Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang Q-Chem 4.2.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). http://arma.sourceforge.net/ Q-Chem begins on Wed Dec 31 23:28:17 2014 Host: 0 Scratch files written to /home/eric/scratch/qchem/qchem11684// Dec1314 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1 Processing $rem in /home/eric/.qchemrc. scf_convergence = 8 thresh = 14 varthresh = 0 incdft = 0 xc_grid = 000100000302 ! (100,302) integrals_buffer = 3000 mem_static = 1000 mem_total = 4000 n_frozen_core = fc molden_format = true scf_print_frgm = true chelpg = true Checking the input file for consistency... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Divinylbenzene cation, single point, UB3LYP/STO-3G $end $rem method = b3lyp basis = sto-3g unrestricted = true scf_final_print = 2 print_general_basis = true print_orbitals = true molden_format = false $end $molecule +1 2 C 0.27867948 -1.36683162 0.00000000 C 1.32303041 -0.44173575 0.00000000 C 1.04434506 0.92484978 0.00000000 C -0.27867948 1.36683162 0.00000000 C -1.32303041 0.44173575 0.00000000 C -1.04434506 -0.92484978 0.00000000 H 2.36595443 -0.79037726 0.00000000 H 1.86746094 1.65407997 0.00000000 H -2.36595443 0.79037726 0.00000000 H -1.86746094 -1.65407997 0.00000000 C -0.58659169 2.87589931 0.00000000 C 0.36350188 3.80076420 0.00000000 H -1.65647768 3.12394312 0.00000000 H 0.14429560 4.87693235 0.00000000 H 1.43338788 3.55272039 0.00000000 C 0.58659169 -2.87589931 0.00000000 C -0.36350188 -3.80076420 0.00000000 H 1.65647768 -3.12394312 0.00000000 H -0.14429560 -4.87693235 0.00000000 H -1.43338788 -3.55272039 0.00000000 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.3668132833 0.2787694006 -0.0000000000 2 C 0.4416487095 1.3230594681 -0.0000000000 3 C -0.9249184834 1.0442842137 -0.0000000000 4 C -1.3668132833 -0.2787694006 0.0000000000 5 C -0.4416487095 -1.3230594681 0.0000000000 6 C 0.9249184834 -1.0442842137 0.0000000000 7 H 0.7902216068 2.3660064222 -0.0000000000 8 H -1.6542028230 1.8673521173 -0.0000000000 9 H -0.7902216068 -2.3660064222 0.0000000000 10 H 1.6542028230 -1.8673521173 0.0000000000 11 C -2.8758607131 -0.5867808885 0.0000000000 12 C -3.8007881058 0.3632518344 -0.0000000000 13 H -3.1238341368 -1.6566831945 0.0000000000 14 H -4.8769418324 0.1439747559 -0.0000000000 15 H -3.5528146821 1.4331541504 -0.0000000000 16 C 2.8758607131 0.5867808885 -0.0000000000 17 C 3.8007881058 -0.3632518344 0.0000000000 18 H 3.1238341368 1.6566831945 -0.0000000000 19 H 4.8769418324 -0.1439747559 0.0000000000 20 H 3.5528146821 -1.4331541504 0.0000000000 ---------------------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 450.0061381957 hartrees There are 35 alpha and 34 beta electrons Requested basis set is STO-3G Basis set in general basis input format: ----------------------------------------------------------------------- $basis C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** C 0 S 3 1.000000 7.16168370E+01 1.54328970E-01 1.30450960E+01 5.35328140E-01 3.53051220E+00 4.44634540E-01 SP 3 1.000000 2.94124940E+00 -9.99672300E-02 1.55916270E-01 6.83483100E-01 3.99512830E-01 6.07683720E-01 2.22289900E-01 7.00115470E-01 3.91957390E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** H 0 S 3 1.000000 3.42525091E+00 1.54328970E-01 6.23913730E-01 5.35328140E-01 1.68855400E-01 4.44634540E-01 **** $end ----------------------------------------------------------------------- There are 30 shells and 60 basis functions Total QAlloc Memory Limit 4000 MB Mega-Array Size 978 MB MEM_STATIC part 1000 MB A cutoff of 1.0D-14 yielded 417 shell pairs There are 1824 function pairs ------------------------------------------------------- OpenMP Integral Computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- Integral Job Info: Integral job number is 11 Integral operator is 1 short-range coefficients -999999 long-range coefficients -999999 Omega coefficients 0 if combine SR and LR in K -999999 Integral screening is 0 Integral computing path is 2 max size of driver memory is 800000 size of driver memory is 45569 size of scratch memory is 945100 max col of scratch BK array 289 max len of scratch array in speh3 22 max len of scratch index in speh4 8 max int batch size is 520 min int batch size is 52 fixed nKL is 52 max L of basis functions is 1 order of int derivative is 0 number of shells is 30 number of basis is 60 number of cartesian basis is 60 number of contracted shell pairs 417 number of primitive shell pairs 2662 maxK2 (contraction) of shell pair 9 max number of K2 of shell pair 1 max number of CS2 of shell pair 56 max number of PS2 of shell pair 504 mem total for path MDJ 23106 ------------------------------------------------------- cpu 0.00 wall 0.00 Smallest overlap matrix eigenvalue = 1.71E-01 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000194 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational An unrestricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using Euler-Maclaurin-Lebedev (100,302) quadrature formula SCF converges when DIIS error is below 1.0E-08 Inaccurate integrated density: Number of electrons = 69 Numerical integral = 70.000052526487 Relative error = 1.4493514877 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -381.9236137918 1.39E-01 2 -382.0389985749 5.90E-03 3 -382.0385402954 6.23E-03 4 -382.0626818003 1.81E-03 5 -382.0648720066 3.99E-04 6 -382.0650405205 2.20E-04 7 -382.0651027612 3.93E-05 8 -382.0651213373 2.51E-05 9 -382.0651481094 9.00E-06 10 -382.0651494547 5.26E-06 11 -382.0651496016 2.19E-06 12 -382.0651496219 7.98E-07 13 -382.0651496242 3.09E-07 14 -382.0651496247 1.41E-07 15 -382.0651496249 3.11E-08 16 -382.0651496249 4.30E-09 Convergence criterion met --------------------------------------- One-Electron Energy = -1394.5307954633 Total Coulomb Energy = 619.8643141382 Alpha Exchange Energy = -5.5415891533 Beta Exchange Energy = -5.4361610395 DFT Exchange Energy = -43.4923871914 DFT Correlation Energy = -2.9346691306 Nuclear Repu. Energy = 450.0061382151 Nuclear Attr. Energy = -1769.6105543791 Kinetic Energy = 375.0797589158 = 0.7696 SCF time: CPU 46.85 s wall 47.31 s Final Alpha MO Eigenvalues 1 2 3 4 5 6 1 -10.2540330 -10.2539641 -10.2220449 -10.2219892 -10.2198892 -10.2198039 7 8 9 10 11 12 1 -10.2192038 -10.2192009 -10.2143391 -10.2143390 -1.0326203 -0.9653490 13 14 15 16 17 18 1 -0.9257686 -0.9064744 -0.8816949 -0.7852099 -0.7636718 -0.7225105 19 20 21 22 23 24 1 -0.7071020 -0.6566308 -0.6371466 -0.6033427 -0.5999533 -0.5896903 25 26 27 28 29 30 1 -0.5730901 -0.5584595 -0.5421721 -0.5396086 -0.4981957 -0.4970734 31 32 33 34 35 36 1 -0.4787963 -0.4753939 -0.4223695 -0.3994927 -0.3774580 -0.1665589 37 38 39 40 1 -0.1137291 -0.0896627 -0.0321003 0.0652272 Final Alpha MO Coefficients 1 2 3 4 5 6 1 0.7002412 0.7002712 -0.0086558 0.0069381 -0.0060224 0.0087941 2 0.0315685 0.0313503 0.0076655 -0.0050497 0.0056920 -0.0069535 3 -0.0015306 -0.0011803 -0.0020337 0.0009498 -0.0028698 0.0033892 4 -0.0003316 -0.0002603 -0.0036939 0.0048121 0.0038161 -0.0025906 5 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 6 -0.0063070 -0.0069729 -0.1014071 -0.1163969 -0.6930047 0.6900616 7 -0.0074686 -0.0068004 -0.0114220 -0.0116656 -0.0301230 0.0297009 8 -0.0027613 -0.0030104 0.0043671 0.0043376 -0.0002255 0.0004221 9 0.0035503 0.0034335 0.0012745 0.0011680 0.0012841 -0.0009378 10 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 11 0.0067390 -0.0074526 0.6928513 0.6905105 -0.1024154 0.1169819 12 0.0074980 -0.0068400 0.0321678 0.0319371 0.0022699 -0.0012451 13 -0.0011558 0.0014253 0.0015542 0.0014093 0.0042479 -0.0042131 14 -0.0043527 0.0043418 -0.0010468 -0.0007480 0.0008745 -0.0009298 15 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 16 -0.7002412 0.7002712 0.0086558 0.0069381 0.0060224 0.0087941 17 -0.0315685 0.0313503 -0.0076655 -0.0050497 -0.0056920 -0.0069535 18 -0.0015306 0.0011803 -0.0020337 -0.0009498 -0.0028698 -0.0033892 19 -0.0003316 0.0002603 -0.0036939 -0.0048121 0.0038161 0.0025906 20 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 21 0.0063070 -0.0069729 0.1014071 -0.1163969 0.6930047 0.6900616 22 0.0074686 -0.0068004 0.0114220 -0.0116656 0.0301230 0.0297009 23 -0.0027613 0.0030104 0.0043671 -0.0043376 -0.0002255 -0.0004221 24 0.0035503 -0.0034335 0.0012745 -0.0011680 0.0012841 0.0009378 25 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 26 -0.0067390 -0.0074526 -0.6928513 0.6905105 0.1024154 0.1169819 27 -0.0074980 -0.0068400 -0.0321678 0.0319371 -0.0022699 -0.0012451 28 -0.0011558 -0.0014253 0.0015542 -0.0014093 0.0042479 0.0042131 29 -0.0043527 -0.0043418 -0.0010468 0.0007480 0.0008745 0.0009298 30 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 31 0.0002233 0.0000840 0.0010799 0.0010959 0.0061162 -0.0062055 32 -0.0002383 0.0000983 -0.0062138 -0.0062732 0.0007322 -0.0010032 33 -0.0002233 0.0000840 -0.0010799 0.0010959 -0.0061162 -0.0062055 34 0.0002383 0.0000983 0.0062138 -0.0062732 -0.0007322 -0.0010032 35 0.0097048 -0.0098650 -0.0021052 -0.0050909 -0.0036799 -0.0310008 36 0.0055044 -0.0055850 0.0001635 -0.0001193 0.0000220 -0.0012277 37 0.0038177 -0.0038728 0.0000802 -0.0000366 0.0000470 0.0000152 38 0.0008494 -0.0008605 0.0000199 0.0000599 0.0000371 -0.0000757 39 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 40 0.0001084 -0.0001034 -0.0024416 -0.0021979 -0.0000921 -0.0013508 41 -0.0002858 0.0002863 -0.0001972 -0.0001557 -0.0000157 0.0001947 42 -0.0001939 0.0002005 -0.0001090 -0.0000823 -0.0000083 0.0000426 43 -0.0000538 0.0000529 -0.0000828 -0.0000870 0.0000077 -0.0001528 44 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 45 -0.0001553 0.0001643 -0.0000355 -0.0000243 -0.0000069 0.0002046 46 0.0000256 -0.0000246 -0.0000147 -0.0000132 0.0000042 -0.0000158 47 0.0001384 -0.0001263 0.0002609 0.0002631 -0.0000126 0.0000164 48 -0.0097048 -0.0098650 0.0021052 -0.0050909 0.0036799 -0.0310008 49 -0.0055044 -0.0055850 -0.0001635 -0.0001193 -0.0000220 -0.0012277 50 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0.0068182 -0.3781245 0.4716006 6 0.0028139 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 7 -0.0038693 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 8 0.1795761 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 9 0.1201273 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10 0.0000000 -0.1319727 -0.4672571 -0.1783005 -0.2121028 -0.2104565 11 0.0017751 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 12 -0.0079442 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 13 -0.1762435 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 14 -0.1862239 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 15 0.0000000 0.1439577 -0.4531415 -0.1696439 0.2381986 -0.3014200 16 0.0137535 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 17 -0.0675545 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 18 0.2297315 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 19 0.1672658 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 20 -0.0000000 0.3579452 0.0148407 0.0068182 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0.1463925 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 52 0.0000000 -0.3815148 -0.0018020 0.4474327 0.2642735 0.2141369 53 0.0004192 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 54 -0.0058082 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 55 -0.1464940 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 56 -0.0915868 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 57 0.0000000 -0.2470409 0.0096586 0.3839992 0.3726283 -0.4508372 58 0.1897414 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 59 -0.1683369 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 60 0.1463899 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 37 38 39 1 -0.0000000 -0.0000000 0.0000000 2 -0.0000000 0.0000000 -0.0000000 3 0.0000000 0.0000000 -0.0000000 4 0.0000000 0.0000000 0.0000000 5 -0.0511441 0.0381583 -0.4726249 6 -0.0000000 0.0000000 -0.0000000 7 0.0000000 -0.0000000 0.0000000 8 0.0000000 0.0000000 -0.0000000 9 -0.0000000 0.0000000 0.0000000 10 0.5925883 -0.2244052 0.1621801 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-0.0000000 53 -0.0034188 0.0029213 0.0000000 0.0136417 -0.0561363 -0.0555178 54 0.0258942 -0.0227698 -0.0000000 -0.0446461 0.1452630 0.1407550 55 0.3295112 0.0170017 0.0000000 0.0085559 0.2633501 -0.0772254 56 0.0170017 0.3218893 0.0000000 -0.0601442 0.0683324 -0.2642493 57 0.0000000 0.0000000 0.2146065 0.0000000 -0.0000000 -0.0000000 58 0.0085559 -0.0601442 0.0000000 0.2679455 -0.0451441 0.0679829 59 0.2633501 0.0683324 -0.0000000 -0.0451441 0.2660517 -0.0714678 60 -0.0772254 -0.2642493 -0.0000000 0.0679829 -0.0714678 0.2773600 SCF energy in the final basis set = -382.0651496249 Total energy in the final basis set = -382.0651496249 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.254 -10.254 -10.222 -10.222 -10.220 -10.220 -10.219 -10.219 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag -10.214 -10.214 -1.033 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-0.00000 37 C 7 px 0.00000 0.00000 -0.00000 38 C 7 py 0.00000 0.00000 0.00000 39 C 7 pz 0.00089 -0.50794 0.52454 40 C 8 s 0.00000 0.00000 0.00000 41 C 8 s -0.00000 -0.00000 -0.00000 42 C 8 px 0.00000 0.00000 0.00000 43 C 8 py -0.00000 -0.00000 0.00000 44 C 8 pz 0.03045 0.55426 -0.41718 45 H 5 s 0.00000 -0.00000 0.00000 46 H 6 s 0.00000 0.00000 0.00000 47 H 7 s 0.00000 -0.00000 -0.00000 48 C 9 s 0.00000 0.00000 -0.00000 49 C 9 s -0.00000 -0.00000 0.00000 50 C 9 px 0.00000 0.00000 -0.00000 51 C 9 py -0.00000 -0.00000 0.00000 52 C 9 pz 0.00089 0.50794 0.52454 53 C 10 s 0.00000 0.00000 -0.00000 54 C 10 s -0.00000 0.00000 0.00000 55 C 10 px -0.00000 -0.00000 0.00000 56 C 10 py -0.00000 0.00000 0.00000 57 C 10 pz 0.03045 -0.55426 -0.41718 58 H 8 s 0.00000 0.00000 -0.00000 59 H 9 s 0.00000 -0.00000 -0.00000 60 H 10 s 0.00000 0.00000 0.00000 Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.056221 0.213842 2 C -0.042008 0.013650 3 C -0.039650 0.038775 4 C 0.056221 0.213842 5 C -0.042008 0.013650 6 C -0.039650 0.038775 7 H 0.129133 -0.001035 8 H 0.123373 -0.002038 9 H 0.129133 -0.001035 10 H 0.123373 -0.002038 11 C -0.036243 -0.031576 12 C -0.081726 0.293577 13 H 0.127839 0.000952 14 H 0.141412 -0.013281 15 H 0.121647 -0.012867 16 C -0.036243 -0.031576 17 C -0.081726 0.293577 18 H 0.127839 0.000952 19 H 0.141412 -0.013281 20 H 0.121647 -0.012867 -------------------------------------------------------- Sum of atomic charges = 1.000000 Sum of spin charges = 1.000000 Compute ChElPG charges using a head room of 2.80 A and a grid spacing of 0.300 A Total Grid Volume 13360.8213796 A^3 ChElPG fitting will utilize 104334 grid points cpu 3.37 wall 3.37 CHELPG time 3.61 (cpu) 3.61 (wall) Ground-State ChElPG Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.294434 2 C -0.165119 3 C -0.080165 4 C 0.290191 5 C -0.160587 6 C -0.086944 7 H 0.133774 8 H 0.130417 9 H 0.132403 10 H 0.133260 11 C -0.109191 12 C -0.088130 13 H 0.132019 14 H 0.139701 15 H 0.115344 16 C -0.110396 17 C -0.086472 18 H 0.131766 19 H 0.139260 20 H 0.114436 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -10.5795 XY -0.9162 YY -43.0501 XZ 0.0000 YZ -0.0000 ZZ -56.4687 Octopole 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 -1168.9522 XXXY -22.4122 XXYY -323.1679 XYYY 5.5971 YYYY -297.9345 XXXZ 0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -340.3599 XYZZ -0.4788 YYZZ -70.1141 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -45.4750 ----------------------------------------------------------------- Archival summary: 1\1\copper\SP\ProcedureUnspecified\STO-3G\1010(1+,2)\eric\WedDec3123:29:082014WedDec3123:29:082014\0\\#,ProcedureUnspecified,STO-3G,\\1,2\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,180,0\H,4,1.09966,2,120.011,1,180,0\C,4,1.39516,2,120.009,1,0,0\C,6,1.3949,4,119.992,2,-0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,0,0\H,9,1.09966,7,120.011,6,-180,0\C,1,1.54016,2,120.005,3,0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,-0,0\H,13,1.09826,11,122.718,1,-0,0\H,13,1.09827,11,122.716,1,-180,0\C,6,1.54016,4,120.002,2,180,0\H,16,1.09826,6,114.585,4,-0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,0,0\H,18,1.09827,16,122.716,6,180,0\\\@ Total job time: 51.16s(wall), 50.69s(cpu) Wed Dec 31 23:29:08 2014 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************