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. Kuz, 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 Sep 23 20:29:33 2011 Host: dellman2 0 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 H 0 0 0 H 0 1 0 $end $rem jobtype opt exchange B3LYP basis 6-31G* sym_ignore = true dftvdw_method=1 dftvdw_jobnumber=1 !scf_guess read $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 0.000000 2 H 0.000000 1.000000 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.5291772108 hartrees There are 1 alpha and 1 beta electrons Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 1.49E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000007 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 CFUNC_VDW_BR89 not done here. --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -0.9572771203 5.71E-02 2 -1.1481417605 6.68E-03 3 -1.1482920350 3.46E-05 4 -1.1482920390 1.42E-08 5 -1.1482920390 5.60E-09 Convergence criterion met --------------------------------------- ex ec : -0.463589 -0.052999 Starting XDM module in DFT VDWBR = -0.0000524677 h [*C6: -0.03292 HO: -0.05499 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524677 Hartree = -0.0329239794 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.463589 -0.053052 5 -1.1483445067 5.60E-09 -- (with XDM) SCF time: CPU 0.20 s wall 0.23 s SCF energy in the final basis set = -1.1483445067 Total energy in the final basis set = -1.1483445067 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.389 -- Virtual -- 0.026 0.694 0.896 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.3229 XY 0.0000 YY -1.6229 XZ 0.0000 YZ 0.0000 ZZ -2.3229 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.1614 XYY 0.0000 YYY -2.4344 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.1614 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -2.3298 XXXY 0.0000 XXYY -1.7286 XYYY 0.0000 YYYY -6.7949 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.7766 XYZZ 0.0000 YYZZ -1.7286 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -2.3298 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.5301603 -0.5301603 3 0.0000000 0.0000000 VDWBR = -0.0000524677 h [*C6: -0.03292 HO: -0.05499 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524677 Hartree = -0.0329239794 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = -0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = 0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 0.0000000 -0.0000000 2 -0.0870062 0.0870062 3 0.0000000 -0.0000000 Max gradient component = 8.701E-02 RMS gradient = 5.023E-02 Gradient time: CPU 0.10 s wall 0.11 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 0.000000 2 H 0.000000 1.000000 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.148344507 Attempting to Generate Delocalized Internal Coordinates ***ERROR*** Wrong Number of Internal Coordinates Should be: 0 Found: 1 **WARNING** Problems with Internal Coordinates Switching to Cartesian Coordinates Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.000000 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.01491767 Step Taken. Stepsize is 0.121237 Maximum Tolerance Cnvgd? Gradient 0.087006 0.000300 NO Displacement 0.085727 0.001200 NO Energy change -1.148345 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.045365 0.000000 2 H 0.000000 0.954635 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.5819802324 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000007 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 1.31E-01 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 2.065504493866 Relative error = 3.2752246933 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1872298874 1.01E-02 2 -1.1620233550 4.04E-03 3 -1.1620371592 3.49E-03 4 -1.1620779907 3.56E-04 5 -1.1620784128 4.23E-05 6 -1.1620784188 7.33E-10 Convergence criterion met --------------------------------------- ex ec : -0.479994 -0.053855 Starting XDM module in DFT VDWBR = -0.0000524797 h [*C6: -0.03293 HO: -0.05027 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524797 Hartree = -0.0329315026 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.479994 -0.053908 6 -1.1621308985 7.33E-10 -- (with XDM) SCF time: CPU 0.24 s wall 0.27 s SCF energy in the final basis set = -1.1621308985 Total energy in the final basis set = -1.1621308985 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.404 -- Virtual -- 0.052 0.655 0.952 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.2214 XY 0.0000 YY -1.6229 XZ 0.0000 YZ 0.0000 ZZ -2.2214 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.1107 XYY 0.0000 YYY -2.4344 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.1107 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -2.1699 XXXY 0.0000 XXYY -1.5682 XYYY 0.0000 YYYY -6.2016 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.7233 XYZZ 0.0000 YYZZ -1.5682 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -2.1699 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.5676183 -0.5676183 3 0.0000000 0.0000000 VDWBR = -0.0000524797 h [*C6: -0.03293 HO: -0.05027 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524797 Hartree = -0.0329315026 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = -0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = 0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 -0.0720118 0.0720118 3 -0.0000000 0.0000000 Max gradient component = 7.201E-02 RMS gradient = 4.158E-02 Gradient time: CPU 0.11 s wall 0.11 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.045365 0.000000 2 H 0.000000 0.954635 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.162130899 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.174909 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.04678273 Calculated Step too Large. Step scaled by 0.653058 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.072012 0.000300 NO Displacement 0.212132 0.001200 NO Energy change -0.013786 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.157620 0.000000 2 H 0.000000 0.842380 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.7727931371 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000005 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 8.50E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 2.166803059620 Relative error = 8.3401529810 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.2372797602 3.24E-02 2 -1.1725500526 1.01E-02 3 -1.1727260158 7.08E-03 4 -1.1694826177 3.18E-02 5 -1.1728830190 2.01E-03 6 -1.1728946998 7.76E-04 7 -1.1728920198 1.18E-03 8 -1.1728964601 2.90E-04 9 -1.1728967459 1.09E-05 10 -1.1728967463 1.01E-06 11 -1.1728967463 1.49E-07 12 -1.1728967463 1.22E-06 13 -1.1728967463 1.15E-07 14 -1.1728967463 1.54E-07 15 -1.1728967463 7.20E-09 Convergence criterion met --------------------------------------- ex ec : -0.532211 -0.056251 Starting XDM module in DFT VDWBR = -0.0000524948 h [*C6: -0.03294 HO: -0.03843 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524948 Hartree = -0.0329410045 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.532211 -0.056303 15 -1.1729492412 7.20E-09 -- (with XDM) SCF time: CPU 0.57 s wall 0.66 s SCF energy in the final basis set = -1.1729492412 Total energy in the final basis set = -1.1729492412 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.446 -- Virtual -- 0.117 0.557 1.183 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -1.9297 XY 0.0000 YY -1.5611 XZ 0.0000 YZ 0.0000 ZZ -1.9297 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.9648 XYY 0.0000 YYY -2.3417 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -0.9648 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.7210 XXXY 0.0000 XXYY -1.1948 XYYY 0.0000 YYYY -4.8453 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.5737 XYZZ 0.0000 YYZZ -1.1948 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.7210 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.6680194 -0.6680194 3 0.0000000 0.0000000 VDWBR = -0.0000524948 h [*C6: -0.03294 HO: -0.03843 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524948 Hartree = -0.0329410045 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = -0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = 0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0503456 -0.0503456 3 -0.0000000 0.0000000 Max gradient component = 5.035E-02 RMS gradient = 2.907E-02 Gradient time: CPU 0.10 s wall 0.11 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.157620 0.000000 2 H 0.000000 0.842380 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.172949241 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.576798 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00865883 Step Taken. Stepsize is 0.121613 Maximum Tolerance Cnvgd? Gradient 0.050346 0.000300 NO Displacement 0.085994 0.001200 NO Energy change -0.010818 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.112115 0.000000 2 H 0.000000 0.887885 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.6821307031 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000006 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 1.04E-01 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 1.931382285778 Relative error = -3.4308857111 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1437757678 1.27E-02 2 -1.1747367133 4.28E-03 3 -1.1747649914 3.16E-03 4 -1.1747985389 3.51E-04 5 -1.1747989558 2.67E-06 6 -1.1747649914 3.16E-03 7 -1.1747981723 4.80E-04 8 -1.1747989559 4.49E-08 9 -1.1747989559 3.21E-11 Convergence criterion met --------------------------------------- ex ec : -0.508879 -0.055234 Starting XDM module in DFT VDWBR = -0.0000524906 h [*C6: -0.03294 HO: -0.04322 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524906 Hartree = -0.0329383354 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.508879 -0.055287 9 -1.1748514464 3.21E-11 -- (with XDM) SCF time: CPU 0.35 s wall 0.40 s SCF energy in the final basis set = -1.1748514464 Total energy in the final basis set = -1.1748514464 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.427 -- Virtual -- 0.090 0.596 1.070 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0543 XY 0.0000 YY -1.5969 XZ 0.0000 YZ 0.0000 ZZ -2.0543 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0271 XYY 0.0000 YYY -2.3953 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0271 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.9106 XXXY 0.0000 XXYY -1.3419 XYYY 0.0000 YYYY -5.3765 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6369 XYZZ 0.0000 YYZZ -1.3419 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.9106 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.6272544 -0.6272544 3 0.0000000 0.0000000 VDWBR = -0.0000524906 h [*C6: -0.03294 HO: -0.04322 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524906 Hartree = -0.0329383354 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = 0.000000 -0.000000 -0.000000 VDWBR d1Ee(1) = -0.000000 0.000000 0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 -0.0212220 0.0212220 3 -0.0000000 0.0000000 Max gradient component = 2.122E-02 RMS gradient = 1.225E-02 Gradient time: CPU 0.10 s wall 0.33 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.112115 0.000000 2 H 0.000000 0.887885 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.174851446 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.832242 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00108090 Step Taken. Stepsize is 0.036015 Maximum Tolerance Cnvgd? Gradient 0.021222 0.000300 NO Displacement 0.025467 0.001200 NO Energy change -0.001902 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.125591 0.000000 2 H 0.000000 0.874409 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.7066831426 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000006 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 9.80E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 2.020198941450 Relative error = 1.0099470725 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1840540168 3.78E-03 2 -1.1754546453 1.25E-03 3 -1.1754571205 9.11E-04 4 -1.1754599156 7.79E-05 5 -1.1754599348 2.07E-05 6 -1.1754599362 3.85E-06 7 -1.1754599362 2.98E-06 8 -1.1754599362 1.59E-06 9 -1.1754599362 2.70E-06 10 -1.1754599362 1.40E-06 11 -1.1754599362 9.76E-07 12 -1.1754599360 8.49E-06 13 -1.1754599362 1.13E-06 14 -1.1754599362 1.93E-06 15 -1.1754599362 3.07E-07 16 -1.1754599362 1.02E-08 17 -1.1754599362 5.58E-12 Convergence criterion met --------------------------------------- ex ec : -0.515465 -0.055529 Starting XDM module in DFT VDWBR = -0.0000524921 h [*C6: -0.03294 HO: -0.04179 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524921 Hartree = -0.0329392613 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.515465 -0.055582 17 -1.1755124283 5.58E-12 -- (with XDM) SCF time: CPU 0.65 s wall 0.74 s SCF energy in the final basis set = -1.1755124283 Total energy in the final basis set = -1.1755124283 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.433 -- Virtual -- 0.098 0.584 1.100 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0182 XY 0.0000 YY -1.5878 XZ 0.0000 YZ 0.0000 ZZ -2.0182 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0091 XYY 0.0000 YYY -2.3817 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0091 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.8554 XXXY 0.0000 XXYY -1.2977 XYYY 0.0000 YYYY -5.2166 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6185 XYZZ 0.0000 YYZZ -1.2977 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.8554 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.6395084 -0.6395084 3 0.0000000 0.0000000 VDWBR = -0.0000524921 h [*C6: -0.03294 HO: -0.04179 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524921 Hartree = -0.0329392613 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = 0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = -0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 -0.0042346 0.0042346 3 0.0000000 -0.0000000 Max gradient component = 4.235E-03 RMS gradient = 2.445E-03 Gradient time: CPU 0.10 s wall 0.11 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.125591 0.000000 2 H 0.000000 0.874409 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.175512428 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.667045 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00005376 Step Taken. Stepsize is 0.008977 Maximum Tolerance Cnvgd? Gradient 0.004235 0.000300 NO Displacement 0.006348 0.001200 NO Energy change -0.000661 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.128950 0.000000 2 H 0.000000 0.871050 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.7130806654 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000006 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 9.67E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 2.005052033182 Relative error = 0.2526016591 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1776659775 9.55E-04 2 -1.1754836230 3.12E-04 3 -1.1754837807 2.26E-04 4 -1.1754839523 2.16E-05 5 -1.1754839448 5.16E-05 6 -1.1754839538 4.14E-06 7 -1.1754839539 6.64E-07 8 -1.1754839539 6.83E-14 Convergence criterion met --------------------------------------- ex ec : -0.517148 -0.055604 Starting XDM module in DFT VDWBR = -0.0000524924 h [*C6: -0.03294 HO: -0.04144 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524924 Hartree = -0.0329394730 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.517148 -0.055656 8 -1.1755364463 6.83E-14 -- (with XDM) SCF time: CPU 0.31 s wall 0.36 s SCF energy in the final basis set = -1.1755364463 Total energy in the final basis set = -1.1755364463 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.434 -- Virtual -- 0.100 0.581 1.108 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0091 XY 0.0000 YY -1.5853 XZ 0.0000 YZ 0.0000 ZZ -2.0091 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0045 XYY 0.0000 YYY -2.3780 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0045 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.8415 XXXY 0.0000 XXYY -1.2868 XYYY 0.0000 YYYY -5.1770 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6138 XYZZ 0.0000 YYZZ -1.2868 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.8415 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.6425503 -0.6425503 3 0.0000000 0.0000000 VDWBR = -0.0000524924 h [*C6: -0.03294 HO: -0.04144 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524924 Hartree = -0.0329394730 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = 0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = -0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0004852 -0.0004852 3 -0.0000000 0.0000000 Max gradient component = 4.852E-04 RMS gradient = 2.801E-04 Gradient time: CPU 0.10 s wall 0.11 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.128950 0.000000 2 H 0.000000 0.871050 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.175536446 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.743534 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000923 Maximum Tolerance Cnvgd? Gradient 0.000485 0.000300 NO Displacement 0.000653 0.001200 YES Energy change -0.000024 0.000001 NO ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.128605 0.000000 2 H 0.000000 0.871395 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.7124176624 hartrees There are 1 alpha and 1 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000006 hartrees Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions A cutoff of 1.0D-11 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 9.68E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted 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 + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 2 Numerical integral = 1.999485055294 Relative error = -0.0257472353 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1752588550 9.83E-05 2 -1.1754842605 3.21E-05 3 -1.1754842622 2.32E-05 4 -1.1754842640 2.27E-06 5 -1.1754842640 1.56E-06 6 -1.1754842640 1.93E-06 7 -1.1754842640 1.42E-06 8 -1.1754842640 6.64E-07 9 -1.1754842640 3.22E-08 10 -1.1754842640 1.06E-09 Convergence criterion met --------------------------------------- ex ec : -0.516974 -0.055596 Starting XDM module in DFT VDWBR = -0.0000524924 h [*C6: -0.03294 HO: -0.04147 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524924 Hartree = -0.0329394515 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.516974 -0.055649 10 -1.1755367564 1.06E-09 -- (with XDM) SCF time: CPU 0.39 s wall 0.45 s SCF energy in the final basis set = -1.1755367564 Total energy in the final basis set = -1.1755367564 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.434 -- Virtual -- 0.100 0.581 1.107 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0100 XY 0.0000 YY -1.5856 XZ 0.0000 YZ 0.0000 ZZ -2.0100 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0050 XYY 0.0000 YYY -2.3784 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0050 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.8429 XXXY 0.0000 XXYY -1.2879 XYYY 0.0000 YYYY -5.1811 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6143 XYZZ 0.0000 YYZZ -1.2879 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.8429 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 1 0.0000000 0.0000000 2 0.6422379 -0.6422379 3 0.0000000 0.0000000 VDWBR = -0.0000524924 h [*C6: -0.03294 HO: -0.04147 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524924 Hartree = -0.0329394515 KCal/mol VDWBR d1E(0,xyz) = 0.000000 -0.000000 0.000000 VDWBR d1E(1,xyz) = 0.000000 0.000000 0.000000 VDWBR d1Ee(0) = -0.000000 -0.000000 0.000000 VDWBR d1Ee(1) = 0.000000 0.000000 -0.000000 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 -0.0000096 0.0000096 3 -0.0000000 0.0000000 Max gradient component = 9.568E-06 RMS gradient = 5.524E-06 Gradient time: CPU 0.11 s wall 0.12 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.128605 0.000000 2 H 0.000000 0.871395 0.000000 Point Group: c1 Number of degrees of freedom: 0 Energy is -1.175536756 Translations and Rotations Projected Out of Hessian 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.758197 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000018 Maximum Tolerance Cnvgd? Gradient 0.000010 0.000300 YES Displacement 0.000013 0.001200 YES Energy change 0.000000 0.000001 YES Distance Matrix (Angstroms) H ( 1) H ( 2) 0.742791 Final energy is -1.17553675639671 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Z-matrix Print: $molecule 0,1 1 H 2 H 1 0.742791 $end Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.434 -- Virtual -- 0.100 0.581 1.107 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0100 XY 0.0000 YY -1.5856 XZ 0.0000 YZ 0.0000 ZZ -2.0100 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0050 XYY 0.0000 YYY -2.3784 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0050 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.8429 XXXY 0.0000 XXYY -1.2879 XYYY 0.0000 YYYY -5.1811 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6143 XYZZ 0.0000 YYZZ -1.2879 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.8429 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\OPT\ProcedureUnspecified\6-31G*\2\distrib\FriSep2320:29:372011FriSep2320:29:372011\0\\#,OPT,ProcedureUnspecified,6-31G*,\\0,1\H\H,1,0.742791\\\@ Total job time: 4.69s(wall), 3.77s(cpu) Fri Sep 23 20:29:37 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 2 of 2 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. Kuz, 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 Sep 23 20:29:37 2011 Host: dellman2 0 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 read $end $rem jobtype sp exchange B3LYP basis 6-31G* sym_ignore = true dftvdw_method=1 dftvdw_jobnumber=1 scf_guess read max_scf_cycles 0 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.128605 0.000000 2 H 0.000000 0.871395 0.000000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.7124176624 hartrees There are 1 alpha and 1 beta electrons Requested basis set is 6-31G(d) There are 4 shells and 4 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 0.742791 A cutoff of 1.0D-08 yielded 10 shell pairs There are 10 function pairs Smallest overlap matrix eigenvalue = 9.68E-02 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000006 hartrees Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file The restricted hybrid HF-DFT energy will be evaluated The orbitals will not be altered Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA + 1.0000 VDW_BR89 Using SG-1 standard quadrature grid CFUNC_VDW_BR89 not done here. Avoiding writing the new MOs to disk !!! --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1.1754842625 4.00E-09 Convergence criterion met --------------------------------------- ex ec : -0.516974 -0.055596 Starting XDM module in DFT VDWBR = -0.0000524924 h [*C6: -0.03294 HO: -0.04147 TT: -0.00000 kcal/mol] Evdw(C6) = -0.0000524924 Hartree = -0.0329394515 KCal/mol xdm vdw energy: -0.000052 ex ec final with vdw: -0.516974 -0.055649 1 -1.1755367549 4.00E-09 -- (with XDM) SCF time: CPU 0.05 s wall 0.06 s SCF energy in the final basis set = -1.1755367549 Total energy in the final basis set = -1.1755367549 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.434 -- Virtual -- 0.100 0.581 1.107 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.000000 2 H 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 -2.0100 XY 0.0000 YY -1.5856 XZ 0.0000 YZ 0.0000 ZZ -2.0100 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -1.0050 XYY 0.0000 YYY -2.3784 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -1.0050 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -1.8429 XXXY 0.0000 XXYY -1.2879 XYYY 0.0000 YYYY -5.1811 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.6143 XYZZ 0.0000 YYZZ -1.2879 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.8429 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\ProcedureUnspecified\6-31G*\2\distrib\FriSep2320:29:382011FriSep2320:29:382011\0\\#,ProcedureUnspecified,6-31G*,\\0,1\H\H,1,0.742791\\\@ Total job time: 0.16s(wall), 0.11s(cpu) Fri Sep 23 20:29:38 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************