From 348cfc6b650ea82591bace18b23884c244529260 Mon Sep 17 00:00:00 2001 From: Mark E Fuller Date: Sat, 16 May 2020 22:34:21 +0200 Subject: [PATCH] Function to read/return ORCA single point energy Also includes unit test with example ORCA output file for testing --- tamkin/test/get_energy_orca.py | 50 + tamkin/test/hno_spe.out | 1633 ++++++++++++++++++++ tamkin/test/test_orca_singlepointenergy.py | 12 + 3 files changed, 1695 insertions(+) create mode 100644 tamkin/test/get_energy_orca.py create mode 100644 tamkin/test/hno_spe.out create mode 100644 tamkin/test/test_orca_singlepointenergy.py diff --git a/tamkin/test/get_energy_orca.py b/tamkin/test/get_energy_orca.py new file mode 100644 index 0000000..a89601d --- /dev/null +++ b/tamkin/test/get_energy_orca.py @@ -0,0 +1,50 @@ +# +# get_energy_orca.py: a python function to read and return the optimized energy +# from ORCA output file +# Usage: energy=get_energy(orcf) +# Copyright (C) 2020 Mark E. Fuller +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# +# Mark E. Fuller: mark.e.fuller@gmx.de + + +#setup terminal output later: +# get_energy_orca.py Copyright (C) 2020 Mark E. Fuller +# This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. +# This is free software, and you are welcome to redistribute it +# under certain conditions; type `show c' for details. + + +################################################################################ + +def get_energy_orca(orcf): + + #extract energy from orca output file + E0 = [] # Fill this list with E0 lines. + + # Get the data from the single-point calculation. + outfile = open(orcf,'r') + outlines = outfile.readlines() + outfile.close() + + for (l,line) in enumerate(outlines): + if line.startswith('FINAL SINGLE POINT ENERGY'): + E0.append(line) + + #print (float(E0[-1].split()[-1])) + + q = float(E0[-1].split()[-1]) + + return q diff --git a/tamkin/test/hno_spe.out b/tamkin/test/hno_spe.out new file mode 100644 index 0000000..1347f84 --- /dev/null +++ b/tamkin/test/hno_spe.out @@ -0,0 +1,1633 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVTZ-F12 + +----- AuxC basis set information ----- +Your calculation utilizes the auxiliary basis: cc-pVTZ/C + Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + H-He, B-F, Al-Ar, Ga-Kr : F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Li-Be, Na-Mg : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + Ne : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Sc-Zn : J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008) + +----- CABS information ----- +Your calculation utilizes the basis: cc-pVTZ-F12 + + + <<< The CABS basis set will be decontracted >>> + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = hno_b2plypd3_ccpvtz_f12_tz.inp +| 1> ! DLPNO-CCSD(T)-F12 cc-pVTZ-F12 cc-pVTZ/C cc-pVTZ-F12-CABS TightSCF +| 2> %MaxCore 20000 +| 3> +| 4> %pal nprocs 12 +| 5> end +| 6> +| 7> * xyz 0 1 +| 8> O 0.00000000 0.00000000 0.00000000 +| 9> N 0.00000000 0.00000000 1.20801000 +| 10> H 1.00291200 0.00000000 1.53876100 +| 11> * +| 12> +| 13> +| 14> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 0.000000 0.000000 + N 0.000000 0.000000 1.208010 + H 1.002912 0.000000 1.538761 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 0.000000 0.000000 + 1 N 7.0000 0 14.007 0.000000 0.000000 2.282808 + 2 H 1.0000 0 1.008 1.895229 0.000000 2.907837 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + N 1 0 0 1.208010000000 0.00000000 0.00000000 + H 2 1 0 1.056043892906 108.25207234 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + N 1 0 0 2.282808067038 0.00000000 0.00000000 + H 2 1 0 1.995633742993 108.25207234 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 22s7p3d2f contracted to 6s6p3d2f pattern {991111/211111/111/11} + Group 2 Type N : 22s7p3d2f contracted to 6s6p3d2f pattern {991111/211111/111/11} + Group 3 Type H : 6s3p1d contracted to 4s3p1d pattern {3111/111/1} + +Atom 0O basis set group => 1 +Atom 1N basis set group => 2 +Atom 2H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 2 Type N : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 3 Type H : 4s3p2d1f contracted to 4s3p2d1f pattern {1111/111/11/1} + +Atom 0O basis set group => 1 +Atom 1N basis set group => 2 +Atom 2H basis set group => 3 +-------------- +CABS BASIS SET +-------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 17s11p7d5f2g contracted to 17s11p7d5f2g pattern {11111111111111111/11111111111/1111111/11111/11} + Group 2 Type N : 17s11p7d5f2g contracted to 17s11p7d5f2g pattern {11111111111111111/11111111111/1111111/11111/11} + Group 3 Type H : 9s6p4d2f contracted to 9s6p4d2f pattern {111111111/111111/1111/11} + +Atom 0O basis set group => 1 +Atom 1N basis set group => 2 +Atom 2H basis set group => 3 + +Checking for AutoStart: +The File: hno_b2plypd3_ccpvtz_f12_tz.gbw exists +Trying to determine its content: + ... Fine, the file contains calculation information + ... Fine, the calculation information was read + ... Fine, the file contains a basis set + ... Fine, the basis set was read + ... Fine, the file contains a geometry + ... Fine, the geometry was read + ... Fine, the file contains a set of orbitals + ... Fine, the orbitals can be read + => possible old guess file was deleted + => GBW file was renamed to GES file + => GES file is set as startup file + => Guess is set to MORead + ... now leaving AutoStart + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 78 + # of primitive gaussian functions ... 164 + # of contracted shells ... 42 + # of contracted basis functions ... 124 + Highest angular momentum ... 3 + Maximum contraction depth ... 9 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... hno_b2plypd3_ccpvtz_f12_tz + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 16 + Basis Dimension Dim .... 124 + Nuclear Repulsion ENuc .... 30.3437010386 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.528e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.029 sec +Total time needed ... 0.032 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: hno_b2plypd3_ccpvtz_f12_tz.ges +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -129.84695574 -129.8469557383 0.000000 0.000000 0.000000 0.000000 + *** Restarting incremental Fock matrix formation *** + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 1 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -129.84695574 Eh -3533.31530 eV + +Components: +Nuclear Repulsion : 30.34370104 Eh 825.69408 eV +Electronic Energy : -160.19065678 Eh -4359.00938 eV +One Electron Energy: -237.72186885 Eh -6468.74092 eV +Two Electron Energy: 77.53121208 Eh 2109.73154 eV + +Virial components: +Potential Energy : -259.46629309 Eh -7060.43678 eV +Kinetic Energy : 129.61933735 Eh 3527.12148 eV +Virial Ratio : 2.00175605 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.8422e-13 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8824e-09 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5793e-10 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.7612e-09 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3281e-08 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (hno_b2plypd3_ccpvtz_f12_tz.gbw) **** + **** DENSITY FILE WAS UPDATED (hno_b2plypd3_ccpvtz_f12_tz.scfp) **** + **** ENERGY FILE WAS UPDATED (hno_b2plypd3_ccpvtz_f12_tz.en.tmp) **** + **** THE GBW FILE WAS UPDATED (hno_b2plypd3_ccpvtz_f12_tz.gbw) **** + **** DENSITY FILE WAS UPDATED (hno_b2plypd3_ccpvtz_f12_tz.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.653800 -562.0185 + 1 2.0000 -15.713261 -427.5796 + 2 2.0000 -1.529639 -41.6236 + 3 2.0000 -0.993637 -27.0383 + 4 2.0000 -0.746805 -20.3216 + 5 2.0000 -0.666126 -18.1262 + 6 2.0000 -0.596154 -16.2222 + 7 2.0000 -0.430299 -11.7090 + 8 0.0000 0.063517 1.7284 + 9 0.0000 0.074125 2.0170 + 10 0.0000 0.089077 2.4239 + 11 0.0000 0.112106 3.0506 + 12 0.0000 0.119761 3.2589 + 13 0.0000 0.170986 4.6528 + 14 0.0000 0.180894 4.9224 + 15 0.0000 0.189902 5.1675 + 16 0.0000 0.220550 6.0015 + 17 0.0000 0.318214 8.6590 + 18 0.0000 0.436590 11.8802 + 19 0.0000 0.455975 12.4077 + 20 0.0000 0.476754 12.9731 + 21 0.0000 0.521393 14.1878 + 22 0.0000 0.555417 15.1137 + 23 0.0000 0.582647 15.8546 + 24 0.0000 0.624547 16.9948 + 25 0.0000 0.683263 18.5925 + 26 0.0000 0.730920 19.8893 + 27 0.0000 0.739631 20.1264 + 28 0.0000 0.779189 21.2028 + 29 0.0000 0.833376 22.6773 + 30 0.0000 1.013928 27.5904 + 31 0.0000 1.088472 29.6188 + 32 0.0000 1.113063 30.2880 + 33 0.0000 1.186903 32.2973 + 34 0.0000 1.228375 33.4258 + 35 0.0000 1.277721 34.7685 + 36 0.0000 1.316088 35.8126 + 37 0.0000 1.446969 39.3740 + 38 0.0000 1.539738 41.8984 + 39 0.0000 1.577522 42.9265 + 40 0.0000 1.617331 44.0098 + 41 0.0000 1.619216 44.0611 + 42 0.0000 1.705308 46.4038 + 43 0.0000 1.718300 46.7573 + 44 0.0000 1.749588 47.6087 + 45 0.0000 1.889702 51.4214 + 46 0.0000 1.904461 51.8230 + 47 0.0000 1.979345 53.8607 + 48 0.0000 1.998822 54.3907 + 49 0.0000 2.040907 55.5359 + 50 0.0000 2.110467 57.4287 + 51 0.0000 2.158599 58.7385 + 52 0.0000 2.221800 60.4583 + 53 0.0000 2.272337 61.8334 + 54 0.0000 2.306464 62.7621 + 55 0.0000 2.404037 65.4172 + 56 0.0000 2.416404 65.7537 + 57 0.0000 2.464773 67.0699 + 58 0.0000 2.515002 68.4367 + 59 0.0000 2.636029 71.7300 + 60 0.0000 2.680032 72.9274 + 61 0.0000 2.760641 75.1209 + 62 0.0000 2.870883 78.1207 + 63 0.0000 2.888226 78.5926 + 64 0.0000 2.935258 79.8724 + 65 0.0000 3.229379 87.8759 + 66 0.0000 3.331266 90.6484 + 67 0.0000 3.335738 90.7701 + 68 0.0000 3.443766 93.7096 + 69 0.0000 3.501663 95.2851 + 70 0.0000 3.528497 96.0153 + 71 0.0000 3.739678 101.7618 + 72 0.0000 3.756741 102.2261 + 73 0.0000 3.825159 104.0879 + 74 0.0000 3.881409 105.6185 + 75 0.0000 3.964927 107.8912 + 76 0.0000 3.995024 108.7101 + 77 0.0000 4.209858 114.5561 + 78 0.0000 4.229426 115.0885 + 79 0.0000 4.350744 118.3898 + 80 0.0000 4.412389 120.0672 + 81 0.0000 5.272808 143.4804 + 82 0.0000 5.449061 148.2765 + 83 0.0000 5.650583 153.7602 + 84 0.0000 5.924413 161.2115 + 85 0.0000 5.937247 161.5607 + 86 0.0000 6.002010 163.3230 + 87 0.0000 6.015574 163.6921 + 88 0.0000 6.286358 171.0605 + 89 0.0000 6.309881 171.7006 + 90 0.0000 6.468239 176.0097 + 91 0.0000 6.733830 183.2368 + 92 0.0000 6.830515 185.8678 + 93 0.0000 6.873502 187.0375 + 94 0.0000 7.119704 193.7370 + 95 0.0000 7.187634 195.5855 + 96 0.0000 7.323557 199.2841 + 97 0.0000 7.425321 202.0532 + 98 0.0000 7.771922 211.4848 + 99 0.0000 7.878058 214.3729 + 100 0.0000 8.193667 222.9610 + 101 0.0000 8.862706 241.1665 + 102 0.0000 9.222128 250.9469 + 103 0.0000 9.980772 271.5906 + 104 0.0000 10.128681 275.6154 + 105 0.0000 10.224985 278.2360 + 106 0.0000 10.426691 283.7247 + 107 0.0000 10.428462 283.7729 + 108 0.0000 10.467661 284.8395 + 109 0.0000 10.946347 297.8653 + 110 0.0000 11.073701 301.3307 + 111 0.0000 11.164738 303.8080 + 112 0.0000 11.482571 312.4567 + 113 0.0000 11.601986 315.7061 + 114 0.0000 11.697552 318.3066 + 115 0.0000 13.042854 354.9141 + 116 0.0000 29.325154 797.9780 + 117 0.0000 29.574333 804.7585 + 118 0.0000 30.284976 824.0961 + 119 0.0000 31.669334 861.7664 + 120 0.0000 37.524437 1021.0918 + 121 0.0000 37.663826 1024.8848 + 122 0.0000 38.126924 1037.4864 + 123 0.0000 42.669192 1161.0878 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.239918 + 1 N : -0.007577 + 2 H : 0.247495 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.886835 s : 3.886835 + pz : 1.217064 p : 4.294081 + px : 1.921028 + py : 1.155990 + dz2 : 0.021393 d : 0.053420 + dxz : 0.008645 + dyz : 0.023338 + dx2y2 : -0.000023 + dxy : 0.000066 + f0 : 0.002159 f : 0.005583 + f+1 : 0.001144 + f-1 : 0.002215 + f+2 : 0.000008 + f-2 : 0.000008 + f+3 : 0.000034 + f-3 : 0.000016 + 1 N s : 3.746023 s : 3.746023 + pz : 0.984666 p : 3.137390 + px : 1.385962 + py : 0.766761 + dz2 : 0.026667 d : 0.111026 + dxz : 0.036719 + dyz : 0.032747 + dx2y2 : 0.014413 + dxy : 0.000481 + f0 : 0.003327 f : 0.013138 + f+1 : 0.005482 + f-1 : 0.003627 + f+2 : 0.000372 + f-2 : -0.000000 + f+3 : 0.000344 + f-3 : -0.000014 + 2 H s : 0.731420 s : 0.731420 + pz : 0.007779 p : 0.016357 + px : -0.003500 + py : 0.012078 + dz2 : 0.001097 d : 0.004728 + dxz : 0.001756 + dyz : 0.000650 + dx2y2 : -0.000813 + dxy : 0.002039 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.096713 + 1 N : 0.212649 + 2 H : -0.309362 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.420723 s : 3.420723 + pz : 1.412127 p : 4.173014 + px : 1.691889 + py : 1.068997 + dz2 : 0.082318 d : 0.219921 + dxz : 0.108335 + dyz : 0.028670 + dx2y2 : 0.000585 + dxy : 0.000011 + f0 : 0.023150 f : 0.089631 + f+1 : 0.051395 + f-1 : 0.014339 + f+2 : 0.000645 + f-2 : 0.000008 + f+3 : 0.000059 + f-3 : 0.000034 + 1 N s : 3.046687 s : 3.046687 + pz : 1.135044 p : 3.100519 + px : 1.284025 + py : 0.681450 + dz2 : 0.155405 d : 0.447419 + dxz : 0.200169 + dyz : 0.069417 + dx2y2 : 0.021789 + dxy : 0.000638 + f0 : 0.053090 f : 0.192727 + f+1 : 0.098326 + f-1 : 0.035967 + f+2 : 0.002167 + f-2 : 0.000099 + f+3 : 0.002700 + f-3 : 0.000378 + 2 H s : 0.754900 s : 0.754900 + pz : 0.085690 p : 0.384123 + px : 0.239356 + py : 0.059077 + dz2 : 0.035047 d : 0.170338 + dxz : 0.048699 + dyz : 0.009319 + dx2y2 : 0.045677 + dxy : 0.031596 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2399 8.0000 -0.2399 1.8806 1.8806 -0.0000 + 1 N 7.0076 7.0000 -0.0076 2.7247 2.7247 0.0000 + 2 H 0.7525 1.0000 0.2475 0.8798 0.8798 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-N ) : 1.8628 B( 1-N , 2-H ) : 0.8619 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.335 sec +Sum of individual times .... 0.733 sec ( 54.9%) + +Fock matrix formation .... 0.547 sec ( 41.0%) +Diagonalization .... 0.003 sec ( 0.3%) +Density matrix formation .... 0.004 sec ( 0.3%) +Population analysis .... 0.095 sec ( 7.1%) +Initial guess .... 0.036 sec ( 2.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.003 sec ( 0.2%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.047 sec ( 3.5%) + + + ************************************************************ + * Program running with 12 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... ON + Using RI for F12 correction ... ON + GSO occupation number cut-off ... 0.000e+00 +Frozen core treatment ... chemical core (4 el) +Reference Wavefunction ... RHF + Internal Orbitals: 2 ... 7 ( 6 MO's/ 12 electrons) + Virtual Orbitals: 8 ... 123 (116 MO's ) +Number of AO's ... 124 +Number of electrons ... 16 +Number of correlated electrons ... 12 + +Algorithmic settings +-------------------- +Integral transformation ... All integrals via the RI transformation +K(C) Formation ... RI-DLPNO + PNO-Integral Storage ... ON DISK + PNO occupation number cut-off ... 3.330e-07 + Singles PNO occupation number cut-off ... 9.990e-09 + PNO Mulliken prescreening cut-off ... 1.000e-03 + Domain cut-off (Mulliken population) ... 1.000e-03 + PNO Normalization ... 1 +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Singles Fock matrix elements calculated using PNOs. + +Memory handling: +---------------- +Maximum memory for working arrays ... 20000 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... NO + J+K operators ... NO + DIIS vectors ... NO + 3-external integrals ... NO + 4-external integrals ... NO + +Localization treatment: +----------------------- +Localization option ... 6 +Localization threshhold ... -1.0e+00 +Using relative localization threshhold ... 1.0e-08 +Neglect threshold for strong pairs ... 1.000e-04 Eh +Prescreening threshold for very weak pairs ... 1.000e-06 Eh + +Initializing the integral package ... done +Localizing the valence orbitals +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... hno_b2plypd3_ccpvtz_f12_tz.gbw +Output orbitals are to ... hno_b2plypd3_ccpvtz_f12_tz.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 2 to 7 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 15.062289 +ITERATION 0 : L= 19.2065334336 DL= 4.14e+00 (AVERGE_DL)= 0.5256262412 +ITERATION 1 : L= 19.4509885896 DL= 2.44e-01 (AVERGE_DL)= 0.1276597446 +ITERATION 2 : L= 19.4528148522 DL= 1.83e-03 (AVERGE_DL)= 0.0110340761 +ITERATION 3 : L= 19.4528893426 DL= 7.45e-05 (AVERGE_DL)= 0.0022284594 +ITERATION 4 : L= 19.4528901979 DL= 8.55e-07 (AVERGE_DL)= 0.0002387852 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 2 to 7 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 15 +Davidson threshold: 2000 +Diagonalization method: LAPACK +Iter: 0 L: 19.4528901979 Grad. norm: 3.947533e-04 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 3.48e-08 -2.32e+00 -3.06e+00 -5.21e+00 ... +Iter: 1 L: 19.4528902153 Grad. norm: 1.347174e-08 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + 0 -2.322e+00 + 1 -3.064e+00 + 2 -5.205e+00 + 3 -6.854e+00 + 4 -8.190e+00 + 5 -8.663e+00 + 6 -1.062e+01 + 7 -1.343e+01 + 8 -1.352e+01 + 9 -1.678e+01 + ... + + +------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 3 strongly local MO`s + - 3 two center bond MO`s + - 0 significantly delocalized MO`s + +Rather strongly localized orbitals: +MO 4: 1N - 1.055313 +MO 3: 0O - 1.010129 +MO 2: 0O - 1.002264 +Bond-like localized orbitals: +MO 7: 2H - 0.419898 and 1N - 0.612689 +MO 6: 1N - 0.422564 and 0O - 0.578632 +MO 5: 1N - 0.422564 and 0O - 0.578632 +Localized MO's were stored in: hno_b2plypd3_ccpvtz_f12_tz.loc + +Localizing the core orbitals +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... hno_b2plypd3_ccpvtz_f12_tz.loc +Output orbitals are to ... hno_b2plypd3_ccpvtz_f12_tz.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 0 to 1 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 5.209062 +ITERATION 0 : L= 5.2090618941 DL= 6.97e-08 (AVERGE_DL)= 0.0002639199 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 0 to 1 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 1 +Davidson threshold: 2000 +Diagonalization method: LAPACK +Iter: 0 L: 5.2090618941 Grad. norm: 2.790569e-18 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 3.74e-37 -2.08e+01 +Iter: 1 L: 5.2090618941 Grad. norm: 0.000000e+00 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + 0 -2.083e+01 + + +------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 2 strongly local MO`s + - 0 two center bond MO`s + - 0 significantly delocalized MO`s + +Rather strongly localized orbitals: +MO 1: 1N - 0.999640 +MO 0: 0O - 0.999656 +Localized MO's were stored in: hno_b2plypd3_ccpvtz_f12_tz.loc + +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 +Warning: internal orbitals are localized - no re-canonicalization of internal orbitals +Warning: UsePNO is turned on - no re-canonicalization of internal and virtual orbitals + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 9316 b 243 skpd ( 2.6%) 0.002 s ( 0.000 ms/b) +: 32504 b 636 skpd ( 2.0%) 0.006 s ( 0.000 ms/b) +: 15232 b 247 skpd ( 1.6%) 0.004 s ( 0.000 ms/b) +: 8704 b 134 skpd ( 1.5%) 0.003 s ( 0.000 ms/b) +: 16184 b 263 skpd ( 1.6%) 0.002 s ( 0.000 ms/b) +: 14280 b 229 skpd ( 1.6%) 0.002 s ( 0.000 ms/b) +: 8160 b 123 skpd ( 1.5%) 0.002 s ( 0.000 ms/b) +: 3808 b 58 skpd ( 1.5%) 0.001 s ( 0.000 ms/b) +: 3808 b 56 skpd ( 1.5%) 0.002 s ( 0.000 ms/b) +: 1360 b 20 skpd ( 1.5%) 0.001 s ( 0.001 ms/b) +: 28680 b 281 skpd ( 1.0%) 0.004 s ( 0.000 ms/b) +: 26768 b 209 skpd ( 0.8%) 0.006 s ( 0.000 ms/b) +: 15296 b 108 skpd ( 0.7%) 0.005 s ( 0.000 ms/b) +: 28441 b 164 skpd ( 0.6%) 0.004 s ( 0.000 ms/b) +: 25095 b 173 skpd ( 0.7%) 0.005 s ( 0.000 ms/b) +: 14340 b 104 skpd ( 0.7%) 0.004 s ( 0.000 ms/b) +: 6692 b 50 skpd ( 0.7%) 0.003 s ( 0.000 ms/b) +: 6692 b 64 skpd ( 1.0%) 0.004 s ( 0.001 ms/b) +: 2390 b 20 skpd ( 0.8%) 0.002 s ( 0.001 ms/b) +: 6328 b 21 skpd ( 0.3%) 0.003 s ( 0.001 ms/b) +: 7168 b 13 skpd ( 0.2%) 0.004 s ( 0.001 ms/b) +: 13328 b 33 skpd ( 0.2%) 0.003 s ( 0.000 ms/b) +: 11760 b 22 skpd ( 0.2%) 0.005 s ( 0.000 ms/b) +: 6720 b 13 skpd ( 0.2%) 0.004 s ( 0.001 ms/b) +: 3136 b 6 skpd ( 0.2%) 0.003 s ( 0.001 ms/b) +: 3136 b 11 skpd ( 0.4%) 0.004 s ( 0.001 ms/b) +: 1120 b 4 skpd ( 0.4%) 0.002 s ( 0.002 ms/b) +: 2080 b 0 skpd ( 0.0%) 0.003 s ( 0.001 ms/b) +: 7616 b 9 skpd ( 0.1%) 0.003 s ( 0.000 ms/b) +: 6720 b 0 skpd ( 0.0%) 0.005 s ( 0.001 ms/b) +: 3840 b 0 skpd ( 0.0%) 0.005 s ( 0.001 ms/b) +: 1792 b 0 skpd ( 0.0%) 0.003 s ( 0.001 ms/b) +: 1792 b 0 skpd ( 0.0%) 0.005 s ( 0.003 ms/b) +: 640 b 0 skpd ( 0.0%) 0.003 s ( 0.004 ms/b) +: 7140 b 16 skpd ( 0.2%) 0.002 s ( 0.000 ms/b) +: 12495 b 21 skpd ( 0.2%) 0.005 s ( 0.000 ms/b) +: 7140 b 7 skpd ( 0.1%) 0.004 s ( 0.001 ms/b) +: 3332 b 2 skpd ( 0.1%) 0.003 s ( 0.001 ms/b) +: 3332 b 4 skpd ( 0.1%) 0.004 s ( 0.001 ms/b) +: 1190 b 0 skpd ( 0.0%) 0.002 s ( 0.002 ms/b) +: 5565 b 3 skpd ( 0.1%) 0.005 s ( 0.001 ms/b) +: 6300 b 0 skpd ( 0.0%) 0.007 s ( 0.001 ms/b) +: 2940 b 0 skpd ( 0.0%) 0.005 s ( 0.002 ms/b) +: 2940 b 0 skpd ( 0.0%) 0.008 s ( 0.003 ms/b) +: 1050 b 0 skpd ( 0.0%) 0.004 s ( 0.004 ms/b) +: 1830 b 0 skpd ( 0.0%) 0.004 s ( 0.002 ms/b) +: 1680 b 0 skpd ( 0.0%) 0.004 s ( 0.002 ms/b) +: 1680 b 0 skpd ( 0.0%) 0.007 s ( 0.004 ms/b) +: 600 b 0 skpd ( 0.0%) 0.004 s ( 0.007 ms/b) +: 406 b 0 skpd ( 0.0%) 0.001 s ( 0.003 ms/b) +: 784 b 0 skpd ( 0.0%) 0.004 s ( 0.005 ms/b) +: 280 b 0 skpd ( 0.0%) 0.002 s ( 0.007 ms/b) +: 406 b 0 skpd ( 0.0%) 0.004 s ( 0.009 ms/b) +: 280 b 0 skpd ( 0.0%) 0.004 s ( 0.013 ms/b) +: 55 b 0 skpd ( 0.0%) 0.002 s ( 0.038 ms/b) +Time needed for Fock operator ... 0.215 sec +Reference energy ... -129.846955738 + +------------------------------ +Initializing F12 data +------------------------------ + +Mapping basis set ... done +Dimension of the orbital basis set = 124 +Dimension of the CABS basis set = 337 +Dimension of the AUX basis set = 192 +Threshold for CABS orthogonalization = 1.000e-08 +Will use an exponential correlation factor -Exp(-gamma r12)/gamma (gamma= 1.000) fit to 6 Gaussians +Correlation factor: + NGauss : 6 + Gaussian expansion: + a(0)= 0.220850853 d(0)= -0.314424804 + a(1)= 1.004019153 d(1)= -0.303695753 + a(2)= 3.621217259 d(2)= -0.168069685 + a(3)= 12.162483003 d(3)= -0.098115813 + a(4)= 45.855331264 d(4)= -0.060246641 + a(5)= 254.234598352 d(5)= -0.037263542 +Calculating one-electron matrices ... done ( 0.1 sec) +Calculating pre-screening matrices: ... + .... 1/r12 done ( 0.1 sec) + .... f12/r12 done ( 0.1 sec) + .... f12 done ( 0.1 sec) + .... f12^2 done ( 0.1 sec) + .... [f12,[T1,f12]] done ( 0.1 sec) + ... done ( 0.4 sec) +Making CABS spaces ... done ( 0.0 sec) +Calculating 2-index 2-center F12 integrals ... +Two index explicit correlation integrals op=0 ... done ( 0.0 sec) +Two index explicit correlation integrals op=1 ... done ( 0.0 sec) +Two index explicit correlation integrals op=2 ... done ( 0.0 sec) +Two index explicit correlation integrals op=3 ... done ( 0.0 sec) +Two index explicit correlation integrals op=4 ... done ( 0.0 sec) + done ( 0.1 sec) + +-------------- +DLPNO SETTINGS (2015 fully linear scaling implementation) +-------------- + +TCutMKN: 1.000e-03 +TCutPAO: 1.000e-03 +TCutPNO: 3.330e-07 +TCutPNOSingles: 9.990e-09 +TCutEN: 9.700e-01 +TCutPAOExt: 1.000e-01 +TCutPairs: 1.000e-04 +TCutPre: 1.000e-06 +TCutOSV: 1.000e-06 +TCutDOij: 1.000e-05 +TCutDO: 1.000e-02 +TCutC: 1.000e-04 +TCutCPAO: 1.000e-03 +TCutCMO: 1.000e-03 +TScaleDOMP2PreScr: 2.000e+00 +TScaleMKNMP2PreScr:1.000e+01 +TScalePNOMP2PreScr:1.000e+00 +PAO overlap thresh 1.000e-08 +Using PNOs for Singles Fock computation +Use new domains +Use fully linear algorithm +TCutTNO: 1.000e-09 +TCutMP2Pairs: 1.000e-05 +TCutDOStrong: 2.000e-03 +TCutMKNStrong: 1.000e-02 +TCutMKNWeak: 1.000e-01 +TCutDOWeak: 4.000e-03 +NTCutTNO: 1 + +-------------------------- +Calculating differential overlap integrals ... ok +-------------------------- +ELECTRON PAIR PRESCREENING +-------------------------- + +Dipole-based pair screening .... used + + TCutDOij = 1.000000e-05 + TCutPre = 1.000000e-06 + .... Finished loop over pairs +Total time spent in the prescreening ... 0.001 sec +sum of pair energies estimated for screened out pairs ... 0.000000000000 Eh +Thresholds for map construction and integral transformation for crude MP2: + TCutMKN ... 1.0e-02 + TCutDO ... 2.0e-02 + TCutPairs ... 1.0e-04 + TCutPNO_CrudeMP2 ... 3.3e-07 + TCutPNOSingles_CrudeMP2 ... 1.0e-08 +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 2 to 7 +Number of PAOs: 124 +Basis functions: 124 (42 shells) +Aux. functions: 192 (56 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs 6.0 + Aux shells -> PAOs 124.0 + MOs -> AO shells 42.0 + PAOs -> AO shells 42.0 + +Calculating integrals (0.3 sec, 1.092 MB) +Sorting integrals (0.1 sec, 1.090 MB) +Total time for the integral transformation: 1.3 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-02 + TCutDO = 2.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs +Making pair pair interaction lists ... done + + =========================== + 21 OF 21 PAIRS ARE KEPT CCSD PAIRS + 0 OF 21 PAIRS ARE KEPT MP2 PAIRS FOR (T) + 0 OF 21 PAIRS ARE SKIPPED + =========================== + +Total time spent in the initial guess ... 0.932 sec +SL-MP2 correlation energy (all non-screened pairs) ... -0.432984484935 Eh + +Initial PNO correlation energy ... -0.432243776847 Eh +sum of pair energies prescreened and skipped MP2 pairs... 0.000000000000 Eh +sum of pair energies of crude MP2 skipped pairs only ... 0.000000000000 Eh +sum of MP2 pair energies for pairs that were not kept ... 0.000000000000 Eh +sum of PNO error estimates for the kept pairs ... -0.000740708089 Eh + -------------------- +sum of all corrections -0.000740708089 +Initial total correlation energy -0.432984484935 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Thresholds for map construction and integral transformation for strong Triples: + TCutMKN ... 1.0e-02 + TCutDO ... 2.0e-02 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Thresholds for map construction and integral transformation for weak Triples: + TCutMKN ... 1.0e-01 + TCutDO ... 4.0e-02 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 2 to 7 +Number of PAOs: 124 +Basis functions: 124 (42 shells) +Aux. functions: 192 (56 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs 6.0 + Aux shells -> PAOs 124.0 + MOs -> AO shells 42.0 + PAOs -> AO shells 42.0 + +Calculating integrals (4.6 sec, 1.092 MB) +Sorting integrals (1.7 sec, 1.090 MB) +Total time for the integral transformation: 7.4 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-03 + TCutDO = 1.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs + + PNO Occupation Number Statistics: + | Av. % of trace(Dij) retained ... 99.911419918249 + | sigma^2 in % of trace(Dij) retained ... 1.55e-02 + | Av. % of trace(Di) retained ... 99.999436131119 + | sigma^2 in % of trace(Di) retained ... 1.67e-08 + Distributions of % trace(Dij) recovered: + | >= 99.9 ... 17 ( 81.0 % of all pairs) + | [99.0, 99.9) ... 4 ( 19.0 % of all pairs) + Distributions of % trace(Di) recovered : + | >= 99.9 ... 6 (100.0 % of all I-pairs ) + +Making pair pair interaction lists ... done + + =========================== + 21 OF 21 PAIRS ARE KEPT + =========================== + +Total time spent in the initial guess ... 1.910 sec +SL-MP2 correlation energy (all non-screened pairs) ... -0.433105594470 Eh + +Initial PNO correlation energy ... -0.432360275572 Eh +sum of pair energies estimated for screened out pairs ... 0.000000000000 Eh +sum of MP2 pair energies for pairs that were not kept ... 0.000000000000 Eh +sum of PNO error estimates for the kept pairs ... -0.000745318899 Eh + -------------------- +sum of all corrections -0.000745318899 +Initial total correlation energy -0.433105594470 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Number of pairs in F12 (TCutDOF12 = 3.000e-04) ... 21 + +Time for aux screen maps: 0.000 +Time for maps after fine MP2: 0.001 +----------------------------- +LOCAL RI TRANSFORMATION (IJV) +----------------------------- + +Orbital window: 2 to 7 +Basis functions: 124 (42 shells) +Aux. functions: 192 (56 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs(i) 6.0 + Aux shells -> MOs(j) 6.0 + MOs -> AO shells 42.0 + +Calculating integrals (0.7 sec, 0.055 MB) +Sorting integrals (0.1 sec, 0.053 MB) +Total time for the integral transformation: 1.0 sec +-------------------------------- +LOCAL RI TRANSFORMATION (VABPAO) +-------------------------------- + +Number of PAOs: 124 +Basis functions: 124 (42 shells) +Aux. functions: 192 (56 shells) + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> PAOs 124.0 + PAOs -> AO shells 42.0 + +Calculating integrals (2.9 sec, 43.995 MB) +Finished + + +------------------------------------- +Pair Pair Term precalculation with +RI-(ij|mn) and (im|jn) transformation +ON THE FLY +------------------------------------- + + IBatch 1 (of 1) ... done ( 0.238 sec) +Total EXT ... 0.238 sec + +--------------------- +RI-PNO TRANSFORMATION +--------------------- + +Total Number of PNOs ... 1040 +Average number of PNOs per pair ... 49 +Maximal number of PNOs per pair ... 64 + #pairs with 1 - 5 PNOs : 0 + #pairs with 6 - 10 PNOs : 0 + #pairs with 11 - 15 PNOs : 0 + #pairs with 16 - 20 PNOs : 0 + #pairs with 21 - 25 PNOs : 0 + #pairs with 26 - 30 PNOs : 0 + #pairs with 31 - 35 PNOs : 0 + #pairs with 36 - 40 PNOs : 3 + #pairs with 41 - 45 PNOs : 5 + #pairs with 46 - 50 PNOs : 1 + #pairs with 51 - 55 PNOs : 9 + #pairs with 56 - 60 PNOs : 2 + #pairs with 61 - 65 PNOs : 1 + +Generation of (ij|ab)[P] integrals ... on +Generation of (ia|bc)[P],(ja|bc)[P] integrals ... on +Storage of 3 and 4 external integrals ... on +Generation of ALL (ka|bc)[P] integrals ... on +Keep RI integrals in memory ... off + +Ibatch: 1 (of 1) +Starting 2-4 index PNO integral generation ... done + +Timings: +Total PNO integral transformation time ... 5.727 sec +Size of the 3-external file ... 21 MB +Size of the 4-external file ... 140 MB +Size of the IKJL file ... 0 MB +Size of the all 3-external file ... 63 MB +Size of the 1-external file ... 0 MB + +Making pair/pair overlap matrices ... done ( 4.021 sec) +Size of the pair overlap file ... 8 MB +Redoing the guess amplitudes ... done ( 0.024 sec) + +------------------------- +FINAL STARTUP INFORMATION +------------------------- + +E(0) ... -129.846955738 +E(SL-MP2) ... -0.433105594 +E(SL-MP2) including corrections ... -0.433105594 +Initial E(tot) ... -130.280061333 + ... 0.105291240 +Number of pairs included ... 21 +Total number of pairs ... 21 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of PNO amplitudes to be optimized ... 52540 +Number of non-PNO amplitudes ... 282576 +Untruncated number of regular amplitudes ... 282576 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -130.280095072 -0.432394015 0.000711579 0.026037088 1.94 + *** Turning on DIIS *** + 1 -130.286711303 -0.439010246 -0.006616230 0.021338386 1.87 + 2 -130.299370695 -0.451669638 -0.012659392 0.011358916 2.29 + 3 -130.303751125 -0.456050068 -0.004380430 0.005978100 1.93 + 4 -130.305398677 -0.457697620 -0.001647552 0.002180133 2.15 + 5 -130.305735629 -0.458034572 -0.000336952 0.000589218 1.59 + 6 -130.305808048 -0.458106991 -0.000072419 0.000169852 1.51 + 7 -130.305807016 -0.458105959 0.000001032 0.000079664 1.44 + 8 -130.305807976 -0.458106919 -0.000000960 0.000035573 1.49 + 9 -130.305807073 -0.458106016 0.000000903 0.000014039 1.49 + 10 -130.305807793 -0.458106736 -0.000000720 0.000003641 1.37 + --- The Coupled-Cluster iterations have converged --- +Making OccT1 to AO map ... ok +3-index local transformation (OBS,OBS/AUX) for op=0 ... done ( 0.2 sec) +3-index local transformation (OBS,CABS/AUX) for op=0 ... done ( 0.2 sec) +3-index local transformation (OBS,OBS/AUX) for op=1 ... done ( 0.2 sec) +3-index local transformation (OBS,CABS/AUX) for op=1 ... done ( 0.2 sec) +3-index local transformation (OBS,OBS/AUX) for op=2 ... done ( 0.2 sec) +3-index local transformation (OBS,CABS/AUX) for op=2 ... done ( 0.2 sec) +3-index local transformation (OBS,OBS/AUX) for op=3 ... done ( 0.2 sec) +3-index local transformation (OBS,CABS/AUX) for op=3 ... done ( 0.2 sec) +3-index local transformation (OBS,OBS/AUX) for op=4 ... done ( 0.2 sec) +3-index local transformation (OBS,CABS/AUX) for op=4 ... done ( 0.2 sec) +3-index local transformation (OBS,OBS/AUX) of (pa|X) ... done ( 0.8 sec) +3-index local transformation (OBS_T1,OBS/AUX) for op=0 ... done ( 0.1 sec) +3-index local transformation (OBS_T1,OBS/AUX) for op=1 ... done ( 0.2 sec) +3-index local transformation (OBS_F,OBS/AUX) for op=2 ... done ( 0.2 sec) +3-index local transformation (OBS_F,CABS/AUX)for op=2 ... done ( 0.2 sec) +------------------------ +RHF DLPNO F12 CORRECTION +------------------------ + +Doing SCF density matrices ... done ( 0.0 sec) +Calculating Coulomb operators + .... OBS/OBS done ( 0.3 sec) + .... CABS/OBS done ( 1.3 sec) + .... CABS/CABS done ( 1.5 sec) +Calculating Exchange operators + .... OBS/OBS done ( 0.5 sec) + .... CABS/OBS done ( 2.5 sec) + .... CABS/CABS done ( 2.8 sec) + .... exchange build done ( 5.9 sec) +Completing Fock operators ... done ( 0.0 sec) +Calculating F12 intermediates (incore) ... + +WARNING (ORCA_TOOLS): CalcCholeskyLLoc() returned with error 1 + Potentially linear dependencies in the aux basis! + + + +WARNING (ORCA_TOOLS): CalcCholeskyLLoc() returned with error 1 + Potentially linear dependencies in the aux basis! + + +Total T*B*T Contribution = 0.048850114230 + +Total V*T MP2 Contribution = -0.088141028565 + +Total V*T CCSD without S Contribution = -0.069720766635 + +Total V*T CCSD with S Contribution = -0.069714340015 + +DeltaEC_MP2 = -0.039290914335 + +DeltaEC_CCSD without S = -0.020870652405 + +DeltaEC_CCSD with S = -0.020864225785 +Total time of computation of intermediates ( 0.6 sec) +Calculating correlation correction ... done ( 0.0 sec) + +F12 correction : -0.020864225785 +HF basis set correction : -0.001275299750 +Sum of the two : -0.022139525535 + +Total time for F12 correction : 9.665 sec + .... cleaning up and leaving F12-CCSD + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +Uncorrected 0th order energy ... -129.846955738 +F12-HF basis set correction ... -0.001275300 +Corrected 0th order energy ... -129.848231038 + +E(CORR)(strong-pairs) ... -0.458106736 +E(CORR)(weak-pairs) ... -0.000745319 +E(CORR)(corrected) ... -0.458852055 +Uncorrected correlation energy ... -0.458106736 +F12-correction to the correlation energy ... -0.020864226 +Final F12 correlation energy ... -0.479716281 + +E(TOT)-before F12 corrections ... -130.305807793 +E(TOT)-after HF correction ... -130.307083093 +E(TOT)-after all F12 corrections ... -130.327947319 + +Singles Norm **1/2 ... 0.052724724 +T1 diagnostic ... 0.015220317 + +------------------ +LARGEST AMPLITUDES +------------------ + 6-> 8 6-> 8 0.081192 + 5-> 8 5-> 8 0.081192 + 6-> 8 5-> 8 0.067845 + 4-> 8 4-> 8 0.051113 + 7-> 9 7-> 9 0.049740 + 7-> 12 7-> 12 0.033369 + 4-> 10 4-> 10 0.032669 + 6-> 14 6-> 8 0.028873 + 6-> 8 6-> 14 0.028873 + 5-> 14 5-> 8 0.028873 + 5-> 8 5-> 14 0.028873 + 2-> 8 2-> 8 0.028622 + 3-> 8 3-> 8 0.028083 + 7-> 12 7-> 9 0.025994 + 7-> 9 7-> 12 0.025994 + 4-> 9 4-> 9 0.024077 + + +------------------------------------------- +DLPNO BASED TRIPLES CORRECTION +------------------------------------------- + +Singles multiplier ... 1.000000 +TCutTNO ... 1.000e-09 +TCutMP2Pairs ... 1.000e-05 +TCutDOStrong ... 2.000e-02 +TCutMKNStrong ... 1.000e-02 +TCutDOWeak ... 4.000e-02 +TCutMKNWeak ... 1.000e-01 + +Fragment selection .... not used +Fock matrix occ-virt block is zero --> Setting DT_in_Triples to false. +Number of Triples that are to be computed ... 50 + + . . . . . . . . . +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done ( 0.666 sec) +Triples timings: +Total time for T0 ... 0.714 sec +Total time for Iterative (T) ... 0.000 sec +Total time of overall (T) ... 0.802 sec + +Triples List generation ... 0.000 sec +TNO generation ... 0.032 sec +Pair density generation ... 0.001 sec +Look up tables ... 0.000 sec +Generating 3-index integrals ... 0.154 sec + Make 4-ind.int. from 3-ind.int... 0.199 sec + Projecting amplitudes (D + S) ... 0.018 sec + Downprojecting integrals ... 0.000 sec + Energy contr. (sum over a,b,c)... 0.078 sec +Fitting ET(->0) ... 0.000 sec + +Everything after 3-index ... 0.512 sec + +Timing details: + TNO integrals ... 0.332 sec + Reading 3-index integrals ... 0.008 sec + Sorting integrals ... 0.130 sec + Sorting integrals 1 ... 0.000 sec + Sorting integrals 2 ... 0.015 sec + Sorting integrals 3 ... 0.004 sec + Sorting integrals 4 ... 0.000 sec + Sorting integrals 5 ... 0.001 sec + Sorting integrals 6 ... 0.110 sec + Calculating local VM**-1/2 ... 0.002 sec + Orthogonal. integrals ... 0.003 sec + Multipl. 3-index integrals ... 0.189 sec + All concerning IRIab (w/TNO) ... 0.067 sec + + Calculate W0/W1 ... 0.216 sec + W 3-ext contribution ... 0.099 sec + W 3-int contribution ... 0.029 sec + Sorting W ... 0.082 sec + + V exchange contribution ... 0.029 sec + + Timings for Triples without generation + of 3-index integrals ... 0.512 sec + 0 weak pairs ... 0.512 sec + 1 weak pair ... 0.000 sec + 2 weak pairs ... 0.000 sec + 3 weak pairs ... 0.000 sec + Extra time for extrapolation ... 0.000 sec + +Number of Triples (0, 1, 2, 3 weak pairs; overall): 50 0 0 0 ( 50) +Number of Atoms (0, 1, 2, 3 weak pairs; overall): 3.0 0.0 0.0 0.0 ( 3) +Number of PAOs (0, 1, 2, 3 weak pairs; overall): 124.0 0.0 0.0 0.0 ( 124) +Number of AuxFcns (0, 1, 2, 3 weak pairs; overall): 179.2 0.0 0.0 0.0 ( 192) +Number of TNOs (0, 1, 2, 3 weak pairs ): 93.3 0.0 0.0 0.0 +Aver. Number of NTNO, Atoms, PAOs, AuxFcns / Triples: 50 93.3 3.0 124.0 179.2 + +Triples Correction (T) ... -0.020267176 +Final correlation energy (without F12) ... -0.479119231 +Final correlation energy (with F12) ... -0.499983457 +F12-E(CCSD) ... -130.327947319 +F12-E(CCSD(T)) ... -130.348214495 + + +Maximum memory used throughout the entire calculation: 361.8 MB + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 63.050 sec + +Localization of occupied MO's ... 0.670 sec ( 1.1%) +Fock Matrix Formation ... 0.215 sec ( 0.3%) +Global overlap, Fock, MKN matrices ... 0.102 sec ( 0.2%) +Differential overlap integrals ... 0.096 sec ( 0.2%) +Organizing maps ... 0.003 sec ( 0.0%) +RI 3-index integral generations ... 12.813 sec ( 20.3%) +RI-PNO integral transformation ... 11.131 sec ( 17.7%) +Initial Guess ... 2.885 sec ( 4.6%) +DIIS Solver ... 1.814 sec ( 2.9%) +State Vector Update ... 0.004 sec ( 0.0%) +Sigma-vector construction ... 17.254 sec ( 27.4%) + (0-ext) ... 0.034 sec ( 0.2% of sigma) + (2-ext Fock) ... 0.001 sec ( 0.0% of sigma) + (2-ext) ... 0.161 sec ( 0.9% of sigma) + (4-ext) ... 1.989 sec ( 11.5% of sigma) + (4-ext-corr) ... 6.655 sec ( 38.6% of sigma) + CCSD doubles correction ... 0.008 sec ( 0.0% of sigma) + ... 0.061 sec ( 0.4% of sigma) + (1-ext) ... 0.009 sec ( 0.1% of sigma) + (3-ext) ... 0.044 sec ( 0.3% of sigma) + Fock-dressing ... 1.484 sec ( 8.6% of sigma) + Singles amplitudes ... 0.062 sec ( 0.4% of sigma) + (ik|jl)-dressing ... 0.576 sec ( 3.3% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.576 sec ( 26.5% of sigma) + Pair energies ... 0.002 sec ( 0.0% of sigma) +Total Time for computing F12 ... 13.374 sec ( 21.2% of ALL) +Total Time for computing (T) ... 0.802 sec ( 1.3% of ALL) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -130.348214495060 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... hno_b2plypd3_ccpvtz_f12_tz.gbw +Electron density file ... hno_b2plypd3_ccpvtz_f12_tz.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.061598, 0.000000 1.125504) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.29155 -0.00000 -0.40111 +Nuclear contribution : 0.90967 0.00000 0.87942 + ----------------------------------------- +Total Dipole Moment : 0.61811 -0.00000 0.47831 + ----------------------------------------- +Magnitude (a.u.) : 0.78156 +Magnitude (Debye) : 1.98658 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 18.778050 1.415585 1.316351 +Rotational constants in MHz : 562951.785261 42438.162969 39463.224780 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.530228 -0.574195 0.000000 +x,y,z [Debye]: 1.347733 -1.459488 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 68.000 sec (= 1.133 min) +GTO integral calculation ... 1.611 sec (= 0.027 min) 2.4 % +SCF iterations ... 2.314 sec (= 0.039 min) 3.4 % +MDCI module ... 64.074 sec (= 1.068 min) 94.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 176 msec diff --git a/tamkin/test/test_orca_singlepointenergy.py b/tamkin/test/test_orca_singlepointenergy.py new file mode 100644 index 0000000..c1e8a61 --- /dev/null +++ b/tamkin/test/test_orca_singlepointenergy.py @@ -0,0 +1,12 @@ +import unittest +from get_energy_orca import get_energy_orca + + +class TestOrcaSPE(unittest.TestCase): + + def test_orca_spe(self): + self.assertEqual(get_energy_orca("hno_spe.out"), -130.348214495060, "Should be -130.348214495060") + +if __name__ == '__main__': + unittest.main() +