----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3a1.dev4 Git: Rev {master} 6de9c81 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Sunday, 08 July 2018 06:37AM Process ID: 6152 Host: DESKTOP-586HRK8 PSIDATADIR: /home/lis1331/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 1200 mb set{ basis dzvp } molecule Mn2{ 0 1 Mn 0 0 0 Mn 0 0 4.1 } E,wfn = optimize('m06-L',return_wfn=True) cubeprop(wfn) -------------------------------------------------------------------------- Memory set to 1.118 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:37:29 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -2.050000000000 54.938045141000 MN 0.000000000000 0.000000000000 2.050000000000 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.03651 C = 0.03651 [cm^-1] Rotational constants: A = ************ B = 1094.47608 C = 1094.47608 [MHz] Nuclear repulsion = 80.667257407012201 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 458 Max Points = 255 Max Functions = 191 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.6379 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9781185762E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 2 of 248 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2300.87848166386675 -2.30088e+03 1.78754e-01 Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 7, 0, 3, 3, 0, 6, 3, 3 ] @DF-RKS iter 1: -2299.91883047960482 9.59651e-01 3.23632e-02 Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 0, 6, 3, 3 ] @DF-RKS iter 2: -2278.52180642902476 2.13970e+01 9.16358e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 2, 3, 1, 6, 3, 3 ] @DF-RKS iter 3: -2299.70291472152439 -2.11811e+01 4.12995e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 7, 0, 3, 3, 0, 6, 3, 3 ] @DF-RKS iter 4: -2300.41288563495573 -7.09971e-01 2.60445e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 7, 1, 2, 2, 1, 7, 3, 2 ] @DF-RKS iter 5: -2300.28837634262300 1.24509e-01 3.44452e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 7, 0, 3, 3, 0, 6, 3, 3 ] @DF-RKS iter 6: -2300.47813849409340 -1.89762e-01 1.62573e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 7, 1, 2, 3, 1, 5, 3, 3 ] @DF-RKS iter 7: -2300.94684650489216 -4.68708e-01 1.58484e-02 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] @DF-RKS iter 8: -2301.20904066582170 -2.62194e-01 7.36214e-03 DIIS @DF-RKS iter 9: -2301.33318409869617 -1.24143e-01 7.11689e-03 DIIS @DF-RKS iter 10: -2301.34254818968975 -9.36409e-03 6.04960e-03 DIIS @DF-RKS iter 11: -2301.35714657604103 -1.45984e-02 2.56685e-03 DIIS @DF-RKS iter 12: -2301.36438479316530 -7.23822e-03 2.55386e-03 DIIS @DF-RKS iter 13: -2301.36935117295207 -4.96638e-03 4.69694e-04 DIIS @DF-RKS iter 14: -2301.36951056878161 -1.59396e-04 2.37486e-04 DIIS @DF-RKS iter 15: -2301.36956583346227 -5.52647e-05 7.27819e-05 DIIS @DF-RKS iter 16: -2301.36956844770066 -2.61424e-06 2.71894e-05 DIIS @DF-RKS iter 17: -2301.36956938916819 -9.41468e-07 6.39592e-06 DIIS @DF-RKS iter 18: -2301.36956944180838 -5.26402e-08 1.72398e-06 DIIS @DF-RKS iter 19: -2301.36956945105067 -9.24229e-09 6.60968e-07 DIIS @DF-RKS iter 20: -2301.36956945186512 -8.14453e-10 1.22576e-07 DIIS @DF-RKS iter 21: -2301.36956945195243 -8.73115e-11 3.02395e-08 DIIS @DF-RKS iter 22: -2301.36956945194834 4.09273e-12 8.53736e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -234.887407 1Ag -234.887406 2Ag -27.138291 2B1u -27.138291 3B1u -23.142144 3Ag -23.142143 1B3g -23.141654 1B2g -23.141654 1B2u -23.141654 1B3u -23.141654 4Ag -3.042290 4B1u -3.042290 2B3u -1.889789 2B2u -1.889789 2B2g -1.889788 2B3g -1.889788 5Ag -1.888746 5B1u -1.888734 6Ag -0.146299 3B3u -0.132394 3B2u -0.132394 1B1g -0.131768 1Au -0.130995 3B2g -0.128469 3B3g -0.128469 Virtual: 6B1u -0.114895 7Ag -0.076936 8Ag -0.073937 7B1u -0.072909 8B1u -0.071330 9Ag -0.026051 4B2u -0.020868 4B3u -0.020868 4B3g 0.009028 4B2g 0.009028 9B1u 0.034763 10Ag 0.041053 2B1g 0.071422 11Ag 0.071558 10B1u 0.072341 12Ag 0.077814 5B2u 0.081339 5B3u 0.081339 11B1u 0.095395 2Au 0.095871 5B3g 0.097304 5B2g 0.097304 12B1u 0.110654 6B3u 0.117641 6B2u 0.117641 6B2g 0.162658 6B3g 0.162658 13Ag 0.177531 7B2u 0.207389 7B3u 0.207389 3B1g 0.216425 14Ag 0.224899 15Ag 0.231871 13B1u 0.242562 3Au 0.242929 14B1u 0.253616 16Ag 0.268012 15B1u 0.269591 7B3g 0.271648 7B2g 0.271648 16B1u 0.302110 8B3u 0.428032 8B2u 0.428032 8B2g 0.459212 8B3g 0.459212 17Ag 0.462759 4B1g 0.510668 18Ag 0.517223 19Ag 0.518031 9B3u 0.523402 9B2u 0.523402 4Au 0.530994 17B1u 0.534504 18B1u 0.544008 9B2g 0.554579 9B3g 0.554579 19B1u 0.556969 20Ag 0.623402 20B1u 0.661069 10B3u 0.949294 10B2u 0.949294 21Ag 0.950363 10B2g 0.981205 10B3g 0.981205 21B1u 1.041074 5B1g 1.070700 22Ag 1.078732 5Au 1.086507 11B2u 1.088789 11B3u 1.088789 22B1u 1.094889 23Ag 1.126554 11B2g 1.140185 11B3g 1.140185 23B1u 1.198057 24Ag 1.271717 24B1u 1.293966 12B3u 2.110570 12B2u 2.110570 25Ag 2.111923 12B2g 2.138881 12B3g 2.138881 26Ag 2.159116 25B1u 2.167011 26B1u 2.173497 27Ag 2.180209 6B1g 2.191888 6Au 2.206806 13B3u 2.217702 13B2u 2.217702 27B1u 2.221376 13B2g 2.222701 13B3g 2.222701 28B1u 2.275042 28Ag 2.293031 29Ag 4.343163 30Ag 4.351846 29B1u 4.365503 7B1g 4.416161 30B1u 4.420807 14B2g 4.426292 14B3g 4.426292 14B3u 4.428497 14B2u 4.428497 7Au 4.430443 15B3u 4.458921 15B2u 4.458921 15B2g 4.504534 15B3g 4.504534 31Ag 4.540724 31B1u 4.583601 32B1u 4.768896 32Ag 4.786779 33Ag 9.104229 34Ag 9.105046 33B1u 9.117209 8B1g 9.128724 16B3u 9.141371 16B2u 9.141371 8Au 9.142045 16B2g 9.150064 16B3g 9.150064 34B1u 9.164468 17B3u 9.337016 17B2u 9.337016 17B2g 9.375552 17B3g 9.375552 35Ag 9.408615 35B1u 9.474455 36B1u 10.500769 36Ag 10.509729 18B3u 18.275710 18B2u 18.275710 18B2g 18.309487 18B3g 18.309487 37Ag 18.326840 38Ag 18.373479 37B1u 18.389788 39Ag 18.398703 38B1u 18.402250 39B1u 18.466372 9B1g 18.487024 19B3u 18.499496 19B2u 18.499496 9Au 18.503600 19B2g 18.520750 19B3g 18.520750 40B1u 21.681629 40Ag 21.695887 10B1g 36.152972 20B3u 36.173617 20B2u 36.173617 41Ag 36.179316 42Ag 36.181319 10Au 36.182907 20B2g 36.205216 20B3g 36.205216 41B1u 36.209242 42B1u 36.297495 21B3u 37.383511 21B2u 37.383511 21B2g 37.424249 21B3g 37.424249 43Ag 37.451353 43B1u 37.530963 44B1u 43.272305 44Ag 43.304588 45Ag 67.699618 46Ag 67.700615 45B1u 67.753082 11B1g 67.782838 22B3u 67.811880 22B2u 67.811880 11Au 67.836245 22B2g 67.873639 22B3g 67.873639 46B1u 67.909624 47B1u 82.499859 47Ag 82.572657 23B3u 86.010244 23B2u 86.010244 23B2g 86.049656 23B3g 86.049656 48Ag 86.076221 48B1u 86.152920 49Ag 143.495154 50Ag 143.497543 49B1u 143.553139 12B1g 143.567716 24B3u 143.599172 24B2u 143.599172 12Au 143.625802 24B2g 143.666174 24B3g 143.666174 50B1u 143.720264 51B1u 172.431622 51Ag 172.545242 25B3u 310.023656 25B2u 310.023656 25B2g 310.029765 25B3g 310.029765 52Ag 310.034226 52B1u 310.045674 53B1u 400.217495 53Ag 400.399789 54B1u 816.226734 54Ag 816.548776 55B1u 1459.529502 55Ag 1459.774371 56B1u 2803.214746 56Ag 2803.283434 57B1u 5818.553488 57Ag 5818.572615 58B1u 12198.663648 58Ag 12198.664601 59Ag 26195.269318 59B1u 26195.275748 60Ag 58141.777305 60B1u 58141.784208 61B1u 143413.491339 61Ag 143413.501931 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.36956945194834 => Energetics <= Nuclear Repulsion Energy = 80.6672574070122010 One-Electron Energy = -3337.0382302762200197 Two-Electron Energy = 1059.0315749468516060 DFT Exchange-Correlation Energy = -104.0301715295919536 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.3695694519483368 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:37:48 2018 Module time: user time = 74.67 seconds = 1.24 minutes system time = 1.28 seconds = 0.02 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 74.67 seconds = 1.24 minutes system time = 1.28 seconds = 0.02 minutes total time = 19 seconds = 0.32 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:37:48 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -2.050000000000 54.938045141000 MN 0.000000000000 0.000000000000 2.050000000000 54.938045141000 Nuclear repulsion = 80.667257407012201 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 458 Max Points = 255 Max Functions = 191 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.016116445706 2 0.000000000000 0.000000000000 0.016116445706 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:37:53 2018 Module time: user time = 18.76 seconds = 0.31 minutes system time = 0.36 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 93.43 seconds = 1.56 minutes system time = 1.64 seconds = 0.03 minutes total time = 24 seconds = 0.40 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 ---Fragment 1 Bond Connectivity--- 1 : 2 2 : 1 ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -3.8739385724 MN 0.0000000000 0.0000000000 3.8739385724 0.0000000000 0.0000000000 -0.0161164457 0.0000000000 0.0000000000 0.0161164457 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 7.747877 4.100000 Current energy : -2301.3695694519 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.74862 1.00000 1 1 0.58423 1.92469 1 2 0.51546 2.62460 1 3 0.50070 2.81615 1 4 0.50000 2.82564 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0935539034 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 4.100000 -0.132779 -0.264589 3.835411 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -2301.36956945 -2.30e+03 1.61e-02 1.61e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.9177052897 MN 0.0000000000 0.0000000000 1.9177052897 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.917705289696 MN 0.000000000000 0.000000000000 1.917705289696 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:37:53 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.917705289696 54.938045141000 MN 0.000000000000 0.000000000000 1.917705289696 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.04172 C = 0.04172 [cm^-1] Rotational constants: A = ************ B = 1250.69170 C = 1250.69170 [MHz] Nuclear repulsion = 86.232164333549449 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 436 Max Points = 253 Max Functions = 195 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 15.2640 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9781071363E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 2 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.38999680433335 -2.30139e+03 1.52290e-03 @DF-RKS iter 1: -2301.37774755747705 1.22492e-02 5.95335e-04 @DF-RKS iter 2: -2301.37542868857736 2.31887e-03 1.97871e-03 DIIS @DF-RKS iter 3: -2301.37816520205615 -2.73651e-03 2.34891e-04 DIIS @DF-RKS iter 4: -2301.37827161097903 -1.06409e-04 7.73680e-05 DIIS @DF-RKS iter 5: -2301.37827929627429 -7.68530e-06 1.55957e-05 DIIS @DF-RKS iter 6: -2301.37828033764163 -1.04137e-06 1.76021e-06 DIIS @DF-RKS iter 7: -2301.37828035219263 -1.45510e-08 4.59199e-07 DIIS @DF-RKS iter 8: -2301.37828035301800 -8.25366e-10 1.70363e-07 DIIS @DF-RKS iter 9: -2301.37828035315215 -1.34150e-10 6.18252e-08 DIIS @DF-RKS iter 10: -2301.37828035317079 -1.86446e-11 1.36521e-08 DIIS @DF-RKS iter 11: -2301.37828035316670 4.09273e-12 2.16772e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -234.885894 1Ag -234.885893 2B1u -27.136896 2Ag -27.136896 3B1u -23.140818 3Ag -23.140815 1B3g -23.140218 1B2g -23.140218 1B2u -23.140217 1B3u -23.140217 4Ag -3.040769 4B1u -3.040768 2B2u -1.888250 2B3u -1.888250 2B3g -1.888246 2B2g -1.888246 5Ag -1.887099 5B1u -1.887064 6Ag -0.148166 3B2u -0.131540 3B3u -0.131540 1B1g -0.130345 1Au -0.129164 3B3g -0.126018 3B2g -0.126018 Virtual: 6B1u -0.110425 7Ag -0.076500 8Ag -0.072489 7B1u -0.070987 8B1u -0.069102 9Ag -0.023911 4B2u -0.021518 4B3u -0.021518 4B3g 0.013305 4B2g 0.013305 9B1u 0.038518 10Ag 0.040874 2B1g 0.071159 11Ag 0.071210 10B1u 0.076898 12Ag 0.078106 5B2u 0.082500 5B3u 0.082500 11B1u 0.096758 2Au 0.097337 5B3g 0.099031 5B2g 0.099031 6B2u 0.118466 6B3u 0.118466 12B1u 0.121076 6B3g 0.165733 6B2g 0.165733 13Ag 0.179840 7B2u 0.210485 7B3u 0.210485 3B1g 0.214352 14Ag 0.222978 15Ag 0.230938 13B1u 0.245556 3Au 0.246666 14B1u 0.257663 15B1u 0.273362 16Ag 0.275513 7B3g 0.278710 7B2g 0.278710 16B1u 0.306197 8B2u 0.428132 8B3u 0.428132 8B3g 0.461365 8B2g 0.461365 17Ag 0.477408 18Ag 0.495370 4B1g 0.511599 9B2u 0.517555 9B3u 0.517555 19Ag 0.519648 4Au 0.532613 17B1u 0.536310 18B1u 0.553731 9B3g 0.560948 9B2g 0.560948 19B1u 0.563663 20Ag 0.625373 20B1u 0.668979 10B2u 0.948303 10B3u 0.948303 21Ag 0.954457 10B3g 0.988158 10B2g 0.988158 21B1u 1.058140 5B1g 1.072368 22Ag 1.079167 5Au 1.088661 22B1u 1.095300 11B2u 1.102709 11B3u 1.102709 11B3g 1.132132 11B2g 1.132132 23Ag 1.141898 23B1u 1.182795 24Ag 1.261270 24B1u 1.323173 25Ag 2.107024 12B2u 2.112528 12B3u 2.112528 12B3g 2.141650 12B2g 2.141650 26Ag 2.158357 25B1u 2.174224 27Ag 2.176238 26B1u 2.191617 6B1g 2.191640 6Au 2.207345 13B2u 2.211436 13B3u 2.211436 13B3g 2.225894 13B2g 2.225894 27B1u 2.226623 28Ag 2.264065 28B1u 2.275570 29Ag 4.332918 30Ag 4.351406 29B1u 4.367471 7B1g 4.416126 14B2u 4.420287 14B3u 4.420287 30B1u 4.428072 14B3g 4.431674 14B2g 4.431674 7Au 4.432576 15B2u 4.456956 15B3u 4.456956 31Ag 4.499303 15B3g 4.516481 15B2g 4.516481 31B1u 4.651370 32B1u 4.767023 32Ag 4.786130 33Ag 9.101666 34Ag 9.104614 33B1u 9.119517 8B1g 9.129432 16B2u 9.135410 16B3u 9.135410 8Au 9.144684 16B3g 9.159114 16B2g 9.159114 34B1u 9.177521 17B2u 9.337505 17B3u 9.337505 35Ag 9.376334 17B3g 9.383643 17B2g 9.383643 35B1u 9.536548 36B1u 10.499758 36Ag 10.512942 18B2u 18.276309 18B3u 18.276309 18B3g 18.314424 18B2g 18.314424 37Ag 18.318805 38Ag 18.373746 39Ag 18.373956 37B1u 18.392331 38B1u 18.402108 9B1g 18.487782 19B2u 18.492957 19B3u 18.492957 9Au 18.506662 19B3g 18.533921 19B2g 18.533921 39B1u 18.544936 40B1u 21.679993 40Ag 21.700580 10B1g 36.152796 20B2u 36.162898 20B3u 36.162898 41Ag 36.179589 42Ag 36.181312 10Au 36.186927 41B1u 36.213722 20B3g 36.222407 20B2g 36.222407 42B1u 36.327079 21B2u 37.384677 21B3u 37.384677 43Ag 37.424987 21B3g 37.432127 21B2g 37.432127 43B1u 37.585115 44B1u 43.270845 44Ag 43.310237 45Ag 67.698740 46Ag 67.712228 45B1u 67.759819 11B1g 67.782228 22B2u 67.792789 22B3u 67.792789 11Au 67.843232 22B3g 67.901844 22B2g 67.901844 46B1u 67.952654 47B1u 82.498216 47Ag 82.578959 23B2u 86.011612 23B3u 86.011612 48Ag 86.051712 23B3g 86.056909 23B2g 86.056909 48B1u 86.200278 49Ag 143.494095 50Ag 143.507649 49B1u 143.560257 12B1g 143.566778 24B2u 143.578479 24B3u 143.578479 12Au 143.633050 24B3g 143.696291 24B2g 143.696291 50B1u 143.768774 51B1u 172.427399 51Ag 172.553907 25B3u 310.025116 25B2u 310.025116 25B2g 310.032038 25B3g 310.032038 52Ag 310.032271 52B1u 310.053413 53B1u 400.203970 53Ag 400.417450 54B1u 816.193463 54Ag 816.584304 55B1u 1459.496155 55Ag 1459.807397 56B1u 2803.201997 56Ag 2803.297213 57B1u 5818.548545 57Ag 5818.579914 58B1u 12198.662774 58Ag 12198.668909 59Ag 26195.271989 59B1u 26195.277635 60Ag 58141.778067 60B1u 58141.788359 61B1u 143413.490873 61Ag 143413.496634 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.37828035316670 => Energetics <= Nuclear Repulsion Energy = 86.2321643335494485 One-Electron Energy = -3348.2518887985920628 Two-Electron Energy = 1064.6750804793889529 DFT Exchange-Correlation Energy = -104.0336363675131111 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.3782803531667014 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:05 2018 Module time: user time = 44.16 seconds = 0.74 minutes system time = 1.08 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 137.64 seconds = 2.29 minutes system time = 2.72 seconds = 0.05 minutes total time = 36 seconds = 0.60 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:05 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.917705289696 54.938045141000 MN 0.000000000000 0.000000000000 1.917705289696 54.938045141000 Nuclear repulsion = 86.232164333549449 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 436 Max Points = 253 Max Functions = 195 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 -0.000000000000 -0.018770496937 2 0.000000000000 0.000000000000 0.018770496937 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:10 2018 Module time: user time = 19.45 seconds = 0.32 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 157.09 seconds = 2.62 minutes system time = 3.15 seconds = 0.05 minutes total time = 41 seconds = 0.68 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -3.6239378011 MN 0.0000000000 0.0000000000 3.6239378011 -0.0000000000 -0.0000000000 -0.0187704969 0.0000000000 0.0000000000 0.0187704969 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 7.247876 3.835411 Current energy : -2301.3782803532 Energy change for the previous step: Projected : 0.0935539034 Actual : -0.0087109012 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.15134 1.00000 1 1 0.78295 1.99250 1 2 0.59479 3.30209 1 3 0.51761 4.27882 1 4 0.50083 4.55135 1 5 0.50000 4.56554 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0924924308 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 3.835411 -0.154645 -0.264590 3.570821 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -2301.37828035 -8.71e-03 1.88e-02 1.88e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.7854104519 MN 0.0000000000 0.0000000000 1.7854104519 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.785410451881 MN 0.000000000000 0.000000000000 1.785410451881 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:10 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.785410451881 54.938045141000 MN 0.000000000000 0.000000000000 1.785410451881 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.04813 C = 0.04813 [cm^-1] Rotational constants: A = ************ B = 1442.90538 C = 1442.90538 [MHz] Nuclear repulsion = 92.621770814724172 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 436 Max Points = 252 Max Functions = 200 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.4170 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9774106375E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 2 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.40041861934242 -2.30140e+03 2.92512e-03 @DF-RKS iter 1: -2301.38757486083432 1.28438e-02 6.97676e-04 @DF-RKS iter 2: -2301.38405410531641 3.52076e-03 1.37873e-03 DIIS @DF-RKS iter 3: -2301.38811343769339 -4.05933e-03 3.33149e-04 DIIS @DF-RKS iter 4: -2301.38825974956944 -1.46312e-04 1.12735e-04 DIIS @DF-RKS iter 5: -2301.38826975395386 -1.00044e-05 2.29629e-05 DIIS @DF-RKS iter 6: -2301.38827103889525 -1.28494e-06 2.20232e-06 DIIS @DF-RKS iter 7: -2301.38827105654946 -1.76542e-08 5.38787e-07 DIIS @DF-RKS iter 8: -2301.38827105740575 -8.56289e-10 1.62903e-07 DIIS @DF-RKS iter 9: -2301.38827105751716 -1.11413e-10 8.57499e-08 DIIS @DF-RKS iter 10: -2301.38827105753489 -1.77351e-11 1.61040e-08 DIIS @DF-RKS iter 11: -2301.38827105754399 -9.09495e-12 2.47701e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -234.884047 1Ag -234.884046 2B1u -27.135244 2Ag -27.135242 3B1u -23.139249 3Ag -23.139245 1B2g -23.138511 1B3g -23.138511 1B3u -23.138510 1B2u -23.138510 4Ag -3.038963 4B1u -3.038959 2B3u -1.886393 2B2u -1.886393 2B2g -1.886385 2B3g -1.886385 5Ag -1.885194 5B1u -1.885094 6Ag -0.150555 3B3u -0.130771 3B2u -0.130771 1B1g -0.128680 1Au -0.126867 3B2g -0.122926 3B3g -0.122926 Virtual: 6B1u -0.105521 7Ag -0.076406 8Ag -0.070883 7B1u -0.068665 8B1u -0.066362 4B3u -0.022238 4B2u -0.022238 9Ag -0.021264 4B2g 0.018067 4B3g 0.018067 10Ag 0.040739 9B1u 0.041293 11Ag 0.070690 2B1g 0.070762 12Ag 0.078616 10B1u 0.081064 5B3u 0.083494 5B2u 0.083494 11B1u 0.098146 2Au 0.098828 5B2g 0.101212 5B3g 0.101212 6B3u 0.118891 6B2u 0.118891 12B1u 0.135403 6B2g 0.168746 6B3g 0.168746 13Ag 0.181923 3B1g 0.212295 7B3u 0.215036 7B2u 0.215036 14Ag 0.221098 15Ag 0.230481 13B1u 0.248516 3Au 0.250911 14B1u 0.262067 15B1u 0.275774 16Ag 0.282161 7B2g 0.286363 7B3g 0.286363 16B1u 0.313305 8B3u 0.427452 8B2u 0.427452 8B2g 0.463507 8B3g 0.463507 17Ag 0.473959 18Ag 0.495267 9B3u 0.510790 9B2u 0.510790 4B1g 0.512740 19Ag 0.521138 4Au 0.534562 17B1u 0.538517 18B1u 0.559395 9B2g 0.569242 9B3g 0.569242 19B1u 0.579354 20Ag 0.634442 20B1u 0.672813 10B3u 0.949183 10B2u 0.949183 21Ag 0.967857 10B2g 0.997329 10B3g 0.997329 5B1g 1.074715 22Ag 1.080824 21B1u 1.082988 5Au 1.090158 22B1u 1.095592 11B3u 1.115969 11B2u 1.115969 11B2g 1.121395 11B3g 1.121395 23Ag 1.146427 23B1u 1.165765 24Ag 1.253868 24B1u 1.346780 25Ag 2.089370 12B3u 2.114712 12B2u 2.114712 12B2g 2.142464 12B3g 2.142464 26Ag 2.156730 27Ag 2.161037 25B1u 2.177147 6B1g 2.190421 13B3u 2.191147 13B2u 2.191147 26B1u 2.193547 27B1u 2.203832 6Au 2.209721 28Ag 2.234714 13B2g 2.248039 13B3g 2.248039 28B1u 2.366127 29Ag 4.349905 29B1u 4.370446 30B1u 4.385864 30Ag 4.393890 14B3u 4.415201 14B2u 4.415201 7B1g 4.415721 14B2g 4.431796 14B3g 4.431796 7Au 4.436601 15B3u 4.452079 15B2u 4.452079 31Ag 4.470332 15B2g 4.539940 15B3g 4.539940 31B1u 4.679503 32Ag 4.761479 32B1u 4.845451 33Ag 9.104371 33B1u 9.122546 8B1g 9.129936 16B3u 9.134058 16B2u 9.134058 34B1u 9.142058 8Au 9.148585 34Ag 9.154666 16B2g 9.164427 16B3g 9.164427 17B3u 9.336126 17B2u 9.336126 35Ag 9.376393 17B2g 9.397683 17B3g 9.397683 35B1u 9.583472 36Ag 10.491960 36B1u 10.534963 18B3u 18.274947 18B2u 18.274947 37Ag 18.315341 18B2g 18.321838 18B3g 18.321838 38Ag 18.373445 37B1u 18.395769 38B1u 18.398155 39Ag 18.439598 9B1g 18.488196 19B3u 18.491770 19B2u 18.491770 9Au 18.510903 19B2g 18.545810 19B3g 18.545810 39B1u 18.557482 40Ag 21.672459 40B1u 21.721699 10B1g 36.151761 20B3u 36.162685 20B2u 36.162685 41Ag 36.179182 10Au 36.192435 41B1u 36.219846 20B2g 36.233155 20B3g 36.233155 42B1u 36.259781 42Ag 36.277304 21B3u 37.384032 21B2u 37.384032 43Ag 37.425450 21B2g 37.444610 21B3g 37.444610 43B1u 37.634984 44Ag 43.262606 44B1u 43.337804 45Ag 67.696535 45B1u 67.768994 11B1g 67.780386 22B3u 67.793590 22B2u 67.793590 46B1u 67.833094 11Au 67.852761 46Ag 67.874274 22B2g 67.917341 22B3g 67.917341 47Ag 82.489538 47B1u 82.615049 23B3u 86.011069 23B2u 86.011069 48Ag 86.046691 23B2g 86.068367 23B3g 86.068367 48B1u 86.256610 49Ag 143.491563 12B1g 143.564407 49B1u 143.569978 24B3u 143.578695 24B2u 143.578695 50B1u 143.642277 12Au 143.642958 50Ag 143.680235 24B2g 143.713268 24B3g 143.713268 51Ag 172.418948 51B1u 172.601925 25B3u 310.026498 25B2u 310.026498 52Ag 310.031833 25B2g 310.035207 25B3g 310.035207 52B1u 310.064277 53Ag 400.194980 53B1u 400.486065 54Ag 816.183096 54B1u 816.694105 55Ag 1459.492971 55B1u 1459.885158 56Ag 2803.201338 56B1u 2803.321909 57Ag 5818.546500 57B1u 5818.592962 58Ag 12198.659132 58B1u 12198.679574 59Ag 26195.272631 59B1u 26195.283474 60Ag 58141.780433 60B1u 58141.793404 61Ag 143413.472411 61B1u 143413.517771 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.38827105754399 => Energetics <= Nuclear Repulsion Energy = 92.6217708147241723 One-Electron Energy = -3361.1298153618890865 Two-Electron Energy = 1071.1579727715538866 DFT Exchange-Correlation Energy = -104.0381992819329184 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.3882710575439887 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:22 2018 Module time: user time = 45.91 seconds = 0.77 minutes system time = 1.13 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 203.06 seconds = 3.38 minutes system time = 4.28 seconds = 0.07 minutes total time = 53 seconds = 0.88 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:22 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.785410451881 54.938045141000 MN 0.000000000000 0.000000000000 1.785410451881 54.938045141000 Nuclear repulsion = 92.621770814724172 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 436 Max Points = 252 Max Functions = 200 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.021204920557 2 0.000000000000 -0.000000000000 0.021204920557 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:28 2018 Module time: user time = 19.72 seconds = 0.33 minutes system time = 0.31 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 222.78 seconds = 3.71 minutes system time = 4.59 seconds = 0.08 minutes total time = 59 seconds = 0.98 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -3.3739367888 MN 0.0000000000 0.0000000000 3.3739367888 0.0000000000 -0.0000000000 -0.0212049206 0.0000000000 -0.0000000000 0.0212049206 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 6.747874 3.570821 Current energy : -2301.3882710575 Energy change for the previous step: Projected : 0.0924924308 Actual : -0.0099907044 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.12716 1.00000 1 1 0.77082 1.99435 1 2 0.58934 3.28637 1 3 0.51599 4.22101 1 4 0.50069 4.46819 1 5 0.50000 4.47991 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0915184693 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 3.570821 -0.174701 -0.264589 3.306232 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -2301.38827106 -9.99e-03 2.12e-02 2.12e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.6531157761 MN 0.0000000000 0.0000000000 1.6531157761 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.653115776123 MN 0.000000000000 0.000000000000 1.653115776123 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:28 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.653115776123 54.938045141000 MN 0.000000000000 0.000000000000 1.653115776123 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.05614 C = 0.05614 [cm^-1] Rotational constants: A = ************ B = 1683.09046 C = 1683.09046 [MHz] Nuclear repulsion = 100.034056944429665 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 432 Max Points = 254 Max Functions = 204 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 12.3244 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9768864738E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 2 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.41126111931408 -2.30141e+03 2.49649e-03 @DF-RKS iter 1: -2301.39840237587077 1.28587e-02 8.06559e-04 @DF-RKS iter 2: -2301.39304820899179 5.35417e-03 2.01107e-03 DIIS @DF-RKS iter 3: -2301.39907437054262 -6.02616e-03 4.01014e-04 DIIS @DF-RKS iter 4: -2301.39927153670305 -1.97166e-04 1.24113e-04 DIIS @DF-RKS iter 5: -2301.39928374215242 -1.22054e-05 2.50635e-05 DIIS @DF-RKS iter 6: -2301.39928526772383 -1.52557e-06 2.44493e-06 DIIS @DF-RKS iter 7: -2301.39928528933478 -2.16110e-08 5.26752e-07 DIIS @DF-RKS iter 8: -2301.39928529018607 -8.51287e-10 1.60843e-07 DIIS @DF-RKS iter 9: -2301.39928529029066 -1.04592e-10 9.18174e-08 DIIS @DF-RKS iter 10: -2301.39928529031477 -2.41016e-11 1.55921e-08 DIIS @DF-RKS iter 11: -2301.39928529032068 -5.91172e-12 1.83454e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -234.881891 1Ag -234.881889 2B1u -27.133392 2Ag -27.133390 3B1u -23.137500 3Ag -23.137496 1B3g -23.136587 1B2g -23.136587 1B2u -23.136586 1B3u -23.136586 4Ag -3.036948 4B1u -3.036931 2B2u -1.884276 2B3u -1.884276 2B3g -1.884251 2B2g -1.884251 5Ag -1.883166 5B1u -1.882887 6Ag -0.153573 3B2u -0.130389 3B3u -0.130389 1B1g -0.126878 1Au -0.124074 3B3g -0.119090 3B2g -0.119090 Virtual: 6B1u -0.100207 7Ag -0.076980 8Ag -0.069239 7B1u -0.065923 8B1u -0.062941 4B2u -0.022994 4B3u -0.022994 9Ag -0.018014 4B3g 0.023300 4B2g 0.023300 10Ag 0.040704 9B1u 0.043303 11Ag 0.070079 2B1g 0.070321 12Ag 0.079326 5B2u 0.084337 5B3u 0.084337 10B1u 0.084622 11B1u 0.099574 2Au 0.100381 5B2g 0.104035 5B3g 0.104035 6B2u 0.119035 6B3u 0.119035 12B1u 0.153142 6B3g 0.171718 6B2g 0.171718 13Ag 0.184168 3B1g 0.210433 14Ag 0.219425 7B3u 0.220805 7B2u 0.220805 15Ag 0.230487 13B1u 0.251760 3Au 0.255691 14B1u 0.266721 15B1u 0.275945 16Ag 0.287449 7B3g 0.294643 7B2g 0.294643 16B1u 0.325183 8B2u 0.425302 8B3u 0.425302 17Ag 0.461952 8B3g 0.465884 8B2g 0.465884 9B2u 0.505879 9B3u 0.505879 18Ag 0.508449 4B1g 0.513958 19Ag 0.522279 4Au 0.536893 17B1u 0.541178 18B1u 0.563004 9B3g 0.578793 9B2g 0.578793 19B1u 0.601741 20Ag 0.646836 20B1u 0.673486 10B2u 0.952589 10B3u 0.952589 21Ag 0.985991 10B3g 1.007676 10B2g 1.007676 5B1g 1.077084 22Ag 1.082569 5Au 1.091651 21B1u 1.096219 22B1u 1.114784 11B3g 1.115366 11B2g 1.115366 11B3u 1.122191 11B2u 1.122191 23Ag 1.131378 23B1u 1.150102 24Ag 1.252269 24B1u 1.363774 25Ag 2.089912 12B2u 2.113459 12B3u 2.113459 12B3g 2.142876 12B2g 2.142876 26Ag 2.153317 27Ag 2.153540 25B1u 2.156522 13B3u 2.174410 13B2u 2.174410 26B1u 2.181760 6B1g 2.187797 6Au 2.214759 27B1u 2.217029 28Ag 2.242101 13B3g 2.276140 13B2g 2.276140 28B1u 2.443970 29B1u 4.332288 29Ag 4.348000 30B1u 4.373271 30Ag 4.411684 7B1g 4.415326 14B3g 4.424183 14B2g 4.424183 14B2u 4.426956 14B3u 4.426956 7Au 4.441332 15B2u 4.449640 15B3u 4.449640 15B3g 4.555035 15B2g 4.555035 31Ag 4.584909 31B1u 4.666981 32Ag 4.744943 32B1u 4.869343 33Ag 9.104420 33B1u 9.108179 34B1u 9.125898 8B1g 9.130513 16B3u 9.147054 16B2u 9.147054 8Au 9.152659 16B2g 9.157802 16B3g 9.157802 34Ag 9.175014 17B2u 9.336474 17B3u 9.336474 17B3g 9.409518 17B2g 9.409518 35Ag 9.473180 35B1u 9.551481 36Ag 10.491528 36B1u 10.556284 18B2u 18.275386 18B3u 18.275386 18B3g 18.330903 18B2g 18.330903 37Ag 18.334464 38Ag 18.373525 37B1u 18.392890 38B1u 18.399726 9B1g 18.488774 39B1u 18.504966 19B3u 18.505316 19B2u 18.505316 9Au 18.515457 39Ag 18.534348 19B3g 18.542759 19B2g 18.542759 40Ag 21.672502 40B1u 21.746168 10B1g 36.150840 41Ag 36.179586 20B2u 36.184273 20B3u 36.184273 10Au 36.198219 41B1u 36.222292 20B3g 36.225527 20B2g 36.225527 42B1u 36.226954 42Ag 36.321144 21B2u 37.385204 21B3u 37.385204 21B3g 37.457752 21B2g 37.457752 43Ag 37.499348 43B1u 37.617109 44Ag 43.263810 44B1u 43.370371 45Ag 67.695236 11B1g 67.779197 45B1u 67.779199 46B1u 67.788942 22B2u 67.827263 22B3u 67.827263 11Au 67.863054 22B3g 67.904023 22B2g 67.904023 46Ag 67.932918 47Ag 82.493192 47B1u 82.662341 23B2u 86.012059 23B3u 86.012059 23B3g 86.081380 23B2g 86.081380 48Ag 86.108986 48B1u 86.245652 49Ag 143.489723 12B1g 143.562603 49B1u 143.580623 50B1u 143.591892 24B2u 143.614173 24B3u 143.614173 12Au 143.653660 24B3g 143.699207 24B2g 143.699207 50Ag 143.745575 51Ag 172.421744 51B1u 172.669436 25B3u 310.028212 25B2u 310.028212 25B2g 310.038952 25B3g 310.038952 52Ag 310.041847 52B1u 310.066162 53Ag 400.190791 53B1u 400.605885 54Ag 816.166563 54B1u 816.918948 55Ag 1459.474733 55B1u 1460.073377 56Ag 2803.194455 56B1u 2803.387999 57Ag 5818.544210 57B1u 5818.622184 58Ag 12198.659551 58B1u 12198.693794 59Ag 26195.275079 59B1u 26195.290474 60Ag 58141.785735 60B1u 58141.797622 61Ag 143413.487312 61B1u 143413.538778 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.39928529032068 => Energetics <= Nuclear Repulsion Energy = 100.0340569444296648 One-Electron Energy = -3376.0641645697651256 Two-Electron Energy = 1078.6749886797040290 DFT Exchange-Correlation Energy = -104.0441663446894864 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.3992852903206767 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:40 2018 Module time: user time = 47.25 seconds = 0.79 minutes system time = 1.15 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 270.07 seconds = 4.50 minutes system time = 5.76 seconds = 0.10 minutes total time = 71 seconds = 1.18 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:40 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.653115776123 54.938045141000 MN 0.000000000000 0.000000000000 1.653115776123 54.938045141000 Nuclear repulsion = 100.034056944429665 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 432 Max Points = 254 Max Functions = 204 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.022772033817 2 0.000000000000 0.000000000000 0.022772033817 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:45 2018 Module time: user time = 19.83 seconds = 0.33 minutes system time = 0.30 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 289.90 seconds = 4.83 minutes system time = 6.06 seconds = 0.10 minutes total time = 76 seconds = 1.27 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -3.1239360828 MN 0.0000000000 0.0000000000 3.1239360828 0.0000000000 -0.0000000000 -0.0227720338 0.0000000000 0.0000000000 0.0227720338 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 6.247872 3.306232 Current energy : -2301.3992852903 Energy change for the previous step: Projected : 0.0915184693 Actual : -0.0110142328 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.10216 1.00000 1 1 0.75828 1.99610 1 2 0.58375 3.26839 1 3 0.51438 4.15831 1 4 0.50057 4.38019 1 5 0.50000 4.38968 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0908914795 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 3.306232 -0.187612 -0.264589 3.041642 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -2301.39928529 -1.10e-02 2.28e-02 2.28e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.5208212231 MN 0.0000000000 0.0000000000 1.5208212231 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.520821223081 MN 0.000000000000 0.000000000000 1.520821223081 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:45 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.520821223081 54.938045141000 MN 0.000000000000 0.000000000000 1.520821223081 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.06633 C = 0.06633 [cm^-1] Rotational constants: A = ************ B = 1988.64686 C = 1988.64686 [MHz] Nuclear repulsion = 108.735908714724573 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 252 Max Functions = 204 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.8366 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9764617982E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.42276955551415 -2.30142e+03 2.93108e-03 @DF-RKS iter 1: -2301.40944962602998 1.33199e-02 9.29627e-04 @DF-RKS iter 2: -2301.40103707926892 8.41255e-03 2.35570e-03 DIIS @DF-RKS iter 3: -2301.41028225582795 -9.24518e-03 4.79486e-04 DIIS @DF-RKS iter 4: -2301.41054827557491 -2.66020e-04 1.30361e-04 DIIS @DF-RKS iter 5: -2301.41056153525096 -1.32597e-05 2.67128e-05 DIIS @DF-RKS iter 6: -2301.41056321131919 -1.67607e-06 2.82840e-06 DIIS @DF-RKS iter 7: -2301.41056323744669 -2.61275e-08 5.41364e-07 DIIS @DF-RKS iter 8: -2301.41056323841121 -9.64519e-10 2.04845e-07 DIIS @DF-RKS iter 9: -2301.41056323854809 -1.36879e-10 8.56953e-08 DIIS @DF-RKS iter 10: -2301.41056323858083 -3.27418e-11 1.54877e-08 DIIS @DF-RKS iter 11: -2301.41056323858538 -4.54747e-12 2.04717e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.879573 1B1u -234.879569 2Ag -27.131535 2B1u -27.131531 3B1u -23.135771 3Ag -23.135770 1B2g -23.134634 1B3g -23.134634 1B3u -23.134632 1B2u -23.134632 4Ag -3.034967 4B1u -3.034905 2B3u -1.882112 2B2u -1.882112 2B2g -1.882035 2B3g -1.882035 5Ag -1.881417 5B1u -1.880620 6Ag -0.157392 3B3u -0.131045 3B2u -0.131045 1B1g -0.125238 1Au -0.120852 3B2g -0.114488 3B3g -0.114488 Virtual: 6B1u -0.094616 7Ag -0.078789 8Ag -0.067866 7B1u -0.062835 8B1u -0.058739 4B3u -0.023889 4B2u -0.023889 9Ag -0.013997 4B2g 0.028816 4B3g 0.028816 10Ag 0.040678 9B1u 0.047495 11Ag 0.069461 2B1g 0.069891 12Ag 0.080463 5B3u 0.085021 5B2u 0.085021 10B1u 0.089457 11B1u 0.101039 2Au 0.101969 5B2g 0.107667 5B3g 0.107667 6B3u 0.119049 6B2u 0.119049 12B1u 0.172513 6B2g 0.174764 6B3g 0.174764 13Ag 0.186590 3B1g 0.208864 14Ag 0.218097 7B3u 0.227624 7B2u 0.227624 15Ag 0.230178 13B1u 0.255727 3Au 0.260727 14B1u 0.271345 15B1u 0.289661 16Ag 0.291550 7B2g 0.303335 7B3g 0.303335 16B1u 0.343883 8B3u 0.421645 8B2u 0.421645 17Ag 0.455027 8B2g 0.468816 8B3g 0.468816 9B3u 0.505424 9B2u 0.505424 4B1g 0.515088 18Ag 0.518209 19Ag 0.522700 4Au 0.539638 17B1u 0.544195 18B1u 0.569594 9B2g 0.589060 9B3g 0.589060 19B1u 0.630694 20Ag 0.655025 20B1u 0.755149 10B3u 0.958616 10B2u 0.958616 21Ag 0.998651 10B2g 1.016267 10B3g 1.016267 5B1g 1.077938 22Ag 1.082473 5Au 1.094012 23Ag 1.096642 21B1u 1.098137 11B3u 1.114239 11B2u 1.114239 11B2g 1.120345 11B3g 1.120345 22B1u 1.143849 23B1u 1.169474 24Ag 1.249256 24B1u 1.973319 12B3u 2.107532 12B2u 2.107532 25Ag 2.108352 25B1u 2.116254 12B2g 2.143521 12B3g 2.143521 26Ag 2.150720 27Ag 2.163507 13B3u 2.181647 13B2u 2.181647 6B1g 2.184728 26B1u 2.187314 6Au 2.221116 13B2g 2.286806 13B3g 2.286806 28Ag 2.289056 27B1u 2.415738 29Ag 4.348889 30Ag 4.372147 28B1u 4.376142 29B1u 4.376881 7B1g 4.415960 14B2g 4.416319 14B3g 4.416319 14B3u 4.434855 14B2u 4.434855 7Au 4.444503 15B3u 4.465001 15B2u 4.465001 15B2g 4.551973 15B3g 4.551973 30B1u 4.628173 31Ag 4.637419 31B1u 4.668403 32Ag 4.825237 33Ag 9.106508 34Ag 9.125066 32B1u 9.129993 8B1g 9.131743 16B2g 9.153462 16B3g 9.153462 8Au 9.155853 16B3u 9.157516 16B2u 9.157516 33B1u 9.193204 17B3u 9.341695 17B2u 9.341695 17B2g 9.416083 17B3g 9.416083 35Ag 9.495123 34B1u 9.530851 35B1u 10.441556 36Ag 10.539102 18B3u 18.279255 18B2u 18.279255 18B2g 18.340341 18B3g 18.340341 37Ag 18.352793 38Ag 18.374974 36B1u 18.404011 39Ag 18.469640 37B1u 18.478681 9B1g 18.490175 38B1u 18.513795 19B3u 18.514763 19B2u 18.514763 9Au 18.519661 19B2g 18.540501 19B3g 18.540501 39B1u 21.658774 40Ag 21.729606 10B1g 36.150771 41Ag 36.181722 20B3u 36.195554 20B2u 36.195554 10Au 36.203590 42Ag 36.218867 20B2g 36.226389 20B3g 36.226389 40B1u 36.234598 41B1u 36.366332 21B3u 37.390282 21B2u 37.390282 21B2g 37.469557 21B3g 37.469557 43Ag 37.520049 42B1u 37.620606 43B1u 43.277566 44Ag 43.359728 45Ag 67.695679 46Ag 67.753726 11B1g 67.779618 44B1u 67.789761 22B3u 67.838406 22B2u 67.838406 11Au 67.873526 22B2g 67.908263 22B3g 67.908263 45B1u 68.026822 46B1u 82.511430 47Ag 82.666718 23B3u 86.016886 23B2u 86.016886 23B2g 86.093187 23B3g 86.093187 48Ag 86.145341 47B1u 86.238896 49Ag 143.489432 50Ag 143.557059 12B1g 143.562283 48B1u 143.591338 24B3u 143.626143 24B2u 143.626143 12Au 143.664341 24B2g 143.702622 24B3g 143.702622 49B1u 143.842484 50B1u 172.437894 51Ag 172.683836 25B2u 310.030628 25B3u 310.030628 25B3g 310.042535 25B2g 310.042535 52Ag 310.051566 51B1u 310.064900 52B1u 400.223435 53Ag 400.616786 53B1u 816.219334 54Ag 816.924013 54B1u 1459.500716 55Ag 1460.062822 55B1u 2803.188557 56Ag 2803.374121 56B1u 5818.530784 57Ag 5818.609208 57B1u 12198.644618 58Ag 12198.682714 58B1u 26195.261535 59Ag 26195.281812 59B1u 58141.777398 60Ag 58141.792212 60B1u 143413.495086 61Ag 143413.540325 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.41056323858538 => Energetics <= Nuclear Repulsion Energy = 108.7359087147245731 One-Electron Energy = -3393.5762021204745906 Two-Electron Energy = 1087.4818988469696706 DFT Exchange-Correlation Energy = -104.0521686798051775 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4105632385853824 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:38:58 2018 Module time: user time = 47.99 seconds = 0.80 minutes system time = 0.91 seconds = 0.02 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 337.97 seconds = 5.63 minutes system time = 7.00 seconds = 0.12 minutes total time = 89 seconds = 1.48 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:38:58 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.520821223081 54.938045141000 MN 0.000000000000 0.000000000000 1.520821223081 54.938045141000 Nuclear repulsion = 108.735908714724573 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 252 Max Functions = 204 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.022067152385 2 0.000000000000 -0.000000000000 0.022067152385 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:03 2018 Module time: user time = 20.39 seconds = 0.34 minutes system time = 0.22 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 358.36 seconds = 5.97 minutes system time = 7.22 seconds = 0.12 minutes total time = 94 seconds = 1.57 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.8739356087 MN 0.0000000000 0.0000000000 2.8739356087 0.0000000000 0.0000000000 -0.0220671524 0.0000000000 -0.0000000000 0.0220671524 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.747871 3.041642 Current energy : -2301.4105632386 Energy change for the previous step: Projected : 0.0908914795 Actual : -0.0112779483 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.06969 1.00000 1 1 0.74200 1.99802 1 2 0.57656 3.24205 1 3 0.51239 4.07204 1 4 0.50043 4.26260 1 5 0.50000 4.26965 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0911733064 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 3.041642 -0.181805 -0.264589 2.777054 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -2301.41056324 -1.13e-02 2.21e-02 2.21e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.3885267778 MN 0.0000000000 0.0000000000 1.3885267778 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.388526777792 MN 0.000000000000 0.000000000000 1.388526777792 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:03 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.388526777792 54.938045141000 MN 0.000000000000 0.000000000000 1.388526777792 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.07958 C = 0.07958 [cm^-1] Rotational constants: A = ************ B = 2385.64314 C = 2385.64314 [MHz] Nuclear repulsion = 119.095922620475449 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 428 Max Points = 255 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.2448 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9773289012E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.43297535932334 -2.30143e+03 5.12235e-03 @DF-RKS iter 1: -2301.41897764192936 1.39977e-02 6.85148e-04 @DF-RKS iter 2: -2301.40625210774851 1.27255e-02 4.38157e-03 DIIS @DF-RKS iter 3: -2301.41994122272627 -1.36891e-02 5.67803e-04 DIIS @DF-RKS iter 4: -2301.42029978584651 -3.58563e-04 1.27054e-04 DIIS @DF-RKS iter 5: -2301.42031280504307 -1.30192e-05 2.80806e-05 DIIS @DF-RKS iter 6: -2301.42031462174918 -1.81671e-06 4.40030e-06 DIIS @DF-RKS iter 7: -2301.42031467366905 -5.19199e-08 1.00528e-06 DIIS @DF-RKS iter 8: -2301.42031467676179 -3.09274e-09 5.03669e-07 DIIS @DF-RKS iter 9: -2301.42031467734159 -5.79803e-10 1.38105e-07 DIIS @DF-RKS iter 10: -2301.42031467737615 -3.45608e-11 1.25257e-08 DIIS @DF-RKS iter 11: -2301.42031467737615 0.00000e+00 2.62782e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.877209 1B1u -234.877206 2Ag -27.129839 2B1u -27.129837 3B1u -23.134248 3Ag -23.134243 1B3g -23.132808 1B2g -23.132808 1B2u -23.132806 1B3u -23.132806 4Ag -3.033361 4B1u -3.033138 5Ag -1.880708 2B2u -1.880177 2B3u -1.880177 2B3g -1.879946 2B2g -1.879946 5B1u -1.878435 6Ag -0.162050 3B2u -0.133824 3B3u -0.133824 1B1g -0.124192 1Au -0.117229 3B3g -0.109017 3B2g -0.109017 Virtual: 6B1u -0.088889 7Ag -0.082802 8Ag -0.067248 7B1u -0.059482 8B1u -0.053550 4B2u -0.024885 4B3u -0.024885 9Ag -0.008910 4B3g 0.034511 4B2g 0.034511 10Ag 0.041306 9B1u 0.048130 11Ag 0.069165 2B1g 0.069742 12Ag 0.082423 5B2u 0.085638 5B3u 0.085638 10B1u 0.092600 11B1u 0.102682 2Au 0.103698 5B3g 0.112267 5B2g 0.112267 6B2u 0.119108 6B3u 0.119108 6B3g 0.178116 6B2g 0.178116 13Ag 0.189403 12B1u 0.190000 3B1g 0.207892 14Ag 0.217482 15Ag 0.230638 7B2u 0.235454 7B3u 0.235454 13B1u 0.260630 3Au 0.265728 14B1u 0.275670 15B1u 0.282023 16Ag 0.295950 7B3g 0.312249 7B2g 0.312249 16B1u 0.372103 8B2u 0.417766 8B3u 0.417766 17Ag 0.451637 8B3g 0.472628 8B2g 0.472628 9B2u 0.509997 9B3u 0.509997 4B1g 0.515619 18Ag 0.521582 19Ag 0.524344 4Au 0.542689 17B1u 0.547308 18B1u 0.572967 9B3g 0.600188 9B2g 0.600188 19B1u 0.658677 20Ag 0.665450 20B1u 0.768237 10B2u 0.966697 10B3u 0.966697 21Ag 0.987341 10B3g 1.020975 10B2g 1.020975 5B1g 1.075031 22Ag 1.078882 23Ag 1.080391 11B2u 1.086964 11B3u 1.086964 5Au 1.098100 21B1u 1.102901 11B3g 1.137657 11B2g 1.137657 22B1u 1.139065 23B1u 1.199840 24Ag 1.261730 24B1u 2.000437 25Ag 2.105210 12B2u 2.105551 12B3u 2.105551 25B1u 2.115722 12B3g 2.145759 12B2g 2.145759 26Ag 2.152991 27Ag 2.175441 6B1g 2.183673 26B1u 2.192397 13B2u 2.206068 13B3u 2.206068 6Au 2.226328 13B3g 2.272616 13B2g 2.272616 27B1u 2.355201 28Ag 2.362364 29Ag 4.285916 30Ag 4.352309 28B1u 4.380575 7B1g 4.417287 14B2u 4.426268 14B3u 4.426268 14B3g 4.427873 14B2g 4.427873 7Au 4.447049 15B2u 4.467769 15B3u 4.467769 29B1u 4.514010 15B3g 4.557536 15B2g 4.557536 31Ag 4.564953 30B1u 4.675171 31B1u 4.695472 32Ag 4.820939 33Ag 9.067276 34Ag 9.108826 8B1g 9.132732 32B1u 9.136068 16B2u 9.140653 16B3u 9.140653 8Au 9.160246 16B3g 9.172726 16B2g 9.172726 33B1u 9.259003 17B2u 9.341899 17B3u 9.341899 35Ag 9.395160 17B3g 9.436215 17B2g 9.436215 34B1u 9.686014 35B1u 10.493192 36Ag 10.522723 18B2u 18.278942 18B3u 18.278942 37Ag 18.333082 18B3g 18.352539 18B2g 18.352539 38Ag 18.375522 39Ag 18.383221 36B1u 18.409406 37B1u 18.480903 9B1g 18.491199 19B2u 18.497857 19B3u 18.497857 9Au 18.525443 19B3g 18.569817 19B2g 18.569817 38B1u 18.715344 40Ag 21.707981 39B1u 21.720347 10B1g 36.149134 20B2u 36.174386 20B3u 36.174386 41Ag 36.182669 42Ag 36.208333 10Au 36.210903 40B1u 36.244564 20B3g 36.259157 20B2g 36.259157 41B1u 36.452112 21B2u 37.391217 21B3u 37.391217 43Ag 37.455999 21B3g 37.490494 21B2g 37.490494 42B1u 37.741431 44Ag 43.327562 43B1u 43.356400 45Ag 67.693454 46Ag 67.776436 11B1g 67.777821 44B1u 67.804025 22B2u 67.804185 22B3u 67.804185 11Au 67.888169 22B3g 67.959042 22B2g 67.959042 45B1u 68.140292 47Ag 82.606959 46B1u 82.622182 23B2u 86.018019 23B3u 86.018019 48Ag 86.081913 23B3g 86.111497 23B2g 86.111497 47B1u 86.343603 49Ag 143.486302 12B1g 143.559327 50Ag 143.575430 24B2u 143.589494 24B3u 143.589494 48B1u 143.605907 12Au 143.679109 24B3g 143.755582 24B2g 143.755582 49B1u 143.968967 50B1u 172.585451 51Ag 172.591317 25B2u 310.032608 25B3u 310.032608 52Ag 310.044589 25B3g 310.046757 25B2g 310.046757 51B1u 310.081162 52B1u 400.456049 53Ag 400.472118 53B1u 816.639272 54Ag 816.658191 54B1u 1459.843151 55Ag 1459.844353 56Ag 2803.302278 55B1u 2803.304647 56B1u 5818.579694 57Ag 5818.582170 57B1u 12198.667516 58Ag 12198.674316 58B1u 26195.273387 59Ag 26195.283779 59B1u 58141.786327 60Ag 58141.801344 60B1u 143413.523875 61Ag 143413.545702 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42031467737615 => Energetics <= Nuclear Repulsion Energy = 119.0959226204754486 One-Electron Energy = -3414.3856477137678667 Two-Electron Energy = 1097.9333956537655013 DFT Exchange-Correlation Energy = -104.0639852378491383 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4203146773761546 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:16 2018 Module time: user time = 48.84 seconds = 0.81 minutes system time = 0.92 seconds = 0.02 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 407.26 seconds = 6.79 minutes system time = 8.14 seconds = 0.14 minutes total time = 107 seconds = 1.78 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:16 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.388526777792 54.938045141000 MN 0.000000000000 0.000000000000 1.388526777792 54.938045141000 Nuclear repulsion = 119.095922620475449 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 428 Max Points = 255 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.015749545742 2 0.000000000000 0.000000000000 0.015749545742 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:21 2018 Module time: user time = 20.69 seconds = 0.34 minutes system time = 0.22 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 427.95 seconds = 7.13 minutes system time = 8.36 seconds = 0.14 minutes total time = 112 seconds = 1.87 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.6239353382 MN 0.0000000000 0.0000000000 2.6239353382 0.0000000000 -0.0000000000 -0.0157495457 0.0000000000 0.0000000000 0.0157495457 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.247871 2.777054 Current energy : -2301.4203146774 Energy change for the previous step: Projected : 0.0911733064 Actual : -0.0097514388 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 5. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 2.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.99535 1.00000 1 1 0.70478 1.99999 1 2 0.56053 3.16607 1 3 0.50833 3.85170 1 4 0.50020 3.97818 1 5 0.50000 3.98136 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0937002189 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.777054 -0.129756 -0.264589 2.512465 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 6 -2301.42031468 -9.75e-03 1.57e-02 1.57e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.2562324441 MN 0.0000000000 0.0000000000 1.2562324441 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.256232444125 MN 0.000000000000 0.000000000000 1.256232444125 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:21 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.256232444125 54.938045141000 MN 0.000000000000 0.000000000000 1.256232444125 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09722 C = 0.09722 [cm^-1] Rotational constants: A = ************ B = 2914.56662 C = 2914.56662 [MHz] Nuclear repulsion = 131.637961157334900 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.7050 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.6606852746E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.43849218063360 -2.30144e+03 6.59537e-03 @DF-RKS iter 1: -2301.42297964593581 1.55125e-02 9.04828e-04 @DF-RKS iter 2: -2301.40992497908155 1.30547e-02 4.26715e-03 DIIS @DF-RKS iter 3: -2301.42364483355232 -1.37199e-02 6.38331e-04 DIIS @DF-RKS iter 4: -2301.42409704933743 -4.52216e-04 1.33204e-04 DIIS @DF-RKS iter 5: -2301.42411257602316 -1.55267e-05 2.91814e-05 DIIS @DF-RKS iter 6: -2301.42411469926583 -2.12324e-06 7.94835e-06 DIIS @DF-RKS iter 7: -2301.42411486475839 -1.65493e-07 2.36288e-06 DIIS @DF-RKS iter 8: -2301.42411487818254 -1.34241e-08 1.19398e-06 DIIS @DF-RKS iter 9: -2301.42411488017797 -1.99543e-09 1.86384e-07 DIIS @DF-RKS iter 10: -2301.42411488024209 -6.41194e-11 1.65219e-08 DIIS @DF-RKS iter 11: -2301.42411488024345 -1.36424e-12 3.25729e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.874938 1B1u -234.874937 2B1u -27.128456 2Ag -27.128454 3B1u -23.133094 3Ag -23.133089 1B3g -23.131246 1B2g -23.131246 1B2u -23.131243 1B3u -23.131243 4Ag -3.032789 4B1u -3.031982 5Ag -1.882781 2B3u -1.878991 2B2u -1.878991 2B2g -1.878289 2B3g -1.878289 5B1u -1.876367 6Ag -0.167325 3B2u -0.140694 3B3u -0.140694 1B1g -0.124579 1Au -0.113284 3B3g -0.102420 3B2g -0.102420 Virtual: 7Ag -0.090830 6B1u -0.083083 8Ag -0.068274 7B1u -0.056027 8B1u -0.047032 4B3u -0.025986 4B2u -0.025986 9Ag -0.002425 4B3g 0.040219 4B2g 0.040219 10Ag 0.042657 9B1u 0.048683 11Ag 0.069287 2B1g 0.069907 12Ag 0.085430 5B3u 0.086008 5B2u 0.086008 10B1u 0.095923 11B1u 0.104533 2Au 0.105494 5B2g 0.117693 5B3g 0.117693 6B3u 0.119231 6B2u 0.119231 6B2g 0.181970 6B3g 0.181970 13Ag 0.193056 12B1u 0.205952 3B1g 0.207964 14Ag 0.218181 15Ag 0.232489 7B3u 0.244462 7B2u 0.244462 13B1u 0.264406 3Au 0.270312 14B1u 0.275923 15B1u 0.279484 16Ag 0.301102 7B3g 0.321371 7B2g 0.321371 16B1u 0.409323 8B3u 0.415875 8B2u 0.415875 17Ag 0.454261 8B3g 0.477675 8B2g 0.477675 4B1g 0.514061 18Ag 0.516999 9B3u 0.518143 9B2u 0.518143 19Ag 0.528128 4Au 0.545864 17B1u 0.550160 18B1u 0.571904 9B3g 0.612562 9B2g 0.612562 20Ag 0.676901 19B1u 0.678623 20B1u 0.807296 21Ag 0.971902 10B2u 0.973257 10B3u 0.973257 10B3g 1.023338 10B2g 1.023338 11B3u 1.045905 11B2u 1.045905 5B1g 1.066015 22Ag 1.070151 23Ag 1.086605 5Au 1.104233 21B1u 1.110794 22B1u 1.128261 11B3g 1.161528 11B2g 1.161528 23B1u 1.235837 24Ag 1.288262 24B1u 2.017858 25Ag 2.085607 12B2u 2.108071 12B3u 2.108071 12B3g 2.155210 12B2g 2.155210 26Ag 2.159837 27Ag 2.183078 6B1g 2.185756 25B1u 2.194806 26B1u 2.210920 13B3u 2.222585 13B2u 2.222585 6Au 2.229070 13B3g 2.253553 13B2g 2.253553 27B1u 2.316089 28Ag 2.352073 29Ag 4.269204 30Ag 4.352301 28B1u 4.387964 14B2u 4.395037 14B3u 4.395037 7B1g 4.415685 29B1u 4.424720 14B3g 4.447563 14B2g 4.447563 15B2u 4.451300 15B3u 4.451300 7Au 4.453229 31Ag 4.502152 15B3g 4.601533 15B2g 4.601533 30B1u 4.750832 32Ag 4.760834 31B1u 4.977689 33Ag 9.107599 8B1g 9.131526 16B2u 9.133588 16B3u 9.133588 32B1u 9.143741 33B1u 9.146829 8Au 9.167997 16B3g 9.183486 16B2g 9.183486 34Ag 9.220876 17B3u 9.335513 17B2u 9.335513 35Ag 9.450727 17B3g 9.473706 17B2g 9.473706 34B1u 9.691641 36Ag 10.473881 35B1u 10.633555 18B3u 18.274637 18B2u 18.274637 18B3g 18.368948 18B2g 18.368948 37Ag 18.372911 38Ag 18.375776 36B1u 18.415934 37B1u 18.427035 9B1g 18.489958 19B3u 18.500613 19B2u 18.500613 9Au 18.533561 19B3g 18.587807 19B2g 18.587807 38B1u 18.594848 39Ag 18.611270 40Ag 21.669025 39B1u 21.862717 10B1g 36.144061 41Ag 36.181298 20B2u 36.188431 20B3u 36.188431 10Au 36.220775 40B1u 36.258016 20B3g 36.267552 20B2g 36.267552 41B1u 36.285400 42Ag 36.406479 21B2u 37.389607 21B3u 37.389607 21B3g 37.519376 21B2g 37.519376 43Ag 37.568989 42B1u 37.705523 44Ag 43.272756 43B1u 43.554790 45Ag 67.687772 11B1g 67.772478 44B1u 67.823419 22B2u 67.831335 22B3u 67.831335 45B1u 67.890442 11Au 67.907990 22B3g 67.966515 22B2g 67.966515 46Ag 68.072301 47Ag 82.508704 46B1u 82.929172 23B2u 86.015901 23B3u 86.015901 23B3g 86.138494 23B2g 86.138494 48Ag 86.164717 47B1u 86.336121 49Ag 143.479266 12B1g 143.552387 24B2u 143.616318 24B3u 143.616318 48B1u 143.625974 12Au 143.699390 49B1u 143.708533 24B3g 143.764831 24B2g 143.764831 50Ag 143.885432 51Ag 172.440996 50B1u 173.025740 25B3u 310.033529 25B2u 310.033529 25B2g 310.052471 25B3g 310.052471 52Ag 310.052694 51B1u 310.088218 53Ag 400.213640 52B1u 401.191089 54Ag 816.191495 53B1u 817.951934 55Ag 1459.486029 54B1u 1460.856755 56Ag 2803.197713 55B1u 2803.610101 57Ag 5818.548105 56B1u 5818.689573 58Ag 12198.666780 57B1u 12198.707407 58B1u 26195.287966 59Ag 26195.288595 59B1u 58141.807217 60Ag 58141.808852 61Ag 143413.528436 60B1u 143413.632851 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42411488024345 => Energetics <= Nuclear Repulsion Energy = 131.6379611573348996 One-Electron Energy = -3439.5092050426414971 Two-Electron Energy = 1110.5306192794853359 DFT Exchange-Correlation Energy = -104.0834902744222745 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4241148802434509 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:34 2018 Module time: user time = 49.11 seconds = 0.82 minutes system time = 1.14 seconds = 0.02 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 477.12 seconds = 7.95 minutes system time = 9.50 seconds = 0.16 minutes total time = 125 seconds = 2.08 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:34 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.256232444125 54.938045141000 MN 0.000000000000 0.000000000000 1.256232444125 54.938045141000 Nuclear repulsion = 131.637961157334900 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 0.003887118274 2 0.000000000000 0.000000000000 -0.003887118274 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:40 2018 Module time: user time = 20.69 seconds = 0.34 minutes system time = 0.30 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 497.81 seconds = 8.30 minutes system time = 9.80 seconds = 0.16 minutes total time = 131 seconds = 2.18 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.3739352786 MN 0.0000000000 0.0000000000 2.3739352786 0.0000000000 -0.0000000000 0.0038871183 0.0000000000 0.0000000000 -0.0038871183 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.747871 2.512465 Current energy : -2301.4241148802 Energy change for the previous step: Projected : 0.0937002189 Actual : -0.0038002029 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 6. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 5. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 2.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 2.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.45975 Projected energy change by RFO approximation: 0.0857676777 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.512465 0.032025 0.243287 2.755752 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 7 -2301.42411488 -3.80e-03 3.89e-03 3.89e-03 o 4.60e-01 4.60e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.3778759801 MN 0.0000000000 0.0000000000 1.3778759801 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.377875980085 MN 0.000000000000 0.000000000000 1.377875980085 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:40 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.377875980085 54.938045141000 MN 0.000000000000 0.000000000000 1.377875980085 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.08081 C = 0.08081 [cm^-1] Rotational constants: A = ************ B = 2422.66709 C = 2422.66709 [MHz] Nuclear repulsion = 120.016518231298420 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 255 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 11.1668 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9768140834E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.42263957631667 -2.30142e+03 6.43099e-03 @DF-RKS iter 1: -2301.42025236880045 2.38721e-03 6.27352e-04 @DF-RKS iter 2: -2301.41452324237116 5.72913e-03 2.81957e-03 DIIS @DF-RKS iter 3: -2301.42063168217237 -6.10844e-03 4.74028e-04 DIIS @DF-RKS iter 4: -2301.42090641720552 -2.74735e-04 1.40416e-04 DIIS @DF-RKS iter 5: -2301.42092304810922 -1.66309e-05 3.22061e-05 DIIS @DF-RKS iter 6: -2301.42092486758884 -1.81948e-06 5.01970e-06 DIIS @DF-RKS iter 7: -2301.42092496419082 -9.66020e-08 1.63365e-06 DIIS @DF-RKS iter 8: -2301.42092497168596 -7.49515e-09 7.05663e-07 DIIS @DF-RKS iter 9: -2301.42092497235308 -6.67114e-10 2.62945e-07 DIIS @DF-RKS iter 10: -2301.42092497245676 -1.03682e-10 1.87556e-08 DIIS @DF-RKS iter 11: -2301.42092497245267 4.09273e-12 1.67714e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.877019 1B1u -234.877016 2Ag -27.129713 2B1u -27.129710 3B1u -23.134138 3Ag -23.134133 1B3g -23.132669 1B2g -23.132669 1B2u -23.132667 1B3u -23.132667 4Ag -3.033261 4B1u -3.033014 5Ag -1.880736 2B3u -1.880041 2B2u -1.880041 2B2g -1.879789 2B3g -1.879789 5B1u -1.878264 6Ag -0.162454 3B3u -0.134190 3B2u -0.134190 1B1g -0.124151 1Au -0.116918 3B3g -0.108531 3B2g -0.108531 Virtual: 6B1u -0.088422 7Ag -0.083269 8Ag -0.067251 7B1u -0.059202 8B1u -0.053081 4B3u -0.024963 4B2u -0.024963 9Ag -0.008442 4B3g 0.034973 4B2g 0.034973 10Ag 0.041402 9B1u 0.048148 11Ag 0.069166 2B1g 0.069751 12Ag 0.082604 5B3u 0.085681 5B2u 0.085681 10B1u 0.092854 11B1u 0.102826 2Au 0.103844 5B2g 0.112675 5B3g 0.112675 6B3u 0.119118 6B2u 0.119118 6B3g 0.178406 6B2g 0.178406 13Ag 0.189668 12B1u 0.191283 3B1g 0.207857 14Ag 0.217488 15Ag 0.230749 7B3u 0.236135 7B2u 0.236135 13B1u 0.261053 3Au 0.266120 14B1u 0.276000 15B1u 0.281331 16Ag 0.296329 7B3g 0.312973 7B2g 0.312973 16B1u 0.374788 8B3u 0.417516 8B2u 0.417516 17Ag 0.451573 8B3g 0.472985 8B2g 0.472985 9B3u 0.510553 9B2u 0.510553 4B1g 0.515598 18Ag 0.521374 19Ag 0.524731 4Au 0.542938 17B1u 0.547548 18B1u 0.573067 9B3g 0.601131 9B2g 0.601131 19B1u 0.660676 20Ag 0.666538 20B1u 0.770260 10B3u 0.967387 10B2u 0.967387 21Ag 0.985629 10B3g 1.021207 10B2g 1.021207 5B1g 1.074550 22Ag 1.078377 23Ag 1.080467 11B3u 1.083933 11B2u 1.083933 5Au 1.098520 21B1u 1.103427 22B1u 1.138085 11B3g 1.139444 11B2g 1.139444 23B1u 1.202916 24Ag 1.263944 24B1u 2.001274 25Ag 2.104366 12B3u 2.105624 12B2u 2.105624 25B1u 2.120454 12B3g 2.146138 12B2g 2.146138 26Ag 2.153412 27Ag 2.176041 6B1g 2.183732 26B1u 2.192703 13B3u 2.208107 13B2u 2.208107 6Au 2.226642 13B3g 2.270878 13B2g 2.270878 27B1u 2.351112 28Ag 2.366041 29Ag 4.276956 30Ag 4.352514 28B1u 4.381049 7B1g 4.417325 14B2u 4.424809 14B3u 4.424809 14B3g 4.429777 14B2g 4.429777 7Au 4.447361 15B2u 4.466368 15B3u 4.466368 29B1u 4.509173 31Ag 4.557918 15B3g 4.559508 15B2g 4.559508 30B1u 4.685999 31B1u 4.715166 32Ag 4.815448 33Ag 9.071040 34Ag 9.108877 8B1g 9.132729 32B1u 9.136663 16B3u 9.138640 16B2u 9.138640 8Au 9.160763 16B3g 9.174761 16B2g 9.174761 33B1u 9.255834 17B2u 9.341422 17B3u 9.341422 35Ag 9.389622 17B3g 9.439003 17B2g 9.439003 34B1u 9.700431 35B1u 10.503973 36Ag 10.517587 18B2u 18.278520 18B3u 18.278520 37Ag 18.334366 18B3g 18.353729 18B2g 18.353729 38Ag 18.375415 39Ag 18.388477 36B1u 18.409915 37B1u 18.479568 9B1g 18.491186 19B3u 18.496324 19B2u 18.496324 9Au 18.526046 19B3g 18.572954 19B2g 18.572954 38B1u 18.722074 40Ag 21.701557 39B1u 21.732410 10B1g 36.148840 20B2u 36.172993 20B3u 36.172993 41Ag 36.182598 10Au 36.211656 42Ag 36.221427 40B1u 36.245539 20B3g 36.261883 20B2g 36.261883 41B1u 36.445860 21B2u 37.390964 21B3u 37.390964 43Ag 37.455305 21B3g 37.492800 21B2g 37.492800 42B1u 37.749105 44Ag 43.317152 43B1u 43.374043 45Ag 67.693048 11B1g 67.777460 46Ag 67.798854 22B2u 67.802506 22B3u 67.802506 44B1u 67.805443 11Au 67.889634 22B3g 67.962799 22B2g 67.962799 45B1u 68.128162 47Ag 82.587439 46B1u 82.651020 23B2u 86.017765 23B3u 86.017765 48Ag 86.079921 23B3g 86.113503 23B2g 86.113503 47B1u 86.352033 49Ag 143.485809 12B1g 143.558850 24B2u 143.587616 24B3u 143.587616 50Ag 143.598530 48B1u 143.607371 12Au 143.680594 24B3g 143.759587 24B2g 143.759587 49B1u 143.956856 51Ag 172.561664 50B1u 172.627342 25B3u 310.032704 25B2u 310.032704 52Ag 310.044036 25B2g 310.047176 25B3g 310.047176 51B1u 310.082873 53Ag 400.423422 52B1u 400.523947 54Ag 816.570259 53B1u 816.760652 55Ag 1459.775030 54B1u 1459.938228 56Ag 2803.280815 55B1u 2803.334167 57Ag 5818.574465 56B1u 5818.590640 57B1u 12198.671597 58Ag 12198.671879 58B1u 26195.274727 59Ag 26195.283764 59B1u 58141.787512 60Ag 58141.802045 60B1u 143413.531447 61Ag 143413.541940 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42092497245267 => Energetics <= Nuclear Repulsion Energy = 120.0165182312984200 One-Electron Energy = -3416.2325360036411439 Two-Electron Energy = 1098.8602887789568285 DFT Exchange-Correlation Energy = -104.0651959790664591 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4209249724526671 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:53 2018 Module time: user time = 49.26 seconds = 0.82 minutes system time = 0.99 seconds = 0.02 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 547.12 seconds = 9.12 minutes system time = 10.80 seconds = 0.18 minutes total time = 144 seconds = 2.40 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:53 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.377875980085 54.938045141000 MN 0.000000000000 0.000000000000 1.377875980085 54.938045141000 Nuclear repulsion = 120.016518231298420 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 255 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 0.000000000000 -0.014833120304 2 0.000000000000 -0.000000000000 0.014833120304 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:39:58 2018 Module time: user time = 20.83 seconds = 0.35 minutes system time = 0.29 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 567.95 seconds = 9.47 minutes system time = 11.09 seconds = 0.18 minutes total time = 149 seconds = 2.48 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.6038082474 MN 0.0000000000 0.0000000000 2.6038082474 -0.0000000000 0.0000000000 -0.0148331203 0.0000000000 -0.0000000000 0.0148331203 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.207616 2.755752 Current energy : -2301.4209249725 Energy change for the previous step: Projected : 0.0857676777 Actual : 0.0031899078 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 7 6 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.49312 Projected energy change by RFO approximation: 0.0919163899 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.755752 -0.122206 -0.260946 2.494806 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 8 -2301.42092497 3.19e-03 1.48e-02 1.48e-02 o 4.93e-01 4.93e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.2474032116 MN 0.0000000000 0.0000000000 1.2474032116 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.247403211626 MN 0.000000000000 0.000000000000 1.247403211626 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:39:58 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.247403211626 54.938045141000 MN 0.000000000000 0.000000000000 1.247403211626 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09860 C = 0.09860 [cm^-1] Rotational constants: A = ************ B = 2955.97177 C = 2955.97177 [MHz] Nuclear repulsion = 132.569706525599969 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 430 Max Points = 256 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.6855 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.5143485079E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.43815806846351 -2.30144e+03 6.66075e-03 @DF-RKS iter 1: -2301.42290025613102 1.52578e-02 5.66146e-04 @DF-RKS iter 2: -2301.41083649590246 1.20638e-02 2.72425e-03 DIIS @DF-RKS iter 3: -2301.42348719272513 -1.26507e-02 4.18586e-04 DIIS @DF-RKS iter 4: -2301.42392809082867 -4.40898e-04 9.03390e-05 DIIS @DF-RKS iter 5: -2301.42394360031176 -1.55095e-05 1.96310e-05 DIIS @DF-RKS iter 6: -2301.42394566407256 -2.06376e-06 8.20265e-06 DIIS @DF-RKS iter 7: -2301.42394583549094 -1.71418e-07 2.46014e-06 DIIS @DF-RKS iter 8: -2301.42394584939393 -1.39030e-08 1.04685e-06 DIIS @DF-RKS iter 9: -2301.42394585140664 -2.01271e-09 1.96831e-07 DIIS @DF-RKS iter 10: -2301.42394585148622 -7.95808e-11 1.52820e-08 DIIS @DF-RKS iter 11: -2301.42394585147849 7.73070e-12 3.03968e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.874801 1B1u -234.874800 2B1u -27.128385 2Ag -27.128383 3B1u -23.133040 3Ag -23.133036 1B3g -23.131161 1B2g -23.131161 1B2u -23.131158 1B3u -23.131158 4Ag -3.032825 4B1u -3.031946 5Ag -1.883104 2B2u -1.878970 2B3u -1.878970 2B3g -1.878213 2B2g -1.878213 5B1u -1.876233 6Ag -0.167697 3B2u -0.141377 3B3u -0.141377 1B1g -0.124699 1Au -0.113023 3B3g -0.101933 3B2g -0.101933 Virtual: 7Ag -0.091580 6B1u -0.082701 8Ag -0.068446 7B1u -0.055808 8B1u -0.046545 4B2u -0.026086 4B3u -0.026086 9Ag -0.001961 4B2g 0.040584 4B3g 0.040584 10Ag 0.042740 9B1u 0.048635 11Ag 0.069291 2B1g 0.069911 12Ag 0.085544 5B2u 0.085994 5B3u 0.085994 10B1u 0.096103 11B1u 0.104655 2Au 0.105608 5B2g 0.118028 5B3g 0.118028 6B2u 0.119226 6B3u 0.119226 6B3g 0.182224 6B2g 0.182224 13Ag 0.193288 12B1u 0.206973 3B1g 0.207998 14Ag 0.218260 15Ag 0.232630 7B3u 0.245074 7B2u 0.245074 13B1u 0.264359 3Au 0.270588 14B1u 0.275984 15B1u 0.279706 16Ag 0.301361 7B3g 0.321946 7B2g 0.321946 16B1u 0.411996 8B2u 0.415839 8B3u 0.415839 17Ag 0.454709 8B3g 0.478061 8B2g 0.478061 4B1g 0.513834 18Ag 0.516518 9B2u 0.518727 9B3u 0.518727 19Ag 0.528275 4Au 0.546091 17B1u 0.550343 18B1u 0.571710 9B3g 0.613414 9B2g 0.613414 20Ag 0.677343 19B1u 0.679595 20B1u 0.810939 21Ag 0.971621 10B2u 0.973286 10B3u 0.973286 10B3g 1.023499 10B2g 1.023499 11B3u 1.043385 11B2u 1.043385 5B1g 1.065186 22Ag 1.069397 23Ag 1.087167 5Au 1.104702 21B1u 1.111411 22B1u 1.127794 11B3g 1.163149 11B2g 1.163149 23B1u 1.237944 24Ag 1.289457 24B1u 2.020198 25Ag 2.083206 12B2u 2.108343 12B3u 2.108343 12B3g 2.156310 12B2g 2.156310 26Ag 2.160360 27Ag 2.183645 6B1g 2.185963 25B1u 2.194875 26B1u 2.219205 13B3u 2.222605 13B2u 2.222605 6Au 2.229178 13B3g 2.252755 13B2g 2.252755 27B1u 2.314444 28Ag 2.347517 29Ag 4.280563 30Ag 4.352099 28B1u 4.388559 14B3u 4.392736 14B2u 4.392736 7B1g 4.415390 29B1u 4.417289 14B3g 4.448064 14B2g 4.448064 15B2u 4.450724 15B3u 4.450724 7Au 4.453807 31Ag 4.499664 15B3g 4.605260 15B2g 4.605260 30B1u 4.754981 32Ag 4.758028 31B1u 4.986627 33Ag 9.107437 8B1g 9.131380 32B1u 9.133749 16B2u 9.135397 16B3u 9.135397 33B1u 9.144204 8Au 9.168522 16B3g 9.182503 16B2g 9.182503 34Ag 9.227475 17B2u 9.335325 17B3u 9.335325 35Ag 9.471446 17B3g 9.475510 17B2g 9.475510 34B1u 9.678642 36Ag 10.474380 35B1u 10.638655 18B2u 18.274757 18B3u 18.274757 18B3g 18.370165 18B2g 18.370165 37Ag 18.372714 38Ag 18.377288 36B1u 18.416334 37B1u 18.417330 9B1g 18.489817 19B3u 18.502790 19B2u 18.502790 9Au 18.534048 38B1u 18.581982 19B3g 18.586387 19B2g 18.586387 39Ag 18.633322 40Ag 21.673277 39B1u 21.866944 10B1g 36.143692 41Ag 36.181268 20B3u 36.191888 20B2u 36.191888 10Au 36.221392 40B1u 36.258956 20B2g 36.265896 20B3g 36.265896 41B1u 36.276293 42Ag 36.413294 21B2u 37.389874 21B3u 37.389874 21B3g 37.520983 21B2g 37.520983 43Ag 37.583211 42B1u 37.696137 44Ag 43.280923 43B1u 43.558615 45Ag 67.687473 11B1g 67.772166 44B1u 67.824758 22B2u 67.836376 22B3u 67.836376 45B1u 67.882378 11Au 67.909325 22B3g 67.963952 22B2g 67.963952 46Ag 68.080164 47Ag 82.524190 46B1u 82.931033 23B2u 86.016096 23B3u 86.016096 23B3g 86.140191 23B2g 86.140191 48Ag 86.176597 47B1u 86.327047 49Ag 143.478851 12B1g 143.551958 24B2u 143.621527 24B3u 143.621527 48B1u 143.627354 49B1u 143.699517 12Au 143.700767 24B3g 143.762243 24B2g 143.762243 50Ag 143.894172 51Ag 172.464564 50B1u 173.026144 25B3u 310.033607 25B2u 310.033607 25B3g 310.052846 25B2g 310.052846 52Ag 310.054445 51B1u 310.087171 53Ag 400.250684 52B1u 401.194219 54Ag 816.257738 53B1u 817.957328 55Ag 1459.538742 54B1u 1460.859595 56Ag 2803.214552 55B1u 2803.610390 57Ag 5818.554491 56B1u 5818.689650 58Ag 12198.669223 57B1u 12198.707652 58B1u 26195.288650 59Ag 26195.289416 59B1u 58141.808893 60Ag 58141.809346 61Ag 143413.532093 60B1u 143413.636723 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42394585147849 => Energetics <= Nuclear Repulsion Energy = 132.5697065255999689 One-Electron Energy = -3441.3719554654389867 Two-Electron Energy = 1111.4635082301499551 DFT Exchange-Correlation Energy = -104.0852051417897428 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4239458514784928 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:11 2018 Module time: user time = 48.50 seconds = 0.81 minutes system time = 1.10 seconds = 0.02 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 616.50 seconds = 10.28 minutes system time = 12.19 seconds = 0.20 minutes total time = 162 seconds = 2.70 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:40:11 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.247403211626 54.938045141000 MN 0.000000000000 0.000000000000 1.247403211626 54.938045141000 Nuclear repulsion = 132.569706525599969 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 430 Max Points = 256 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 0.006093657847 2 0.000000000000 -0.000000000000 -0.006093657847 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:17 2018 Module time: user time = 20.65 seconds = 0.34 minutes system time = 0.28 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 637.15 seconds = 10.62 minutes system time = 12.47 seconds = 0.21 minutes total time = 168 seconds = 2.80 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.3572504473 MN 0.0000000000 0.0000000000 2.3572504473 0.0000000000 -0.0000000000 0.0060936578 0.0000000000 -0.0000000000 -0.0060936578 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.714501 2.494806 Current energy : -2301.4239458515 Energy change for the previous step: Projected : 0.0919163899 Actual : -0.0030208790 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 8 7 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.09139 Projected energy change by RFO approximation: 0.0035887892 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.494806 0.050204 0.048359 2.543165 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 9 -2301.42394585 -3.02e-03 6.09e-03 6.09e-03 o 9.14e-02 9.14e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.2715827030 MN 0.0000000000 0.0000000000 1.2715827030 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.271582703041 MN 0.000000000000 0.000000000000 1.271582703041 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:40:17 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.271582703041 54.938045141000 MN 0.000000000000 0.000000000000 1.271582703041 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09489 C = 0.09489 [cm^-1] Rotational constants: A = ************ B = 2844.62338 C = 2844.62338 [MHz] Nuclear repulsion = 130.048857450593033 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 256 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.7343 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9078002330E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.42361660471170 -2.30142e+03 1.46462e-03 @DF-RKS iter 1: -2301.42421889380330 -6.02289e-04 6.40805e-05 @DF-RKS iter 2: -2301.42406703433926 1.51859e-04 4.45497e-04 DIIS @DF-RKS iter 3: -2301.42422533860372 -1.58304e-04 6.23214e-05 DIIS @DF-RKS iter 4: -2301.42423701034477 -1.16717e-05 2.54578e-05 DIIS @DF-RKS iter 5: -2301.42423760038218 -5.90037e-07 6.13609e-06 DIIS @DF-RKS iter 6: -2301.42423767128457 -7.09024e-08 1.56656e-06 DIIS @DF-RKS iter 7: -2301.42423767804485 -6.76027e-09 4.66104e-07 DIIS @DF-RKS iter 8: -2301.42423767852097 -4.76120e-10 2.29914e-07 DIIS @DF-RKS iter 9: -2301.42423767857235 -5.13865e-11 5.05879e-08 DIIS @DF-RKS iter 10: -2301.42423767858099 -8.64020e-12 4.02297e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.875185 1B1u -234.875184 2B1u -27.128589 2Ag -27.128587 3B1u -23.133198 3Ag -23.133192 1B3g -23.131403 1B2g -23.131403 1B2u -23.131400 1B3u -23.131400 4Ag -3.032757 4B1u -3.032061 5Ag -1.882294 2B2u -1.879051 2B3u -1.879051 2B3g -1.878435 2B2g -1.878435 5B1u -1.876604 6Ag -0.166683 3B3u -0.139587 3B2u -0.139587 1B1g -0.124406 1Au -0.113743 3B3g -0.103251 3B2g -0.103251 Virtual: 7Ag -0.089605 6B1u -0.083753 8Ag -0.068016 7B1u -0.056416 8B1u -0.047869 4B3u -0.025826 4B2u -0.025826 9Ag -0.003255 4B2g 0.039575 4B3g 0.039575 10Ag 0.042506 9B1u 0.048508 11Ag 0.069276 2B1g 0.069895 12Ag 0.084914 5B3u 0.086011 5B2u 0.086011 10B1u 0.095458 11B1u 0.104320 2Au 0.105292 5B3g 0.117082 5B2g 0.117082 6B3u 0.119231 6B2u 0.119231 6B3g 0.181518 6B2g 0.181518 13Ag 0.192565 12B1u 0.203762 3B1g 0.207908 14Ag 0.218047 15Ag 0.232243 7B3u 0.243390 7B2u 0.243390 13B1u 0.264333 3Au 0.269821 14B1u 0.276020 15B1u 0.279084 16Ag 0.300371 7B3g 0.320346 7B2g 0.320346 16B1u 0.404534 8B3u 0.415960 8B2u 0.415960 17Ag 0.453541 8B3g 0.477020 8B2g 0.477020 4B1g 0.514413 9B3u 0.517124 9B2u 0.517124 18Ag 0.517779 19Ag 0.527811 4Au 0.545477 17B1u 0.549841 18B1u 0.572225 9B3g 0.611080 9B2g 0.611080 20Ag 0.675935 19B1u 0.676803 20B1u 0.801195 21Ag 0.972623 10B3u 0.972988 10B2u 0.972988 10B3g 1.023071 10B2g 1.023071 11B3u 1.050521 11B2u 1.050521 5B1g 1.067392 22Ag 1.071416 23Ag 1.085626 5Au 1.103429 21B1u 1.109742 22B1u 1.129182 11B3g 1.158694 11B2g 1.158694 23B1u 1.232048 24Ag 1.285932 24B1u 2.014207 25Ag 2.089323 12B3u 2.107625 12B2u 2.107625 12B3g 2.153458 12B2g 2.153458 26Ag 2.158931 27Ag 2.182104 6B1g 2.185403 25B1u 2.194668 26B1u 2.196846 13B3u 2.222122 13B2u 2.222122 6Au 2.228865 13B3g 2.255142 13B2g 2.255142 27B1u 2.319268 28Ag 2.359138 29Ag 4.254062 30Ag 4.352601 28B1u 4.386953 14B3u 4.399333 14B2u 4.399333 7B1g 4.416140 29B1u 4.437092 14B3g 4.446364 14B2g 4.446364 7Au 4.452260 15B3u 4.452471 15B2u 4.452471 31Ag 4.506814 15B3g 4.594983 15B2g 4.594983 30B1u 4.743322 32Ag 4.766053 31B1u 4.956924 33Ag 9.107885 16B3u 9.131254 16B2u 9.131254 8B1g 9.131769 32B1u 9.142902 8Au 9.167051 33B1u 9.168156 16B3g 9.184585 16B2g 9.184585 34Ag 9.205046 17B3u 9.335983 17B2u 9.335983 35Ag 9.420737 17B3g 9.470104 17B2g 9.470104 34B1u 9.711472 36Ag 10.474862 35B1u 10.622552 18B3u 18.274624 18B2u 18.274624 18B3g 18.366875 18B2g 18.366875 37Ag 18.372848 38Ag 18.373269 36B1u 18.415211 37B1u 18.441402 9B1g 18.490198 19B2u 18.497400 19B3u 18.497400 9Au 18.532669 39Ag 18.571450 19B3g 18.589389 19B2g 18.589389 38B1u 18.620700 40Ag 21.664406 39B1u 21.852983 10B1g 36.144719 41Ag 36.181396 20B2u 36.183008 20B3u 36.183008 10Au 36.219670 40B1u 36.256376 20B3g 36.269883 20B2g 36.269883 41B1u 36.305109 42Ag 36.390581 21B3u 37.389298 21B2u 37.389298 21B3g 37.516414 21B2g 37.516414 43Ag 37.544358 42B1u 37.721538 44Ag 43.263068 43B1u 43.543933 45Ag 67.688348 11B1g 67.773053 44B1u 67.821081 22B2u 67.823075 22B3u 67.823075 11Au 67.905634 45B1u 67.911945 22B3g 67.970287 22B2g 67.970287 46Ag 68.051664 47Ag 82.489851 46B1u 82.917599 23B3u 86.015708 23B2u 86.015708 23B3g 86.135444 23B2g 86.135444 48Ag 86.144766 47B1u 86.350475 49Ag 143.480035 12B1g 143.553166 24B2u 143.607835 24B3u 143.607835 48B1u 143.623558 12Au 143.696968 49B1u 143.731834 24B3g 143.768620 24B2g 143.768620 50Ag 143.863104 51Ag 172.412503 50B1u 173.012165 25B2u 310.033405 25B3u 310.033405 52Ag 310.049923 25B3g 310.051801 25B2g 310.051801 51B1u 310.089598 53Ag 400.169527 52B1u 401.164697 54Ag 816.112575 53B1u 817.905076 55Ag 1459.422572 54B1u 1460.822667 56Ag 2803.177002 55B1u 2803.600832 57Ag 5818.540022 56B1u 5818.686397 58Ag 12198.663500 57B1u 12198.706038 58B1u 26195.286705 59Ag 26195.287297 59B1u 58141.804301 60Ag 58141.808034 61Ag 143413.523875 60B1u 143413.623892 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42423767858099 => Energetics <= Nuclear Repulsion Energy = 130.0488574505930330 One-Electron Energy = -3436.3309491235327187 Two-Electron Energy = 1108.9384988139825055 DFT Exchange-Correlation Energy = -104.0806448196238847 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4242376785809938 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:29 2018 Module time: user time = 45.89 seconds = 0.76 minutes system time = 0.97 seconds = 0.02 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 683.17 seconds = 11.39 minutes system time = 13.44 seconds = 0.22 minutes total time = 180 seconds = 3.00 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:40:29 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.271582703041 54.938045141000 MN 0.000000000000 0.000000000000 1.271582703041 54.938045141000 Nuclear repulsion = 130.048857450593033 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 256 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 0.000000000000 0.000375731351 2 0.000000000000 0.000000000000 -0.000375731351 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:34 2018 Module time: user time = 20.80 seconds = 0.35 minutes system time = 0.28 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 703.97 seconds = 11.73 minutes system time = 13.72 seconds = 0.23 minutes total time = 185 seconds = 3.08 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.4029430641 MN 0.0000000000 0.0000000000 2.4029430641 -0.0000000000 0.0000000000 0.0003757314 0.0000000000 0.0000000000 -0.0003757314 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.805886 2.543165 Current energy : -2301.4242376786 Energy change for the previous step: Projected : 0.0035887892 Actual : -0.0002918271 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 9 8 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00992 Projected energy change by RFO approximation: 0.0000455066 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.543165 0.003096 0.005251 2.548417 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 10 -2301.42423768 -2.92e-04 3.76e-04 3.76e-04 o 9.92e-03 9.92e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.2742083966 MN 0.0000000000 0.0000000000 1.2742083966 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.274208396580 MN 0.000000000000 0.000000000000 1.274208396580 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:40:34 2018 => Loading Basis Set <= Name: DZVP Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 4356 file /home/lis1331/psi4/share/psi4/basis/dzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.274208396580 54.938045141000 MN 0.000000000000 0.000000000000 1.274208396580 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09450 C = 0.09450 [cm^-1] Rotational constants: A = ************ B = 2832.91193 C = 2832.91193 [MHz] Nuclear repulsion = 129.780872680025652 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 256 Max Functions = 205 => Loading Basis Set <= Name: (DZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 62 62 0 0 0 0 B1g 12 12 0 0 0 0 B2g 25 25 0 0 0 0 B3g 25 25 0 0 0 0 Au 12 12 0 0 0 0 B1u 62 62 0 0 0 0 B2u 25 25 0 0 0 0 B3u 25 25 0 0 0 0 ------------------------------------------------------- Total 248 248 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory (MB): 858 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.7668 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.9446880522E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 3 of 248 possible MOs eliminated. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -2301.42413682472079 -2.30142e+03 1.53479e-04 @DF-RKS iter 1: -2301.42423812210336 -1.01297e-04 1.16713e-05 @DF-RKS iter 2: -2301.42423573271799 2.38939e-06 5.68250e-05 DIIS @DF-RKS iter 3: -2301.42423823229410 -2.49958e-06 6.84927e-06 DIIS @DF-RKS iter 4: -2301.42423837771048 -1.45416e-07 2.82389e-06 DIIS @DF-RKS iter 5: -2301.42423838481955 -7.10907e-09 6.52015e-07 DIIS @DF-RKS iter 6: -2301.42423838565674 -8.37190e-10 1.66408e-07 DIIS @DF-RKS iter 7: -2301.42423838573313 -7.63976e-11 5.05910e-08 DIIS @DF-RKS iter 8: -2301.42423838574678 -1.36424e-11 2.49345e-08 DIIS @DF-RKS iter 9: -2301.42423838574177 5.00222e-12 5.43135e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -234.875228 1B1u -234.875227 2B1u -27.128613 2Ag -27.128611 3B1u -23.133217 3Ag -23.133211 1B2g -23.131430 1B3g -23.131430 1B3u -23.131428 1B2u -23.131428 4Ag -3.032754 4B1u -3.032076 5Ag -1.882219 2B3u -1.879064 2B2u -1.879064 2B2g -1.878461 2B3g -1.878461 5B1u -1.876644 6Ag -0.166575 3B3u -0.139407 3B2u -0.139407 1B1g -0.124381 1Au -0.113822 3B2g -0.103392 3B3g -0.103392 Virtual: 7Ag -0.089404 6B1u -0.083868 8Ag -0.067976 7B1u -0.056483 8B1u -0.048010 4B3u -0.025800 4B2u -0.025800 9Ag -0.003402 4B2g 0.039462 4B3g 0.039462 10Ag 0.042479 9B1u 0.048426 11Ag 0.069273 2B1g 0.069893 12Ag 0.084764 5B3u 0.086006 5B2u 0.086006 10B1u 0.095353 11B1u 0.104282 2Au 0.105257 5B3g 0.116965 5B2g 0.116965 6B3u 0.119228 6B2u 0.119228 6B2g 0.181437 6B3g 0.181437 13Ag 0.192468 12B1u 0.203320 3B1g 0.207899 14Ag 0.218024 15Ag 0.232201 7B3u 0.243202 7B2u 0.243202 13B1u 0.264304 3Au 0.269736 14B1u 0.276059 15B1u 0.279014 16Ag 0.300193 7B2g 0.320160 7B3g 0.320160 16B1u 0.403689 8B3u 0.415978 8B2u 0.415978 17Ag 0.453425 8B2g 0.476909 8B3g 0.476909 4B1g 0.514468 9B3u 0.516947 9B2u 0.516947 18Ag 0.517906 19Ag 0.527746 4Au 0.545411 17B1u 0.549786 18B1u 0.572279 9B2g 0.610822 9B3g 0.610822 20Ag 0.675738 19B1u 0.676470 20B1u 0.800184 21Ag 0.972774 10B3u 0.972918 10B2u 0.972918 10B2g 1.023026 10B3g 1.023026 11B3u 1.051333 11B2u 1.051333 5B1g 1.067620 22Ag 1.071627 23Ag 1.085460 5Au 1.103294 21B1u 1.109565 22B1u 1.129354 11B2g 1.158205 11B3g 1.158205 23B1u 1.231382 24Ag 1.285495 24B1u 2.013636 25Ag 2.089903 12B3u 2.107552 12B2u 2.107552 12B2g 2.153178 12B3g 2.153178 26Ag 2.158776 27Ag 2.181939 6B1g 2.185344 25B1u 2.194488 26B1u 2.194641 13B3u 2.221991 13B2u 2.221991 6Au 2.228828 13B2g 2.255437 13B3g 2.255437 27B1u 2.319852 28Ag 2.360224 29Ag 4.252043 30Ag 4.352645 28B1u 4.386783 14B3u 4.400092 14B2u 4.400092 7B1g 4.416210 29B1u 4.439147 14B2g 4.446118 14B3g 4.446118 7Au 4.452100 15B3u 4.452695 15B2u 4.452695 31Ag 4.507661 15B2g 4.593865 15B3g 4.593865 30B1u 4.742009 32Ag 4.766993 31B1u 4.952752 33Ag 9.107933 16B3u 9.130960 16B2u 9.130960 8B1g 9.131809 32B1u 9.142755 8Au 9.166886 33B1u 9.171598 16B2g 9.184697 16B3g 9.184697 34Ag 9.201792 17B3u 9.336080 17B2u 9.336080 35Ag 9.416474 17B2g 9.469435 17B3g 9.469435 34B1u 9.714441 36Ag 10.475243 35B1u 10.620401 18B2u 18.274644 18B3u 18.274644 18B2g 18.366526 18B3g 18.366526 37Ag 18.372301 38Ag 18.373333 36B1u 18.415085 37B1u 18.443503 9B1g 18.490237 19B3u 18.496923 19B2u 18.496923 9Au 18.532510 39Ag 18.564575 19B2g 18.589537 19B3g 18.589537 38B1u 18.625404 40Ag 21.663956 39B1u 21.851009 10B1g 36.144834 41Ag 36.181418 20B3u 36.182168 20B2u 36.182168 10Au 36.219478 40B1u 36.256095 20B2g 36.270205 20B3g 36.270205 41B1u 36.308854 42Ag 36.387387 21B2u 37.389266 21B3u 37.389266 21B2g 37.515889 21B3g 37.515889 43Ag 37.540257 42B1u 37.724171 44Ag 43.261987 43B1u 43.541543 45Ag 67.688454 11B1g 67.773157 44B1u 67.820680 22B2u 67.821751 22B3u 67.821751 11Au 67.905229 45B1u 67.916439 22B3g 67.970831 22B2g 67.970831 46Ag 68.047336 47Ag 82.487667 46B1u 82.914568 23B2u 86.015694 23B3u 86.015694 23B2g 86.134911 23B3g 86.134911 48Ag 86.141499 47B1u 86.352678 49Ag 143.480172 12B1g 143.553304 24B2u 143.606479 24B3u 143.606479 48B1u 143.623144 12Au 143.696551 49B1u 143.736645 24B3g 143.769161 24B2g 143.769161 50Ag 143.858467 51Ag 172.409232 50B1u 173.008215 25B2u 310.033386 25B3u 310.033386 52Ag 310.049491 25B3g 310.051685 25B2g 310.051685 51B1u 310.089773 53Ag 400.164584 52B1u 401.157552 54Ag 816.103731 53B1u 817.892353 55Ag 1459.415352 54B1u 1460.813160 56Ag 2803.174572 55B1u 2803.598132 57Ag 5818.539036 56B1u 5818.685463 58Ag 12198.663069 57B1u 12198.705680 58B1u 26195.286479 59Ag 26195.287094 59B1u 58141.803805 60Ag 58141.807898 61Ag 143413.523311 60B1u 143413.622088 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 3, 3, 1, 5, 3, 3 ] Energy converged. @DF-RKS Final Energy: -2301.42423838574177 => Energetics <= Nuclear Repulsion Energy = 129.7808726800256522 One-Electron Energy = -3435.7948252253809187 Two-Electron Energy = 1108.6698893842788038 DFT Exchange-Correlation Energy = -104.0801752246652399 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -2301.4242383857417735 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:45 2018 Module time: user time = 42.16 seconds = 0.70 minutes system time = 1.21 seconds = 0.02 minutes total time = 11 seconds = 0.18 minutes Total time: user time = 746.17 seconds = 12.44 minutes system time = 14.94 seconds = 0.25 minutes total time = 196 seconds = 3.27 minutes *** tstart() called on DESKTOP-586HRK8 *** at Sun Jul 8 06:40:45 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.274208396580 54.938045141000 MN 0.000000000000 0.000000000000 1.274208396580 54.938045141000 Nuclear repulsion = 129.780872680025652 ==> Basis Set <== Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (DZVP AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 528 Number of Cartesian functions: 754 Spherical Harmonics?: true Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 45300 Total Blocks = 426 Max Points = 256 Max Functions = 205 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.000178603747 2 0.000000000000 -0.000000000000 0.000178603747 *** tstop() called on DESKTOP-586HRK8 at Sun Jul 8 06:40:51 2018 Module time: user time = 20.86 seconds = 0.35 minutes system time = 0.31 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 767.03 seconds = 12.78 minutes system time = 15.25 seconds = 0.25 minutes total time = 202 seconds = 3.37 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- MN 0.0000000000 0.0000000000 -2.4079049058 MN 0.0000000000 0.0000000000 2.4079049058 0.0000000000 -0.0000000000 -0.0001786037 0.0000000000 -0.0000000000 0.0001786037 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.815810 2.548417 Current energy : -2301.4242383857 Energy change for the previous step: Projected : 0.0000455066 Actual : -0.0000007072 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 10 9 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00288 Projected energy change by RFO approximation: 0.0000036457 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.548417 -0.001471 -0.001527 2.546890 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 11 -2301.42423839 -7.07e-07 * 1.79e-04 * 1.79e-04 o 2.88e-03 2.88e-03 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 11 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -2301.369569451948 -2301.369569451948 0.01611645 0.01611645 0.50000154 0.50000154 ~ 2 -2301.378280353167 -0.008710901218 0.01877050 0.01877050 0.50000202 0.50000202 ~ 3 -2301.388271057544 -0.009990704377 0.02120492 0.02120492 0.50000141 0.50000141 ~ 4 -2301.399285290321 -0.011014232777 0.02277203 0.02277203 0.50000095 0.50000095 ~ 5 -2301.410563238585 -0.011277948265 0.02206715 0.02206715 0.50000054 0.50000054 ~ 6 -2301.420314677376 -0.009751438791 0.01574955 0.01574955 0.50000012 0.50000012 ~ 7 -2301.424114880243 -0.003800202867 0.00388712 0.00388712 0.45974594 0.45974594 ~ 8 -2301.420924972453 0.003189907791 0.01483312 0.01483312 0.49311560 0.49311560 ~ 9 -2301.423945851478 -0.003020879026 0.00609366 0.00609366 0.09138523 0.09138523 ~ 10 -2301.424237678581 -0.000291827103 0.00037573 0.00037573 0.00992368 0.00992368 ~ 11 -2301.424238385742 -0.000000707161 0.00017860 0.00017860 0.00288477 0.00288477 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -2301.4242383857418 Final (previous) structure: Cartesian Geometry (in Angstrom) MN 0.0000000000 0.0000000000 -1.2742083966 MN 0.0000000000 0.0000000000 1.2742083966 Saving final (previous) structure. Removing binary optimization data file. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.274208396580 MN 0.000000000000 0.000000000000 1.274208396580 Removing binary optimization data file. Cleaning optimization helper files. ==> One Electron Grid Properties (v2.0) <== ==> CubicScalarGrid <== Filepath = . Total Points = 110946 XYZ Blocking = 10 X Points = 41 Y Points = 41 Z Points = 66 X Spacing = 2.000E-01 Y Spacing = 2.000E-01 Z Spacing = 2.000E-01 X Minimum = -4.000E+00 Y Minimum = -4.000E+00 Z Minimum = -6.500E+00 X Maximum = 4.000E+00 Y Maximum = 4.000E+00 Z Maximum = 6.500E+00 Basis Set: DZVP Blend: DZVP Number of shells: 100 Number of basis function: 248 Number of Cartesian functions: 272 Spherical Harmonics?: true Max angular momentum: 2 Psi4 stopped on: Sunday, 08 July 2018 06:41AM Psi4 wall time for execution: 0:03:59.34 *** Psi4 exiting successfully. Buy a developer a beer!