.3379 Total energy for state 49: -110.045787114237 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 10) amplitude = 0.9962 Excited state 50: excitation energy (eV) = 16.3798 Total energy for state 50: -110.044248659253 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0803 Z Strength : 0.0026 X: D( 7) --> V( 10) amplitude = -0.9553 Excited state 51: excitation energy (eV) = 16.4063 Total energy for state 51: -110.043274590872 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 7) amplitude = 0.9994 Excited state 52: excitation energy (eV) = 16.4063 Total energy for state 52: -110.043274590863 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 7) amplitude = 0.9994 Excited state 53: excitation energy (eV) = 16.4866 Total energy for state 53: -110.040320541017 Multiplicity: Singlet Trans. Mom.: 0.0019 X -0.3073 Y 0.0000 Z Strength : 0.0382 X: D( 6) --> V( 7) amplitude = 0.9970 Excited state 54: excitation energy (eV) = 16.4866 Total energy for state 54: -110.040320541009 Multiplicity: Singlet Trans. Mom.: -0.3073 X -0.0019 Y 0.0000 Z Strength : 0.0382 X: D( 5) --> V( 7) amplitude = 0.9970 Excited state 55: excitation energy (eV) = 16.5079 Total energy for state 55: -110.039538912194 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 4) amplitude = 0.8180 X: D( 7) --> V( 11) amplitude = -0.5656 Excited state 56: excitation energy (eV) = 16.6519 Total energy for state 56: -110.034248318483 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 5) amplitude = 0.9972 Excited state 57: excitation energy (eV) = 16.6519 Total energy for state 57: -110.034248318352 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 6) amplitude = 0.9972 Excited state 58: excitation energy (eV) = 16.7094 Total energy for state 58: -110.032135504387 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 5) amplitude = 0.9991 Excited state 59: excitation energy (eV) = 16.7094 Total energy for state 59: -110.032135504260 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 6) amplitude = 0.9991 Excited state 60: excitation energy (eV) = 16.7203 Total energy for state 60: -110.031734059744 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 4) amplitude = 0.7571 X: D( 7) --> V( 11) amplitude = 0.6509 --------------------------------------------------- Symmetry turned back on Timing summary (seconds) CPU time 70.38s System time 0.00s Wall time 93.43s ------------------------------------------------------------------------------ CIS/TDDFT : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Aoints 0.7536E+01 (29.1) 0.5000E-05 ( 2.3) 0.7557E+01 (29.1) dft part 0.1793E+02 (69.2) 0.2060E-03 (94.9) 0.1792E+02 (69.1) ------------------------------------------------------------------------------ Grand Totals 0.2592E+02 0.2170E-03 0.2593E+02 ------------------------------------------------------------------------------ Symmetry turned off temporarily STSman time: CPU 0.00 s wall 0.00 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.953 -14.952 -1.221 -0.700 -0.644 -0.644 -0.584 -- Virtual -- -0.296 -0.296 -0.128 -0.087 -0.086 -0.086 -0.039 -0.016 -0.016 0.017 0.032 0.035 0.035 0.053 0.054 0.073 0.073 0.139 0.305 0.484 0.525 0.525 0.599 0.599 0.681 0.749 0.979 1.404 1.404 1.442 1.442 1.884 1.884 2.256 2.577 2.577 2.813 3.216 3.216 3.492 3.492 3.731 4.158 34.105 35.328 -------------------------------------------------------------- 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 -10.1225 XY 0.0000 YY -10.1225 XZ 0.0000 YZ 0.0000 ZZ -11.9943 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 -8.7651 XXXY 0.0000 XXYY -2.9217 XYYY 0.0000 YYYY -8.7651 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.4749 XYZZ 0.0000 YYZZ -6.4749 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3693 ----------------------------------------------------------------- JobOver = TRUE Total job time: 96.68s(wall), 72.59s(cpu) Sat Mar 26 02:45:08 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* *** MISSION COMPLETED -- STARFLEET OUT ***