diff --git a/ORCA/ORCA5.0/1038.in b/ORCA/ORCA5.0/1038.in new file mode 100644 index 0000000..1550aa6 --- /dev/null +++ b/ORCA/ORCA5.0/1038.in @@ -0,0 +1,25 @@ +! hf sto-3g sp noautostart + +%coords + ctyp internal + charge 0 + mult 1 + pardef + royl=1.4; + row=2.501; + roh=0.968; + aoh=126.6; + oylMDA=0. + end + coords + C 0 0 0 0.000000 0.0000000 0.00000000 + DA 1 0 0 1.000000 0.0000000 0.00000000 + DA 1 2 0 1.000000 90.0000000 0.00000000 + DA 1 2 3 1.000000 90.0000000 270.00000000 + O 1 2 4 {royl} {OylMDA} 0.00000000 + O 1 2 4 {royl} {180.-OylMDA} 0.00000000 + O 1 2 4 {row} 90.00000000 0.00000000 + H 7 1 2 {roh} {aoh} 0.00000000 + H 7 1 2 {roh} {aoh} 180.00000000 + end + end diff --git a/ORCA/ORCA5.0/1038.out b/ORCA/ORCA5.0/1038.out new file mode 100644 index 0000000..e04ff7f --- /dev/null +++ b/ORCA/ORCA5.0/1038.out @@ -0,0 +1,722 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - 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 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + 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 and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + 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 + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + 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, DLPNO-MP2 response + 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, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert 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) + 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, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + 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: 5.1.0 + 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 + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +SCAN-COORDS +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = 1038.in +| 1> ! hf sto-3g sp noautostart +| 2> +| 3> %coords +| 4> ctyp internal +| 5> charge 0 +| 6> mult 1 +| 7> pardef +| 8> royl=1.4; +| 9> row=2.501; +| 10> roh=0.968; +| 11> aoh=126.6; +| 12> oylMDA=0. +| 13> end +| 14> coords +| 15> C 0 0 0 0.000000 0.0000000 0.00000000 +| 16> DA 1 0 0 1.000000 0.0000000 0.00000000 +| 17> DA 1 2 0 1.000000 90.0000000 0.00000000 +| 18> DA 1 2 3 1.000000 90.0000000 270.00000000 +| 19> O 1 2 4 {royl} {OylMDA} 0.00000000 +| 20> O 1 2 4 {royl} {180.-OylMDA} 0.00000000 +| 21> O 1 2 4 {row} 90.00000000 0.00000000 +| 22> H 7 1 2 {roh} {aoh} 0.00000000 +| 23> H 7 1 2 {roh} {aoh} 180.00000000 +| 24> end +| 25> end +| 26> +| 27> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + - 1.000000 0.000000 0.000000 + - 0.000000 1.000000 0.000000 + - 0.000000 -0.000000 1.000000 + O 1.400000 0.000000 0.000000 + O -1.400000 -0.000000 0.000000 + O 0.000000 -0.000000 2.501000 + H 0.777127 -0.000000 3.078146 + H -0.777127 -0.000000 3.078146 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 - 0.0000 0 0.000 1.889726 0.000000 0.000000 + 2 - 0.0000 0 0.000 0.000000 1.889726 0.000000 + 3 - 0.0000 0 0.000 0.000000 -0.000000 1.889726 + 4 O 8.0000 0 15.999 2.645617 0.000000 0.000000 + 5 O 8.0000 0 15.999 -2.645617 -0.000000 0.000000 + 6 O 8.0000 0 15.999 0.000000 -0.000000 4.726205 + 7 H 1.0000 0 1.008 1.468558 -0.000000 5.816852 + 8 H 1.0000 0 1.008 -1.468558 -0.000000 5.816852 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + - 1 0 0 1.000000000000 0.00000000 0.00000000 + - 1 2 0 1.000000000000 90.00000000 0.00000000 + - 1 2 3 1.000000000000 90.00000000 270.00000000 + O 1 2 4 1.400000000000 0.00000000 0.00000000 + O 1 2 4 1.400000000000 180.00000000 0.00000000 + O 1 2 4 2.501000000000 90.00000000 0.00000000 + H 7 1 2 0.968000000000 126.60000000 0.00000000 + H 7 1 2 0.968000000000 126.60000000 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + - 1 0 0 1.889726133921 0.00000000 0.00000000 + - 1 2 0 1.889726133921 90.00000000 0.00000000 + - 1 2 3 1.889726133921 90.00000000 270.00000000 + O 1 2 4 2.645616587490 0.00000000 0.00000000 + O 1 2 4 2.645616587490 180.00000000 0.00000000 + O 1 2 4 4.726205060937 90.00000000 0.00000000 + H 7 1 2 1.829254897636 126.60000000 0.00000000 + H 7 1 2 1.829254897636 126.60000000 180.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type - : contracted to pattern {} + Group 3 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 4 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1- basis set group => 2 +Atom 2- basis set group => 2 +Atom 3- basis set group => 2 +Atom 4O basis set group => 3 +Atom 5O basis set group => 3 +Atom 6O basis set group => 3 +Atom 7H basis set group => 4 +Atom 8H basis set group => 4 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file 1038.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 9 +Number of basis functions ... 22 +Number of shells ... 14 +Maximum angular momentum ... 1 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-10 +Primitive cut-off ... 1.000000e-11 +Primitive pair pre-selection threshold ... 1.000000e-11 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 14 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 105 +Shell pairs after pre-screening ... 101 +Total number of primitive shell pairs ... 945 +Primitive shell pairs kept ... 731 + la=0 lb=0: 51 shell pairs + la=1 lb=0: 40 shell pairs + la=1 lb=1: 10 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 98.199513832069 Eh + +SHARK setup successfully completed in 0.0 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 4.0 MB +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... 1038 + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 32 + Basis Dimension Dim .... 22 + Nuclear Repulsion ENuc .... 98.1995138321 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 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 5.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-06 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + 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 .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.362e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +Time for model grid setup = 0.021 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -259.7919451217 0.000000000000 0.07854617 0.00982685 0.1602290 0.7000 + 1 -259.8321364394 -0.040191317650 0.06156309 0.00764956 0.1199118 0.7000 + ***Turning on DIIS*** + 2 -259.8556659567 -0.023529517328 0.14876658 0.01631014 0.0849391 0.0000 + 3 -259.7797758346 0.075890122136 0.05673802 0.00524971 0.0513129 0.0000 + 4 -259.9232293349 -0.143453500362 0.02761510 0.00250644 0.0169401 0.0000 + 5 -259.9090138008 0.014215534120 0.02502975 0.00245307 0.0070788 0.0000 + 6 -259.9076461511 0.001367649709 0.00969158 0.00095009 0.0033416 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -259.90871149 -0.0010653376 0.001395 0.001395 0.003033 0.000297 + *** Restarting incremental Fock matrix formation *** + 8 -259.90982778 -0.0011162867 0.000291 0.000432 0.000885 0.000080 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -259.90982828 Eh -7072.50599 eV + +Components: +Nuclear Repulsion : 98.19951383 Eh 2672.14462 eV +Electronic Energy : -358.10934211 Eh -9744.65061 eV +One Electron Energy: -556.11689464 Eh -15132.71004 eV +Two Electron Energy: 198.00755253 Eh 5388.05943 eV + +Virial components: +Potential Energy : -517.57973914 Eh -14084.06072 eV +Kinetic Energy : 257.66991086 Eh 7011.55474 eV +Virial Ratio : 2.00869297 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0091e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 7.3186e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 5.5552e-05 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 2.8028e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.5808e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (1038.gbw) **** + **** DENSITY 1038.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (1038.en.tmp) **** + **** THE GBW FILE WAS UPDATED (1038.gbw) **** + **** DENSITY 1038.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.282187 -551.9064 + 1 2.0000 -20.281937 -551.8996 + 2 2.0000 -20.258609 -551.2648 + 3 2.0000 -11.198043 -304.7142 + 4 2.0000 -1.280311 -34.8390 + 5 2.0000 -1.263933 -34.3934 + 6 2.0000 -1.221997 -33.2522 + 7 2.0000 -0.662595 -18.0301 + 8 2.0000 -0.632183 -17.2026 + 9 2.0000 -0.499575 -13.5941 + 10 2.0000 -0.487418 -13.2633 + 11 2.0000 -0.475028 -12.9262 + 12 2.0000 -0.439683 -11.9644 + 13 2.0000 -0.407711 -11.0944 + 14 2.0000 -0.331957 -9.0330 + 15 2.0000 -0.327817 -8.9203 + 16 0.0000 0.225563 6.1379 + 17 0.0000 0.233414 6.3515 + 18 0.0000 0.387752 10.5513 + 19 0.0000 0.580675 15.8010 + 20 0.0000 0.720268 19.5995 + 21 0.0000 0.889337 24.2001 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.352898 + 1 -: 0.000000 + 2 -: 0.000000 + 3 -: 0.000000 + 4 O : -0.184129 + 5 O : -0.184129 + 6 O : -0.367116 + 7 H : 0.191238 + 8 H : 0.191238 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.357116 s : 3.357116 + pz : 0.669879 p : 2.289986 + px : 0.918551 + py : 0.701556 + 1 - + 2 - + 3 - + 4 O s : 3.922795 s : 3.922795 + pz : 1.671257 p : 4.261335 + px : 0.940625 + py : 1.649453 + 5 O s : 3.922795 s : 3.922795 + pz : 1.671257 p : 4.261335 + px : 0.940625 + py : 1.649453 + 6 O s : 3.819953 s : 3.819953 + pz : 1.472859 p : 4.547163 + px : 1.074765 + py : 1.999539 + 7 H s : 0.808762 s : 0.808762 + 8 H s : 0.808762 s : 0.808762 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.327973 + 1 -: 0.000000 + 2 -: 0.000000 + 3 -: 0.000000 + 4 O : -0.172061 + 5 O : -0.172061 + 6 O : -0.252957 + 7 H : 0.134553 + 8 H : 0.134553 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.323449 s : 3.323449 + pz : 0.677215 p : 2.348578 + px : 0.963812 + py : 0.707552 + 1 - + 2 - + 3 - + 4 O s : 3.867272 s : 3.867272 + pz : 1.668076 p : 4.304788 + px : 0.990250 + py : 1.646462 + 5 O s : 3.867272 s : 3.867272 + pz : 1.668076 p : 4.304788 + px : 0.990250 + py : 1.646462 + 6 O s : 3.668087 s : 3.668087 + pz : 1.484204 p : 4.584870 + px : 1.101143 + py : 1.999523 + 7 H s : 0.865447 s : 0.865447 + 8 H s : 0.865447 s : 0.865447 + + + ***************************** + * 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 C 5.6471 6.0000 0.3529 3.6668 3.6668 -0.0000 + 1 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 O 8.1841 8.0000 -0.1841 2.1227 2.1227 -0.0000 + 5 O 8.1841 8.0000 -0.1841 2.1227 2.1227 0.0000 + 6 O 8.3671 8.0000 -0.3671 1.9250 1.9250 -0.0000 + 7 H 0.8088 1.0000 0.1912 0.9634 0.9634 -0.0000 + 8 H 0.8088 1.0000 0.1912 0.9634 0.9634 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 4-O ) : 1.8230 B( 0-C , 5-O ) : 1.8230 B( 4-O , 5-O ) : 0.2928 +B( 6-O , 7-H ) : 0.9475 B( 6-O , 8-H ) : 0.9475 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.201 sec +Sum of individual times .... 0.113 sec ( 56.4%) + +Fock matrix formation .... 0.080 sec ( 39.8%) +Diagonalization .... 0.001 sec ( 0.4%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.3%) +Initial guess .... 0.010 sec ( 5.2%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.3%) +SOSCF solution .... 0.000 sec ( 0.1%) + +Maximum memory used throughout the entire SCF-calculation: 224.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -259.909828276323 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... 1038.gbw +Electron density ... 1038.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 1.408186) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 -3.58921 +Nuclear contribution : 0.00000 -0.00000 4.38139 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 0.79218 + ----------------------------------------- +Magnitude (a.u.) : 0.79218 +Magnitude (Debye) : 2.01357 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.263674 0.198948 0.113392 +Rotational constants in MHz : 7904.755979 5964.318355 3399.396387 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.792183 -0.000000 -0.000000 +x,y,z [Debye]: 2.013568 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 0.273 sec (= 0.005 min) +GTO integral calculation ... 0.049 sec (= 0.001 min) 18.1 % +SCF iterations ... 0.223 sec (= 0.004 min) 81.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 325 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index a016d24..441b2b2 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -886,6 +886,7 @@ regressions: - loc_entry: ORCA/ORCA4.2/water_mp3.out tests: - GenericMP3Test + - loc_entry: ORCA/ORCA5.0/1038.out - loc_entry: ORCA/ORCA5.0/1177.out - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log