MacSPARTAN '08 build 132 (Jun 16 2009) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: 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. Khalliulin, 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, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2009 ---------------------------------------------------- Job run on "chemtube3d.local" (Xserve 2.26 Ghz[eight processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 132v4 Scratch files written to /tmp/qcscratch_michaelrogers_24764// Macintosh (OS-X) Q-chem begins on Mon Jun 24 16:24:34 2013 Processing $rem in system registry ... MEM_TOTAL 512 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 Mn 0.081876 0.021103 0.049371 2 N -1.666384 0.336285 -1.234547 3 N -0.631991 1.566709 1.426932 4 N -1.025222 -1.488407 1.174329 5 N 0.784578 -1.527833 -1.330660 6 N 1.187609 1.535452 -1.068995 7 N 1.834118 -0.303856 1.318654 8 C -2.596954 1.267037 -0.579456 9 C -2.462723 2.096261 0.365095 10 C -1.005844 -2.777367 0.434179 11 C -0.031761 -2.783388 -0.667501 12 C 2.556750 1.673026 -0.504540 13 C 2.838980 0.534315 0.476062 14 H 3.838293 0.624343 0.903392 15 H 2.783237 -0.400290 -0.082597 16 H 2.129866 -1.265487 1.243239 17 H 1.593986 -0.094855 2.279289 18 H 3.295175 1.627839 -1.306792 19 H 2.633723 2.634338 0.006749 20 H 0.702975 2.421036 -0.996147 21 H 1.251432 1.268456 -2.043025 22 H 1.788207 -1.469957 -1.417054 23 H 0.355652 -1.389269 -2.238179 24 H 1.001813 -2.768469 -0.326029 25 H -0.179516 -3.681895 -1.267474 26 H -2.004637 -2.965291 0.034126 27 H -0.727196 -3.588446 1.109303 28 H -1.982481 -1.183924 1.292043 29 H -2.133024 -0.546710 -1.394629 30 H -1.370641 0.725435 -2.121903 31 H -3.182514 1.794467 -1.341648 32 H -3.272465 0.724422 0.082968 33 H -2.762363 3.140446 0.446792 34 H -3.289341 1.411422 0.655822 35 H 0.138184 2.035401 1.885509 36 H -1.222959 1.148507 2.134563 37 H -0.601935 -1.616849 2.084385 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1342.7460392062 hartrees There are 63 alpha and 63 beta electrons 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 Requested basis set is 3-21G(d) There are 91 shells and 185 basis functions Total Memory Limit 512 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Mon Jun 24 16:24:34 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 3057 shell pairs There are 14337 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.84E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000210 hartrees ------------------------------------------------- - Entering gesman on Mon Jun 24 16:24:34 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Mon Jun 24 16:24:34 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1712.0915880628 7.14E-02 2 -1705.1690185076 2.01E-02 3 -1690.4265612458 6.96E-02 4 -1696.6754215921 5.21E-02 5 -1700.0202883791 4.57E-02 6 -1701.0759663756 4.25E-02 7 -1706.8805092829 1.93E-02 8 -1707.4323634338 1.32E-02 9 -1707.7638158903 8.94E-03 10 -1707.9210133616 5.72E-03 11 -1708.0297754461 2.06E-03 12 -1708.0649798127 1.01E-03 13 -1708.0705013652 1.76E-03 VarThresh incresed to 3 to improve convergence. 14 -1708.0748177933 1.64E-03 15 -1708.0826352992 1.69E-03 VarThresh incresed to 4 to improve convergence. 16 -1708.0835692234 1.70E-03 VarThresh incresed to 5 to improve convergence. 17 -1708.0835654561 1.70E-03 18 -1708.0828663315 1.27E-03 19 -1708.0918638806 1.24E-03 VarThresh incresed to 6 to improve convergence. 20 -1708.0957910917 9.45E-04 VarThresh incresed to 7 to improve convergence. 21 -1708.0997569845 6.64E-04 22 -1708.1016897541 2.01E-04 23 -1708.1021935366 1.28E-04 24 -1708.1026562475 1.11E-04 25 -1708.1030853224 1.45E-04 VarThresh incresed to 8 to improve convergence. 26 -1708.1031771420 1.56E-04 27 -1708.1033576446 1.05E-04 28 -1708.1037053508 1.00E-04 VarThresh incresed to 9 to improve convergence. 29 -1708.1037882745 1.00E-04 VarThresh incresed to 10 to improve convergence. 30 -1708.1037326945 9.92E-05 VarThresh incresed to 11 to improve convergence. 31 -1708.1034985605 9.84E-05 VarThresh incresed to 12 to improve convergence. 32 -1708.1026051423 9.78E-05 33 -1708.1008046132 1.98E-04 VarThresh incresed to 13 to improve convergence. 34 -1708.1004468545 1.70E-04 35 -1708.1001210874 6.97E-05 36 -1708.0998022357 1.66E-04 VarThresh incresed to 14 to improve convergence. 37 -1708.0997594894 1.85E-04 VarThresh incresed to 15 to improve convergence. 38 -1708.0998628831 1.24E-04 39 -1708.0999571642 3.07E-05 VarThresh incresed to 16 to improve convergence. 40 -1708.0999669180 7.47E-05 VarThresh incresed to 17 to improve convergence. 41 -1708.0999273093 1.06E-04 VarThresh incresed to 18 to improve convergence. 42 -1708.0998933125 1.14E-04 43 -1708.0998310847 1.55E-04 44 -1708.0998624989 1.12E-04 VarThresh incresed to 19 to improve convergence. 45 -1708.0998716507 8.00E-05 VarThresh incresed to 20 to improve convergence. 46 -1708.0998358937 6.30E-05 VarThresh incresed to 21 to improve convergence. 47 -1708.0997405377 2.25E-05 48 -1708.0996616782 4.07E-05 49 -1708.0996594739 1.53E-05 VarThresh incresed to 22 to improve convergence. 50 -1708.0996577962 1.48E-05 Done DIIS. Switching to GDM (a) 51 -1708.0996694741 3.00E-04 Normal BFGS step 52 -1708.0996708822 2.81E-04 Normal BFGS step 53 -1708.0996766492 6.45E-04 Normal BFGS step 54 -1708.0996780142 1.09E-03 Normal BFGS step 55 -1708.0996798922 5.09E-04 Normal BFGS step 56 -1708.0996820139 1.92E-04 Normal BFGS step 57 -1708.0996839664 2.62E-04 Normal BFGS step 58 -1708.0996861699 2.90E-04 Normal BFGS step 59 -1708.0996899478 4.31E-04 Normal BFGS step 60 -1708.0997021614 8.71E-04 Normal BFGS step 61 -1708.0995680301 1.18E-02 Line search: overstep 62 -1708.0997170411 1.65E-03 Line search: understep 63 -1708.0996243226 1.04E-02 Line search: overstep 64 -1708.0997242359 1.93E-03 Dog-leg BFGS step 65 -1708.0998137792 3.64E-03 Dog-leg BFGS step 66 -1708.1000027041 2.04E-03 Line search: understep 67 -1708.0983442521 2.16E-02 Line search: overstep 68 -1708.1001663309 3.26E-03 Line search: understep 69 -1708.0990343378 1.93E-02 Line search: overstep 70 -1708.1002840651 7.70E-03 Descent step 71 -1708.1004177862 3.59E-03 Descent step 72 -1708.1004964507 3.01E-03 Descent step 73 -1708.1005668296 1.80E-03 Line search: understep 74 -1708.1011127215 5.80E-03 Descent step 75 -1708.1012027118 3.31E-03 Descent step 76 -1708.1012731156 3.37E-03 Descent step 77 -1708.1013427670 1.33E-03 Line search: understep 78 -1708.1019330635 4.13E-03 Descent step 79 -1708.1020158415 3.91E-03 Descent step 80 -1708.1020901603 9.46E-04 Line search: understep 81 -1708.1025640347 4.93E-03 Descent step 82 -1708.1026931798 4.74E-03 Descent step 83 -1708.1027929676 4.59E-03 Descent step 84 -1708.1028772948 4.49E-03 Descent step 85 -1708.1029568350 1.10E-03 Line search: understep 86 -1708.1035264488 5.12E-03 Descent step 87 -1708.1036429237 4.99E-03 Descent step 88 -1708.1037380291 4.85E-03 Descent step 89 -1708.1038234195 9.66E-04 Line search: understep 90 -1708.1042621838 5.46E-03 Descent step 91 -1708.1044162652 5.29E-03 Descent step 92 -1708.1045378883 5.14E-03 Descent step 93 -1708.1046369862 5.00E-03 Descent step 94 -1708.1047250783 1.43E-03 Line search: understep 95 -1708.1051312083 5.50E-03 Descent step 96 -1708.1052943814 5.39E-03 Descent step 97 -1708.1054231875 5.27E-03 Descent step 98 -1708.1055265947 5.16E-03 Descent step 99 -1708.1056161511 5.06E-03 Descent step 100 -1708.1057007759 1.54E-03 Convergence failure