Process 0 of 1 is on dellman2.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, 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. Additional authors for Version 4.0: A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). Intel X86 Linux Version 4.0.0.1 Beta Q-chem begins on Fri Nov 18 08:52:56 2011 Host: dellman2 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 0 1 N1 N2 N1 1.1 $end $rem jobtype force exchange omegaB97X basis 6-31G* cis_n_roots 10 rpa true SET_STATE_DERIV 2 $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 Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 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 -109.5869586773 1.46E-01 2 -109.4957304705 5.22E-03 3 -109.4984185251 1.29E-03 4 -109.4985494966 1.95E-04 5 -109.4985539242 4.32E-05 6 -109.4985541266 2.86E-06 7 -109.4985541283 1.74E-07 8 -109.4985541283 4.15E-08 9 -109.4985541283 3.75E-08 10 -109.4985541283 8.73E-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.50 s wall 1.87 s SCF energy in the final basis set = -109.4985541283 Total energy in the final basis set = -109.4985541283 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822155643 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = -0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178065701 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9955 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178065380 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9955 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187513731784 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479267364 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379173327 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) = 9.3655 Total energy for state 7: -109.154379173327 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) = 9.5892 Total energy for state 8: -109.146156326899 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9949 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156326576 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9949 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886585930 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857056676 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = -0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435780735 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9944 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435780416 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9944 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459111290 Multiplicity: Singlet Trans. Mom.: -0.8756 X -0.0200 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9927 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459110987 Multiplicity: Singlet Trans. Mom.: -0.0200 X 0.8756 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9927 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599152497 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = -0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635543377 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9907 Total energy for state 18: -108.690412290206 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9824 Excited state 19: excitation energy (eV) = 21.9907 Total energy for state 19: -108.690412289947 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9824 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169193345 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570501691 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570501388 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000022 0.000004 14 8 3 0.000009 0.000003 15 7 4 0.000044 0.000031 16 8 3 0.000009 0.000003 17 9 2 0.000012 0.000005 18 9 2 0.000007 0.000002 19 10 1 0.000004 0.000001 20 10 1 0.000005 0.000002 21 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235644638612 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = -0.7143 Excited state 2: excitation energy (eV) = 7.8506 Total energy for state 2: -109.210051556169 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9967 Excited state 3: excitation energy (eV) = 7.8506 Total energy for state 3: -109.210051555845 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9967 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851237254 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807128772 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798078825 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798078825 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758396565 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9978 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758396216 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9978 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135121950333 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091597363 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = -0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426577368 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9959 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426577046 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9959 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710849719 Multiplicity: Singlet Trans. Mom.: -0.7271 X 0.2281 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9533 X: D( 4) --> V( 2) amplitude = 0.2990 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710848856 Multiplicity: Singlet Trans. Mom.: 0.2281 X 0.7271 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = -0.2990 X: D( 4) --> V( 2) amplitude = 0.9533 Excited state 16: excitation energy (eV) = 15.5964 Total energy for state 16: -108.925395301242 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.3831 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = -0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328386698 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960097849 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9812 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960097593 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9812 Excited state 20: excitation energy (eV) = 22.0089 Total energy for state 20: -108.689740532714 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.4174 Z Strength : 1.0833 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659785724076 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9933 Excited state 22: excitation energy (eV) = 22.8240 Total energy for state 22: -108.659785723723 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9933 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.001586 0.000319 2 8 3 0.000019 0.000008 3 11 0 0.000000 0.000000 Roots Converged --------------------------------------------------- Triplets done- using as guess for singlets --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.000978 0.000152 2 4 7 0.000017 0.000007 3 11 0 0.000000 0.000000 Roots Converged --------------------------------------------------- Timing summary (seconds) CPU time 12.95s System time 0.00s Wall time 13.89s STSman time: CPU 0.00 s wall 0.00 s 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 CIS energy RPA relaxed dipole moment 1 1 0.0000000 2 0.0000000 3 -0.0000000 Magnitude: 0.000 au 0.000 Debye Gradient of XC contribution from the ground state 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 -0.6801391 0.6801391 RPA State Energy is -109.2100515562 Gradient of the state energy (including RPA Excitation Energy) 1 2 1 -0.0000000 0.0000000 2 -0.0000000 0.0000000 3 0.2814439 -0.2814439 Gradient time: CPU 1.09 s wall 1.44 s Archival summary: 1\1\dellman2\JobtypUnspecified\ProcedureUnspecified\6-31G*\2\svnadmin\FriNov1808:53:132011FriNov1808:53:132011\0\\#,JobtypUnspecified,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.1\\\@ Total job time: 17.42s(wall), 15.59s(cpu) Fri Nov 18 08:53:13 2011 ************************************************************* * * * 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 dellman2.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, 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. Additional authors for Version 4.0: A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). Intel X86 Linux Version 4.0.0.1 Beta Q-chem begins on Fri Nov 18 08:53:15 2011 Host: dellman2 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 0 1 N1 N2 N1 1.1 $end $rem jobtype force exchange omegaB97X basis 6-31G* cis_n_roots 10 rpa true SET_STATE_DERIV 2 ideriv 0 $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 Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 Finite diff step size: 1.89e-03 a.u. ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.001000 0.000000 -0.550000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-03 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational 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 -109.5869574491 1.46E-01 2 -109.4957304672 5.22E-03 3 -109.4984185274 1.29E-03 4 -109.4985495001 1.95E-04 5 -109.4985539276 4.32E-05 6 -109.4985541301 2.86E-06 7 -109.4985541318 1.72E-07 8 -109.4985541318 1.66E-08 9 -109.4985541318 1.95E-08 10 -109.4985541318 1.31E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.53 s wall 2.02 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822521003 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305360 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9976 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178304275 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9976 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514096110 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631703 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379536275 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) = 9.3655 Total energy for state 7: -109.154379536275 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) = 9.5892 Total energy for state 8: -109.146156584543 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9960 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156583399 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9960 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886943660 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857414301 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = -0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876198 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9964 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435875464 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9964 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459192942 Multiplicity: Singlet Trans. Mom.: -0.8758 X -0.0086 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9930 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459192699 Multiplicity: Singlet Trans. Mom.: -0.0086 X 0.8758 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9930 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599506181 Multiplicity: Singlet Trans. Mom.: 0.0014 X 0.0000 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = -0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635813600 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412728520 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412725428 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169327229 Multiplicity: Singlet Trans. Mom.: 0.0015 X 0.0000 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570885066 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570882022 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783054 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000022 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032771 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798354 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) = 7.8505 Total energy for state 3: -109.210051797165 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) = 8.2370 Total energy for state 4: -109.195851613196 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504641 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444451 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444451 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758653496 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605307 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308535 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955465 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = -0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674100 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9982 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426673268 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9982 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710933812 Multiplicity: Singlet Trans. Mom.: -0.7618 X -0.0191 Y -0.0007 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9987 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710933626 Multiplicity: Singlet Trans. Mom.: -0.0191 X 0.7618 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9987 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470734 Multiplicity: Singlet Trans. Mom.: 0.0013 X 0.0000 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = -0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328658509 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960540571 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960537481 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736508814 Multiplicity: Singlet Trans. Mom.: 0.0013 X 0.0000 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786109480 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9934 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785362230 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9934 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517984 --------------------------------------------------- Timing summary (seconds) CPU time 6.92s System time 0.00s Wall time 7.46s STSman time: CPU 0.00 s wall 0.00 s 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 0.0014 YZ 0.0000 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX -0.0151 XXY 0.0000 XYY -0.0050 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.0058 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 0.0092 XXYZ 0.0000 XYYZ 0.0031 YYYZ 0.0000 XXZZ -6.0522 XYZZ 0.0000 YYZZ -6.0521 XZZZ 0.0112 YZZZ 0.0000 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N -0.001000 0.000000 -0.550000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985476521 2.65E-04 2 -109.4985538201 2.85E-05 3 -109.4985540923 1.02E-05 4 -109.4985541291 2.22E-06 5 -109.4985541317 4.78E-07 6 -109.4985541318 3.40E-08 7 -109.4985541318 1.13E-08 8 -109.4985541318 7.18E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.22 s wall 1.45 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520607 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305977 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9978 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178304930 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9978 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095717 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631311 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379535880 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) = 9.3655 Total energy for state 7: -109.154379535880 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) = 9.5892 Total energy for state 8: -109.146156585092 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) = 9.5892 Total energy for state 9: -109.146156584008 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) = 9.8959 Total energy for state 10: -109.134886943269 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857413910 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876813 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9969 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435876119 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9969 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193413 Multiplicity: Singlet Trans. Mom.: -0.8758 X -0.0075 Y 0.0008 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9930 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193201 Multiplicity: Singlet Trans. Mom.: 0.0075 X -0.8758 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9930 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599505953 Multiplicity: Singlet Trans. Mom.: -0.0014 X 0.0000 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = 0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635810184 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724454 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412721211 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323588 Multiplicity: Singlet Trans. Mom.: -0.0015 X 0.0000 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880732 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877585 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783060 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000021 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032331 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798978 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9992 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051797829 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9992 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612792 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504236 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444054 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444054 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654113 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605934 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308144 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955073 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674728 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9985 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426673934 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9985 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934311 Multiplicity: Singlet Trans. Mom.: -0.7620 X -0.0035 Y 0.0007 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9990 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710934157 Multiplicity: Singlet Trans. Mom.: 0.0035 X -0.7620 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9990 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470386 Multiplicity: Singlet Trans. Mom.: -0.0013 X 0.0000 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328655008 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536527 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533285 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505261 Multiplicity: Singlet Trans. Mom.: -0.0013 X 0.0000 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786105138 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9934 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785357446 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9934 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517990 --------------------------------------------------- Timing summary (seconds) CPU time 6.90s System time 0.00s Wall time 7.50s STSman time: CPU 0.00 s wall 0.00 s 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 -0.0014 YZ 0.0000 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0151 XXY 0.0000 XYY 0.0050 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0058 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 -0.0092 XXYZ 0.0000 XYYZ -0.0031 YYYZ 0.0000 XXZZ -6.0522 XYZZ 0.0000 YYZZ -6.0521 XZZZ -0.0112 YZZZ 0.0000 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.001000 -0.550000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985508919 1.87E-04 2 -109.4985539759 2.02E-05 3 -109.4985541120 7.21E-06 4 -109.4985541304 1.57E-06 5 -109.4985541317 3.37E-07 6 -109.4985541318 2.93E-08 7 -109.4985541318 3.12E-08 8 -109.4985541318 5.41E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.18 s wall 1.43 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520341 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305678 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9947 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178305200 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9947 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095447 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631040 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379535605 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) = 9.3655 Total energy for state 7: -109.154379535605 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) = 9.5892 Total energy for state 8: -109.146156584778 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9948 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156584262 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9948 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886942993 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857413633 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876484 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.2907 D( 4) --> V( 2) amplitude = 0.9536 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435876347 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9536 D( 4) --> V( 2) amplitude = -0.2907 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193429 Multiplicity: Singlet Trans. Mom.: -0.8757 X -0.0154 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9928 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193080 Multiplicity: Singlet Trans. Mom.: 0.0154 X -0.8757 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9928 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599505673 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0014 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = 0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635810534 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724306 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412721479 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323943 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0015 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880707 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877736 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783057 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000022 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032051 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798677 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9968 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051798101 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9968 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612515 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807503959 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798443778 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798443778 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654371 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605548 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122307867 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091954797 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674390 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9819 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426674170 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9819 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934393 Multiplicity: Singlet Trans. Mom.: -0.7618 X -0.0179 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9988 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710933971 Multiplicity: Singlet Trans. Mom.: 0.0179 X -0.7618 Y -0.0007 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9988 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470084 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0013 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328655328 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536372 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533556 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505593 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0013 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786102134 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9934 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785360900 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9934 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517987 --------------------------------------------------- Timing summary (seconds) CPU time 6.89s System time 0.00s Wall time 7.45s STSman time: CPU 0.00 s wall 0.00 s 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 0.0014 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0050 XYY 0.0000 YYY -0.0151 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -0.0058 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 0.0031 XYYZ 0.0000 YYYZ 0.0092 XXZZ -6.0521 XYZZ 0.0000 YYZZ -6.0522 XZZZ 0.0000 YZZZ 0.0112 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 -0.001000 -0.550000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985476521 2.65E-04 2 -109.4985538201 2.85E-05 3 -109.4985540923 1.02E-05 4 -109.4985541291 2.22E-06 5 -109.4985541317 4.78E-07 6 -109.4985541318 3.37E-08 7 -109.4985541318 9.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.05 s wall 1.26 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520606 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305840 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9976 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178305124 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9976 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095707 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631300 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379535859 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) = 9.3655 Total energy for state 7: -109.154379535859 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) = 9.5892 Total energy for state 8: -109.146156584942 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9960 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156584165 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9960 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886943239 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857413879 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = -0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876652 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9962 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435876291 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9962 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193323 Multiplicity: Singlet Trans. Mom.: 0.8757 X 0.0190 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9928 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193229 Multiplicity: Singlet Trans. Mom.: 0.0190 X -0.8757 Y 0.0008 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9928 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599505801 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0014 Y 1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = -0.6413 D( 7) --> V( 3) amplitude = 0.2126 D( 7) --> V( 10) amplitude = 0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635809978 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724174 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412720999 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323399 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0015 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880563 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877248 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783058 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000021 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032339 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798840 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 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051798026 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 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612785 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504229 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444033 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444033 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654273 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605822 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308114 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955043 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = -0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674565 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9981 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426674111 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9981 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934291 Multiplicity: Singlet Trans. Mom.: 0.7620 X -0.0002 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9990 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710934127 Multiplicity: Singlet Trans. Mom.: -0.0002 X -0.7620 Y 0.0007 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9990 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470276 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0013 Y 1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = -0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328654845 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536242 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533078 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505055 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0013 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786101644 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9933 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785360282 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9933 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517988 --------------------------------------------------- Timing summary (seconds) CPU time 6.89s System time 0.00s Wall time 7.43s STSman time: CPU 0.00 s wall 0.00 s 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 -0.0014 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0050 XYY 0.0000 YYY 0.0151 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0058 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 -0.0031 XYYZ 0.0000 YYYZ -0.0092 XXZZ -6.0521 XYZZ 0.0000 YYZZ -6.0522 XZZZ 0.0000 YZZZ -0.0112 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.549000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5938883796 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.099000 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 = -0.0000000045 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 = 4.36E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4998707237 3.36E-04 2 -109.4985387398 4.87E-05 3 -109.4985390094 1.78E-05 4 -109.4985390428 2.85E-06 5 -109.4985390458 7.85E-07 6 -109.4985390461 1.54E-07 7 -109.4985390461 2.04E-08 8 -109.4985390461 2.40E-08 9 -109.4985390461 1.03E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.37 s wall 1.75 s SCF energy in the final basis set = -109.4985390461 Total energy in the final basis set = -109.4985390461 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044147 0.005054 2 0 11 0.005686 0.001252 3 1 10 0.001311 0.000473 4 1 10 0.000343 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076856 0.019074 9 0 11 0.008906 0.002110 10 1 10 0.001760 0.000394 11 3 8 0.000294 0.000072 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6881 Total energy for state 1: -109.216006245200 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = -0.7038 Excited state 2: excitation energy (eV) = 7.9428 Total energy for state 2: -109.206647733606 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9978 Excited state 3: excitation energy (eV) = 7.9428 Total energy for state 3: -109.206647733344 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9978 Excited state 4: excitation energy (eV) = 8.4855 Total energy for state 4: -109.186701058235 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 5: excitation energy (eV) = 8.4865 Total energy for state 5: -109.186666394442 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3871 Total energy for state 6: -109.153569831702 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 7: excitation energy (eV) = 9.3871 Total energy for state 7: -109.153569831702 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 8: excitation energy (eV) = 9.6043 Total energy for state 8: -109.145587118696 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) = 9.6043 Total energy for state 9: -109.145587118431 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) = 9.9172 Total energy for state 10: -109.134088539996 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.9180 Total energy for state 11: -109.134058864755 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = -0.7066 Excited state 12: excitation energy (eV) = 11.3015 Total energy for state 12: -109.083218162283 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9969 Excited state 13: excitation energy (eV) = 11.3015 Total energy for state 13: -109.083218162021 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9969 Excited state 14: excitation energy (eV) = 14.7831 Total energy for state 14: -108.955271051260 Multiplicity: Singlet Trans. Mom.: -0.8758 X 0.0084 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9930 Excited state 15: excitation energy (eV) = 14.7831 Total energy for state 15: -108.955271050996 Multiplicity: Singlet Trans. Mom.: 0.0084 X 0.8758 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9930 Excited state 16: excitation energy (eV) = 17.5709 Total energy for state 16: -108.852818768894 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.5717 Z Strength : 1.0633 D( 5) --> V( 1) amplitude = -0.6416 D( 6) --> V( 2) amplitude = 0.6416 D( 7) --> V( 10) amplitude = 0.2498 Excited state 17: excitation energy (eV) = 21.1568 Total energy for state 17: -108.721042545326 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 22.0166 Total energy for state 18: -108.689445322370 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 22.0166 Total energy for state 19: -108.689445322226 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.1411 Total energy for state 20: -108.684870367644 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.6268 Z Strength : 1.4356 D( 7) --> V( 3) amplitude = 0.9719 Excited state 21: excitation energy (eV) = 22.8798 Total energy for state 21: -108.657723255495 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9920 Excited state 22: excitation energy (eV) = 22.8798 Total energy for state 22: -108.657723255346 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9920 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985390461 Excited state energy = -109.2066477336 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002123 0.000655 2 0 11 0.000530 0.000185 3 1 10 0.000075 0.000024 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004360 0.001965 10 0 11 0.001433 0.000515 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000021 0.000004 14 7 4 0.000013 0.000004 15 8 3 0.000014 0.000004 16 7 4 0.000010 0.000003 17 10 1 0.000006 0.000002 18 10 1 0.000004 0.000001 19 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1777 Total energy for state 1: -109.234764510277 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7142 X: D( 6) --> V( 2) amplitude = -0.7142 Excited state 2: excitation energy (eV) = 7.8647 Total energy for state 2: -109.209516168328 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9992 Excited state 3: excitation energy (eV) = 7.8647 Total energy for state 3: -109.209516168064 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9992 Excited state 4: excitation energy (eV) = 8.2594 Total energy for state 4: -109.195013020648 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2606 Total energy for state 5: -109.194968686230 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3486 Total energy for state 6: -109.154982840004 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 7: excitation energy (eV) = 9.3486 Total energy for state 7: -109.154982840004 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 8: excitation energy (eV) = 9.4791 Total energy for state 8: -109.150188217614 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9908 Excited state 9: excitation energy (eV) = 9.4791 Total energy for state 9: -109.150188217522 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9908 Excited state 10: excitation energy (eV) = 9.9108 Total energy for state 10: -109.134322848965 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.9117 Total energy for state 11: -109.134292350427 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = -0.7067 Excited state 12: excitation energy (eV) = 11.1929 Total energy for state 12: -109.087206341865 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9986 Excited state 13: excitation energy (eV) = 11.1929 Total energy for state 13: -109.087206341602 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9986 Excited state 14: excitation energy (eV) = 14.4226 Total energy for state 14: -108.968516569915 Multiplicity: Singlet Trans. Mom.: -0.7621 X 0.0057 Y 0.0000 Z Strength : 0.2052 X: D( 4) --> V( 1) amplitude = 0.9990 Excited state 15: excitation energy (eV) = 14.4226 Total energy for state 15: -108.968516569647 Multiplicity: Singlet Trans. Mom.: 0.0057 X 0.7621 Y 0.0000 Z Strength : 0.2052 X: D( 4) --> V( 2) amplitude = 0.9990 Excited state 16: excitation energy (eV) = 15.6187 Total energy for state 16: -108.924561368238 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.3842 Z Strength : 0.7332 X: D( 5) --> V( 1) amplitude = -0.6992 X: D( 6) --> V( 2) amplitude = 0.6992 Excited state 17: excitation energy (eV) = 21.1380 Total energy for state 17: -108.721732077846 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9747 Total energy for state 18: -108.690983688176 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9803 Excited state 19: excitation energy (eV) = 21.9747 Total energy for state 19: -108.690983688034 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9803 Excited state 20: excitation energy (eV) = 22.0191 Total energy for state 20: -108.689353153983 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.4146 Z Strength : 1.0796 X: D( 7) --> V( 3) amplitude = 0.9878 Excited state 21: excitation energy (eV) = 22.8468 Total energy for state 21: -108.658934043366 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9906 Excited state 22: excitation energy (eV) = 22.8468 Total energy for state 22: -108.658934035704 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9906 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985390461 Excited state energy = -109.2095161683 --------------------------------------------------- Timing summary (seconds) CPU time 7.28s System time 0.00s Wall time 7.85s STSman time: CPU 0.00 s wall 0.00 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.519 -1.252 -0.668 -0.574 -0.574 -0.538 -- Virtual -- 0.083 0.083 0.518 0.694 0.713 0.713 0.745 0.866 0.866 0.913 1.352 1.555 1.555 1.665 1.665 2.057 2.057 2.522 2.714 2.714 2.957 3.415 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 -10.0614 XY 0.0000 YY -10.0614 XZ 0.0000 YZ 0.0000 ZZ -11.6162 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0050 XYZ 0.0000 YYZ -0.0050 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0174 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0183 XXXY 0.0000 XXYY -2.6728 XYYY 0.0000 YYYY -8.0183 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0452 XYZZ 0.0000 YYZZ -6.0452 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.4816 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.551000 2 N 0.000000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5510293635 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.101000 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 = -0.0000000045 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 = 4.40E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4959063560 6.16E-04 2 -109.4985621866 9.33E-05 3 -109.4985630066 3.31E-05 4 -109.4985631029 1.74E-06 5 -109.4985631033 3.70E-07 6 -109.4985631033 2.97E-08 7 -109.4985631033 7.77E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.06 s wall 1.26 s SCF energy in the final basis set = -109.4985631033 Total energy in the final basis set = -109.4985631033 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044161 0.005050 2 0 11 0.005691 0.001257 3 1 10 0.001316 0.000475 4 1 10 0.000345 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076884 0.019105 9 0 11 0.008923 0.002110 10 1 10 0.001768 0.000395 11 3 8 0.000296 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6446 Total energy for state 1: -109.217630414297 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9147 Total energy for state 2: -109.207701471841 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9929 Excited state 3: excitation energy (eV) = 7.9147 Total energy for state 3: -109.207701471542 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9929 Excited state 4: excitation energy (eV) = 8.4422 Total energy for state 4: -109.188318780945 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 5: excitation energy (eV) = 8.4431 Total energy for state 5: -109.188284518312 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3439 Total energy for state 6: -109.155180931409 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) = 9.3439 Total energy for state 7: -109.155180931409 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) = 9.5742 Total energy for state 8: -109.146718663623 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9915 Excited state 9: excitation energy (eV) = 9.5742 Total energy for state 9: -109.146718663314 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9915 Excited state 10: excitation energy (eV) = 9.8746 Total energy for state 10: -109.135677064563 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8754 Total energy for state 11: -109.135647683595 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2905 Total energy for state 12: -109.083646577865 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9912 Excited state 13: excitation energy (eV) = 11.2905 Total energy for state 13: -109.083646577565 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9912 Excited state 14: excitation energy (eV) = 14.7737 Total energy for state 14: -108.955640404960 Multiplicity: Singlet Trans. Mom.: -0.8746 X 0.0474 Y 0.0000 Z Strength : 0.2777 D( 4) --> V( 1) amplitude = 0.9916 Excited state 15: excitation energy (eV) = 14.7737 Total energy for state 15: -108.955640404670 Multiplicity: Singlet Trans. Mom.: -0.0474 X -0.8746 Y 0.0000 Z Strength : 0.2777 D( 4) --> V( 2) amplitude = 0.9916 Excited state 16: excitation energy (eV) = 17.5293 Total energy for state 16: -108.854374395397 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.5674 Z Strength : 1.0550 D( 5) --> V( 1) amplitude = 0.6410 D( 6) --> V( 2) amplitude = 0.6410 D( 7) --> V( 3) amplitude = -0.2146 D( 7) --> V( 10) amplitude = -0.2505 Excited state 17: excitation energy (eV) = 21.1252 Total energy for state 17: -108.722227274659 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9878 Excited state 18: excitation energy (eV) = 21.9647 Total energy for state 18: -108.691376574621 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9826 Excited state 19: excitation energy (eV) = 21.9647 Total energy for state 19: -108.691376574094 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9826 Excited state 20: excitation energy (eV) = 22.1256 Total energy for state 20: -108.685462067080 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.6362 Z Strength : 1.4512 D( 7) --> V( 3) amplitude = 0.9709 Excited state 21: excitation energy (eV) = 22.8344 Total energy for state 21: -108.659414733815 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9918 Excited state 22: excitation energy (eV) = 22.8344 Total energy for state 22: -108.659414733264 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9918 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985631033 Excited state energy = -109.2077014718 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002135 0.000660 2 0 11 0.000533 0.000186 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 10 1 0.000009 0.000003 7 10 1 0.000007 0.000002 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004378 0.001967 10 0 11 0.001436 0.000513 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000022 0.000004 14 6 5 0.000015 0.000006 15 8 3 0.000015 0.000004 16 7 4 0.000018 0.000009 17 9 2 0.000007 0.000003 18 10 1 0.000005 0.000001 19 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1306 Total energy for state 1: -109.236516911438 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8364 Total energy for state 2: -109.210580043525 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9939 Excited state 3: excitation energy (eV) = 7.8364 Total energy for state 3: -109.210580043223 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9939 Excited state 4: excitation energy (eV) = 8.2146 Total energy for state 4: -109.196681924137 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2158 Total energy for state 5: -109.196638044921 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3051 Total energy for state 6: -109.156605758145 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 7: excitation energy (eV) = 9.3051 Total energy for state 7: -109.156605758145 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 8: excitation energy (eV) = 9.4489 Total energy for state 8: -109.151321715797 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.6725 X: D( 7) --> V( 2) amplitude = 0.7383 Excited state 9: excitation energy (eV) = 9.4489 Total energy for state 9: -109.151321699563 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.7383 X: D( 7) --> V( 2) amplitude = -0.6725 Excited state 10: excitation energy (eV) = 9.8682 Total energy for state 10: -109.135913489330 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8690 Total energy for state 11: -109.135883284318 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1818 Total energy for state 12: -109.087639986861 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9924 Excited state 13: excitation energy (eV) = 11.1818 Total energy for state 13: -109.087639986558 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9924 Excited state 14: excitation energy (eV) = 14.4129 Total energy for state 14: -108.968898350097 Multiplicity: Singlet Trans. Mom.: -0.7607 X 0.0446 Y 0.0000 Z Strength : 0.2050 X: D( 4) --> V( 1) amplitude = 0.9973 Excited state 15: excitation energy (eV) = 14.4129 Total energy for state 15: -108.968898349800 Multiplicity: Singlet Trans. Mom.: -0.0446 X -0.7607 Y 0.0000 Z Strength : 0.2050 X: D( 4) --> V( 2) amplitude = 0.9973 Excited state 16: excitation energy (eV) = 15.5742 Total energy for state 16: -108.926222804829 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.3819 Z Strength : 0.7287 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1065 Total energy for state 17: -108.722912615737 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9223 Total energy for state 18: -108.692933873905 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9813 Excited state 19: excitation energy (eV) = 21.9223 Total energy for state 19: -108.692933873380 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9813 Excited state 20: excitation energy (eV) = 21.9989 Total energy for state 20: -108.690119033731 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.4202 Z Strength : 1.0870 X: D( 7) --> V( 3) amplitude = 0.9875 Excited state 21: excitation energy (eV) = 22.8012 Total energy for state 21: -108.660634507612 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.6601 X: D( 6) --> V( 3) amplitude = 0.7422 Excited state 22: excitation energy (eV) = 22.8012 Total energy for state 22: -108.660634415899 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.7422 X: D( 6) --> V( 3) amplitude = -0.6601 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985631033 Excited state energy = -109.2105800435 --------------------------------------------------- Timing summary (seconds) CPU time 7.28s System time 0.00s Wall time 7.84s STSman time: CPU 0.00 s wall 0.00 s 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 -- 0.083 0.083 0.517 0.694 0.714 0.714 0.745 0.865 0.865 0.910 1.350 1.556 1.556 1.663 1.663 2.055 2.055 2.521 2.712 2.712 2.953 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 -10.0676 XY 0.0000 YY -10.0676 XZ 0.0000 YZ 0.0000 ZZ -11.6181 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0050 XYZ 0.0000 YYZ 0.0050 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0174 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0279 XXXY 0.0000 XXYY -2.6760 XYYY 0.0000 YYYY -8.0279 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0591 XYZZ 0.0000 YYZZ -6.0591 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5582 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.001000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4998847068 3.35E-04 2 -109.4985538253 4.87E-05 3 -109.4985540950 1.78E-05 4 -109.4985541284 2.85E-06 5 -109.4985541315 7.88E-07 6 -109.4985541318 1.73E-07 7 -109.4985541318 1.46E-07 8 -109.4985541318 1.44E-08 9 -109.4985541318 6.71E-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.37 s wall 1.63 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520687 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305724 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9978 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178304828 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9978 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095823 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631417 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379536017 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) = 9.3655 Total energy for state 7: -109.154379536017 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) = 9.5892 Total energy for state 8: -109.146156584898 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) = 9.5892 Total energy for state 9: -109.146156583952 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) = 9.8959 Total energy for state 10: -109.134886943420 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857414060 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876419 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9969 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435875874 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9969 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193091 Multiplicity: Singlet Trans. Mom.: 0.8749 X 0.0403 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9920 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193034 Multiplicity: Singlet Trans. Mom.: -0.0403 X 0.8749 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9920 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599506307 Multiplicity: Singlet Trans. Mom.: 0.0014 X 0.0000 Y 1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = 0.6413 D( 7) --> V( 3) amplitude = 0.2126 D( 7) --> V( 10) amplitude = 0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635811393 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412725875 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412722584 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169324916 Multiplicity: Singlet Trans. Mom.: -0.0015 X 0.0000 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570882298 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570879083 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783057 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000021 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032397 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798721 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9992 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051797724 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9992 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612892 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504336 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444190 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444190 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654053 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605747 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308294 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955224 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674328 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9986 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426673685 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9986 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710933981 Multiplicity: Singlet Trans. Mom.: 0.3955 X 0.6514 Y -0.0004 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.5185 X: D( 4) --> V( 2) amplitude = 0.8540 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710933974 Multiplicity: Singlet Trans. Mom.: 0.6514 X -0.3955 Y -0.0006 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.8540 X: D( 4) --> V( 2) amplitude = -0.5185 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470702 Multiplicity: Singlet Trans. Mom.: 0.0013 X 0.0000 Y 1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328656266 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960537939 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960534648 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736506570 Multiplicity: Singlet Trans. Mom.: -0.0013 X 0.0000 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786106705 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9934 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785358835 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9934 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517987 --------------------------------------------------- Timing summary (seconds) CPU time 6.93s System time 0.00s Wall time 7.47s STSman time: CPU 0.00 s wall 0.00 s 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 -0.0014 YZ 0.0000 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX -0.0151 XXY 0.0000 XYY -0.0050 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.0058 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 -0.0092 XXYZ 0.0000 XYYZ -0.0031 YYYZ 0.0000 XXZZ -6.0522 XYZZ 0.0000 YYZZ -6.0521 XZZZ -0.0112 YZZZ 0.0000 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N -0.001000 0.000000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985476521 2.65E-04 2 -109.4985538201 2.85E-05 3 -109.4985540923 1.02E-05 4 -109.4985541291 2.22E-06 5 -109.4985541317 4.78E-07 6 -109.4985541318 3.37E-08 7 -109.4985541318 9.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.28 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520857 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305847 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9970 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178304764 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9970 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095943 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631536 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379536077 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) = 9.3655 Total energy for state 7: -109.154379536076 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) = 9.5892 Total energy for state 8: -109.146156584919 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9957 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156583795 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9957 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886943437 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857414078 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876663 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9951 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435875932 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9951 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193223 Multiplicity: Singlet Trans. Mom.: -0.8758 X -0.0117 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9929 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459192951 Multiplicity: Singlet Trans. Mom.: 0.0117 X -0.8758 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9929 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599505719 Multiplicity: Singlet Trans. Mom.: 0.0014 X 0.0000 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = 0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635810058 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724611 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9827 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412721451 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9827 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323525 Multiplicity: Singlet Trans. Mom.: 0.0015 X 0.0000 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880874 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877825 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783058 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000021 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032630 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798849 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9984 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051797664 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9984 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851613035 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504479 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444254 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444253 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758653905 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605750 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308312 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955242 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674577 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9971 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426673747 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9971 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934126 Multiplicity: Singlet Trans. Mom.: -0.7614 X -0.0314 Y -0.0007 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9982 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710933914 Multiplicity: Singlet Trans. Mom.: 0.0314 X -0.7614 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9982 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470341 Multiplicity: Singlet Trans. Mom.: 0.0013 X 0.0000 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328654994 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536683 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9815 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533523 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9815 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505229 Multiplicity: Singlet Trans. Mom.: 0.0013 X 0.0000 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786105283 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9933 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785357760 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9933 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517988 --------------------------------------------------- Timing summary (seconds) CPU time 6.91s System time 0.00s Wall time 7.44s STSman time: CPU 0.00 s wall 0.00 s 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 0.0014 YZ 0.0000 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0151 XXY 0.0000 XYY 0.0050 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0058 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 0.0092 XXYZ 0.0000 XYYZ 0.0031 YYYZ 0.0000 XXZZ -6.0522 XYZZ 0.0000 YYZZ -6.0521 XZZZ 0.0112 YZZZ 0.0000 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 0.001000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985508919 1.87E-04 2 -109.4985539759 2.02E-05 3 -109.4985541120 7.21E-06 4 -109.4985541304 1.57E-06 5 -109.4985541317 3.37E-07 6 -109.4985541318 2.27E-08 7 -109.4985541318 1.78E-08 8 -109.4985541318 7.25E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.22 s wall 1.44 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520421 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305747 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9960 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178305278 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9960 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095552 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631145 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = -0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379535739 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) = 9.3655 Total energy for state 7: -109.154379535739 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) = 9.5892 Total energy for state 8: -109.146156584889 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9955 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156584350 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9955 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886943147 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857413787 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = -0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876585 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.2275 D( 4) --> V( 2) amplitude = 0.9706 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435876460 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9706 D( 4) --> V( 2) amplitude = -0.2275 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193568 Multiplicity: Singlet Trans. Mom.: -0.8757 X 0.0179 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9928 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193220 Multiplicity: Singlet Trans. Mom.: 0.0179 X 0.8757 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9928 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599506093 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0014 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = -0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635810425 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724529 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412721185 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323851 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0015 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880964 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877489 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783057 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000022 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032110 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798744 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9979 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051798178 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9979 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612614 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504058 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = -0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798443911 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798443911 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654458 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605658 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308021 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091954950 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = -0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674494 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9892 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426674281 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9892 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934530 Multiplicity: Singlet Trans. Mom.: -0.7619 X 0.0173 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9988 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710934108 Multiplicity: Singlet Trans. Mom.: 0.0173 X 0.7619 Y -0.0007 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9988 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470425 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0013 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = -0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328655357 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536595 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533261 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505568 Multiplicity: Singlet Trans. Mom.: 0.0000 X -0.0013 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786101883 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9934 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785361151 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9934 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517987 --------------------------------------------------- Timing summary (seconds) CPU time 6.91s System time 0.00s Wall time 7.45s STSman time: CPU 0.00 s wall 0.00 s 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 -0.0014 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0050 XYY 0.0000 YYY -0.0151 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -0.0058 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 -0.0031 XYYZ 0.0000 YYYZ -0.0092 XXZZ -6.0521 XYZZ 0.0000 YYZZ -6.0522 XZZZ 0.0000 YZZZ -0.0112 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 -0.001000 0.550000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724296495 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.100000 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 = -0.0000000045 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 = 4.38E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4985476521 2.65E-04 2 -109.4985538201 2.85E-05 3 -109.4985540923 1.02E-05 4 -109.4985541291 2.22E-06 5 -109.4985541317 4.78E-07 6 -109.4985541318 3.40E-08 7 -109.4985541318 1.11E-08 8 -109.4985541318 6.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.22 s wall 1.45 s SCF energy in the final basis set = -109.4985541318 Total energy in the final basis set = -109.4985541318 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044154 0.005052 2 0 11 0.005688 0.001255 3 1 10 0.001313 0.000474 4 1 10 0.000344 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076870 0.019089 9 0 11 0.008915 0.002110 10 1 10 0.001764 0.000394 11 3 8 0.000295 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6663 Total energy for state 1: -109.216822520773 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9287 Total energy for state 2: -109.207178305769 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9959 Excited state 3: excitation energy (eV) = 7.9287 Total energy for state 3: -109.207178305367 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9959 Excited state 4: excitation energy (eV) = 8.4638 Total energy for state 4: -109.187514095857 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 5: excitation energy (eV) = 8.4648 Total energy for state 5: -109.187479631450 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3655 Total energy for state 6: -109.154379535990 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) = 9.3655 Total energy for state 7: -109.154379535990 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) = 9.5892 Total energy for state 8: -109.146156584879 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9957 Excited state 9: excitation energy (eV) = 9.5892 Total energy for state 9: -109.146156584420 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9957 Excited state 10: excitation energy (eV) = 9.8959 Total energy for state 10: -109.134886943356 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = -0.7066 D( 6) --> V( 2) amplitude = 0.7066 Excited state 11: excitation energy (eV) = 9.8967 Total energy for state 11: -109.134857413997 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2959 Total energy for state 12: -109.083435876624 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.3996 D( 4) --> V( 2) amplitude = 0.9134 Excited state 13: excitation energy (eV) = 11.2959 Total energy for state 13: -109.083435876558 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9134 D( 4) --> V( 2) amplitude = -0.3996 Excited state 14: excitation energy (eV) = 14.7784 Total energy for state 14: -108.955459193614 Multiplicity: Singlet Trans. Mom.: -0.8758 X -0.0055 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9930 Excited state 15: excitation energy (eV) = 14.7784 Total energy for state 15: -108.955459193184 Multiplicity: Singlet Trans. Mom.: 0.0055 X -0.8758 Y -0.0008 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9930 Excited state 16: excitation energy (eV) = 17.5501 Total energy for state 16: -108.853599505784 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0014 Y -1.5695 Z Strength : 1.0592 D( 5) --> V( 1) amplitude = 0.6413 D( 6) --> V( 2) amplitude = 0.6413 D( 7) --> V( 3) amplitude = -0.2126 D( 7) --> V( 10) amplitude = -0.2501 Excited state 17: excitation energy (eV) = 21.1410 Total energy for state 17: -108.721635810256 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 21.9906 Total energy for state 18: -108.690412724586 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9828 Excited state 19: excitation energy (eV) = 21.9906 Total energy for state 19: -108.690412721214 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9828 Excited state 20: excitation energy (eV) = 22.1333 Total energy for state 20: -108.685169323664 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0015 Y -1.6315 Z Strength : 1.4434 D( 7) --> V( 3) amplitude = 0.9714 Excited state 21: excitation energy (eV) = 22.8571 Total energy for state 21: -108.658570880937 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9919 Excited state 22: excitation energy (eV) = 22.8571 Total energy for state 22: -108.658570877439 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9919 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2071783058 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002129 0.000658 2 0 11 0.000531 0.000185 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004369 0.001966 10 0 11 0.001435 0.000514 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000047 0.000022 14 6 5 0.000012 0.000003 15 6 5 0.000019 0.000004 16 9 2 0.000007 0.000001 17 11 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1541 Total energy for state 1: -109.235645032538 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8505 Total energy for state 2: -109.210051798769 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9978 Excited state 3: excitation energy (eV) = 7.8505 Total energy for state 3: -109.210051798271 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9978 Excited state 4: excitation energy (eV) = 8.2370 Total energy for state 4: -109.195851612945 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7093 X: D( 6) --> V( 2) amplitude = -0.7093 Excited state 5: excitation energy (eV) = 8.2382 Total energy for state 5: -109.195807504390 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3269 Total energy for state 6: -109.155798444166 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 7: excitation energy (eV) = 9.3269 Total energy for state 7: -109.155798444166 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 8: excitation energy (eV) = 9.4640 Total energy for state 8: -109.150758654529 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9987 Excited state 9: excitation energy (eV) = 9.4640 Total energy for state 9: -109.150758605682 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9987 Excited state 10: excitation energy (eV) = 9.8895 Total energy for state 10: -109.135122308231 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7067 X: D( 6) --> V( 2) amplitude = 0.7067 Excited state 11: excitation energy (eV) = 9.8903 Total energy for state 11: -109.135091955160 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1873 Total energy for state 12: -109.087426674530 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9832 Excited state 13: excitation energy (eV) = 11.1873 Total energy for state 13: -109.087426674384 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9832 Excited state 14: excitation energy (eV) = 14.4178 Total energy for state 14: -108.968710934585 Multiplicity: Singlet Trans. Mom.: -0.7620 X -0.0079 Y 0.0000 Z Strength : 0.2051 X: D( 4) --> V( 1) amplitude = 0.9990 Excited state 15: excitation energy (eV) = 14.4178 Total energy for state 15: -108.968710934082 Multiplicity: Singlet Trans. Mom.: 0.0079 X -0.7620 Y -0.0007 Z Strength : 0.2051 X: D( 4) --> V( 2) amplitude = 0.9990 Excited state 16: excitation energy (eV) = 15.5965 Total energy for state 16: -108.925394470316 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0013 Y -1.3830 Z Strength : 0.7309 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1222 Total energy for state 17: -108.722328655049 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9485 Total energy for state 18: -108.691960536656 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9816 Excited state 19: excitation energy (eV) = 21.9485 Total energy for state 19: -108.691960533295 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9816 Excited state 20: excitation energy (eV) = 22.0090 Total energy for state 20: -108.689736505289 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0013 Y -1.4177 Z Strength : 1.0837 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 21: excitation energy (eV) = 22.8240 Total energy for state 21: -108.659786101835 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9933 Excited state 22: excitation energy (eV) = 22.8241 Total energy for state 22: -108.659785360998 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9933 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985541318 Excited state energy = -109.2100517988 --------------------------------------------------- Timing summary (seconds) CPU time 6.90s System time 0.00s Wall time 7.43s STSman time: CPU 0.00 s wall 0.00 s 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 0.0014 ZZ -11.6172 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0050 XYY 0.0000 YYY 0.0151 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0058 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 0.0031 XYYZ 0.0000 YYYZ 0.0092 XXZZ -6.0521 XYZZ 0.0000 YYZZ -6.0522 XZZZ 0.0000 YZZZ 0.0112 ZZZZ -30.5199 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 0.000000 0.551000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5510293635 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.101000 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 = -0.0000000045 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 = 4.40E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.4972321896 3.35E-04 2 -109.4985627956 4.88E-05 3 -109.4985630664 1.78E-05 4 -109.4985630999 2.86E-06 5 -109.4985631030 7.89E-07 6 -109.4985631033 1.55E-07 7 -109.4985631033 2.21E-08 8 -109.4985631033 2.57E-08 9 -109.4985631033 9.80E-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.72 s SCF energy in the final basis set = -109.4985631033 Total energy in the final basis set = -109.4985631033 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044161 0.005050 2 0 11 0.005691 0.001257 3 1 10 0.001316 0.000475 4 1 10 0.000345 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076884 0.019105 9 0 11 0.008923 0.002110 10 1 10 0.001768 0.000395 11 3 8 0.000296 0.000073 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6446 Total energy for state 1: -109.217630413907 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9147 Total energy for state 2: -109.207701471819 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) = 7.9147 Total energy for state 3: -109.207701471650 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) = 8.4422 Total energy for state 4: -109.188318780678 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 5: excitation energy (eV) = 8.4431 Total energy for state 5: -109.188284517973 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3439 Total energy for state 6: -109.155180931202 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) = 9.3439 Total energy for state 7: -109.155180931202 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) = 9.5742 Total energy for state 8: -109.146718663486 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9960 Excited state 9: excitation energy (eV) = 9.5742 Total energy for state 9: -109.146718663317 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9960 Excited state 10: excitation energy (eV) = 9.8746 Total energy for state 10: -109.135677064387 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = -0.7066 Excited state 11: excitation energy (eV) = 9.8754 Total energy for state 11: -109.135647683416 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.2905 Total energy for state 12: -109.083646577239 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9968 Excited state 13: excitation energy (eV) = 11.2905 Total energy for state 13: -109.083646577069 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9968 Excited state 14: excitation energy (eV) = 14.7737 Total energy for state 14: -108.955640403942 Multiplicity: Singlet Trans. Mom.: 0.8759 X 0.0030 Y 0.0000 Z Strength : 0.2777 D( 4) --> V( 1) amplitude = 0.9930 Excited state 15: excitation energy (eV) = 14.7737 Total energy for state 15: -108.955640403776 Multiplicity: Singlet Trans. Mom.: -0.0030 X 0.8759 Y 0.0000 Z Strength : 0.2777 D( 4) --> V( 2) amplitude = 0.9930 Excited state 16: excitation energy (eV) = 17.5293 Total energy for state 16: -108.854374395886 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.5674 Z Strength : 1.0550 D( 5) --> V( 1) amplitude = 0.6410 D( 6) --> V( 2) amplitude = 0.6410 D( 7) --> V( 3) amplitude = -0.2146 D( 7) --> V( 10) amplitude = -0.2505 Excited state 17: excitation energy (eV) = 21.1252 Total energy for state 17: -108.722227272782 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9878 Excited state 18: excitation energy (eV) = 21.9647 Total energy for state 18: -108.691376572353 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9783 Excited state 19: excitation energy (eV) = 21.9647 Total energy for state 19: -108.691376572279 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9783 Excited state 20: excitation energy (eV) = 22.1256 Total energy for state 20: -108.685462065299 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.6362 Z Strength : 1.4512 D( 7) --> V( 3) amplitude = 0.9709 Excited state 21: excitation energy (eV) = 22.8344 Total energy for state 21: -108.659414731864 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9918 Excited state 22: excitation energy (eV) = 22.8344 Total energy for state 22: -108.659414731788 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9918 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985631033 Excited state energy = -109.2077014718 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002135 0.000660 2 0 11 0.000533 0.000186 3 1 10 0.000075 0.000023 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 10 1 0.000009 0.000003 7 10 1 0.000007 0.000002 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004378 0.001967 10 0 11 0.001436 0.000513 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000022 0.000004 14 6 5 0.000014 0.000005 15 8 3 0.000013 0.000004 16 7 4 0.000009 0.000002 17 10 1 0.000005 0.000002 18 10 1 0.000005 0.000002 19 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1306 Total energy for state 1: -109.236516914861 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7143 X: D( 6) --> V( 2) amplitude = 0.7143 Excited state 2: excitation energy (eV) = 7.8364 Total energy for state 2: -109.210580043516 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) = 7.8364 Total energy for state 3: -109.210580043345 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) = 8.2146 Total energy for state 4: -109.196681923858 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2158 Total energy for state 5: -109.196638044515 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3051 Total energy for state 6: -109.156605757933 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 7: excitation energy (eV) = 9.3051 Total energy for state 7: -109.156605757933 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 8: excitation energy (eV) = 9.4489 Total energy for state 8: -109.151321713484 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9969 Excited state 9: excitation energy (eV) = 9.4489 Total energy for state 9: -109.151321699550 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9969 Excited state 10: excitation energy (eV) = 9.8682 Total energy for state 10: -109.135913489157 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = -0.7067 Excited state 11: excitation energy (eV) = 9.8690 Total energy for state 11: -109.135883284135 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1818 Total energy for state 12: -109.087639986242 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) = 11.1818 Total energy for state 13: -109.087639986071 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) = 14.4129 Total energy for state 14: -108.968898349132 Multiplicity: Singlet Trans. Mom.: 0.7620 X 0.0035 Y 0.0000 Z Strength : 0.2050 X: D( 4) --> V( 1) amplitude = 0.9990 Excited state 15: excitation energy (eV) = 14.4129 Total energy for state 15: -108.968898348965 Multiplicity: Singlet Trans. Mom.: -0.0035 X 0.7620 Y 0.0000 Z Strength : 0.2050 X: D( 4) --> V( 2) amplitude = 0.9990 Excited state 16: excitation energy (eV) = 15.5742 Total energy for state 16: -108.926222462049 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.3819 Z Strength : 0.7287 X: D( 5) --> V( 1) amplitude = 0.6991 X: D( 6) --> V( 2) amplitude = 0.6991 Excited state 17: excitation energy (eV) = 21.1065 Total energy for state 17: -108.722912615354 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9223 Total energy for state 18: -108.692933871627 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9767 Excited state 19: excitation energy (eV) = 21.9223 Total energy for state 19: -108.692933871553 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9767 Excited state 20: excitation energy (eV) = 21.9986 Total energy for state 20: -108.690128550368 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 1.4203 Z Strength : 1.0873 X: D( 7) --> V( 3) amplitude = 0.9875 Excited state 21: excitation energy (eV) = 22.8012 Total energy for state 21: -108.660634425642 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) = 22.8012 Total energy for state 22: -108.660634414160 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9921 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985631033 Excited state energy = -109.2105800435 --------------------------------------------------- Timing summary (seconds) CPU time 7.26s System time 0.00s Wall time 7.83s STSman time: CPU 0.00 s wall 0.00 s 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 -- 0.083 0.083 0.517 0.694 0.714 0.714 0.745 0.865 0.865 0.910 1.350 1.556 1.556 1.663 1.663 2.055 2.055 2.521 2.712 2.712 2.953 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 -10.0676 XY 0.0000 YY -10.0676 XZ 0.0000 YZ 0.0000 ZZ -11.6181 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0050 XYZ 0.0000 YYZ -0.0050 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0174 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0279 XXXY 0.0000 XXYY -2.6760 XYYY 0.0000 YYYY -8.0279 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0591 XYZZ 0.0000 YYZZ -6.0591 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.5582 ----------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 -0.550000 2 N 0.000000 0.000000 0.549000 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5938883796 hartrees There are 7 alpha and 7 beta electrons Distance Matrix (Angstroms) N ( 1) N ( 2) 1.099000 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 = -0.0000000045 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 = 4.36E-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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.5012074539 6.17E-04 2 -109.4985381298 9.33E-05 3 -109.4985389493 3.31E-05 4 -109.4985390457 1.74E-06 5 -109.4985390461 3.69E-07 6 -109.4985390461 2.92E-08 7 -109.4985390461 3.33E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.06 s wall 1.27 s SCF energy in the final basis set = -109.4985390461 Total energy in the final basis set = -109.4985390461 Direct TDDFT/TDA calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X 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 --------------------------------------------------- 1 0 11 0.044147 0.005054 2 0 11 0.005686 0.001252 3 1 10 0.001311 0.000473 4 1 10 0.000343 0.000143 5 8 3 0.000028 0.000011 6 9 2 0.000005 0.000001 7 11 0 0.000002 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 8 0 11 0.076856 0.019074 9 0 11 0.008906 0.002110 10 1 10 0.001760 0.000394 11 3 8 0.000294 0.000072 12 5 6 0.000022 0.000007 13 11 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.6881 Total energy for state 1: -109.216006244659 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7038 D( 6) --> V( 2) amplitude = 0.7038 Excited state 2: excitation energy (eV) = 7.9428 Total energy for state 2: -109.206647733800 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9951 Excited state 3: excitation energy (eV) = 7.9428 Total energy for state 3: -109.206647733423 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9951 Excited state 4: excitation energy (eV) = 8.4855 Total energy for state 4: -109.186701057739 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 5: excitation energy (eV) = 8.4865 Total energy for state 5: -109.186666393956 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7053 D( 6) --> V( 1) amplitude = 0.7053 Excited state 6: excitation energy (eV) = 9.3871 Total energy for state 6: -109.153569831266 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) = 9.3871 Total energy for state 7: -109.153569831266 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) = 9.6043 Total energy for state 8: -109.145587118842 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 1) amplitude = 0.9928 Excited state 9: excitation energy (eV) = 9.6043 Total energy for state 9: -109.145587118476 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 2) amplitude = 0.9928 Excited state 10: excitation energy (eV) = 9.9172 Total energy for state 10: -109.134088539586 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 1) amplitude = 0.7066 D( 6) --> V( 2) amplitude = -0.7066 Excited state 11: excitation energy (eV) = 9.9180 Total energy for state 11: -109.134058864346 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 2) amplitude = 0.7066 D( 6) --> V( 1) amplitude = 0.7066 Excited state 12: excitation energy (eV) = 11.3015 Total energy for state 12: -109.083218162188 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 1) amplitude = 0.9940 Excited state 13: excitation energy (eV) = 11.3015 Total energy for state 13: -109.083218161806 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 4) --> V( 2) amplitude = 0.9940 Excited state 14: excitation energy (eV) = 14.7831 Total energy for state 14: -108.955271050983 Multiplicity: Singlet Trans. Mom.: -0.8745 X -0.0493 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 1) amplitude = 0.9914 Excited state 15: excitation energy (eV) = 14.7831 Total energy for state 15: -108.955271050638 Multiplicity: Singlet Trans. Mom.: 0.0493 X -0.8745 Y 0.0000 Z Strength : 0.2778 D( 4) --> V( 2) amplitude = 0.9914 Excited state 16: excitation energy (eV) = 17.5709 Total energy for state 16: -108.852818768866 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.5717 Z Strength : 1.0633 D( 5) --> V( 1) amplitude = 0.6416 D( 6) --> V( 2) amplitude = 0.6416 D( 7) --> V( 10) amplitude = -0.2498 Excited state 17: excitation energy (eV) = 21.1568 Total energy for state 17: -108.721042543449 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 7) --> V( 3) amplitude = 0.9877 Excited state 18: excitation energy (eV) = 22.0166 Total energy for state 18: -108.689445320091 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9822 Excited state 19: excitation energy (eV) = 22.0166 Total energy for state 19: -108.689445319859 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9822 Excited state 20: excitation energy (eV) = 22.1411 Total energy for state 20: -108.684870365758 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.6268 Z Strength : 1.4356 D( 7) --> V( 3) amplitude = 0.9719 Excited state 21: excitation energy (eV) = 22.8798 Total energy for state 21: -108.657723253270 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 6) --> V( 3) amplitude = 0.9920 Excited state 22: excitation energy (eV) = 22.8798 Total energy for state 22: -108.657723253031 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 D( 5) --> V( 3) amplitude = 0.9920 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985390461 Excited state energy = -109.2066477338 --------------------------------------------------- Direct TDDFT calculation will be performed Exchange: 0.1577 Hartree-Fock + 1.0000 wB97X + LR-HF Correlation: 1.0000 wB97X Using SG-1 standard quadrature grid --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 11 0.002123 0.000655 2 0 11 0.000530 0.000185 3 1 10 0.000075 0.000024 4 3 8 0.000019 0.000004 5 10 1 0.000007 0.000002 6 9 2 0.000009 0.000003 7 10 1 0.000007 0.000001 8 11 0 0.000006 0.000001 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 9 0 11 0.004360 0.001965 10 0 11 0.001433 0.000515 11 3 8 0.000348 0.000152 12 3 8 0.000036 0.000014 13 3 8 0.000021 0.000004 14 6 5 0.000012 0.000005 15 8 3 0.000014 0.000004 16 7 4 0.000022 0.000011 17 9 2 0.000006 0.000002 18 11 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.1777 Total energy for state 1: -109.234764509627 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7142 X: D( 6) --> V( 2) amplitude = 0.7142 Excited state 2: excitation energy (eV) = 7.8647 Total energy for state 2: -109.209516168529 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.9964 Excited state 3: excitation energy (eV) = 7.8647 Total energy for state 3: -109.209516168148 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 2) amplitude = 0.9964 Excited state 4: excitation energy (eV) = 8.2594 Total energy for state 4: -109.195013020118 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = -0.7093 X: D( 6) --> V( 2) amplitude = 0.7093 Excited state 5: excitation energy (eV) = 8.2606 Total energy for state 5: -109.194968685717 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7093 X: D( 6) --> V( 1) amplitude = 0.7093 Excited state 6: excitation energy (eV) = 9.3486 Total energy for state 6: -109.154982839563 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 7: excitation energy (eV) = 9.3486 Total energy for state 7: -109.154982839563 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 8: excitation energy (eV) = 9.4791 Total energy for state 8: -109.150188233410 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = 0.8076 X: D( 7) --> V( 2) amplitude = 0.5875 Excited state 9: excitation energy (eV) = 9.4791 Total energy for state 9: -109.150188217497 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 1) amplitude = -0.5875 X: D( 7) --> V( 2) amplitude = 0.8076 Excited state 10: excitation energy (eV) = 9.9108 Total energy for state 10: -109.134322848555 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 1) amplitude = 0.7067 X: D( 6) --> V( 2) amplitude = -0.7067 Excited state 11: excitation energy (eV) = 9.9117 Total energy for state 11: -109.134292350018 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 2) amplitude = 0.7067 X: D( 6) --> V( 1) amplitude = 0.7067 Excited state 12: excitation energy (eV) = 11.1929 Total energy for state 12: -109.087206341777 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 1) amplitude = 0.9955 Excited state 13: excitation energy (eV) = 11.1929 Total energy for state 13: -109.087206341391 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 4) --> V( 2) amplitude = 0.9955 Excited state 14: excitation energy (eV) = 14.4226 Total energy for state 14: -108.968516569660 Multiplicity: Singlet Trans. Mom.: -0.7612 X -0.0365 Y 0.0000 Z Strength : 0.2052 X: D( 4) --> V( 1) amplitude = 0.9979 Excited state 15: excitation energy (eV) = 14.4226 Total energy for state 15: -108.968516569305 Multiplicity: Singlet Trans. Mom.: 0.0365 X -0.7612 Y 0.0000 Z Strength : 0.2052 X: D( 4) --> V( 2) amplitude = 0.9979 Excited state 16: excitation energy (eV) = 15.6187 Total energy for state 16: -108.924562843746 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.3842 Z Strength : 0.7332 X: D( 5) --> V( 1) amplitude = 0.6992 X: D( 6) --> V( 2) amplitude = 0.6992 Excited state 17: excitation energy (eV) = 21.1380 Total energy for state 17: -108.721732071337 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 7) --> V( 3) amplitude = 0.9876 Excited state 18: excitation energy (eV) = 21.9747 Total energy for state 18: -108.690983685899 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 6) --> V( 3) amplitude = 0.9809 Excited state 19: excitation energy (eV) = 21.9747 Total energy for state 19: -108.690983685669 Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.9809 Excited state 20: excitation energy (eV) = 22.0193 Total energy for state 20: -108.689343299792 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -1.4144 Z Strength : 1.0793 X: D( 7) --> V( 3) amplitude = 0.9878 Excited state 21: excitation energy (eV) = 22.8468 Total energy for state 21: -108.658934113322 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = 0.7970 X: D( 6) --> V( 3) amplitude = 0.5930 Excited state 22: excitation energy (eV) = 22.8468 Total energy for state 22: -108.658934041195 Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000 X: D( 5) --> V( 3) amplitude = -0.5930 X: D( 6) --> V( 3) amplitude = 0.7970 Finite difference gradient evaluation for state 2 Ground state energy = -109.4985390461 Excited state energy = -109.2095161685 --------------------------------------------------- Timing summary (seconds) CPU time 7.09s System time 0.00s Wall time 7.65s STSman time: CPU 0.00 s wall 0.00 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.521 -14.519 -1.252 -0.668 -0.574 -0.574 -0.538 -- Virtual -- 0.083 0.083 0.518 0.694 0.713 0.713 0.745 0.866 0.866 0.913 1.352 1.555 1.555 1.665 1.665 2.057 2.057 2.522 2.714 2.714 2.957 3.415 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 -10.0614 XY 0.0000 YY -10.0614 XZ 0.0000 YZ 0.0000 ZZ -11.6162 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0050 XYZ 0.0000 YYZ 0.0050 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0174 Hexadecapole Moments (Debye-Ang^3) XXXX -8.0183 XXXY 0.0000 XXYY -2.6728 XYYY 0.0000 YYYY -8.0183 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0452 XYZZ 0.0000 YYZZ -6.0452 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.4816 ----------------------------------------------------------------- ---------------------------------------------------- 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 ---------------------------------------------------- Nuclear Repulsion Energy = 23.5724393902 hartrees There are 7 alpha and 7 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 Atom X Y Z 1 0.0000002 0.0000000 0.2814893 2 0.0000000 0.0000000 -0.2814892 Archival summary: 1\1\dellman2\JobtypUnspecified\ProcedureUnspecified\6-31G*\2\svnadmin\FriNov1808:55:052011FriNov1808:55:052011\0\\#,JobtypUnspecified,ProcedureUnspecified,6-31G*,\\0,1\N\N,1,1.1\\\@ Total job time: 109.44s(wall), 99.10s(cpu) Fri Nov 18 08:55:05 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...